data_r4ovjsf
# 
_audit.revision_id     1_0 
_audit.creation_date   2013-11-06 
_audit.update_record   "Initial release" 
# 
_cell.entry_id      4ovj 
_cell.length_a      59.7160 
_cell.length_b      38.8190 
_cell.length_c      82.4560 
_cell.angle_alpha   90.0000 
_cell.angle_beta    92.1480 
_cell.angle_gamma   90.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.97899 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.650 
_diffrn_reflns.pdbx_d_res_low    82.398 
_diffrn_reflns.limit_h_max       36 
_diffrn_reflns.limit_h_min       -36 
_diffrn_reflns.limit_k_max       23 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       49 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            45957 
_diffrn_reflns.pdbx_number_obs   42878 
# 
_entry.id   4ovj 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4ovj 
_symmetry.space_group_name_H-M   "P 1 21 1" 
_symmetry.Int_Tables_number      4 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 "X,  Y,  Z"       
2 "-X,  Y+1/2,  -Z" 
# 
loop_
_refln.crystal_id 
_refln.wavelength_id 
_refln.scale_group_code 
_refln.index_h 
_refln.index_k 
_refln.index_l 
_refln.status 
_refln.F_meas_au 
_refln.F_meas_sigma_au 
_refln.F_calc 
_refln.phase_calc 
_refln.phase_meas 
_refln.pdbx_I_plus 
_refln.pdbx_I_plus_sigma 
_refln.pdbx_I_minus 
_refln.pdbx_I_minus_sigma 
_refln.pdbx_HL_A_iso 
_refln.pdbx_HL_B_iso 
_refln.pdbx_HL_C_iso 
_refln.pdbx_HL_D_iso 
_refln.pdbx_anom_difference 
_refln.pdbx_anom_difference_sigma 
1 1 1 -36 0  1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -36 0  2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -36 0  3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -36 0  4  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -36 0  5  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -36 0  6  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -36 1  1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -36 1  2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -36 1  3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -36 1  4  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -36 1  5  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -36 1  6  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -36 2  1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -36 2  2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -36 2  3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -36 2  4  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 0  1  o 71.561  9.6110 71.448  0.0000  0.0000  54.119   13.601  54.119   13.601  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -35 0  2  o 87.331  9.5729 87.315  0.0000  0.0000  81.513   16.369  81.513   16.369  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -35 0  3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 0  4  o 19.551  13.491 13.105  0.0000  0.0000  -7.8745  16.608  -7.8745  16.608  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -35 0  5  o 36.928  19.090 21.796  0.0000  0.0000  23.146   17.944  23.146   17.944  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -35 0  6  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 0  7  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 0  8  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 0  9  o 111.051 8.5889 111.051 0.0000  0.0000  129.046  18.851  129.046  18.851  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -35 0  10 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 0  11 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 0  12 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 0  13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 0  14 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 1  1  o 46.952  11.005 41.761  0.0000  0.0000  24.912   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 1  2  o 42.930  11.848 37.042  0.0000  0.0000  21.094   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 1  3  o 34.361  12.911 22.560  0.0000  0.0000  11.358   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 1  4  o 36.202  13.192 15.097  0.0000  0.0000  13.506   12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 1  5  o 31.137  13.090 21.031  0.0000  0.0000  4.7247   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 1  6  o 54.407  14.130 50.642  0.0000  0.0000  35.459   15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 1  7  f 42.599  12.837 36.106  0.0000  0.0000  21.046   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 1  8  o 24.937  11.371 20.096  0.0000  0.0000  -5.4883  12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 1  9  o 65.305  9.9021 59.890  0.0000  0.0000  45.958   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 1  10 o 62.670  11.854 57.151  0.0000  0.0000  44.622   14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 1  11 o 39.042  14.536 23.368  0.0000  0.0000  16.035   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 1  12 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 1  13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 1  14 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 2  1  o 55.505  11.054 47.298  0.0000  0.0000  34.648   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 2  2  o 60.030  8.7053 51.232  0.0000  0.0000  38.179   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 2  3  o 40.041  11.996 35.177  0.0000  0.0000  18.278   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 2  4  o 27.119  11.757 20.782  0.0000  0.0000  0.8113   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 2  5  o 51.734  13.541 43.369  0.0000  0.0000  31.737   14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 2  6  o 46.539  11.571 37.970  0.0000  0.0000  24.817   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 2  7  o 38.180  12.625 27.364  0.0000  0.0000  16.322   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 2  8  o 113.957 7.0776 111.071 0.0000  0.0000  135.011  16.131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 2  9  o 89.670  7.9567 86.223  0.0000  0.0000  84.424   14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 2  10 o 39.801  13.608 34.823  0.0000  0.0000  17.801   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 2  11 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 2  12 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 2  13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 3  1  f 31.781  11.675 26.086  0.0000  0.0000  9.8312   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 3  2  o 32.558  11.754 22.515  0.0000  0.0000  10.642   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 3  3  o 39.382  13.483 25.807  0.0000  0.0000  17.372   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 3  4  o 44.446  11.664 31.462  0.0000  0.0000  22.669   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 3  5  o 98.367  7.7869 95.876  0.0000  0.0000  101.414  15.319  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 3  6  o 39.174  14.009 31.559  0.0000  0.0000  16.751   13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 3  7  o 40.577  14.144 32.980  0.0000  0.0000  18.517   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 3  8  f 77.544  8.8008 72.746  0.0000  0.0000  63.807   13.649  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 3  9  o 39.538  13.759 33.210  0.0000  0.0000  17.419   13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 3  10 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 3  11 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 3  12 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 4  1  f 69.148  8.0405 61.250  0.0000  0.0000  50.253   11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 4  2  o 33.896  12.499 7.7934  0.0000  0.0000  11.406   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 4  3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 4  4  o 87.033  8.7461 84.729  0.0000  0.0000  80.320   15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 4  5  o 38.643  13.617 31.027  0.0000  0.0000  16.369   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 4  6  o 92.239  8.5112 87.154  0.0000  0.0000  89.960   15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 4  7  o 37.920  14.024 31.127  0.0000  0.0000  15.033   14.079  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 4  8  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 4  9  o 23.105  10.831 11.324  0.0000  0.0000  -9.9743  12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 4  10 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 4  11 o 116.859 10.475 113.062 0.0000  0.0000  149.615  24.482  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 5  1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 5  2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 5  3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 5  4  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 5  5  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 5  6  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -35 5  7  o 53.500  13.647 47.343  0.0000  0.0000  34.266   14.651  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -35 5  8  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 0  1  o 75.594  14.919 75.594  0.0000  0.0000  66.527   20.092  66.527   20.092  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -34 0  2  o 45.376  19.572 37.134  0.0000  0.0000  32.071   18.135  32.071   18.135  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -34 0  3  o 46.797  17.844 46.609  0.0000  0.0000  31.737   15.653  31.737   15.653  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -34 0  4  o 22.937  13.266 17.950  0.0000  0.0000  7.4450   9.6880  7.4450   9.6880  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -34 0  5  o 21.270  13.965 12.522  0.0000  0.0000  0.3818   14.365  0.3818   14.365  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -34 0  6  o 31.777  18.269 17.256  0.0000  0.0000  15.844   18.231  15.844   18.231  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -34 0  7  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 0  8  o 107.526 9.3213 107.526 0.0000  0.0000  121.553  19.758  121.553  19.758  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -34 0  9  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 0  10 o 38.305  17.084 36.851  0.0000  0.0000  22.812   13.792  22.812   13.792  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -34 0  11 o 113.873 9.8210 113.873 0.0000  0.0000  136.682  22.049  136.682  22.049  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -34 0  12 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 0  13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 0  14 f 159.776 10.288 159.776 0.0000  0.0000  268.878  32.596  268.878  32.596  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -34 0  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 0  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 0  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 0  18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 1  1  f 34.566  13.170 24.509  0.0000  0.0000  10.786   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 1  2  o 39.003  13.229 32.648  0.0000  0.0000  16.513   12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 1  3  o 92.553  6.3682 90.209  0.0000  0.0000  87.955   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 1  4  o 42.322  9.8697 35.632  0.0000  0.0000  19.758   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 1  5  o 39.421  11.833 30.407  0.0000  0.0000  17.372   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 1  6  o 83.074  9.2779 80.157  0.0000  0.0000  73.066   15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 1  7  o 66.273  10.118 60.305  0.0000  0.0000  47.008   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 1  8  o 60.321  12.294 50.066  0.0000  0.0000  41.234   14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 1  9  o 40.716  13.173 34.090  0.0000  0.0000  18.565   12.217  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 1  10 o 147.523 6.3406 143.789 0.0000  0.0000  223.540  18.708  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 1  11 o 65.096  10.814 61.719  0.0000  0.0000  45.767   14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 1  12 o 41.136  15.016 34.861  0.0000  0.0000  18.135   16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 1  13 o 32.523  14.108 25.780  0.0000  0.0000  2.5771   16.990  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 1  14 o 114.579 9.6216 111.490 0.0000  0.0000  140.882  22.049  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 1  15 o 49.916  13.527 45.141  0.0000  0.0000  29.541   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 1  16 o 128.098 7.8610 124.775 0.0000  0.0000  172.093  20.140  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 1  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 1  18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 2  1  o 52.339  12.356 47.848  0.0000  0.0000  31.259   12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 2  2  f 42.573  11.460 38.730  0.0000  0.0000  20.426   9.9743  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 2  3  o 77.079  7.4608 72.438  0.0000  0.0000  61.660   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 2  4  o 86.618  7.2178 83.584  0.0000  0.0000  77.695   12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 2  5  o 114.787 6.2988 111.881 0.0000  0.0000  135.346  14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 2  6  o 49.221  13.510 46.154  0.0000  0.0000  28.205   13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 2  7  o 27.681  12.033 21.805  0.0000  0.0000  0.3341   12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 2  8  o 35.064  13.206 29.123  0.0000  0.0000  11.549   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 2  9  o 55.577  11.384 49.355  0.0000  0.0000  34.552   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 2  10 o 44.172  12.846 37.053  0.0000  0.0000  22.335   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 2  11 o 49.422  13.587 45.590  0.0000  0.0000  28.539   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 2  12 o 37.245  14.864 29.925  0.0000  0.0000  11.883   16.656  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 2  13 o 72.914  9.7851 66.953  0.0000  0.0000  57.126   14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 2  14 o 38.277  12.812 32.789  0.0000  0.0000  16.369   11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 2  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 2  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 2  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 2  18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 3  1  o 85.659  6.9921 82.254  0.0000  0.0000  75.834   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 3  2  o 50.078  12.661 45.392  0.0000  0.0000  28.825   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 3  3  o 23.932  10.918 19.330  0.0000  0.0000  -5.7746  11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 3  4  o 96.449  6.7542 93.618  0.0000  0.0000  95.925   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 3  5  f 65.691  9.7714 61.871  0.0000  0.0000  45.958   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 3  6  o 23.326  10.503 9.4703  0.0000  0.0000  -3.5793  10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 3  7  o 40.405  12.897 35.103  0.0000  0.0000  18.278   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 3  8  o 40.358  13.608 30.704  0.0000  0.0000  17.992   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 3  9  o 79.795  9.0311 76.464  0.0000  0.0000  67.243   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 3  10 o 31.521  12.060 25.062  0.0000  0.0000  8.6381   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 3  11 o 82.437  8.0758 78.665  0.0000  0.0000  71.252   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 3  12 o 86.490  8.6079 83.027  0.0000  0.0000  79.127   14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 3  13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 3  14 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 3  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 3  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 3  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 4  1  o 98.077  7.6396 94.883  0.0000  0.0000  99.982   14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 4  2  o 43.429  15.435 41.059  0.0000  0.0000  20.903   16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 4  3  o 106.017 5.8745 103.333 0.0000  0.0000  115.015  12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 4  4  o 38.156  11.360 32.515  0.0000  0.0000  16.178   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 4  5  o 40.231  12.346 36.863  0.0000  0.0000  18.183   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 4  6  o 41.454  13.732 30.567  0.0000  0.0000  19.281   13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 4  7  o 65.360  10.441 62.168  0.0000  0.0000  45.958   13.649  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 4  8  o 86.007  9.0724 83.631  0.0000  0.0000  78.315   15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 4  9  o 86.305  8.0181 83.198  0.0000  0.0000  78.029   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 4  10 o 76.676  7.4067 73.297  0.0000  0.0000  61.278   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 4  11 o 73.569  9.6657 69.963  0.0000  0.0000  58.128   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 4  12 o 45.607  15.231 41.959  0.0000  0.0000  24.817   16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 4  13 o 29.070  13.085 6.1848  0.0000  0.0000  -3.2452  15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 4  14 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 4  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 4  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 5  1  o 111.168 6.7829 108.352 0.0000  0.0000  127.662  15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 5  2  o 62.933  8.4175 57.004  0.0000  0.0000  41.615   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 5  3  o 51.679  12.758 48.440  0.0000  0.0000  30.877   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 5  4  o 58.482  11.797 55.433  0.0000  0.0000  38.657   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 5  5  o 62.395  12.372 54.493  0.0000  0.0000  44.383   14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 5  6  o 42.253  14.193 37.770  0.0000  0.0000  20.426   14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 5  7  o 38.058  13.618 33.544  0.0000  0.0000  15.510   13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 5  8  o 99.915  7.6424 95.766  0.0000  0.0000  104.420  15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 5  9  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 5  10 o 37.748  14.106 30.973  0.0000  0.0000  14.651   14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 5  11 o 28.040  12.634 23.269  0.0000  0.0000  -3.4839  14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 5  12 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 5  13 o 95.116  8.3540 90.052  0.0000  0.0000  95.544   15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 5  14 o 37.157  13.948 25.031  0.0000  0.0000  14.174   14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 5  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 6  1  o 60.992  12.088 56.832  0.0000  0.0000  42.522   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 6  2  o 68.089  10.654 64.388  0.0000  0.0000  50.540   14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 6  3  o 98.715  8.0495 95.339  0.0000  0.0000  102.464  15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 6  4  o 25.496  11.614 17.875  0.0000  0.0000  -5.3451  13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 6  5  o 29.610  11.553 24.191  0.0000  0.0000  7.1586   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 6  6  o 107.382 6.8442 104.662 0.0000  0.0000  119.596  14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 6  7  o 30.953  13.433 9.3449  0.0000  0.0000  2.0521   15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 6  8  o 24.742  11.456 17.850  0.0000  0.0000  -8.1131  13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 6  9  o 28.272  12.603 15.244  0.0000  0.0000  -2.0521  14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 6  10 o 27.339  12.442 20.907  0.0000  0.0000  -5.2974  14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 6  11 f 57.577  12.111 50.433  0.0000  0.0000  38.132   13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 6  12 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 6  13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 7  1  o 26.355  11.170 19.859  0.0000  0.0000  2.1953   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 7  2  o 19.715  9.4033 10.422  0.0000  0.0000  -11.4060 10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 7  3  o 25.532  11.372 10.339  0.0000  0.0000  -2.1953  11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 7  4  o 67.753  10.742 64.527  0.0000  0.0000  50.110   14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 7  5  o 55.332  13.048 41.383  0.0000  0.0000  35.889   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 7  6  o 66.559  10.970 62.499  0.0000  0.0000  48.583   14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 7  7  f 56.121  13.356 51.345  0.0000  0.0000  37.225   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 7  8  o 47.737  12.857 37.961  0.0000  0.0000  26.821   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -34 7  9  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 7  10 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 8  1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 8  2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -34 8  3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 0  1  o 164.861 7.4873 164.861 0.0000  0.0000  277.325  24.578  277.325  24.578  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -33 0  2  o 38.820  17.492 35.039  0.0000  0.0000  23.194   14.460  23.194   14.460  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -33 0  3  o 37.333  17.994 36.041  0.0000  0.0000  22.096   15.463  22.096   15.463  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -33 0  4  o 115.304 9.9081 115.304 0.0000  0.0000  139.163  22.526  139.163  22.526  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -33 0  5  o 28.760  16.996 23.061  0.0000  0.0000  11.406   16.465  11.406   16.465  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -33 0  6  o 103.062 8.3252 103.062 0.0000  0.0000  110.243  16.942  110.243  16.942  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -33 0  7  o 34.695  19.095 5.9855  0.0000  0.0000  19.424   18.851  19.424   18.851  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -33 0  8  o 86.585  13.848 86.585  0.0000  0.0000  83.040   22.478  83.040   22.478  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -33 0  9  o 32.827  18.532 31.215  0.0000  0.0000  17.038   18.374  17.038   18.374  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -33 0  10 o 50.001  21.268 49.904  0.0000  0.0000  39.038   21.476  39.038   21.476  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -33 0  11 o 39.623  16.633 38.652  0.0000  0.0000  23.528   13.172  23.528   13.172  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -33 0  12 o 41.580  21.588 30.954  0.0000  0.0000  29.493   23.003  29.493   23.003  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -33 0  13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 0  14 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 0  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 0  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 0  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 0  18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 0  19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 0  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 0  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 0  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 1  1  o 61.480  7.6461 53.854  0.0000  0.0000  38.943   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 1  2  o 89.534  7.7555 86.713  0.0000  0.0000  82.658   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 1  3  o 117.596 7.3455 114.618 0.0000  0.0000  142.170  17.276  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 1  4  o 66.850  9.0665 63.616  0.0000  0.0000  46.626   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 1  5  o 77.927  6.6754 75.291  0.0000  0.0000  62.184   10.404  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 1  6  o 76.324  7.2220 73.327  0.0000  0.0000  59.941   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 1  7  o 81.152  8.8507 74.429  0.0000  0.0000  68.818   14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 1  8  o 77.106  9.9649 71.806  0.0000  0.0000  62.948   15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 1  9  o 128.516 8.0025 125.261 0.0000  0.0000  171.568  20.569  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 1  10 o 71.434  7.8834 68.354  0.0000  0.0000  52.974   11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 1  11 o 98.547  7.6274 95.558  0.0000  0.0000  100.602  15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 1  12 o 83.478  10.433 79.068  0.0000  0.0000  74.450   17.419  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 1  13 o 32.471  13.705 19.763  0.0000  0.0000  4.4861   15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 1  14 f 42.163  15.468 32.065  0.0000  0.0000  19.042   17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 1  15 o 54.074  11.389 48.819  0.0000  0.0000  32.786   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 1  16 o 26.877  12.197 13.552  0.0000  0.0000  -5.1065  14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 1  17 o 60.950  13.288 58.658  0.0000  0.0000  43.047   15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 1  18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 1  19 o 115.607 9.6805 112.543 0.0000  0.0000  143.602  22.383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 1  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 1  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 1  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 2  1  o 122.241 5.5633 119.145 0.0000  0.0000  151.954  13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 2  2  o 84.339  8.1201 80.625  0.0000  0.0000  73.686   13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 2  3  o 37.546  12.003 34.801  0.0000  0.0000  15.176   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 2  4  o 37.279  11.237 32.949  0.0000  0.0000  15.129   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 2  5  o 91.817  5.9514 88.147  0.0000  0.0000  85.999   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 2  6  o 81.961  7.7734 79.365  0.0000  0.0000  69.534   12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 2  7  o 73.337  8.5574 70.843  0.0000  0.0000  56.124   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 2  8  o 49.680  13.623 43.415  0.0000  0.0000  28.396   13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 2  9  o 106.935 6.2257 104.228 0.0000  0.0000  117.067  13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 2  10 o 36.790  13.787 31.241  0.0000  0.0000  12.838   13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 2  11 o 84.127  7.8570 78.645  0.0000  0.0000  73.495   13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 2  12 o 30.093  13.352 16.548  0.0000  0.0000  -1.9567  16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 2  13 o 28.095  12.849 20.249  0.0000  0.0000  -7.3018  16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 2  14 f 75.749  10.017 73.153  0.0000  0.0000  61.325   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 2  15 o 98.640  8.0073 95.876  0.0000  0.0000  101.509  15.797  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 2  16 o 65.494  10.566 62.056  0.0000  0.0000  46.197   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 2  17 o 37.182  13.988 30.300  0.0000  0.0000  13.697   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 2  18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 2  19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 2  20 o 114.193 8.9227 110.852 0.0000  0.0000  138.639  20.378  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 2  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 3  1  o 59.585  9.4511 54.215  0.0000  0.0000  37.368   11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 3  2  o 70.309  7.1611 66.440  0.0000  0.0000  50.922   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 3  3  o 135.177 6.3902 131.756 0.0000  0.0000  187.126  17.276  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 3  4  o 81.245  7.8713 78.586  0.0000  0.0000  68.436   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 3  5  f 165.417 6.7655 161.230 0.0000  0.0000  281.142  22.383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 3  6  o 68.794  9.5040 64.167  0.0000  0.0000  49.919   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 3  7  o 42.627  13.235 39.306  0.0000  0.0000  20.426   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 3  8  o 76.529  7.0780 72.943  0.0000  0.0000  60.371   10.833  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 3  9  o 31.038  13.144 15.313  0.0000  0.0000  3.3407   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 3  10 o 26.135  11.262 20.146  0.0000  0.0000  0.5727   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 3  11 o 56.952  12.411 53.040  0.0000  0.0000  36.795   13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 3  12 o 30.794  13.097 21.171  0.0000  0.0000  3.1975   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 3  13 o 121.588 7.0062 118.509 0.0000  0.0000  152.812  17.038  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 3  14 o 45.852  14.123 23.496  0.0000  0.0000  24.387   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 3  15 o 84.575  9.1131 81.133  0.0000  0.0000  75.595   15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 3  16 o 35.776  14.344 25.901  0.0000  0.0000  10.308   15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 3  17 o 21.666  10.448 5.7783  0.0000  0.0000  -17.6102 13.506  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 3  18 o 42.941  15.670 36.686  0.0000  0.0000  20.855   17.515  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 3  19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 3  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 3  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 4  1  o 37.764  13.085 33.191  0.0000  0.0000  14.985   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 4  2  o 71.944  6.7662 67.249  0.0000  0.0000  53.212   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 4  3  o 118.001 6.2688 115.012 0.0000  0.0000  142.600  14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 4  4  o 75.472  6.9558 72.579  0.0000  0.0000  58.653   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 4  5  o 42.744  14.098 38.514  0.0000  0.0000  20.378   13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 4  6  o 93.170  7.7858 89.527  0.0000  0.0000  90.055   14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 4  7  o 44.671  10.833 38.742  0.0000  0.0000  22.192   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 4  8  o 43.800  14.312 37.405  0.0000  0.0000  21.667   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 4  9  o 85.185  6.7229 82.548  0.0000  0.0000  74.688   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 4  10 o 49.435  13.176 44.842  0.0000  0.0000  28.253   13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 4  11 o 50.324  11.966 47.398  0.0000  0.0000  28.778   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 4  12 o 82.862  9.7047 79.921  0.0000  0.0000  73.066   16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 4  13 o 34.729  12.504 25.439  0.0000  0.0000  12.074   11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 4  14 o 108.519 7.0804 105.770 0.0000  0.0000  121.840  15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 4  15 o 45.423  13.747 32.131  0.0000  0.0000  24.101   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 4  16 o 56.469  11.679 50.670  0.0000  0.0000  36.270   12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 4  17 o 44.193  14.547 35.482  0.0000  0.0000  23.003   14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 4  18 o 110.056 9.4532 107.269 0.0000  0.0000  129.666  20.808  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 4  19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 4  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 5  1  o 47.817  12.918 43.703  0.0000  0.0000  26.153   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 5  2  o 48.266  12.040 41.294  0.0000  0.0000  26.344   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 5  3  o 18.775  8.6991 12.026  0.0000  0.0000  -5.8701  7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 5  4  o 36.056  12.838 32.536  0.0000  0.0000  13.220   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 5  5  o 62.586  8.2735 57.021  0.0000  0.0000  40.900   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 5  6  o 68.960  9.6196 65.543  0.0000  0.0000  50.444   13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 5  7  o 103.891 7.6714 101.260 0.0000  0.0000  112.199  15.940  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 5  8  o 75.178  13.747 72.562  0.0000  0.0000  65.096   19.901  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 5  9  o 112.378 6.7523 109.533 0.0000  0.0000  130.239  15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 5  10 o 109.226 7.7555 106.461 0.0000  0.0000  124.178  16.942  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 5  11 o 87.455  9.8226 83.504  0.0000  0.0000  81.465   17.181  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 5  12 o 128.980 7.5482 125.622 0.0000  0.0000  172.857  19.471  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 5  13 o 21.351  10.296 9.4600  0.0000  0.0000  -17.5147 13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 5  14 o 69.476  8.4834 66.855  0.0000  0.0000  50.922   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 5  15 o 26.612  11.727 19.416  0.0000  0.0000  -0.7636  12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 5  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 5  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 5  18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 5  19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 6  1  o 28.014  5.7344 17.770  0.0000  0.0000  8.3040   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 6  2  o 43.884  12.292 40.017  0.0000  0.0000  21.953   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 6  3  o 28.394  12.194 20.679  0.0000  0.0000  1.5749   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 6  4  o 36.067  13.321 31.295  0.0000  0.0000  12.838   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 6  5  o 97.903  7.8481 92.849  0.0000  0.0000  99.886   15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 6  6  o 72.333  8.2473 69.238  0.0000  0.0000  54.740   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 6  7  o 99.755  6.6260 97.229  0.0000  0.0000  102.464  13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 6  8  o 38.772  14.123 32.842  0.0000  0.0000  15.510   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 6  9  o 52.765  13.580 42.805  0.0000  0.0000  32.452   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 6  10 o 26.079  11.997 21.173  0.0000  0.0000  -7.7313  14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 6  11 o 67.252  12.115 64.106  0.0000  0.0000  51.160   15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 6  12 o 46.791  13.198 41.709  0.0000  0.0000  25.676   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 6  13 o 32.451  12.765 27.548  0.0000  0.0000  8.8290   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 6  14 o 54.434  12.858 49.247  0.0000  0.0000  34.600   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 6  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 6  16 o 37.264  14.471 32.035  0.0000  0.0000  13.315   15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 6  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 7  1  o 15.385  6.4976 6.9208  0.0000  0.0000  0.3341   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 7  2  o 28.127  12.053 19.975  0.0000  0.0000  1.6703   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 7  3  o 33.293  12.761 24.840  0.0000  0.0000  9.7834   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 7  4  o 28.573  12.062 9.4070  0.0000  0.0000  2.9112   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 7  5  o 25.333  11.325 16.338  0.0000  0.0000  -2.9112  11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 7  6  o 83.268  9.3708 77.693  0.0000  0.0000  73.686   15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 7  7  o 41.814  14.241 36.169  0.0000  0.0000  19.758   14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 7  8  o 27.688  12.234 16.859  0.0000  0.0000  -1.0977  13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 7  9  o 96.947  6.9656 93.752  0.0000  0.0000  97.548   13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 7  10 o 22.763  10.717 10.951  0.0000  0.0000  -11.3583 12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 7  11 o 69.924  11.603 67.263  0.0000  0.0000  54.119   16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 7  12 o 35.787  13.154 15.275  0.0000  0.0000  13.076   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 7  13 o 100.911 6.7629 97.262  0.0000  0.0000  105.518  13.649  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 7  14 o 42.846  13.191 29.305  0.0000  0.0000  21.428   12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 7  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 8  1  o 50.541  3.6826 46.740  0.0000  0.0000  25.819   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 8  2  o 28.346  8.0971 12.648  0.0000  0.0000  8.6858   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 8  3  o 65.171  10.838 62.755  0.0000  0.0000  46.436   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 8  4  o 18.716  9.2177 8.6644  0.0000  0.0000  -23.8620 12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 8  5  o 86.063  8.9556 83.586  0.0000  0.0000  78.792   15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 8  6  o 47.710  12.283 37.645  0.0000  0.0000  26.391   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 8  7  o 64.807  9.2787 61.527  0.0000  0.0000  44.861   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 8  8  o 86.237  9.6569 83.934  0.0000  0.0000  79.842   16.656  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 8  9  o 62.654  12.592 58.709  0.0000  0.0000  45.242   15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 8  10 o 42.174  14.098 37.999  0.0000  0.0000  20.569   13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 8  11 o 64.532  10.317 56.350  0.0000  0.0000  45.242   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 8  12 o 65.174  10.288 61.856  0.0000  0.0000  46.245   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 8  13 o 71.141  9.8949 68.472  0.0000  0.0000  54.930   14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 9  1  o 14.869  6.6268 2.9589  0.0000  0.0000  -1.3840  4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 9  2  o 61.481  4.1529 53.010  0.0000  0.0000  38.322   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 9  3  o 38.562  12.457 29.470  0.0000  0.0000  16.799   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 9  4  o 64.754  11.906 60.334  0.0000  0.0000  47.724   14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 9  5  o 75.953  10.148 71.959  0.0000  0.0000  62.519   15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 9  6  o 49.157  14.590 43.990  0.0000  0.0000  29.303   15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 9  7  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -33 9  8  o 93.516  7.9357 90.024  0.0000  0.0000  92.155   14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -33 9  9  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 0  1  o 94.519  4.5157 94.519  0.0000  0.0000  90.342   8.4949  90.342   8.4949  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -32 0  2  o 51.174  4.8364 47.351  0.0000  0.0000  27.012   4.8679  27.012   4.8679  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -32 0  3  o 22.347  7.2662 11.907  0.0000  0.0000  6.3950   2.8634  6.3950   2.8634  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -32 0  4  o 39.314  5.1872 39.264  0.0000  0.0000  15.844   4.0565  15.844   4.0565  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -32 0  5  o 130.071 5.3396 130.071 0.0000  0.0000  171.091  13.840  171.091  13.840  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -32 0  6  o 62.500  17.696 62.496  0.0000  0.0000  49.394   19.137  49.394   19.137  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -32 0  7  o 50.427  14.780 50.278  0.0000  0.0000  32.118   12.933  32.118   12.933  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -32 0  8  o 55.404  18.868 53.226  0.0000  0.0000  41.806   18.708  41.806   18.708  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -32 0  9  o 90.947  13.934 90.927  0.0000  0.0000  90.294   24.053  90.294   24.053  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -32 0  10 o 89.052  12.309 89.036  0.0000  0.0000  84.424   21.476  84.424   21.476  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -32 0  11 f 103.636 9.7864 103.636 0.0000  0.0000  112.724  19.949  112.724  19.949  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -32 0  12 o 47.348  20.619 47.139  0.0000  0.0000  34.600   20.092  34.600   20.092  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -32 0  13 o 45.017  22.882 44.971  0.0000  0.0000  34.123   25.532  34.123   25.532  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -32 0  14 o 22.522  15.559 18.054  0.0000  0.0000  -10.8334 22.192  -10.8334 22.192  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -32 0  15 o 40.468  17.864 39.192  0.0000  0.0000  25.294   15.081  25.294   15.081  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -32 0  16 o 41.708  16.072 38.909  0.0000  0.0000  24.960   12.647  24.960   12.647  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -32 0  17 o 92.525  9.8154 92.525  0.0000  0.0000  90.962   17.801  90.962   17.801  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -32 0  18 o 33.495  17.960 12.664  0.0000  0.0000  18.421   16.322  18.421   16.322  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -32 0  19 o 43.903  19.871 43.421  0.0000  0.0000  30.973   18.660  30.973   18.660  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -32 0  20 o 52.085  19.416 51.653  0.0000  0.0000  39.468   18.756  39.468   18.756  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -32 0  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 0  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 0  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 0  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 1  1  o 74.437  2.1331 62.435  273.500 273.500 58.701   4.4861  52.640   4.4861  0.02   -0.26  0.05  0.01   4.071175       4.266253 
1 1 1 -32 1  2  o 130.586 2.0938 127.282 32.300  32.300  166.652  7.7313  175.768  7.7313  0.07   0.04   -0.00 -0.01  -3.490143      4.187513 
1 1 1 -32 1  3  o 66.851  3.4432 63.086  35.800  35.800  49.299   6.4905  41.186   6.4905  0.19   0.13   -0.01 -0.03  6.068058       6.886477 
1 1 1 -32 1  4  o 106.190 3.4269 103.331 135.500 135.500 130.716  10.213  98.264   10.213  -0.54  0.53   -0.00 0.05   15.28036       6.853756 
1 1 1 -32 1  5  o 43.765  5.1252 39.317  0.0000  0.0000  19.376   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 1  6  o 28.384  6.7342 6.0626  0.0000  0.0000  8.5426   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 1  7  o 49.200  8.8591 41.976  0.0000  0.0000  25.771   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 1  8  o 142.490 6.5981 138.880 0.0000  0.0000  207.218  18.803  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 1  9  o 70.169  9.4538 66.118  0.0000  0.0000  51.399   13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 1  10 o 175.489 6.7715 171.044 0.0000  0.0000  315.027  23.767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 1  11 o 121.238 5.8455 118.168 0.0000  0.0000  149.472  14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 1  12 o 176.031 7.2523 171.573 0.0000  0.0000  317.938  25.532  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 1  13 o 43.791  14.594 35.972  0.0000  0.0000  20.999   14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 1  14 o 106.716 6.4845 104.015 0.0000  0.0000  116.638  13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 1  15 o 82.688  7.9070 78.924  0.0000  0.0000  70.966   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 1  16 o 45.013  12.092 40.863  0.0000  0.0000  22.860   11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 1  17 o 82.244  8.6751 76.037  0.0000  0.0000  70.870   14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 1  18 o 29.073  12.695 23.828  0.0000  0.0000  0.1909   13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 1  19 o 85.226  11.843 82.114  0.0000  0.0000  79.556   20.187  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 1  20 o 56.160  15.306 49.347  0.0000  0.0000  37.893   17.658  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 1  21 o 42.830  15.116 28.029  0.0000  0.0000  20.760   16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 1  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 1  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 1  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 2  1  f 68.804  3.7109 65.098  0.0000  0.0000  47.629   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 2  2  o 41.592  3.9586 28.181  0.0000  0.0000  17.419   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 2  3  o 119.556 3.0908 116.553 114.800 114.800 144.413  10.452  143.888  10.452  -0.01  0.01   0.06  0.06   0.2195587      6.181527 
1 1 1 -32 2  4  o 110.940 3.6135 108.131 0.0000  0.0000  123.796  8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 2  5  o 77.488  3.9417 74.279  0.0000  0.0000  60.466   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 2  6  o 39.587  4.1592 35.221  0.0000  0.0000  15.797   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 2  7  o 169.577 4.2355 165.284 0.0000  0.0000  290.019  14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 2  8  o 109.322 7.4213 106.553 0.0000  0.0000  122.746  16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 2  9  o 95.149  8.5267 92.593  0.0000  0.0000  93.826   16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 2  10 o 100.598 6.8551 97.600  0.0000  0.0000  103.561  13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 2  11 o 90.166  7.1984 87.251  0.0000  0.0000  83.374   12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 2  12 o 87.989  9.1663 85.047  0.0000  0.0000  80.749   16.131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 2  13 o 107.517 9.0329 104.794 0.0000  0.0000  120.837  19.424  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 2  14 o 101.082 6.6335 98.522  0.0000  0.0000  104.850  13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 2  15 o 125.363 6.9285 122.189 0.0000  0.0000  161.785  17.372  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 2  16 o 153.241 6.0418 149.361 0.0000  0.0000  240.148  18.517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 2  17 o 43.495  13.828 38.600  0.0000  0.0000  21.524   13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 2  18 o 164.021 6.0957 159.867 0.0000  0.0000  275.893  19.996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 2  19 o 88.088  10.971 85.297  0.0000  0.0000  83.899   19.328  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 2  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 2  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 2  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 2  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 2  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 3  1  o 116.534 3.2581 113.597 233.900 233.900 135.107  10.738  139.211  10.738  -0.05  -0.07  0.01  -0.05  -1.760979      6.516130 
1 1 1 -32 3  2  o 36.792  4.2157 26.656  0.0000  0.0000  13.649   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 3  3  o 81.339  3.4324 78.628  0.0000  0.0000  66.527   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 3  4  o 51.985  5.0033 47.006  0.0000  0.0000  27.346   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 3  5  o 57.822  4.0030 52.093  0.0000  0.0000  33.693   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 3  6  o 29.764  5.4109 25.410  0.0000  0.0000  9.2585   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 3  7  o 132.099 3.8837 128.753 0.0000  0.0000  175.816  10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 3  8  o 69.701  9.6200 64.990  0.0000  0.0000  50.826   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 3  9  o 106.858 6.9671 104.148 0.0000  0.0000  116.924  14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 3  10 o 78.184  9.5834 74.851  0.0000  0.0000  63.903   14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 3  11 o 99.493  7.2191 96.973  0.0000  0.0000  101.652  14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 3  12 o 48.178  14.402 42.855  0.0000  0.0000  26.535   14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 3  13 o 63.624  8.7761 59.911  0.0000  0.0000  42.331   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 3  14 f 54.590  11.955 49.860  0.0000  0.0000  33.455   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 3  15 o 99.258  6.1063 96.745  0.0000  0.0000  100.793  12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 3  16 o 83.529  7.8561 80.467  0.0000  0.0000  72.541   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 3  17 o 138.184 5.8885 134.684 0.0000  0.0000  195.478  16.274  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 3  18 o 74.913  7.5173 71.356  0.0000  0.0000  58.271   11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 3  19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 3  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 3  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 3  22 o 25.966  12.099 14.677  0.0000  0.0000  -9.8789  15.319  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 3  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 3  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 4  1  o 109.509 3.3556 106.736 0.0000  0.0000  120.599  7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 4  2  o 47.274  3.9876 40.529  0.0000  0.0000  22.526   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 4  3  o 65.510  4.1525 58.807  0.0000  0.0000  43.286   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 4  4  o 29.720  7.0102 22.465  0.0000  0.0000  9.4016   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 4  5  o 26.631  5.3853 10.927  0.0000  0.0000  7.4450   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 4  6  o 112.461 4.2648 109.615 0.0000  0.0000  127.614  9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 4  7  o 152.253 4.4197 148.398 0.0000  0.0000  234.039  13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 4  8  o 146.656 4.0840 142.941 0.0000  0.0000  216.858  11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 4  9  o 65.083  9.4227 62.152  0.0000  0.0000  44.288   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 4  10 o 79.623  7.0127 77.606  0.0000  0.0000  65.096   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 4  11 o 42.366  13.830 36.915  0.0000  0.0000  19.853   13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 4  12 o 34.331  12.393 30.249  0.0000  0.0000  11.502   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 4  13 o 60.366  10.958 56.360  0.0000  0.0000  40.088   12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 4  14 o 99.676  6.8228 97.153  0.0000  0.0000  102.225  13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 4  15 o 25.679  11.191 10.126  0.0000  0.0000  -0.3341  10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 4  16 o 65.876  8.6573 62.778  0.0000  0.0000  45.624   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 4  17 o 107.475 7.3490 104.753 0.0000  0.0000  119.740  15.797  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 4  18 o 124.691 7.5591 121.535 0.0000  0.0000  161.546  18.851  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 4  19 o 40.174  15.493 35.828  0.0000  0.0000  16.035   17.658  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 4  20 o 29.935  13.148 22.437  0.0000  0.0000  0.3818   15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 4  21 o 83.180  9.8111 79.480  0.0000  0.0000  74.450   16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 4  22 o 39.767  14.559 30.415  0.0000  0.0000  17.133   15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 4  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 5  1  o 108.644 3.6899 105.878 0.0000  0.0000  118.833  8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 5  2  o 102.319 3.9879 99.728  0.0000  0.0000  105.518  8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 5  3  o 19.628  7.2941 7.4442  0.0000  0.0000  3.1021   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 5  4  o 40.138  8.6875 32.318  0.0000  0.0000  17.324   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 5  5  o 42.657  5.4261 36.543  0.0000  0.0000  18.469   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 5  6  o 76.519  4.5218 73.351  0.0000  0.0000  59.178   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 5  7  o 31.073  6.7178 23.056  0.0000  0.0000  10.261   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 5  8  o 58.313  3.6829 55.555  0.0000  0.0000  34.266   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 5  9  o 141.008 6.4305 137.438 0.0000  0.0000  203.686  18.135  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 5  10 o 38.695  13.177 34.045  0.0000  0.0000  15.988   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 5  11 o 39.857  13.924 35.717  0.0000  0.0000  16.894   13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 5  12 o 52.114  11.394 46.372  0.0000  0.0000  30.305   11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 5  13 o 47.699  10.977 34.566  0.0000  0.0000  25.341   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 5  14 o 27.527  11.521 18.277  0.0000  0.0000  3.0066   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 5  15 o 75.678  9.0179 73.084  0.0000  0.0000  60.466   13.649  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 5  16 o 70.518  11.437 66.795  0.0000  0.0000  54.119   16.131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 5  17 o 42.205  14.872 35.030  0.0000  0.0000  19.710   15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 5  18 f 72.102  8.7702 68.002  0.0000  0.0000  54.978   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 5  19 o 34.697  14.035 26.125  0.0000  0.0000  9.4016   15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 5  20 o 59.499  13.944 55.451  0.0000  0.0000  42.093   16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 5  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 5  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 6  1  o 80.422  3.8573 77.523  0.0000  0.0000  65.239   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 6  2  o 116.427 3.4432 113.480 0.0000  0.0000  136.491  8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 6  3  o 34.766  6.6905 29.923  0.0000  0.0000  12.790   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 6  4  o 60.292  5.2242 54.854  0.0000  0.0000  36.938   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 6  5  o 21.496  7.1799 13.903  0.0000  0.0000  4.5338   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 6  6  o 61.939  3.5443 58.516  0.0000  0.0000  38.657   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 6  7  o 59.396  3.2542 55.249  0.0000  0.0000  35.507   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 6  8  o 31.901  7.0688 27.801  0.0000  0.0000  10.881   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 6  9  o 112.350 6.4567 107.772 0.0000  0.0000  129.475  14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 6  10 o 68.966  10.622 66.015  0.0000  0.0000  50.922   14.651  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 6  11 o 56.772  13.607 52.134  0.0000  0.0000  37.320   15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 6  12 o 113.608 4.8729 110.731 0.0000  0.0000  131.146  11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 6  13 o 92.560  7.4762 89.572  0.0000  0.0000  88.958   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 6  14 o 46.495  14.533 40.457  0.0000  0.0000  25.198   14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 6  15 o 69.877  9.0152 66.760  0.0000  0.0000  51.542   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 6  16 o 30.896  11.897 23.578  0.0000  0.0000  8.1131   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 6  17 o 100.061 8.0843 97.527  0.0000  0.0000  105.232  16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 6  18 o 37.643  12.987 33.246  0.0000  0.0000  15.558   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 6  19 o 139.490 7.2874 135.957 0.0000  0.0000  202.732  20.330  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 6  20 o 80.475  9.4292 75.524  0.0000  0.0000  69.439   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 6  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 7  1  o 67.156  3.6953 61.739  0.0000  0.0000  45.481   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 7  2  o 32.145  6.3120 25.644  0.0000  0.0000  10.929   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 7  3  o 24.061  7.4081 8.0977  0.0000  0.0000  6.0132   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 7  4  o 85.897  3.0558 82.670  0.0000  0.0000  74.211   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 7  5  o 34.365  5.4161 25.654  0.0000  0.0000  12.026   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 7  6  o 52.301  4.3343 48.048  0.0000  0.0000  27.680   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 7  7  o 50.507  6.0001 44.992  0.0000  0.0000  26.105   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 7  8  f 62.528  4.0070 60.112  0.0000  0.0000  39.516   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 7  9  o 75.483  7.6818 71.862  0.0000  0.0000  59.273   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 7  10 o 39.302  12.141 33.587  0.0000  0.0000  17.276   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 7  11 o 69.906  8.7384 65.464  0.0000  0.0000  51.399   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 7  12 o 42.746  13.197 31.765  0.0000  0.0000  20.808   12.408  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 7  13 o 27.789  12.159 14.273  0.0000  0.0000  -0.2386  12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 7  14 o 40.541  13.008 34.380  0.0000  0.0000  18.612   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 7  15 o 94.840  7.8249 91.454  0.0000  0.0000  94.255   14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 7  16 o 38.160  13.398 23.317  0.0000  0.0000  15.940   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 7  17 o 29.045  12.399 20.614  0.0000  0.0000  2.6725   12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 7  18 o 33.379  14.041 2.5913  0.0000  0.0000  6.1564   15.940  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 7  19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 8  1  o 41.797  3.4255 37.923  0.0000  0.0000  17.610   2.8634  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 8  2  o 32.700  4.3784 18.854  0.0000  0.0000  10.833   2.8634  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 8  3  o 74.012  3.7722 70.747  0.0000  0.0000  55.312   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 8  4  o 70.081  4.5967 66.697  0.0000  0.0000  49.824   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 8  5  o 30.370  7.3066 20.910  0.0000  0.0000  9.9266   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 8  6  o 18.949  6.2723 8.8213  0.0000  0.0000  3.5316   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 8  7  o 94.625  3.3035 91.814  0.0000  0.0000  90.199   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 8  8  o 66.949  4.3127 62.344  0.0000  0.0000  45.386   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 8  9  o 28.975  12.574 15.616  0.0000  0.0000  0.8113   13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 8  10 o 133.392 8.5329 130.014 0.0000  0.0000  187.078  22.764  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 8  11 o 30.171  12.305 21.544  0.0000  0.0000  5.7269   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 8  12 o 107.692 5.6280 104.966 0.0000  0.0000  118.833  12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 8  13 o 55.907  10.976 49.506  0.0000  0.0000  35.125   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 8  14 o 51.468  13.540 47.627  0.0000  0.0000  31.402   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 8  15 o 37.398  14.294 12.831  0.0000  0.0000  13.792   14.938  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 8  16 o 72.385  9.6259 65.940  0.0000  0.0000  56.314   13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 8  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 9  1  o 60.520  4.5737 57.316  0.0000  0.0000  37.177   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 9  2  o 56.127  4.3365 52.904  0.0000  0.0000  31.927   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 9  3  o 63.140  3.0612 59.827  0.0000  0.0000  40.136   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 9  4  o 27.927  5.3181 19.546  0.0000  0.0000  8.2085   2.8634  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 9  5  o 79.485  3.6625 76.216  0.0000  0.0000  63.807   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 9  6  o 78.819  4.7531 76.259  0.0000  0.0000  63.187   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 9  7  o 37.026  7.0214 32.293  0.0000  0.0000  14.651   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 9  8  o 12.131  5.6794 1.4412  0.0000  0.0000  -3.2452  3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 9  9  o 102.495 5.8436 99.900  0.0000  0.0000  107.904  11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 9  10 o 26.562  11.969 19.492  0.0000  0.0000  -3.5316  13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 9  11 f 55.428  12.409 51.205  0.0000  0.0000  35.507   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 9  12 o 84.584  8.4069 80.664  0.0000  0.0000  75.547   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 9  13 o 84.677  7.4113 81.250  0.0000  0.0000  74.879   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 9  14 o 51.705  13.908 42.306  0.0000  0.0000  32.166   14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 9  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 10 1  o 110.945 3.7639 107.802 0.0000  0.0000  124.464  8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 10 2  o 109.830 4.3887 107.011 0.0000  0.0000  122.460  9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 10 3  f 109.758 4.1742 105.646 0.0000  0.0000  122.126  9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 10 4  o 62.079  3.1904 58.623  0.0000  0.0000  38.847   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 10 5  o 26.249  6.5574 11.746  0.0000  0.0000  7.3972   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 10 6  o 96.213  4.1418 89.365  0.0000  0.0000  93.826   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 10 7  o 63.390  4.8937 58.094  0.0000  0.0000  40.947   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 10 8  o 39.619  7.3822 33.187  0.0000  0.0000  16.847   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 10 9  o 62.077  11.919 47.754  0.0000  0.0000  44.002   14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -32 10 10 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -32 10 11 o 78.421  7.6983 72.678  0.0000  0.0000  64.666   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 0  1  o 96.759  3.2386 96.759  0.0000  0.0000  94.112   6.2519  94.112   6.2519  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -31 0  2  o 52.940  4.9486 52.843  0.0000  0.0000  28.873   5.1542  28.873   5.1542  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -31 0  3  o 121.026 4.1114 121.026 0.0000  0.0000  147.420  9.9266  147.420  9.9266  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -31 0  4  o 73.057  3.4128 72.319  0.0000  0.0000  53.833   4.9633  53.833   4.9633  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -31 0  5  o 51.811  14.937 42.607  0.0000  0.0000  33.550   13.410  33.550   13.410  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -31 0  6  o 169.648 5.9092 169.648 0.0000  0.0000  290.687  19.996  290.687  19.996  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -31 0  7  f 83.169  4.0370 83.169  0.0000  0.0000  69.868   6.6814  69.868   6.6814  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -31 0  8  o 89.115  3.8445 89.115  0.0000  0.0000  80.081   6.8245  80.081   6.8245  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -31 0  9  o 20.700  10.039 12.869  0.0000  0.0000  6.4428   4.8201  6.4428   4.8201  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -31 0  10 o 20.215  9.5588 5.9445  0.0000  0.0000  6.1087   4.3429  6.1087   4.3429  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -31 0  11 f 246.677 5.6753 246.677 0.0000  0.0000  613.588  27.966  613.588  27.966  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -31 0  12 o 58.928  4.5901 58.883  0.0000  0.0000  35.507   5.3451  35.507   5.3451  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -31 0  13 o 71.886  20.372 71.885  0.0000  0.0000  66.193   25.341  66.193   25.341  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -31 0  14 o 29.227  15.240 7.8920  0.0000  0.0000  13.267   11.502  13.267   11.502  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -31 0  15 o 115.470 7.5467 115.470 0.0000  0.0000  136.873  17.276  136.873  17.276  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -31 0  16 o 74.226  10.181 74.222  0.0000  0.0000  57.937   14.842  57.937   14.842  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -31 0  17 o 93.904  10.547 93.904  0.0000  0.0000  93.826   19.376  93.826   19.376  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -31 0  18 o 30.530  17.092 9.6046  0.0000  0.0000  14.413   15.463  14.413   15.463  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -31 0  19 o 92.670  9.0684 92.670  0.0000  0.0000  90.389   16.513  90.389   16.513  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -31 0  20 o 26.795  16.355 4.6130  0.0000  0.0000  8.7335   16.226  8.7335   16.226  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -31 0  21 o 109.218 10.468 109.218 0.0000  0.0000  126.707  22.478  126.707  22.478  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -31 0  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 0  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 0  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 0  25 o 21.010  14.229 6.4633  0.0000  0.0000  -4.2952  17.038  -4.2952  17.038  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -31 0  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 0  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 1  1  o 45.039  2.1476 36.374  151.100 151.100 15.606   2.6725  25.723   2.6725  -0.68  0.38   -0.04 0.06   -11.23196      4.295153 
1 1 1 -31 1  2  o 87.539  2.1014 83.741  149.100 149.100 75.118   5.2019  78.649   5.2019  -0.12  0.07   -0.04 0.07   -2.017151      4.202762 
1 1 1 -31 1  3  f 45.567  2.5217 39.576  349.000 349.000 22.192   3.2452  19.567   3.2452  0.28   -0.06  -0.15 0.06   2.880161       5.043465 
1 1 1 -31 1  4  o 61.786  1.7217 56.501  138.400 138.400 36.604   3.0066  39.945   3.0066  -0.09  0.08   -0.00 0.02   -2.703449      3.443400 
1 1 1 -31 1  5  o 117.300 1.9995 114.318 304.800 304.800 137.684  6.6336  138.304  6.6336  0.01   -0.01  0.01  0.02   -0.2644501     3.998906 
1 1 1 -31 1  6  o 54.252  2.3485 41.979  69.200  69.200  33.645   3.5793  25.723   3.5793  0.10   0.28   0.02  -0.02  7.301327       4.697015 
1 1 1 -31 1  7  o 74.834  1.8620 72.043  318.300 318.300 48.726   3.9134  64.093   3.9134  1.22   -1.09  -0.04 0.35   -10.26746      3.723953 
1 1 1 -31 1  8  o 38.701  2.1799 27.023  243.500 243.500 14.985   2.3862  15.081   2.3862  -0.01  -0.01  0.09  -0.11  -0.1233177     4.359844 
1 1 1 -31 1  9  o 86.485  2.2896 83.079  309.900 309.900 68.532   5.5837  81.990   5.5837  0.48   -0.57  0.03  0.14   -7.780640      4.579160 
1 1 1 -31 1  10 o 146.585 2.2449 142.873 303.000 303.000 211.895  9.3062  219.674  9.3062  0.04   -0.07  0.01  0.01   -2.653427      4.489748 
1 1 1 -31 1  11 o 86.134  1.8112 82.881  282.500 282.500 83.183   4.3906  66.098   4.3906  0.12   -0.56  0.04  0.02   9.917847       3.622412 
1 1 1 -31 1  12 o 79.866  3.5604 77.102  224.100 224.100 74.784   7.9699  54.930   7.9699  -0.88  -0.85  -0.01 -0.20  12.42915       7.120788 
1 1 1 -31 1  13 o 35.325  13.753 26.738  0.0000  0.0000  9.6880   13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 1  14 o 34.857  13.359 19.346  0.0000  0.0000  10.022   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 1  15 o 31.324  10.991 25.780  0.0000  0.0000  9.4971   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 1  16 f 96.754  6.0423 93.755  0.0000  0.0000  95.305   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 1  17 o 131.151 5.8222 127.829 0.0000  0.0000  174.956  15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 1  18 o 87.544  7.3322 83.846  0.0000  0.0000  78.983   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 1  19 o 78.988  7.9753 76.400  0.0000  0.0000  64.809   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 1  20 o 82.288  7.9165 80.206  0.0000  0.0000  70.345   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 1  21 o 29.553  12.341 7.9161  0.0000  0.0000  3.9134   12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 1  22 o 85.277  10.801 81.921  0.0000  0.0000  78.506   18.421  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 1  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 1  24 o 82.631  11.147 76.706  0.0000  0.0000  74.736   18.421  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 1  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 1  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 1  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 2  1  o 80.927  2.0259 78.479  207.900 207.900 61.325   4.6292  70.202   4.6292  -0.40  -0.21  -0.06 -0.08  -5.484360      4.051796 
1 1 1 -31 2  2  o 63.576  2.1826 60.102  24.600  24.600  44.193   3.9134  37.082   3.9134  0.55   0.25   -0.11 -0.13  5.592468       4.365224 
1 1 1 -31 2  3  o 82.537  1.8903 79.157  88.700  88.700  76.454   4.3906  60.610   4.3906  0.02   0.78   0.09  -0.00  9.598305       3.780620 
1 1 1 -31 2  4  o 171.936 2.0413 167.627 288.100 288.100 294.410  9.9266  298.657  9.9266  0.05   -0.14  0.17  0.12   -1.235184      4.082525 
1 1 1 -31 2  5  o 83.411  2.0898 76.744  189.900 189.900 76.168   4.9156  63.712   4.9156  -0.52  -0.09  -0.07 -0.03  7.466629       4.179666 
1 1 1 -31 2  6  o 69.390  2.0919 61.178  176.600 176.600 49.728   4.1043  46.913   4.1043  -0.24  0.01   -0.21 0.03   2.028900       4.183721 
1 1 1 -31 2  7  o 125.418 1.9248 122.276 240.600 240.600 163.407  6.8245  152.192  6.8245  -0.22  -0.39  0.07  -0.12  4.471130       3.849528 
1 1 1 -31 2  8  o 65.038  2.3399 60.959  53.000  53.000  34.886   4.2474  50.826   4.2474  1.00   1.33   0.08  -0.28  -12.25418      4.679862 
1 1 1 -31 2  9  o 30.101  5.9186 19.701  0.0000  0.0000  9.4971   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 2  10 o 41.465  2.8650 15.595  275.300 275.300 21.524   3.2930  13.554   3.2930  0.07   -0.78  0.12  0.02   9.610470       5.730086 
1 1 1 -31 2  11 o 54.269  2.0836 49.165  33.800  33.800  30.257   3.1975  28.873   3.1975  0.16   0.11   -0.10 -0.25  1.275127       4.167120 
1 1 1 -31 2  12 o 73.195  4.1403 70.357  0.0000  0.0000  53.976   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 2  13 o 80.748  8.1266 77.821  0.0000  0.0000  67.148   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 2  14 o 90.894  6.9045 88.303  0.0000  0.0000  84.519   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 2  15 o 115.473 6.2201 112.549 0.0000  0.0000  135.918  14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 2  16 o 118.052 6.0033 115.063 0.0000  0.0000  141.836  14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 2  17 o 64.245  10.028 60.794  0.0000  0.0000  43.477   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 2  18 o 73.977  8.3543 71.411  0.0000  0.0000  56.983   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 2  19 o 76.060  9.2549 71.995  0.0000  0.0000  60.896   14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 2  20 o 108.143 6.0459 105.405 0.0000  0.0000  119.644  13.076  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 2  21 o 109.309 6.4617 106.540 0.0000  0.0000  122.890  14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 2  22 o 41.247  14.049 36.218  0.0000  0.0000  18.851   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 2  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 2  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 2  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 2  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 2  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 3  1  o 37.396  2.8889 26.899  203.700 203.700 13.601   3.0543  14.556   3.0543  -0.05  -0.02  -0.02 -0.02  -1.276169      5.777799 
1 1 1 -31 3  2  o 95.777  1.9034 92.205  212.400 212.400 94.971   5.1542  89.053   5.1542  -0.12  -0.08  -0.01 -0.03  3.089348       3.806736 
1 1 1 -31 3  3  o 70.471  1.6288 67.226  230.000 230.000 51.399   3.2452  48.154   3.2452  -0.08  -0.09  0.01  -0.03  2.302528       3.257586 
1 1 1 -31 3  4  o 101.176 1.9407 97.741  40.300  40.300  85.283   5.4883  121.649  5.4883  2.79   2.36   -0.10 -0.57  -17.97159      3.881411 
1 1 1 -31 3  5  o 168.876 2.5678 164.627 26.000  26.000  284.483  12.265  288.874  12.265  0.14   0.07   -0.14 -0.18  -1.299957      5.135686 
1 1 1 -31 3  6  o 63.337  1.8001 58.953  247.700 247.700 46.483   3.1975  34.409   3.1975  -0.44  -1.08  0.15  -0.14  9.531639       3.600218 
1 1 1 -31 3  7  o 127.624 1.9748 124.406 154.600 154.600 176.961  7.1109  150.379  7.1109  -0.43  0.20   -0.02 0.02   10.41427       3.949657 
1 1 1 -31 3  8  o 30.232  5.5767 18.082  0.0000  0.0000  9.5448   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 3  9  o 20.702  6.2659 1.3340  0.0000  0.0000  4.3906   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 3  10 f 54.860  1.9438 51.576  214.500 214.500 27.489   3.0066  33.025   3.0066  -0.83  -0.57  -0.17 -0.44  -5.045589      3.887651 
1 1 1 -31 3  11 o 61.003  3.5205 56.966  0.0000  0.0000  37.416   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 3  12 o 59.455  4.3345 52.465  0.0000  0.0000  35.650   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 3  13 o 85.235  4.4793 80.183  0.0000  0.0000  73.352   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 3  14 o 80.958  8.7540 77.365  0.0000  0.0000  68.055   14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 3  15 o 50.505  11.458 43.141  0.0000  0.0000  28.109   11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 3  16 o 67.892  12.488 65.407  0.0000  0.0000  51.017   16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 3  17 o 117.411 5.8735 114.439 0.0000  0.0000  140.595  13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 3  18 o 77.361  9.2844 74.977  0.0000  0.0000  62.996   14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 3  19 o 90.500  7.8046 87.733  0.0000  0.0000  84.997   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 3  20 o 97.656  7.3549 95.141  0.0000  0.0000  98.789   14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 3  21 o 75.195  7.5525 72.842  0.0000  0.0000  58.748   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 3  22 f 91.686  10.671 87.344  0.0000  0.0000  90.580   19.567  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 3  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 3  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 3  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 3  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 4  1  o 105.449 1.8933 101.459 38.300  38.300  102.273  5.6314  121.171  5.6314  0.82   0.64   -0.04 -0.18  -8.961082      3.786512 
1 1 1 -31 4  2  o 115.431 1.8194 112.409 249.600 249.600 147.277  5.9178  120.599  5.9178  -0.56  -1.51  0.20  -0.17  11.55573       3.638771 
1 1 1 -31 4  3  o 145.024 2.0052 141.447 186.200 186.200 226.737  8.2085  195.860  8.2085  -1.18  -0.13  -0.17 -0.04  10.64566       4.010418 
1 1 1 -31 4  4  f 58.587  2.3329 55.335  120.400 120.400 34.791   3.8657  34.170   3.8657  -0.02  0.04   0.05  0.09   0.5294838      4.665715 
1 1 1 -31 4  5  o 44.727  2.5283 35.453  52.800  52.800  20.665   3.1975  19.567   3.1975  0.01   0.02   0.00  -0.00  1.227066       5.056540 
1 1 1 -31 4  6  o 66.197  1.8523 63.974  72.800  72.800  58.844   3.3407  31.212   3.3407  0.97   3.13   0.28  -0.19  20.87120       3.704605 
1 1 1 -31 4  7  o 28.742  5.5099 22.659  0.0000  0.0000  8.6381   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 4  8  o 98.292  2.1474 95.346  48.200  48.200  101.414  5.9655  92.680   5.9655  0.27   0.30   0.01  -0.10  4.442635       4.294840 
1 1 1 -31 4  9  o 58.434  2.0518 50.330  25.400  25.400  35.889   3.3884  32.691   3.3884  0.31   0.15   -0.12 -0.15  2.735992       4.103654 
1 1 1 -31 4  10 o 30.457  5.5315 10.438  0.0000  0.0000  9.6880   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 4  11 o 46.100  5.2279 37.216  0.0000  0.0000  21.524   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 4  12 o 80.911  3.8929 76.702  0.0000  0.0000  65.955   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 4  13 o 59.344  4.3829 54.806  0.0000  0.0000  35.554   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 4  14 o 76.260  6.5084 73.594  0.0000  0.0000  59.369   9.9266  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 4  15 o 66.801  8.5731 61.692  0.0000  0.0000  46.340   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 4  16 o 75.900  7.2624 71.337  0.0000  0.0000  59.369   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 4  17 o 35.547  14.064 26.693  0.0000  0.0000  10.070   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 4  18 o 77.107  7.7366 73.889  0.0000  0.0000  61.660   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 4  19 o 49.074  10.515 44.744  0.0000  0.0000  26.678   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 4  20 o 93.199  6.1960 89.740  0.0000  0.0000  89.149   11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 4  21 o 29.267  13.178 19.923  0.0000  0.0000  -4.0088  16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 4  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 4  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 4  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 4  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 5  1  o 128.473 1.9968 125.221 133.700 133.700 169.993  7.2541  161.307  7.2541  -0.08  0.08   0.00  0.01   3.380394       3.993619 
1 1 1 -31 5  2  o 96.052  2.0961 93.312  126.600 126.600 100.650  5.6792  84.901   5.6792  -0.47  0.63   0.03  0.11   8.198166       4.192289 
1 1 1 -31 5  3  o 83.404  2.7451 80.551  242.200 242.200 50.349   6.2519  92.871   6.2519  -1.58  -3.00  0.16  -0.23  -25.49158      5.490108 
1 1 1 -31 5  4  o 36.410  2.1789 27.674  315.500 315.500 12.885   2.2430  13.745   2.2430  0.07   -0.07  -0.00 0.09   -1.179665      4.357819 
1 1 1 -31 5  5  o 83.457  2.1758 79.223  57.700  57.700  84.615   5.0588  56.648   5.0588  1.08   1.70   0.08  -0.17  16.75491       4.351514 
1 1 1 -31 5  6  o 66.195  2.2945 61.629  141.400 141.400 43.095   4.2952  44.956   4.2952  -0.06  0.04   -0.01 0.03   -1.405869      4.588950 
1 1 1 -31 5  7  o 121.415 3.0714 118.339 17.500  17.500  150.379  10.547  146.942  10.547  0.04   0.01   -0.01 -0.01  1.415047       6.142798 
1 1 1 -31 5  8  o 96.156  3.1791 93.598  331.200 331.200 97.978   8.6381  88.767   8.6381  0.41   -0.23  -0.09 0.15   4.789490       6.358121 
1 1 1 -31 5  9  o 50.286  5.3147 44.169  0.0000  0.0000  25.628   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 5  10 o 111.233 4.2690 108.183 0.0000  0.0000  124.846  9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 5  11 o 27.297  7.8160 11.793  0.0000  0.0000  7.8745   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 5  12 o 45.145  4.3342 42.446  0.0000  0.0000  20.569   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 5  13 o 61.588  4.2231 58.498  0.0000  0.0000  38.275   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 5  14 o 48.346  13.504 44.478  0.0000  0.0000  26.582   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 5  15 o 29.740  12.732 17.515  0.0000  0.0000  1.8612   13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 5  16 o 46.229  13.872 39.630  0.0000  0.0000  24.482   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 5  17 o 28.636  12.747 18.385  0.0000  0.0000  -2.7203  14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 5  18 o 25.860  11.268 16.959  0.0000  0.0000  -0.2386  10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 5  19 f 122.825 5.4786 119.714 0.0000  0.0000  153.958  13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 5  20 o 89.416  8.2728 85.632  0.0000  0.0000  83.660   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 5  21 o 52.386  14.908 48.077  0.0000  0.0000  32.977   16.369  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 5  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 5  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 5  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 5  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 6  1  o 122.528 3.1062 119.424 95.300  95.300  164.028  10.738  139.450  10.738  -0.09  1.02   0.18  0.03   10.02950       6.212428 
1 1 1 -31 6  2  f 81.108  3.1594 78.385  19.500  19.500  74.784   7.2063  58.510   7.2063  0.21   0.07   -0.01 -0.01  10.03228       6.318742 
1 1 1 -31 6  3  o 25.844  5.3512 18.177  0.0000  0.0000  7.0154   2.6725  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 6  4  o 82.297  3.5024 78.954  53.500  53.500  83.517   8.0176  54.978   8.0176  0.63   0.85   0.02  -0.07  17.33905       7.004730 
1 1 1 -31 6  5  o 71.035  3.8630 67.993  0.0000  0.0000  50.826   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 6  6  o 90.132  3.1090 86.608  11.900  11.900  84.853   7.9222  79.222   7.9222  0.19   0.04   -0.06 -0.03  3.124008       6.217962 
1 1 1 -31 6  7  o 123.387 3.4424 120.263 0.0000  0.0000  153.147  8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 6  8  f 30.487  6.8923 25.473  0.0000  0.0000  9.8789   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 6  9  f 71.410  4.2438 67.641  0.0000  0.0000  51.447   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 6  10 o 27.629  11.317 16.578  0.0000  0.0000  3.6748   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 6  11 o 137.643 3.2385 134.244 150.200 150.200 199.773  12.599  183.451  12.599  -0.62  0.36   -0.14 0.23   5.928986       6.477026 
1 1 1 -31 6  12 o 83.062  4.4816 80.261  0.0000  0.0000  69.773   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 6  13 o 136.002 6.0707 132.559 0.0000  0.0000  189.035  16.513  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 6  14 o 59.649  11.096 57.086  0.0000  0.0000  39.229   12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 6  15 o 89.044  7.7982 85.468  0.0000  0.0000  82.276   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 6  16 o 92.543  6.6525 90.035  0.0000  0.0000  88.099   12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 6  17 f 114.412 6.2777 111.515 0.0000  0.0000  134.439  14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 6  18 o 32.101  13.394 23.385  0.0000  0.0000  5.2496   14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 6  19 o 86.713  9.5764 82.664  0.0000  0.0000  79.938   16.608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 6  20 o 87.350  8.3320 84.290  0.0000  0.0000  80.272   14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 6  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 6  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 6  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 6  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 7  1  o 105.144 2.9728 102.396 50.600  50.600  132.339  8.7335  92.442   8.7335  1.06   1.29   0.03  -0.13  18.97279       5.945678 
1 1 1 -31 7  2  o 59.841  3.5489 55.348  0.0000  0.0000  36.032   4.2474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 7  3  o 30.005  6.1760 18.897  0.0000  0.0000  9.4971   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 7  4  o 123.946 2.8043 120.806 204.500 204.500 155.437  9.8312  154.197  9.8312  -0.03  -0.01  -0.04 -0.05  0.5005569      5.608681 
1 1 1 -31 7  5  f 116.927 2.7970 113.984 296.700 296.700 152.765  9.2107  123.558  9.2107  0.33   -0.65  0.03  0.04   12.48946       5.594011 
1 1 1 -31 7  6  o 179.684 3.9707 175.137 0.0000  0.0000  325.431  14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 7  7  f 84.955  4.6064 82.245  0.0000  0.0000  72.970   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 7  8  o 93.678  3.4897 90.939  0.0000  0.0000  88.337   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 7  9  o 54.394  4.1237 49.710  0.0000  0.0000  29.875   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 7  10 o 75.659  4.3524 72.221  0.0000  0.0000  57.889   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 7  11 o 105.511 3.9577 102.732 0.0000  0.0000  112.390  8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 7  12 o 84.064  4.0875 81.935  0.0000  0.0000  71.395   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 7  13 o 63.132  11.377 59.482  0.0000  0.0000  44.097   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 7  14 o 85.281  7.5548 82.654  0.0000  0.0000  75.452   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 7  15 o 76.338  8.0959 72.843  0.0000  0.0000  60.896   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 7  16 o 37.710  14.178 34.084  0.0000  0.0000  13.888   14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 7  17 o 37.366  14.372 30.767  0.0000  0.0000  12.981   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 7  18 o 33.636  12.799 27.327  0.0000  0.0000  10.356   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 7  19 o 119.617 7.8598 116.588 0.0000  0.0000  150.044  18.803  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 7  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 7  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 7  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 8  1  o 56.789  3.6136 51.578  0.0000  0.0000  32.500   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 8  2  o 26.955  5.7472 19.581  0.0000  0.0000  7.6836   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 8  3  o 104.817 3.0104 102.178 351.900 351.900 109.861  8.9244  112.247  8.9244  0.06   -0.01  -0.05 0.02   -1.138275      6.020763 
1 1 1 -31 8  4  o 29.479  7.1798 18.795  0.0000  0.0000  9.3062   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 8  5  o 88.332  3.3498 86.095  0.0000  0.0000  78.554   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 8  6  o 91.821  2.7253 89.453  117.600 117.600 78.936   7.0632  91.439   7.0632  -0.06  0.11   0.00  0.00   -6.808739      5.450510 
1 1 1 -31 8  7  o 72.571  3.3210 69.568  0.0000  0.0000  53.021   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 8  8  o 59.188  4.1929 56.723  0.0000  0.0000  35.411   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 8  9  o 37.951  6.9897 34.448  0.0000  0.0000  15.272   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 8  10 f 53.727  4.8854 49.117  0.0000  0.0000  29.303   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 8  11 o 45.242  5.0106 42.406  0.0000  0.0000  20.808   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 8  12 o 29.373  7.9359 12.064  0.0000  0.0000  9.3062   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 8  13 o 70.185  8.7376 66.240  0.0000  0.0000  51.828   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 8  14 o 101.049 7.1316 98.221  0.0000  0.0000  105.613  14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 8  15 o 43.626  15.695 39.026  0.0000  0.0000  21.094   17.515  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 8  16 o 73.948  8.3576 71.048  0.0000  0.0000  57.508   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 8  17 f 83.823  9.3088 81.112  0.0000  0.0000  75.070   15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 8  18 o 28.027  12.020 14.741  0.0000  0.0000  1.9567   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 8  19 o 126.253 6.7663 123.058 0.0000  0.0000  165.173  17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 8  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 9  1  o 62.712  4.1094 58.646  0.0000  0.0000  39.754   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 9  2  o 80.855  3.3939 77.717  0.0000  0.0000  65.859   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 9  3  f 29.512  4.6087 24.549  0.0000  0.0000  8.8290   2.7203  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 9  4  o 101.140 3.2322 98.210  0.0000  0.0000  102.989  6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 9  5  o 22.159  7.4579 15.060  0.0000  0.0000  4.8201   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 9  6  o 16.516  7.1481 9.8335  0.0000  0.0000  -0.3341  4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 9  7  o 42.023  5.9623 38.045  0.0000  0.0000  18.087   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 9  8  o 13.763  6.1148 0.8606  0.0000  0.0000  -1.1454  3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 9  9  o 47.926  5.9748 38.398  0.0000  0.0000  23.528   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 9  10 o 27.272  9.2080 19.027  0.0000  0.0000  7.4927   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 9  11 o 27.187  9.3833 16.830  0.0000  0.0000  7.3018   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 9  12 o 53.834  6.6488 49.788  0.0000  0.0000  29.875   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 9  13 o 31.866  12.927 25.667  0.0000  0.0000  6.9677   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 9  14 o 78.005  7.4947 74.587  0.0000  0.0000  63.521   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 9  15 o 108.828 6.8410 106.073 0.0000  0.0000  122.842  14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 9  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 9  17 o 82.463  8.7100 79.760  0.0000  0.0000  72.111   14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 9  18 o 170.679 7.7732 166.357 0.0000  0.0000  305.959  26.535  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 10 1  o 55.891  3.5009 52.821  0.0000  0.0000  31.498   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 10 2  o 57.669  4.6343 52.470  0.0000  0.0000  33.741   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 10 3  o 42.174  4.5830 35.572  0.0000  0.0000  18.040   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 10 4  o 71.393  2.8744 68.574  0.0000  0.0000  51.256   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 10 5  o 42.621  4.5349 28.149  0.0000  0.0000  18.421   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 10 6  o 85.813  3.6149 80.580  0.0000  0.0000  74.306   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 10 7  o 38.127  7.9580 23.205  0.0000  0.0000  15.701   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 10 8  o 18.924  8.0527 12.833  0.0000  0.0000  0.4295   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 10 9  o 78.082  3.7283 72.832  0.0000  0.0000  61.612   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 10 10 o 49.872  5.5980 45.891  0.0000  0.0000  25.485   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 10 11 o 19.047  8.3764 8.8554  0.0000  0.0000  -1.0022  6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 10 12 o 41.387  9.1791 35.631  0.0000  0.0000  18.899   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 10 13 o 54.889  13.079 49.200  0.0000  0.0000  35.316   14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 10 14 o 73.678  10.364 68.926  0.0000  0.0000  58.939   15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 10 15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 10 16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -31 11 1  o 96.690  3.1096 94.147  0.0000  0.0000  94.207   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 11 2  o 119.835 3.9825 116.801 0.0000  0.0000  145.415  9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 11 3  o 78.180  4.1205 75.704  0.0000  0.0000  61.946   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 11 4  o 70.609  3.8526 63.716  0.0000  0.0000  50.444   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 11 5  o 87.714  3.0469 84.779  0.0000  0.0000  77.504   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 11 6  o 78.662  4.0042 75.205  0.0000  0.0000  62.662   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 11 7  o 58.835  5.5564 53.502  0.0000  0.0000  35.459   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 11 8  o 45.587  8.5338 31.742  0.0000  0.0000  22.573   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 11 9  f 29.657  9.0170 16.431  0.0000  0.0000  9.4971   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 11 10 o 98.963  4.5813 96.071  0.0000  0.0000  99.600   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 11 11 o 93.128  4.5096 90.110  0.0000  0.0000  88.194   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 11 12 o 48.485  11.400 40.603  0.0000  0.0000  27.012   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 12 1  o 108.143 3.1995 104.920 0.0000  0.0000  117.974  6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 12 2  o 57.994  4.3203 55.338  0.0000  0.0000  34.170   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 12 3  o 57.833  4.4973 53.160  0.0000  0.0000  34.027   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 12 4  f 124.031 3.5207 120.890 0.0000  0.0000  155.485  8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -31 12 5  o 44.600  5.0293 39.326  0.0000  0.0000  20.330   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 0  1  o 215.865 4.6254 215.865 0.0000  0.0000  467.982  19.949  467.982  19.949  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  2  o 73.800  3.1487 73.764  0.0000  0.0000  54.835   4.6292  54.835   4.6292  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  3  o 50.746  4.3888 48.950  0.0000  0.0000  26.391   4.3906  26.391   4.3906  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  4  o 205.558 4.7768 205.558 0.0000  0.0000  424.553  19.615  424.553  19.615  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  5  o 40.286  4.0423 27.635  0.0000  0.0000  16.751   3.1975  16.751   3.1975  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  6  f 211.751 4.6252 211.751 0.0000  0.0000  450.372  19.567  450.372  19.567  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  7  o 97.337  4.1594 97.334  0.0000  0.0000  95.496   8.0654  95.496   8.0654  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  8  o 60.230  3.2690 59.603  0.0000  0.0000  36.652   3.9134  36.652   3.9134  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  9  o 44.801  5.7444 31.810  0.0000  0.0000  21.142   5.0110  21.142   5.0110  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  10 o 114.366 4.0379 114.366 0.0000  0.0000  131.623  9.2107  131.623  9.2107  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  11 o 18.258  8.3999 8.8097  0.0000  0.0000  4.9156   3.3407  4.9156   3.3407  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  12 o 14.998  9.1851 5.8619  0.0000  0.0000  2.1476   5.1542  2.1476   5.1542  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  13 o 131.137 4.7263 131.137 0.0000  0.0000  173.334  12.361  173.334  12.361  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  14 o 72.329  4.6245 72.325  0.0000  0.0000  53.165   6.6336  53.165   6.6336  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  15 o 93.320  3.6430 93.320  0.0000  0.0000  87.717   6.7768  87.717   6.7768  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  16 o 120.919 4.4533 120.919 0.0000  0.0000  147.420  10.738  147.420  10.738  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  17 o 62.385  17.435 62.371  0.0000  0.0000  48.917   18.803  48.917   18.803  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  18 o 30.745  17.799 29.157  0.0000  0.0000  13.697   17.467  13.697   17.467  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  19 o 102.413 7.9463 102.413 0.0000  0.0000  108.381  16.083  108.381  16.083  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  20 o 34.753  19.926 33.854  0.0000  0.0000  18.565   21.619  18.565   21.619  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  21 o 33.839  18.987 32.536  0.0000  0.0000  18.087   19.137  18.087   19.137  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  22 o 30.850  18.051 28.134  0.0000  0.0000  14.079   18.278  14.079   18.278  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  23 o 76.738  11.534 76.738  0.0000  0.0000  63.759   16.894  63.759   16.894  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  24 o 85.528  13.157 85.528  0.0000  0.0000  80.654   21.333  80.654   21.333  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -30 0  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 0  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 0  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 0  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 0  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 1  1  o 73.273  1.8203 66.238  71.500  71.500  55.980   3.7702  51.637   3.7702  0.07   0.22   0.07  -0.05  2.963516       3.640603 
1 1 1 -30 1  2  o 49.517  1.8076 43.324  106.300 106.300 25.771   2.5294  23.385   2.5294  -0.08  0.27   0.15  0.10   2.409481       3.615180 
1 1 1 -30 1  3  o 232.806 2.4666 226.707 291.900 291.900 516.709  16.226  571.591  16.226  0.77   -1.92  0.36  0.35   -11.78725      4.933165 
1 1 1 -30 1  4  o 197.148 2.2451 192.011 126.300 126.300 412.145  12.504  368.000  12.504  -0.94  1.28   0.09  0.29   11.19585       4.490105 
1 1 1 -30 1  5  o 148.598 1.7146 144.171 314.200 314.200 220.867  7.2063  221.488  7.2063  0.03   -0.03  0.01  0.44   -0.2087555     3.429155 
1 1 1 -30 1  6  o 85.975  1.7492 82.107  2.0000  2.0000  78.697   4.2474  69.534   4.2474  0.40   0.01   -0.07 -0.01  5.328911       3.498386 
1 1 1 -30 1  7  o 177.858 2.1725 173.357 102.500 102.500 316.363  10.929  318.033  10.929  -0.00  0.02   0.03  0.01   -0.4695740     4.344965 
1 1 1 -30 1  8  o 138.471 1.7875 134.650 146.300 146.300 171.139  6.9677  214.281  6.9677  -3.05  2.04   -0.29 0.69   -15.57819      3.575020 
1 1 1 -30 1  9  o 130.154 1.8201 126.658 302.500 302.500 184.788  6.6814  155.342  6.6814  1.19   -1.86  0.22  0.47   11.31189       3.640186 
1 1 1 -30 1  10 o 67.853  2.1663 64.065  88.900  88.900  43.477   4.1520  48.965   4.1520  0.01   0.47   0.21  -0.01  -4.044235      4.332626 
1 1 1 -30 1  11 o 110.273 1.6857 106.645 107.100 107.100 114.251  5.2496  129.666  5.2496  -0.24  0.78   0.15  0.10   -6.989410      3.371319 
1 1 1 -30 1  12 o 122.489 2.0694 119.402 176.900 176.900 160.114  7.1586  141.168  7.1586  -1.63  0.09   -0.65 0.07   7.733917       4.138706 
1 1 1 -30 1  13 o 135.201 2.4124 131.778 295.600 295.600 171.998  9.2107  195.526  9.2107  0.19   -0.40  0.03  0.03   -8.701096      4.824743 
1 1 1 -30 1  14 o 28.048  3.9293 22.410  311.200 311.200 8.0654   3.0066  8.3994   3.0066  0.04   -0.05  0.03  0.26   -0.6053333     7.858649 
1 1 1 -30 1  15 o 38.031  3.0746 34.055  270.000 270.000 9.8312   3.1498  20.235   3.1498  0.00   -1.28  0.17  0.00   -13.67804      6.149122 
1 1 1 -30 1  16 o 37.669  5.3844 19.276  0.0000  0.0000  14.365   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 1  17 o 75.501  7.5220 72.043  0.0000  0.0000  58.414   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 1  18 o 58.502  9.1366 44.917  0.0000  0.0000  35.554   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 1  19 o 103.483 5.3497 100.864 0.0000  0.0000  108.620  11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 1  20 o 104.508 7.1923 101.861 0.0000  0.0000  112.008  15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 1  21 o 33.645  13.708 26.313  0.0000  0.0000  6.9677   14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 1  22 o 26.148  11.740 16.937  0.0000  0.0000  -3.8179  12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 1  23 o 50.269  11.074 47.768  0.0000  0.0000  28.109   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 1  24 o 38.153  14.555 33.083  0.0000  0.0000  13.935   15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 1  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 1  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 1  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 1  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 1  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 2  1  o 91.984  1.6575 88.405  308.000 308.000 68.579   4.2474  102.607  4.2474  1.99   -2.55  0.10  0.39   -18.49624      3.315089 
1 1 1 -30 2  2  o 200.776 2.1521 195.679 301.300 301.300 392.292  12.217  416.202  12.217  0.35   -0.57  0.09  0.17   -5.954330      4.304217 
1 1 1 -30 2  3  o 115.610 1.9271 112.637 96.700  96.700  137.636  6.2996  130.287  6.2996  -0.03  0.22   0.07  0.02   3.178574       3.854112 
1 1 1 -30 2  4  o 55.722  1.9380 49.355  234.300 234.300 30.877   3.0543  31.355   3.0543  -0.01  -0.02  0.01  -0.04  -0.4282341     3.876011 
1 1 1 -30 2  5  o 29.285  2.6027 22.469  136.600 136.600 6.4905   2.0999  11.024   2.0999  -0.83  0.79   -0.02 0.37   -7.740873      5.205322 
1 1 1 -30 2  6  o 88.779  1.9212 85.601  306.400 306.400 82.801   4.8201  75.261   4.8201  0.37   -0.50  0.09  0.28   4.246742       3.842444 
1 1 1 -30 2  7  o 62.844  1.9086 56.895  311.300 311.300 41.854   3.3884  37.368   3.3884  0.42   -0.48  0.06  0.44   3.569218       3.817186 
1 1 1 -30 2  8  o 109.744 1.6345 106.782 261.800 261.800 143.506  5.0110  99.743   5.0110  -0.42  -2.91  0.27  -0.08  19.93864       3.268994 
1 1 1 -30 2  9  o 61.421  2.1516 56.415  127.300 127.300 41.902   3.7225  33.980   3.7225  -0.32  0.42   0.03  0.10   6.449097       4.303254 
1 1 1 -30 2  10 o 143.534 1.9885 140.027 4.1000  4.1000  196.576  8.0654  216.811  8.0654  0.94   0.07   -0.25 -0.04  -7.048859      3.976921 
1 1 1 -30 2  11 o 92.438  1.7572 89.813  136.300 136.300 102.416  4.5338  70.345   4.5338  -2.56  2.45   -0.03 0.56   17.34709       3.514308 
1 1 1 -30 2  12 o 89.938  2.2570 87.235  313.500 313.500 74.688   5.7269  87.955   5.7269  0.46   -0.48  0.01  0.13   -7.375786      4.513937 
1 1 1 -30 2  13 o 149.667 2.5489 145.874 12.700  12.700  217.717  10.786  232.607  10.786  0.16   0.04   -0.02 -0.01  -4.974319      5.097811 
1 1 1 -30 2  14 o 47.448  2.3911 43.064  40.100  40.100  24.864   3.1975  20.474   3.1975  0.43   0.36   -0.04 -0.24  4.626736       4.782182 
1 1 1 -30 2  15 o 77.877  2.2982 73.759  139.700 139.700 58.367   5.0588  63.521   5.0588  -0.26  0.22   -0.03 0.16   -3.309196      4.596351 
1 1 1 -30 2  16 o 99.939  2.3856 95.940  204.600 204.600 93.014   6.7291  108.000  6.7291  -1.28  -0.58  -0.31 -0.36  -7.497246      4.771149 
1 1 1 -30 2  17 o 26.204  11.597 19.853  0.0000  0.0000  -2.6248  12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 2  18 o 43.850  12.365 39.025  0.0000  0.0000  21.285   11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 2  19 o 44.660  12.700 33.494  0.0000  0.0000  22.192   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 2  20 o 128.273 6.7341 125.024 0.0000  0.0000  168.323  17.276  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 2  21 f 57.722  13.039 52.047  0.0000  0.0000  37.797   14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 2  22 o 104.069 7.0163 101.433 0.0000  0.0000  111.579  14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 2  23 o 32.344  13.692 26.415  0.0000  0.0000  4.0565   15.319  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 2  24 o 54.137  14.290 48.750  0.0000  0.0000  34.600   15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 2  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 2  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 2  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 2  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 2  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 3  1  o 124.385 1.6279 121.279 221.300 221.300 153.528  5.7269  156.392  5.7269  -0.11  -0.09  -0.02 -0.19  -1.151031      3.255741 
1 1 1 -30 3  2  o 111.860 1.8102 108.716 150.600 150.600 123.796  5.7269  126.946  5.7269  -0.06  0.03   -0.01 0.02   -1.407921      3.620399 
1 1 1 -30 3  3  o 129.008 1.8078 125.695 24.900  24.900  193.283  6.5382  142.170  6.5382  2.08   0.96   -0.12 -0.14  19.80983       3.615520 
1 1 1 -30 3  4  o 140.452 1.6822 136.895 80.800  80.800  193.092  6.6814  202.159  6.6814  0.06   0.35   0.15  -0.05  -3.227997      3.364409 
1 1 1 -30 3  5  f 36.979  3.0179 9.8989  202.900 202.900 14.794   3.1498  12.742   3.1498  -0.07  -0.03  -0.01 -0.01  2.774750       6.035755 
1 1 1 -30 3  6  o 90.142  1.8349 85.760  266.400 266.400 83.708   4.6770  79.174   4.6770  -0.02  -0.25  0.13  -0.02  2.514793       3.669833 
1 1 1 -30 3  7  o 108.936 1.5429 104.926 190.400 190.400 134.534  4.7247  104.134  4.7247  -1.58  -0.29  -0.16 -0.06  13.95329       3.085755 
1 1 1 -30 3  8  o 48.800  2.5602 39.013  339.200 339.200 33.980   3.3407  15.606   3.3407  0.19   -0.07  -0.00 0.00   18.82552       5.120322 
1 1 1 -30 3  9  o 44.229  2.9769 35.954  5.2000  5.2000  19.042   3.7225  20.330   3.7225  0.05   0.01   -0.03 -0.00  -1.456680      5.953700 
1 1 1 -30 3  10 o 84.043  1.7073 80.638  302.900 302.900 68.341   4.0565  73.256   4.0565  0.14   -0.22  0.04  0.09   -2.924454      3.414594 
1 1 1 -30 3  11 o 58.521  2.4520 54.084  356.400 356.400 35.698   4.0565  33.121   4.0565  0.11   -0.01  -0.04 0.00   2.201859       4.904097 
1 1 1 -30 3  12 o 144.308 2.3986 140.608 110.900 110.900 218.099  9.7834  200.393  9.7834  -0.20  0.53   0.10  0.09   6.134659       4.797115 
1 1 1 -30 3  13 o 73.227  2.0607 70.615  185.900 185.900 47.867   4.2474  60.085   4.2474  -1.19  -0.12  -0.29 -0.06  -8.342072      4.121485 
1 1 1 -30 3  14 o 83.602  2.1202 80.035  46.100  46.100  72.731   5.0110  67.625   5.0110  0.24   0.25   0.01  -0.19  3.054039       4.240446 
1 1 1 -30 3  15 o 137.839 2.5001 134.384 187.200 187.200 180.636  9.7357  201.682  9.7357  -0.64  -0.08  -0.10 -0.03  -7.634384      5.000121 
1 1 1 -30 3  16 o 142.557 2.9577 138.902 349.100 349.100 225.067  11.883  185.456  11.883  0.93   -0.18  -0.07 0.03   13.89304       5.915360 
1 1 1 -30 3  17 o 116.824 5.9847 113.865 0.0000  0.0000  138.782  13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 3  18 o 45.996  12.419 42.754  0.0000  0.0000  23.576   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 3  19 o 71.037  7.6587 67.011  0.0000  0.0000  51.924   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 3  20 o 94.940  7.2888 91.587  0.0000  0.0000  92.776   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 3  21 f 88.562  8.1101 85.443  0.0000  0.0000  81.560   14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 3  22 o 100.071 7.3681 97.537  0.0000  0.0000  103.513  14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 3  23 o 68.560  13.533 61.246  0.0000  0.0000  54.024   17.897  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 3  24 o 41.472  13.345 24.783  0.0000  0.0000  19.376   12.551  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 3  25 o 43.381  15.196 15.287  0.0000  0.0000  21.189   16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 3  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 3  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 3  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 4  1  o 72.076  1.8741 61.897  111.100 111.100 54.358   3.8179  49.824   3.8179  -0.12  0.31   0.11  0.10   3.145142       3.748284 
1 1 1 -30 4  2  o 32.914  2.9538 21.827  109.600 109.600 14.079   2.6725  8.1131   2.6725  -0.08  0.23   0.01  0.01   9.062250       5.907658 
1 1 1 -30 4  3  f 42.513  1.9632 35.759  10.900  10.900  15.367   2.3385  21.094   2.3385  0.27   0.05   -0.02 -0.01  -6.735531      3.926397 
1 1 1 -30 4  4  o 189.222 2.2653 184.433 157.200 157.200 367.094  12.122  351.488  12.122  -0.12  0.05   -0.01 0.01   4.123672       4.530660 
1 1 1 -30 4  5  o 48.526  2.3047 39.892  281.600 281.600 29.303   3.1021  18.565   3.1021  0.34   -1.66  0.34  0.15   11.06408       4.609423 
1 1 1 -30 4  6  o 33.464  2.5267 13.554  267.800 267.800 12.122   2.3862  10.404   2.3862  -0.00  -0.11  0.03  -0.00  2.567074       5.053350 
1 1 1 -30 4  7  o 126.579 1.8158 123.367 134.400 134.400 150.283  6.4905  171.234  6.4905  -0.74  0.75   0.00  0.22   -8.275833      3.631597 
1 1 1 -30 4  8  o 51.494  2.5580 43.724  331.400 331.400 25.389   3.7225  27.919   3.7225  0.01   -0.01  -0.00 0.00   -2.456017      5.116055 
1 1 1 -30 4  9  o 95.171  1.7564 91.410  74.000  74.000  94.685   4.7247  86.953   4.7247  0.20   0.70   0.36  -0.23  4.061790       3.512768 
1 1 1 -30 4  10 o 60.113  2.3863 44.201  99.900  99.900  37.129   4.0565  35.459   4.0565  -0.02  0.11   0.10  0.04   1.389324       4.772637 
1 1 1 -30 4  11 o 64.033  2.2017 55.165  270.300 270.300 32.500   3.9134  50.826   3.9134  0.01   -2.54  0.48  0.01   -14.30979      4.403335 
1 1 1 -30 4  12 o 105.843 2.1203 103.171 250.700 250.700 111.579  6.3473  113.297  6.3473  -0.01  -0.03  0.02  -0.02  -0.8116150     4.240554 
1 1 1 -30 4  13 o 39.207  2.9903 25.038  238.300 238.300 17.658   3.2930  13.458   3.2930  -0.13  -0.21  0.02  -0.04  5.355785       5.980615 
1 1 1 -30 4  14 o 125.247 2.2633 122.085 97.600  97.600  156.869  8.0176  158.253  8.0176  -0.01  0.05   0.09  0.03   -0.5525055     4.526567 
1 1 1 -30 4  15 o 112.520 2.4090 109.566 244.100 244.100 140.691  7.6359  114.490  7.6359  -1.10  -2.27  0.40  -0.51  11.64264       4.817914 
1 1 1 -30 4  16 o 69.340  5.1276 65.352  0.0000  0.0000  48.679   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 4  17 o 125.242 5.0109 122.071 0.0000  0.0000  158.826  12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 4  18 o 62.118  8.4510 58.465  0.0000  0.0000  39.945   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 4  19 o 55.497  9.9959 52.500  0.0000  0.0000  33.311   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 4  20 o 59.553  11.634 51.959  0.0000  0.0000  39.372   13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 4  21 o 55.794  11.861 51.455  0.0000  0.0000  34.886   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 4  22 o 45.609  14.870 40.867  0.0000  0.0000  23.957   15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 4  23 o 67.221  9.7974 63.442  0.0000  0.0000  48.154   13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 4  24 o 82.378  9.9935 78.099  0.0000  0.0000  72.493   16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 4  25 o 43.300  16.019 39.647  0.0000  0.0000  20.855   18.374  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 4  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 4  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 4  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 5  1  o 51.653  2.1888 48.335  15.900  15.900  27.203   3.1975  26.344   3.1975  0.10   0.03   -0.18 -0.11  0.8315315      4.377639 
1 1 1 -30 5  2  o 71.811  2.7497 68.294  99.500  99.500  50.588   5.5837  53.117   5.5837  -0.02  0.10   0.06  0.02   -1.761139      5.499408 
1 1 1 -30 5  3  o 180.864 2.5655 176.360 166.000 166.000 327.530  13.124  329.773  13.124  -0.09  0.02   -0.31 0.17   -0.6201019     5.131024 
1 1 1 -30 5  4  o 23.624  6.0374 12.831  0.0000  0.0000  5.8701   2.8634  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 5  5  o 36.779  2.1690 21.500  346.900 346.900 15.319   2.2430  11.931   2.2430  0.20   -0.05  -0.03 0.01   4.606472       4.337902 
1 1 1 -30 5  6  o 113.405 2.0979 110.524 47.400  47.400  130.048  6.7291  127.996  6.7291  0.01   0.01   0.00  -0.00  0.9047775      4.195857 
1 1 1 -30 5  7  o 133.824 2.1689 130.515 298.900 298.900 176.484  8.2085  182.974  8.2085  0.15   -0.27  0.13  0.20   -2.425003      4.337820 
1 1 1 -30 5  8  o 106.522 1.7776 103.439 263.000 263.000 105.613  5.3451  122.174  5.3451  -0.15  -1.26  0.35  -0.09  -7.773148      3.555231 
1 1 1 -30 5  9  o 57.307  2.1510 54.518  317.800 317.800 31.498   3.4839  34.457   3.4839  0.24   -0.22  -0.02 0.24   -2.581612      4.301979 
1 1 1 -30 5  10 f 67.710  2.2441 61.353  134.000 134.000 47.915   4.2952  44.193   4.2952  -0.17  0.17   0.00  0.12   2.748840       4.488292 
1 1 1 -30 5  11 o 44.861  2.4179 34.703  61.200  61.200  18.087   3.0543  22.478   3.0543  0.27   0.49   0.11  -0.18  -4.893616      4.835885 
1 1 1 -30 5  12 o 50.374  2.4890 43.756  230.400 230.400 28.253   3.5316  22.908   3.5316  -0.44  -0.53  0.05  -0.24  5.305370       4.977961 
1 1 1 -30 5  13 o 42.541  3.2040 30.780  98.500  98.500  15.463   3.8179  21.285   3.8179  -0.15  1.02   0.40  0.12   -6.843220      6.408031 
1 1 1 -30 5  14 o 65.503  2.3497 60.684  306.000 306.000 46.626   4.3429  39.754   4.3429  0.34   -0.47  0.05  0.16   5.245754       4.699447 
1 1 1 -30 5  15 o 31.417  8.8271 10.697  0.0000  0.0000  10.547   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 5  16 o 90.625  4.8448 88.287  0.0000  0.0000  83.088   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 5  17 o 32.180  12.979 28.144  0.0000  0.0000  6.4428   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 5  18 o 74.701  9.5830 69.796  0.0000  0.0000  58.653   14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 5  19 o 38.052  13.729 27.270  0.0000  0.0000  14.651   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 5  20 o 148.732 6.4656 144.965 0.0000  0.0000  226.928  19.233  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 5  21 o 129.338 6.3835 126.062 0.0000  0.0000  171.759  16.513  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 5  22 o 92.181  7.9729 89.238  0.0000  0.0000  88.671   14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 5  23 o 46.671  14.495 37.221  0.0000  0.0000  25.437   14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 5  24 o 93.478  9.9555 85.751  0.0000  0.0000  93.873   18.612  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 5  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 5  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 5  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 6  1  o 73.724  1.9310 70.758  204.300 204.300 48.774   4.0088  60.562   4.0088  -0.82  -0.37  -0.12 -0.13  -7.994621      3.861991 
1 1 1 -30 6  2  o 116.275 1.9602 113.142 338.100 338.100 141.025  6.4428  130.287  6.4428  0.32   -0.13  -0.06 0.05   4.617470       3.920372 
1 1 1 -30 6  3  o 108.229 1.7623 105.355 164.600 164.600 121.171  5.3928  113.727  5.3928  -0.18  0.05   -0.03 0.02   3.439445       3.524699 
1 1 1 -30 6  4  o 25.574  3.4825 14.402  310.400 310.400 4.1997   2.4339  9.6880   2.4339  0.57   -0.67  0.02  0.15   -10.91415      6.965090 
1 1 1 -30 6  5  o 120.703 2.2521 117.615 205.200 205.200 152.383  7.6836  140.309  7.6836  -0.49  -0.23  -0.12 -0.14  5.001602       4.504113 
1 1 1 -30 6  6  o 81.320  1.7864 77.682  323.100 323.100 54.644   4.0565  79.079   4.0565  1.93   -1.45  -0.10 0.33   -15.02377      3.572811 
1 1 1 -30 6  7  f 60.435  1.7320 56.515  37.700  37.700  35.220   2.9589  38.036   2.9589  0.16   0.13   -0.03 -0.10  -2.329540      3.463916 
1 1 1 -30 6  8  o 34.589  3.4941 30.548  186.600 186.600 17.324   3.1498  8.0654   3.1498  -0.75  -0.09  -0.07 -0.02  13.81386       6.988295 
1 1 1 -30 6  9  o 76.208  3.1293 73.629  183.800 183.800 54.024   6.7291  63.282   6.7291  -0.03  -0.00  -0.00 -0.00  -6.074501      6.258606 
1 1 1 -30 6  10 o 61.192  1.7062 57.506  100.200 100.200 30.591   2.9112  45.195   2.9112  -0.25  1.37   0.14  0.05   -11.93250      3.412381 
1 1 1 -30 6  11 o 111.745 2.3463 108.974 357.400 357.400 135.870  7.3972  115.492  7.3972  1.05   -0.05  -0.18 0.02   9.118164       4.692569 
1 1 1 -30 6  12 o 107.103 2.3217 104.321 153.600 153.600 106.091  7.0154  124.846  7.0154  -1.27  0.63   -0.21 0.28   -8.755867      4.643310 
1 1 1 -30 6  13 o 103.245 2.1942 100.576 169.400 169.400 99.505   6.3950  114.967  6.3950  -1.16  0.22   -0.29 0.11   -7.488319      4.388498 
1 1 1 -30 6  14 o 29.496  6.9771 11.662  0.0000  0.0000  9.2585   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 6  15 o 27.992  8.4313 23.869  0.0000  0.0000  8.2085   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 6  16 o 25.512  9.4482 14.830  0.0000  0.0000  5.5360   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 6  17 o 92.869  8.5048 89.877  0.0000  0.0000  89.912   15.797  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 6  18 o 59.403  13.201 55.694  0.0000  0.0000  40.279   15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 6  19 o 34.058  14.030 27.673  0.0000  0.0000  6.9677   15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 6  20 o 49.635  12.839 46.051  0.0000  0.0000  28.348   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 6  21 o 53.476  11.989 49.098  0.0000  0.0000  32.405   12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 6  22 o 27.762  12.086 20.482  0.0000  0.0000  0.2386   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 6  23 o 67.205  10.581 60.564  0.0000  0.0000  49.013   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 6  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 6  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 6  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 7  1  o 22.363  3.6391 10.062  40.100  40.100  6.9200   2.2908  3.6748   2.2908  0.10   0.08   -0.00 -0.01  6.880661       7.278169 
1 1 1 -30 7  2  o 44.856  2.2241 41.678  179.600 179.600 21.762   2.8157  18.708   2.8157  -0.77  0.01   -0.67 0.01   3.404579       4.448245 
1 1 1 -30 7  3  o 81.041  2.1865 77.844  213.300 213.300 67.386   5.0110  64.523   5.0110  -0.13  -0.08  -0.04 -0.09  1.766663       4.373031 
1 1 1 -30 7  4  o 54.273  2.1213 49.904  195.300 195.300 32.452   3.2452  26.821   3.2452  -1.44  -0.39  -0.88 -0.52  5.188046       4.242624 
1 1 1 -30 7  5  o 84.949  1.6294 80.141  38.100  38.100  69.964   3.9134  74.736   3.9134  0.25   0.20   -0.03 -0.14  -2.808975      3.258770 
1 1 1 -30 7  6  o 71.291  2.2356 65.950  93.500  93.500  45.433   4.4861  56.983   4.4861  -0.01  0.19   0.01  0.00   -8.100021      4.471130 
1 1 1 -30 7  7  o 92.628  2.1537 88.001  34.400  34.400  92.489   5.6314  80.033   5.6314  0.34   0.23   -0.02 -0.04  6.723694       4.307473 
1 1 1 -30 7  8  o 136.148 1.8646 132.808 195.800 195.800 169.659  7.1586  202.971  7.1586  -3.44  -0.97  -0.83 -0.51  -12.23349      3.729206 
1 1 1 -30 7  9  o 132.049 2.0849 128.655 201.900 201.900 166.128  7.7790  184.263  7.7790  -0.95  -0.38  -0.20 -0.19  -6.866821      4.169787 
1 1 1 -30 7  10 o 86.262  2.4017 80.777  10.600  10.600  84.853   5.8223  65.430   5.8223  1.90   0.36   -0.38 -0.15  11.25861       4.803316 
1 1 1 -30 7  11 o 78.791  2.1770 75.363  146.100 146.100 50.063   4.7724  76.024   4.7724  -0.78  0.52   -0.02 0.04   -16.47518      4.353919 
1 1 1 -30 7  12 o 159.818 2.6192 155.767 32.400  32.400  249.311  11.836  265.107  11.836  0.23   0.14   -0.02 -0.04  -4.942078      5.238469 
1 1 1 -30 7  13 o 69.201  3.6206 65.981  0.0000  0.0000  48.201   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 7  14 o 186.904 4.7493 182.170 0.0000  0.0000  353.588  17.753  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 7  15 o 81.893  5.2449 77.883  0.0000  0.0000  68.150   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 7  16 o 38.398  14.024 34.027  0.0000  0.0000  14.794   14.031  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 7  17 o 63.708  11.792 54.062  0.0000  0.0000  45.147   14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 7  18 o 54.391  12.154 46.242  0.0000  0.0000  33.502   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 7  19 o 82.086  12.732 78.700  0.0000  0.0000  74.879   20.903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 7  20 o 52.065  15.366 44.781  0.0000  0.0000  32.405   17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 7  21 o 82.155  8.2488 79.158  0.0000  0.0000  70.775   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 7  22 o 35.434  14.127 31.049  0.0000  0.0000  10.642   15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 7  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 7  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 7  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 8  1  o 72.536  2.0026 70.084  353.500 353.500 43.572   4.0565  62.948   4.0565  2.00   -0.23  -0.27 0.06   -13.35608      4.005130 
1 1 1 -30 8  2  o 47.182  2.1237 43.069  30.900  30.900  19.519   2.8157  25.389   2.8157  0.87   0.52   -0.16 -0.29  -6.220650      4.247472 
1 1 1 -30 8  3  o 79.200  1.8181 76.147  354.100 354.100 56.648   4.0565  69.534   4.0565  0.94   -0.10  -0.15 0.03   -8.134834      3.636117 
1 1 1 -30 8  4  o 35.563  2.7522 27.592  70.600  70.600  12.981   2.7680  12.504   2.7680  0.02   0.06   0.10  -0.08  0.6709862      5.504431 
1 1 1 -30 8  5  o 47.392  2.5390 44.444  175.900 175.900 20.235   3.3884  25.103   3.3884  -0.51  0.04   -0.14 0.02   -5.135685      5.077910 
1 1 1 -30 8  6  o 23.924  5.0447 13.088  0.0000  0.0000  6.0132   2.3385  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 8  7  o 92.561  1.9324 89.990  178.300 178.300 84.806   5.0588  87.192   5.0588  -0.24  0.01   -0.42 0.02   -1.288994      3.864841 
1 1 1 -30 8  8  o 94.539  3.6346 91.874  0.0000  0.0000  89.960   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 8  9  o 30.054  5.5264 16.589  0.0000  0.0000  9.4494   3.1975  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 8  10 o 80.453  1.9142 77.264  215.100 215.100 70.870   4.3429  59.321   4.3429  -0.99  -0.70  -0.11 -0.31  7.177635       3.828414 
1 1 1 -30 8  11 o 54.894  2.9691 50.615  195.800 195.800 34.409   4.5815  26.678   4.5815  -0.77  -0.22  -0.19 -0.11  7.041992       5.938113 
1 1 1 -30 8  12 o 41.621  7.6224 33.034  0.0000  0.0000  18.421   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 8  13 o 57.905  5.3984 54.989  0.0000  0.0000  34.123   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 8  14 o 98.882  5.2849 96.377  0.0000  0.0000  99.457   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 8  15 o 42.091  6.8030 37.685  0.0000  0.0000  18.231   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 8  16 o 34.150  12.687 28.598  0.0000  0.0000  11.072   11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 8  17 o 57.666  13.155 52.412  0.0000  0.0000  38.370   14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 8  18 o 79.539  10.800 75.422  0.0000  0.0000  68.245   17.181  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 8  19 o 93.609  8.1062 91.239  0.0000  0.0000  91.678   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 8  20 o 90.699  10.076 88.144  0.0000  0.0000  88.719   18.278  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 8  21 o 25.793  12.101 18.761  0.0000  0.0000  -11.9787 15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 8  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 8  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 9  1  o 62.607  3.3159 58.771  0.0000  0.0000  39.420   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 9  2  o 110.643 2.6877 107.759 109.600 109.600 156.439  8.2085  94.112   8.2085  -1.20  3.37   0.19  0.16   28.16611       5.375399 
1 1 1 -30 9  3  o 85.021  1.7784 82.341  196.000 196.000 63.091   4.2474  82.610   4.2474  -1.94  -0.55  -0.29 -0.18  -11.47900      3.556779 
1 1 1 -30 9  4  o 64.143  1.9775 60.343  77.800  77.800  44.622   3.5793  38.132   3.5793  0.07   0.33   0.05  -0.02  5.059391       3.955025 
1 1 1 -30 9  5  o 74.011  2.2821 69.950  162.200 162.200 52.306   4.7724  57.937   4.7724  -0.36  0.12   -0.11 0.08   -3.804466      4.564119 
1 1 1 -30 9  6  o 62.100  2.2175 58.653  156.300 156.300 33.502   3.8657  44.431   3.8657  -0.59  0.26   -0.05 0.05   -8.799370      4.434947 
1 1 1 -30 9  7  o 37.952  2.6597 32.497  40.400  40.400  11.883   2.8157  17.419   2.8157  0.30   0.25   -0.01 -0.04  -7.293369      5.319381 
1 1 1 -30 9  8  o 61.869  2.2928 59.169  116.000 116.000 36.748   4.0088  40.327   4.0088  -0.08  0.16   0.03  0.04   -2.892670      4.585511 
1 1 1 -30 9  9  o 57.491  4.7316 52.699  0.0000  0.0000  33.502   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 9  10 o 56.104  5.3165 53.827  0.0000  0.0000  32.023   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 9  11 o 20.395  7.6706 13.269  0.0000  0.0000  3.2930   4.2474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 9  12 o 51.488  5.4686 46.867  0.0000  0.0000  27.012   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 9  13 o 50.913  7.7802 45.719  0.0000  0.0000  26.964   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 9  14 o 68.781  5.5162 66.509  0.0000  0.0000  48.297   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 9  15 o 36.777  11.444 23.234  0.0000  0.0000  14.890   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 9  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 9  17 o 125.869 6.5594 122.684 0.0000  0.0000  163.359  16.513  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 9  18 o 161.826 6.9009 157.730 0.0000  0.0000  271.646  22.335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 9  19 o 88.313  9.1597 84.768  0.0000  0.0000  83.183   16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 9  20 o 66.223  12.315 60.528  0.0000  0.0000  50.158   15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 9  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 10 1  o 29.839  6.2759 15.200  0.0000  0.0000  9.4494   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 10 2  o 33.801  5.5770 24.956  0.0000  0.0000  11.645   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 10 3  o 93.670  3.1843 90.238  0.0000  0.0000  88.290   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 10 4  o 59.978  3.3419 56.113  0.0000  0.0000  36.223   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 10 5  f 29.297  7.3390 19.387  0.0000  0.0000  9.2107   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 10 6  o 56.508  4.6028 53.304  0.0000  0.0000  32.357   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 10 7  o 52.635  4.4882 45.123  0.0000  0.0000  28.062   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 10 8  o 80.471  3.9735 77.828  0.0000  0.0000  65.430   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 10 9  o 53.199  4.9788 44.468  0.0000  0.0000  28.778   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 10 10 o 65.810  4.8224 62.057  0.0000  0.0000  44.002   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 10 11 o 53.007  6.9326 46.646  0.0000  0.0000  29.016   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 10 12 o 54.576  7.0393 50.180  0.0000  0.0000  30.782   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 10 13 o 38.903  9.2092 24.858  0.0000  0.0000  16.608   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 10 14 o 75.702  5.5792 72.800  0.0000  0.0000  58.605   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 10 15 o 17.394  6.7702 7.5893  0.0000  0.0000  2.0521   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 10 16 o 85.573  9.0347 83.174  0.0000  0.0000  77.981   15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 10 17 o 42.306  15.237 35.780  0.0000  0.0000  20.187   16.513  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 10 18 o 97.785  8.5653 94.085  0.0000  0.0000  101.223  16.751  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 10 19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 11 1  o 37.709  4.9991 25.999  0.0000  0.0000  14.460   3.7702  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 11 2  o 93.129  3.9971 90.305  0.0000  0.0000  87.669   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 11 3  o 84.963  3.4826 79.363  0.0000  0.0000  72.779   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 11 4  o 34.033  4.4873 7.9623  0.0000  0.0000  11.740   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 11 5  o 88.285  3.5407 86.049  0.0000  0.0000  78.602   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 11 6  o 18.813  7.3893 11.433  0.0000  0.0000  2.2908   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 11 7  o 24.844  8.3585 7.1780  0.0000  0.0000  6.1564   4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 11 8  o 18.855  8.0768 11.829  0.0000  0.0000  0.1432   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 11 9  o 59.377  4.1795 54.468  0.0000  0.0000  35.698   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 11 10 o 27.220  9.3844 19.678  0.0000  0.0000  7.3972   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 11 11 o 71.697  5.9575 68.597  0.0000  0.0000  52.831   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 11 12 o 31.073  10.982 26.195  0.0000  0.0000  9.7834   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 11 13 o 54.258  8.8398 49.720  0.0000  0.0000  31.259   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 11 14 o 39.529  6.3988 34.633  0.0000  0.0000  16.131   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 11 15 o 94.462  7.1741 92.069  0.0000  0.0000  92.919   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 11 16 o 57.340  12.339 49.531  0.0000  0.0000  38.132   13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 12 1  o 63.339  3.5413 58.848  0.0000  0.0000  40.518   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 12 2  o 62.583  4.3466 57.631  0.0000  0.0000  39.754   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 12 3  o 31.526  7.2601 24.535  0.0000  0.0000  10.738   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 12 4  o 33.849  5.5691 25.855  0.0000  0.0000  11.740   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 12 5  o 56.580  4.9765 52.599  0.0000  0.0000  32.643   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 12 6  o 69.501  4.1544 64.251  0.0000  0.0000  48.965   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 12 7  o 79.863  4.7208 76.243  0.0000  0.0000  64.905   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 12 8  o 79.998  4.8620 75.711  0.0000  0.0000  65.191   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 12 9  o 18.128  7.5710 1.7673  0.0000  0.0000  0.9545   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 12 10 o 61.146  5.7366 47.658  0.0000  0.0000  38.370   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 12 11 o 34.284  10.345 11.413  0.0000  0.0000  13.029   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 12 12 o 29.805  8.5812 23.121  0.0000  0.0000  9.6880   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 12 13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -30 13 1  o 35.190  6.6173 21.394  0.0000  0.0000  13.220   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 13 2  o 16.545  7.2326 7.2028  0.0000  0.0000  -0.6204  4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 13 3  o 26.782  6.6939 19.918  0.0000  0.0000  7.7313   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 13 4  o 87.991  3.8508 83.588  0.0000  0.0000  78.411   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -30 13 5  o 49.635  6.2978 41.386  0.0000  0.0000  25.485   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 0  1  o 91.571  3.3190 91.568  0.0000  0.0000  84.281   6.0610  84.281   6.0610  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  2  o 112.991 3.5982 112.991 0.0000  0.0000  128.235  8.1131  128.235  8.1131  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  3  o 78.271  3.0896 73.119  0.0000  0.0000  61.612   4.8201  61.612   4.8201  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  4  o 22.400  9.6265 19.560  0.0000  0.0000  7.2063   4.3906  7.2063   4.3906  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  5  o 26.645  8.8753 14.413  0.0000  0.0000  9.1630   4.1997  9.1630   4.1997  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  6  o 80.273  3.1616 79.188  0.0000  0.0000  64.809   5.0588  64.809   5.0588  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  7  o 17.322  9.0458 13.438  0.0000  0.0000  4.4383   4.0565  4.4383   4.0565  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  8  o 103.300 3.3572 103.300 0.0000  0.0000  107.188  6.9200  107.188  6.9200  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  9  o 125.449 3.4677 125.449 0.0000  0.0000  157.967  8.6858  157.967  8.6858  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  10 o 64.045  4.1337 63.730  0.0000  0.0000  41.615   5.2496  41.615   5.2496  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  11 o 211.893 4.5656 211.893 0.0000  0.0000  450.849  19.328  450.849  19.328  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  12 f 17.334  9.6921 8.8881  0.0000  0.0000  4.1997   4.9633  4.1997   4.9633  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  13 o 49.976  5.4617 49.704  0.0000  0.0000  25.962   5.3451  25.962   5.3451  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  14 o 93.048  3.3174 93.048  0.0000  0.0000  87.049   6.1564  87.049   6.1564  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  15 o 117.679 3.6169 117.679 0.0000  0.0000  139.163  8.4949  139.163  8.4949  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  16 o 36.577  8.5662 2.6850  0.0000  0.0000  15.510   5.4405  15.510   5.4405  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  17 o 32.556  8.8347 7.7916  0.0000  0.0000  12.790   4.9633  12.790   4.9633  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  18 o 148.628 4.3107 148.628 0.0000  0.0000  222.251  12.790  222.251  12.790  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  19 o 118.845 5.6492 118.845 0.0000  0.0000  143.124  13.363  143.124  13.363  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  20 o 23.668  15.907 17.956  0.0000  0.0000  -4.6770  20.617  -4.6770  20.617  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  21 o 19.280  13.301 17.261  0.0000  0.0000  -8.6858  16.131  -8.6858  16.131  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  22 o 80.326  11.900 80.324  0.0000  0.0000  69.343   18.326  69.343   18.326  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  23 o 82.827  16.086 82.827  0.0000  0.0000  79.174   23.814  79.174   23.814  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  24 o 30.091  18.153 29.992  0.0000  0.0000  12.074   19.471  12.074   19.471  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  25 o 31.293  19.494 30.494  0.0000  0.0000  11.597   24.005  11.597   24.005  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  26 o 124.526 10.272 124.526 0.0000  0.0000  163.407  25.246  163.407  25.246  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -29 0  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 0  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 0  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 0  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 0  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 1  1  o 131.763 1.6904 125.733 30.700  30.700  175.577  6.2996  172.093  6.2996  0.12   0.07   -0.07 -0.13  1.322006       3.380795 
1 1 1 -29 1  2  o 128.532 1.8250 124.410 328.100 328.100 168.657  6.6336  162.262  6.6336  0.21   -0.13  -0.06 0.12   2.487717       3.649947 
1 1 1 -29 1  3  o 48.047  2.1577 40.766  162.500 162.500 20.044   2.9112  26.439   2.9112  -0.38  0.12   -0.04 0.03   -6.655025      4.315360 
1 1 1 -29 1  4  o 49.561  2.7624 39.864  294.700 294.700 26.344   3.8657  23.003   3.8657  0.07   -0.15  0.03  0.03   3.370277       5.524858 
1 1 1 -29 1  5  o 254.999 2.5807 248.549 189.300 189.300 659.976  18.612  644.418  18.612  -0.09  -0.01  -0.01 -0.00  3.050583       5.161442 
1 1 1 -29 1  6  o 122.347 1.6146 118.423 40.900  40.900  156.010  5.5837  143.840  5.5837  0.18   0.15   -0.00 -0.03  4.973427       3.229131 
1 1 1 -29 1  7  o 139.780 2.1004 134.850 331.600 331.600 194.046  8.3040  197.530  8.3040  0.08   -0.04  -0.04 0.06   -1.246201      4.200872 
1 1 1 -29 1  8  o 99.077  1.7386 94.078  124.600 124.600 103.036  4.8679  93.682   4.8679  -0.25  0.36   0.04  0.11   4.720543       3.477126 
1 1 1 -29 1  9  o 152.685 1.9672 148.816 14.200  14.200  230.460  8.4949  236.711  8.4949  0.09   0.02   -0.02 -0.01  -2.047302      3.934363 
1 1 1 -29 1  10 o 168.860 2.3090 164.805 178.600 178.600 294.648  11.024  277.325  11.024  -0.84  0.02   -0.42 0.02   5.129654       4.618039 
1 1 1 -29 1  11 o 92.379  1.6442 87.224  299.100 299.100 87.526   4.2952  83.422   4.2952  0.13   -0.23  0.10  0.16   2.221436       3.288419 
1 1 1 -29 1  12 o 206.126 2.2031 200.866 214.300 214.300 441.543  12.838  410.761  12.838  -0.63  -0.43  -0.06 -0.15  7.466782       4.406105 
1 1 1 -29 1  13 o 70.221  2.2478 64.302  333.700 333.700 63.712   4.3429  36.986   4.3429  2.95   -1.45  -0.28 0.36   19.02958       4.495686 
1 1 1 -29 1  14 o 101.015 1.6472 97.273  171.800 171.800 89.435   4.6770  115.826  4.6770  -2.03  0.29   -0.31 0.09   -13.06309      3.294485 
1 1 1 -29 1  15 o 56.055  2.5780 45.789  23.100  23.100  36.175   4.0565  27.250   4.0565  0.57   0.24   -0.07 -0.07  7.960400       5.156016 
1 1 1 -29 1  16 o 108.899 2.2008 105.996 24.800  24.800  143.411  6.6814  96.832   6.6814  2.95   1.36   -0.23 -0.27  21.38622       4.401680 
1 1 1 -29 1  17 o 61.838  2.5961 53.982  319.700 319.700 36.032   4.5338  40.900   4.5338  0.48   -0.41  -0.07 0.44   -3.935986      5.192206 
1 1 1 -29 1  18 o 85.577  2.4527 81.190  121.600 121.600 80.511   5.9178  66.957   5.9178  -0.34  0.56   0.05  0.10   7.918961       4.905480 
1 1 1 -29 1  19 o 110.581 2.6301 107.600 154.500 154.500 141.454  8.1608  105.804  8.1608  -2.40  1.15   -0.30 0.37   16.11928       5.260170 
1 1 1 -29 1  20 o 85.477  8.6820 82.526  0.0000  0.0000  75.452   14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 1  21 o 73.339  10.184 70.233  0.0000  0.0000  56.362   14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 1  22 o 102.215 7.0735 98.233  0.0000  0.0000  107.093  14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 1  23 o 61.507  12.149 55.588  0.0000  0.0000  41.759   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 1  24 o 45.753  14.821 29.732  0.0000  0.0000  23.719   15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 1  25 o 54.492  13.638 47.981  0.0000  0.0000  34.266   14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 1  26 o 75.202  10.852 71.666  0.0000  0.0000  60.944   16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 1  27 o 100.289 9.8029 97.130  0.0000  0.0000  107.141  19.662  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 1  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 1  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 1  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 1  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 2  1  o 137.523 1.8782 133.903 41.500  41.500  196.528  7.3018  182.449  7.3018  0.55   0.48   -0.03 -0.28  5.118637       3.756337 
1 1 1 -29 2  2  o 35.615  2.9572 28.911  45.700  45.700  20.044   2.6248  7.3018   2.6248  0.58   0.60   0.00  -0.04  18.22519       5.914474 
1 1 1 -29 2  3  o 27.776  3.4965 10.699  200.600 200.600 8.9244   2.6725  6.9200   2.6725  -0.09  -0.03  -0.01 -0.01  4.062296       6.992909 
1 1 1 -29 2  4  o 230.174 2.5666 224.307 6.1000  6.1000  515.086  16.703  547.920  16.703  0.78   0.08   -0.20 -0.04  -7.132477      5.133240 
1 1 1 -29 2  5  o 192.840 2.0737 188.204 47.400  47.400  371.675  11.311  373.536  11.311  0.06   0.06   0.04  -0.48  -0.4825897     4.147393 
1 1 1 -29 2  6  o 96.244  1.6332 91.977  209.700 209.700 99.027   4.4383  86.667   4.4383  -1.19  -0.68  -0.30 -0.51  6.421455       3.266308 
1 1 1 -29 2  7  o 35.492  3.2369 13.837  203.900 203.900 13.410   3.2452  11.931   3.2452  -0.11  -0.05  -0.05 -0.05  2.084202       6.473863 
1 1 1 -29 2  8  o 189.669 2.0732 184.860 57.700  57.700  352.442  11.120  368.668  11.120  0.17   0.28   0.04  -0.08  -4.277481      4.146330 
1 1 1 -29 2  9  o 180.181 2.2292 175.723 62.700  62.700  333.353  11.358  317.699  11.358  0.26   0.51   0.15  -0.22  4.343826       4.458461 
1 1 1 -29 2  10 o 51.092  2.3605 44.129  0.0000  0.0000  29.780   3.3884  22.812   3.3884  0.84   0.00   -0.24 -0.00  6.818825       4.720991 
1 1 1 -29 2  11 o 236.026 2.3879 230.110 203.000 203.000 549.829  15.940  567.869  15.940  -0.53  -0.22  -0.25 -0.26  -3.821548      4.775863 
1 1 1 -29 2  12 o 75.335  2.2643 71.483  14.600  14.600  74.402   4.6770  41.759   4.6770  3.54   0.92   -0.38 -0.21  21.66541       4.528660 
1 1 1 -29 2  13 o 149.992 1.8022 146.161 132.800 132.800 212.515  7.6359  238.668  7.6359  -0.55  0.59   0.01  0.12   -8.718048      3.604325 
1 1 1 -29 2  14 o 72.351  1.7724 61.544  83.600  83.600  52.783   3.6270  52.115   3.6270  0.01   0.05   0.18  -0.04  0.4617310      3.544868 
1 1 1 -29 2  15 o 31.365  3.6164 25.540  13.300  13.300  7.5881   3.0543  12.933   3.0543  0.71   0.17   -0.14 -0.07  -8.978209      7.232772 
1 1 1 -29 2  16 o 109.984 2.1066 107.391 150.600 150.600 130.955  6.5382  112.104  6.5382  -1.27  0.72   -0.22 0.37   8.569878       4.213106 
1 1 1 -29 2  17 o 44.041  2.8091 36.192  351.600 351.600 17.467   3.4839  21.667   3.4839  0.61   -0.09  -0.30 0.09   -4.767933      5.618172 
1 1 1 -29 2  18 o 76.210  2.8794 72.688  222.800 222.800 73.972   6.0610  44.765   6.0610  -1.60  -1.48  -0.02 -0.24  19.16220       5.758864 
1 1 1 -29 2  19 o 99.971  2.6376 96.633  99.400  99.400  93.778   7.4450  107.522  7.4450  -0.05  0.28   0.03  0.01   -6.874252      5.275247 
1 1 1 -29 2  20 o 103.418 6.2068 99.346  0.0000  0.0000  108.763  12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 2  21 f 55.252  12.244 49.143  0.0000  0.0000  33.836   13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 2  22 o 68.839  9.5671 62.343  0.0000  0.0000  49.538   13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 2  23 o 80.123  9.4408 77.656  0.0000  0.0000  67.196   15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 2  24 o 25.511  11.631 13.880  0.0000  0.0000  -6.3950  13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 2  25 o 36.165  14.908 32.267  0.0000  0.0000  8.3040   17.419  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 2  26 o 107.295 9.6298 104.578 0.0000  0.0000  122.365  20.665  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 2  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 2  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 2  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 2  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 2  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 3  1  o 68.410  1.9070 61.592  21.300  21.300  42.093   3.6748  51.924   3.6748  0.18   0.07   -0.01 -0.01  -7.185432      3.814074 
1 1 1 -29 3  2  o 71.960  1.6055 66.209  221.800 221.800 65.048   3.1975  40.136   3.1975  -4.08  -3.64  -0.14 -1.27  17.30954       3.211082 
1 1 1 -29 3  3  o 109.770 1.8600 106.979 213.900 213.900 121.840  5.7746  119.549  5.7746  -0.17  -0.11  -0.20 -0.49  1.043442       3.719968 
1 1 1 -29 3  4  o 69.491  1.9935 64.373  221.000 221.000 65.048   3.7702  34.170   3.7702  -4.15  -3.61  -0.12 -0.87  22.21681       3.986946 
1 1 1 -29 3  5  o 180.340 1.9754 175.758 25.300  25.300  312.593  10.070  339.366  10.070  0.60   0.28   -0.07 -0.09  -7.422958      3.950826 
1 1 1 -29 3  6  o 186.281 2.2312 181.476 22.500  22.500  369.003  11.740  327.340  11.740  1.37   0.57   -0.19 -0.19  11.18289       4.462487 
1 1 1 -29 3  7  o 153.208 1.8404 149.434 216.000 216.000 225.449  7.9699  245.015  7.9699  -0.85  -0.62  -0.12 -0.36  -6.385727      3.680789 
1 1 1 -29 3  8  o 53.620  2.0671 49.033  38.500  38.500  33.836   3.1021  24.196   3.1021  2.30   1.83   -0.35 -1.51  8.989376       4.134180 
1 1 1 -29 3  9  o 162.287 2.1439 157.979 25.200  25.200  297.894  9.7834  232.178  9.7834  3.10   1.46   -0.27 -0.33  20.24690       4.287755 
1 1 1 -29 3  10 o 75.598  1.6582 70.276  263.000 263.000 51.494   3.5316  63.282   3.5316  -0.15  -1.18  0.29  -0.07  -7.796394      3.316469 
1 1 1 -29 3  11 o 66.331  2.0112 59.989  96.500  96.500  42.093   3.7702  46.149   3.7702  -0.02  0.17   0.05  0.01   -3.057816      4.022361 
1 1 1 -29 3  12 o 136.700 2.0508 133.456 4.6000  4.6000  178.345  7.9222  196.528  7.9222  1.30   0.11   -0.55 -0.09  -6.650665      4.101559 
1 1 1 -29 3  13 o 81.447  1.7043 78.154  228.200 228.200 72.779   3.9134  60.419   3.9134  -0.84  -0.95  0.04  -0.37  7.588051       3.408578 
1 1 1 -29 3  14 o 73.971  2.1113 69.370  219.300 219.300 62.041   4.3906  48.154   4.3906  -1.03  -0.84  -0.06 -0.29  9.387283       4.222543 
1 1 1 -29 3  15 o 139.041 2.0272 135.506 211.900 211.900 199.534  7.9699  188.319  7.9699  -0.43  -0.27  -0.10 -0.21  4.033035       4.054449 
1 1 1 -29 3  16 o 42.187  3.2141 25.888  299.000 299.000 23.289   3.7225  13.267   3.7225  0.44   -0.79  0.06  0.10   11.87803       6.428203 
1 1 1 -29 3  17 o 224.553 2.8405 218.863 169.800 169.800 513.893  18.040  501.055  18.040  -0.11  0.02   -0.03 0.01   2.858536       5.680964 
1 1 1 -29 3  18 o 61.115  3.3762 55.678  334.700 334.700 44.240   5.7746  31.689   5.7746  0.65   -0.31  -0.07 0.08   10.26863       6.752433 
1 1 1 -29 3  19 o 49.360  4.4959 41.881  0.0000  0.0000  24.578   4.4383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 3  20 o 45.346  13.547 41.112  0.0000  0.0000  22.764   13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 3  21 o 43.178  13.622 38.535  0.0000  0.0000  20.521   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 3  22 o 64.391  9.7834 59.615  0.0000  0.0000  43.429   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 3  23 o 159.381 5.5994 155.344 0.0000  0.0000  258.569  17.849  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 3  24 o 65.135  14.064 62.149  0.0000  0.0000  48.965   17.801  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 3  25 o 131.100 8.0815 127.782 0.0000  0.0000  179.061  21.189  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 3  26 o 54.326  15.931 42.140  0.0000  0.0000  35.793   18.421  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 3  27 o 87.356  10.762 84.309  0.0000  0.0000  82.372   18.803  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 3  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 3  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 3  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 4  1  o 64.460  1.7090 58.681  207.300 207.300 46.245   3.1021  37.225   3.1021  -0.89  -0.46  -0.16 -0.22  6.996471       3.417944 
1 1 1 -29 4  2  o 73.234  1.7280 64.870  22.700  22.700  53.690   3.5793  53.737   3.5793  0.00   0.00   -0.05 -0.05  -0.3258514E-01 3.455993 
1 1 1 -29 4  3  o 227.606 2.5365 221.836 53.500  53.500  537.755  16.322  502.057  16.322  0.15   0.20   0.01  -0.02  7.841995       5.072921 
1 1 1 -29 4  4  f 199.054 2.1745 193.869 70.800  70.800  427.035  12.217  368.430  12.217  0.85   2.42   0.36  -0.28  14.72092       4.348929 
1 1 1 -29 4  5  o 78.367  1.8212 75.634  24.200  24.200  70.154   4.0088  53.451   4.0088  2.02   0.91   -0.39 -0.44  10.65722       3.642372 
1 1 1 -29 4  6  f 125.426 1.7618 122.079 241.100 241.100 136.252  6.2041  180.445  6.2041  -1.78  -3.23  0.31  -0.50  -17.61697      3.523661 
1 1 1 -29 4  7  o 36.671  2.7064 29.886  224.700 224.700 11.024   2.7680  16.226   2.7680  -0.70  -0.69  -0.00 -0.34  -7.092667      5.412877 
1 1 1 -29 4  8  o 155.932 2.0457 151.995 344.800 344.800 237.236  9.0199  250.265  9.0199  0.17   -0.05  -0.02 0.01   -4.177673      4.091337 
1 1 1 -29 4  9  o 58.069  1.9340 51.064  142.100 142.100 39.038   3.1498  28.921   3.1498  -0.60  0.47   -0.03 0.10   8.711586       3.868024 
1 1 1 -29 4  10 o 134.285 1.7325 130.523 233.400 233.400 204.927  6.5382  157.871  6.5382  -2.40  -3.23  0.20  -0.67  17.52096       3.464901 
1 1 1 -29 4  11 o 84.113  1.9790 78.581  47.200  47.200  61.803   4.6770  80.654   4.6770  1.43   1.55   0.04  -0.50  -11.20575      3.958014 
1 1 1 -29 4  12 o 110.352 1.7538 107.468 77.500  77.500  106.950  5.4405  138.066  5.4405  0.61   2.75   0.48  -0.23  -14.09857      3.507579 
1 1 1 -29 4  13 o 42.764  3.0338 31.041  75.100  75.100  15.319   3.6270  21.762   3.6270  0.27   1.00   0.32  -0.18  -7.532982      6.067672 
1 1 1 -29 4  14 o 112.359 2.0146 109.529 208.200 208.200 119.692  6.3950  133.723  6.3950  -0.39  -0.21  -0.04 -0.06  -6.243774      4.029231 
1 1 1 -29 4  15 o 58.655  2.0769 52.878  255.000 255.000 31.641   3.4361  37.511   3.4361  -0.05  -0.19  0.02  -0.01  -5.003906      4.153722 
1 1 1 -29 4  16 o 113.246 2.1614 110.622 70.700  70.700  133.150  6.9200  124.369  6.9200  0.26   0.75   0.50  -0.40  3.877045       4.322721 
1 1 1 -29 4  17 o 72.602  2.9436 67.729  80.400  80.400  63.425   5.9655  43.668   5.9655  0.35   2.09   0.44  -0.15  13.60693       5.887269 
1 1 1 -29 4  18 o 57.428  3.3192 49.713  62.600  62.600  40.804   5.2974  26.535   5.2974  0.45   0.88   0.07  -0.10  12.42382       6.638339 
1 1 1 -29 4  19 o 113.678 2.6428 110.832 234.400 234.400 126.469  8.4949  133.675  8.4949  -0.17  -0.24  0.04  -0.13  -3.169624      5.285560 
1 1 1 -29 4  20 o 34.795  12.651 30.231  0.0000  0.0000  11.406   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 4  21 o 30.588  12.543 12.578  0.0000  0.0000  4.7724   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 4  22 o 28.355  12.234 21.129  0.0000  0.0000  0.6204   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 4  23 o 130.777 7.3350 127.465 0.0000  0.0000  176.627  19.185  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 4  24 o 63.856  12.783 59.384  0.0000  0.0000  46.101   15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 4  25 o 76.789  10.628 74.332  0.0000  0.0000  63.521   16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 4  26 o 35.627  14.893 26.754  0.0000  0.0000  7.3018   17.753  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 4  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 4  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 4  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 4  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 5  1  o 57.236  2.6965 45.425  50.500  50.500  36.843   4.3429  29.159   4.3429  0.72   0.88   0.10  -0.50  6.712212       5.393085 
1 1 1 -29 5  2  o 175.357 2.0827 170.816 124.800 124.800 331.587  10.308  285.724  10.308  -1.03  1.48   0.10  0.26   13.07700       4.165428 
1 1 1 -29 5  3  o 54.303  2.1411 49.907  248.000 248.000 20.426   3.1498  40.375   3.1498  -1.19  -2.96  0.32  -0.31  -18.36777      4.282186 
1 1 1 -29 5  4  o 93.551  1.6540 87.007  137.900 137.900 100.650  4.3429  75.547   4.3429  -1.03  0.93   -0.01 0.14   13.41663       3.308010 
1 1 1 -29 5  5  o 153.424 2.0678 149.527 128.700 128.700 240.386  8.9721  231.557  8.9721  -0.09  0.11   0.01  0.04   2.877304       4.135645 
1 1 1 -29 5  6  o 49.043  1.9466 38.644  336.900 336.900 28.253   2.6725  20.283   2.6725  0.54   -0.23  -0.05 0.05   8.125420       3.893212 
1 1 1 -29 5  7  o 132.882 1.8793 129.636 237.400 237.400 178.154  7.0632  175.720  7.0632  -0.07  -0.10  0.10  -0.22  0.9158173      3.758592 
1 1 1 -29 5  8  o 116.104 1.7736 112.754 312.300 312.300 139.259  5.8223  130.907  5.8223  0.34   -0.37  0.02  0.26   3.596664       3.547252 
1 1 1 -29 5  9  o 22.089  5.8484 11.950  0.0000  0.0000  5.1065   2.6248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 5  10 o 162.511 2.2429 158.437 244.000 244.000 268.973  10.308  260.955  10.308  -0.09  -0.18  0.07  -0.08  2.466782       4.485714 
1 1 1 -29 5  11 o 51.076  1.8833 42.314  246.900 246.900 26.678   2.7203  25.628   2.7203  -0.04  -0.10  0.10  -0.10  1.027817       3.766574 
1 1 1 -29 5  12 o 71.756  2.0463 68.363  313.900 313.900 42.904   4.1043  61.182   4.1043  0.89   -0.92  0.01  0.15   -12.73650      4.092630 
1 1 1 -29 5  13 o 169.936 2.2864 165.662 75.400  75.400  306.484  10.977  273.745  10.977  0.30   1.17   0.21  -0.12  9.632660       4.572867 
1 1 1 -29 5  14 o 39.686  3.1932 36.160  253.900 253.900 7.3972   2.9589  28.014   2.9589  -0.96  -3.33  0.30  -0.19  -26.32573      6.386402 
1 1 1 -29 5  15 o 61.688  2.1672 58.320  75.700  75.700  41.663   3.7702  34.886   3.7702  0.25   0.96   0.43  -0.23  5.492794       4.334495 
1 1 1 -29 5  16 o 106.912 2.4956 104.255 203.200 203.200 109.622  7.5404  120.312  7.5404  -0.43  -0.18  -0.10 -0.10  -4.999550      4.991271 
1 1 1 -29 5  17 o 16.258  6.7347 3.9931  0.0000  0.0000  0.7636   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 5  18 o 127.019 2.5745 123.778 269.100 269.100 179.729  9.2107  145.797  9.2107  -0.03  -2.22  0.40  -0.01  13.35704       5.148902 
1 1 1 -29 5  19 o 89.942  2.5706 87.529  95.900  95.900  79.556   6.5382  83.326   6.5382  -0.03  0.26   0.23  0.05   -2.095909      5.141241 
1 1 1 -29 5  20 o 112.874 4.8834 109.894 0.0000  0.0000  128.903  11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 5  21 o 51.272  13.154 47.458  0.0000  0.0000  29.828   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 5  22 o 36.844  13.508 31.738  0.0000  0.0000  13.315   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 5  23 o 33.433  14.085 25.504  0.0000  0.0000  4.9156   16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 5  24 o 105.289 8.4308 102.603 0.0000  0.0000  116.208  17.753  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 5  25 o 51.258  16.107 46.789  0.0000  0.0000  31.641   18.374  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 5  26 o 128.075 9.3157 124.831 0.0000  0.0000  174.241  23.862  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 5  27 o 93.905  9.2750 91.234  0.0000  0.0000  94.207   17.419  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 5  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 5  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 6  1  o 67.563  1.9998 62.469  122.700 122.700 61.660   3.6748  32.214   3.6748  -2.22  3.45   0.21  0.46   21.79119       3.999635 
1 1 1 -29 6  2  o 69.681  1.9964 65.861  321.900 321.900 42.999   3.9134  54.692   3.9134  0.70   -0.55  -0.04 0.16   -8.389915      3.992851 
1 1 1 -29 6  3  o 132.190 1.7104 128.817 59.800  59.800  174.336  6.3950  175.768  6.3950  0.02   0.03   0.02  -0.04  -0.5415344     3.420822 
1 1 1 -29 6  4  o 61.221  2.0948 54.237  199.000 199.000 36.986   3.6270  38.179   3.6270  -0.02  -0.01  -0.00 -0.00  -0.9744225     4.189646 
1 1 1 -29 6  5  o 69.378  1.9374 64.545  117.500 117.500 41.329   3.7702  55.694   3.7702  -1.20  2.30   0.51  0.72   -10.35264      3.874865 
1 1 1 -29 6  6  o 100.362 1.7656 96.863  129.700 129.700 98.837   5.0110  103.036  5.0110  -0.11  0.14   0.02  0.10   -2.092278      3.531118 
1 1 1 -29 6  7  o 59.933  1.9444 54.595  123.800 123.800 34.218   3.2930  37.845   3.2930  -0.22  0.33   0.09  0.22   -3.025894      3.888836 
1 1 1 -29 6  8  o 36.447  4.1902 31.240  0.0000  0.0000  13.363   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 6  9  o 86.299  1.7792 81.540  299.000 299.000 74.306   4.3429  74.975   4.3429  0.03   -0.05  0.15  0.23   -0.3871078     3.558464 
1 1 1 -29 6  10 o 98.945  1.7571 95.060  154.500 154.500 101.318  4.9156  94.971   4.9156  -0.34  0.16   -0.12 0.15   3.207489       3.514278 
1 1 1 -29 6  11 o 208.633 2.3093 203.359 289.300 289.300 406.705  13.601  468.364  13.601  0.65   -1.85  0.21  0.17   -14.77705      4.618513 
1 1 1 -29 6  12 o 33.075  4.0518 21.002  51.000  51.000  17.372   3.5316  6.3473   3.5316  0.36   0.45   0.01  -0.03  16.91920       8.103633 
1 1 1 -29 6  13 o 59.825  1.7563 50.005  169.200 169.200 32.118   2.9589  39.850   2.9589  -0.40  0.08   -0.05 0.02   -6.461578      3.512622 
1 1 1 -29 6  14 o 37.278  5.5690 24.817  0.0000  0.0000  14.079   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 6  15 o 51.330  3.0046 46.113  301.900 301.900 29.493   4.3429  23.767   4.3429  0.22   -0.35  0.04  0.08   5.578461       6.009162 
1 1 1 -29 6  16 o 97.946  2.5433 95.492  135.700 135.700 86.476   7.0154  107.045  7.0154  -0.53  0.51   -0.00 0.07   -10.50024      5.086591 
1 1 1 -29 6  17 o 95.021  2.6636 91.855  209.700 209.700 91.582   7.1586  90.246   7.1586  -0.02  -0.01  -0.01 -0.02  0.7031479      5.327236 
1 1 1 -29 6  18 o 68.421  2.7867 63.866  70.200  70.200  47.056   5.3928  47.295   5.3928  0.00   0.01   0.08  -0.06  -0.1743774     5.573341 
1 1 1 -29 6  19 o 159.885 4.6564 155.838 0.0000  0.0000  258.426  14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 6  20 o 57.710  13.219 53.383  0.0000  0.0000  37.845   14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 6  21 o 38.964  13.958 31.161  0.0000  0.0000  15.653   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 6  22 o 45.474  13.385 40.671  0.0000  0.0000  23.623   12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 6  23 o 83.848  9.9036 81.614  0.0000  0.0000  75.022   16.608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 6  24 o 125.540 8.8005 122.360 0.0000  0.0000  165.841  22.096  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 6  25 o 92.924  8.8336 90.572  0.0000  0.0000  91.201   16.417  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 6  26 o 123.123 7.2484 120.005 0.0000  0.0000  157.919  17.849  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 6  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 6  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 7  1  o 59.599  1.6830 55.502  192.000 192.000 30.734   2.8157  40.804   2.8157  -1.04  -0.22  -0.19 -0.08  -8.447876      3.365944 
1 1 1 -29 7  2  o 24.267  3.5272 12.182  187.400 187.400 8.5903   2.3862  3.8179   2.3862  -0.37  -0.05  -0.03 -0.01  9.913399       7.054370 
1 1 1 -29 7  3  o 86.996  1.9247 81.856  338.900 338.900 82.038   4.7247  69.964   4.7247  0.96   -0.37  -0.23 0.21   6.939507       3.849418 
1 1 1 -29 7  4  o 76.124  1.7114 69.393  257.900 257.900 63.139   3.6748  53.212   3.6748  -0.10  -0.49  0.07  -0.03  6.519989       3.422821 
1 1 1 -29 7  5  o 81.115  1.5815 77.420  262.700 262.700 68.007   3.6270  63.855   3.6270  -0.01  -0.07  0.01  -0.00  2.559319       3.162986 
1 1 1 -29 7  6  o 92.155  1.9079 85.193  183.500 183.500 79.127   4.9633  91.392   4.9633  -0.30  -0.02  -0.03 -0.00  -6.654625      3.815824 
1 1 1 -29 7  7  o 126.467 1.7479 123.390 335.300 335.300 158.539  6.2519  162.071  6.2519  0.19   -0.09  -0.19 0.22   -1.396248      3.495714 
1 1 1 -29 7  8  o 115.488 1.8410 112.485 224.400 224.400 132.100  6.0132  135.346  6.0132  -0.07  -0.07  -0.00 -0.06  -1.405006      3.681959 
1 1 1 -29 7  9  o 96.955  1.7578 93.720  167.600 167.600 95.114   4.8201  93.348   4.8201  -0.09  0.02   -0.13 0.06   0.9106293      3.515526 
1 1 1 -29 7  10 o 167.916 2.0100 163.663 304.700 304.700 288.206  9.5448  277.611  9.5448  0.05   -0.08  0.00  0.01   3.154770       4.019918 
1 1 1 -29 7  11 o 98.784  1.7084 96.252  315.200 315.200 100.173  4.7724  95.496   4.7724  0.12   -0.12  -0.00 0.07   2.367279       3.416893 
1 1 1 -29 7  12 o 78.611  2.0474 73.036  139.100 139.100 55.742   4.5338  68.627   4.5338  -0.39  0.33   -0.01 0.05   -8.195763      4.094826 
1 1 1 -29 7  13 o 41.009  3.3379 31.656  5.4000  5.4000  20.378   3.8179  13.888   3.8179  0.66   0.06   -0.13 -0.03  7.913456       6.675846 
1 1 1 -29 7  14 o 86.716  2.6268 83.283  215.400 215.400 75.309   6.4428  76.024   6.4428  -0.02  -0.02  -0.02 -0.06  -0.4127655     5.253649 
1 1 1 -29 7  15 o 191.206 4.2805 186.365 0.0000  0.0000  368.859  16.369  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 7  16 o 55.230  3.3616 49.634  147.800 147.800 31.737   5.2496  29.971   5.2496  -0.05  0.03   -0.01 0.02   1.598576       6.723184 
1 1 1 -29 7  17 o 114.997 2.9509 112.184 186.900 186.900 138.686  9.5925  128.187  9.5925  -0.50  -0.06  -0.20 -0.05  4.565025       5.901850 
1 1 1 -29 7  18 o 96.284  4.2627 93.773  0.0000  0.0000  93.635   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 7  19 o 24.889  11.673 9.8473  0.0000  0.0000  -12.3605 14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 7  20 o 74.655  8.3424 71.650  0.0000  0.0000  58.128   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 7  21 o 131.758 6.0308 128.420 0.0000  0.0000  177.725  15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 7  22 o 69.031  9.4023 64.676  0.0000  0.0000  50.540   12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 7  23 o 113.311 6.8863 110.442 0.0000  0.0000  132.530  15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 7  24 o 171.449 5.9151 167.107 0.0000  0.0000  301.616  20.283  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 7  25 o 126.263 9.8651 123.066 0.0000  0.0000  171.759  24.912  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 7  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 7  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 8  1  o 94.451  1.8949 90.340  272.500 272.500 85.760   5.0588  93.253   5.0588  0.02   -0.46  0.19  0.02   -3.966431      3.789738 
1 1 1 -29 8  2  o 34.818  2.1391 9.7584  303.200 303.200 11.072   2.0999  13.315   2.0999  0.05   -0.07  0.00  0.01   -3.221039      4.278193 
1 1 1 -29 8  3  o 56.728  1.9930 50.118  246.500 246.500 32.786   3.1975  31.784   3.1975  -0.03  -0.06  0.06  -0.06  0.8833504      3.986051 
1 1 1 -29 8  4  o 70.278  2.0662 64.754  237.600 237.600 47.438   4.1043  51.733   4.1043  -0.05  -0.07  0.00  -0.01  -3.055824      4.132449 
1 1 1 -29 8  5  o 122.461 1.7476 119.124 95.800  95.800  131.098  6.0132  170.900  6.0132  -0.33  3.23   0.52  0.11   -16.25088      3.495153 
1 1 1 -29 8  6  o 65.108  1.7999 60.266  183.300 183.300 37.082   3.2930  48.297   3.2930  -0.35  -0.02  -0.02 -0.00  -8.612728      3.599886 
1 1 1 -29 8  7  o 125.397 2.0324 122.231 285.500 285.500 162.262  7.2063  153.385  7.2063  0.08   -0.28  0.09  0.05   3.539436       4.064839 
1 1 1 -29 8  8  o 35.662  2.8031 20.543  110.300 110.300 14.174   2.8157  11.502   2.8157  -0.01  0.03   0.00  0.00   3.747051       5.606183 
1 1 1 -29 8  9  o 103.331 1.7980 100.578 92.900  92.900  112.581  5.2496  101.700  5.2496  -0.03  0.65   0.17  0.02   5.265167       3.595900 
1 1 1 -29 8  10 o 66.358  1.9854 61.911  282.000 282.000 41.902   3.7225  46.531   3.7225  0.04   -0.17  0.03  0.01   -3.488091      3.970772 
1 1 1 -29 8  11 o 21.166  7.3555 12.720  0.0000  0.0000  4.1520   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 8  12 o 25.425  5.1540 11.198  0.0000  0.0000  6.7768   2.5294  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 8  13 o 60.179  2.2879 56.679  173.900 173.900 41.663   3.8657  31.498   3.8657  -0.05  0.01   -0.00 0.00   8.445801       4.575850 
1 1 1 -29 8  14 o 66.373  2.5963 63.018  190.700 190.700 46.960   4.8679  41.806   4.8679  -0.20  -0.04  -0.04 -0.01  3.882767       5.192660 
1 1 1 -29 8  15 o 60.770  4.2800 56.912  0.0000  0.0000  37.273   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 8  16 o 101.105 2.9868 98.600  221.700 221.700 115.922  8.4949  91.296   8.4949  -1.04  -0.93  -0.03 -0.22  12.17818       5.973542 
1 1 1 -29 8  17 f 48.298  5.5829 43.957  0.0000  0.0000  23.767   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 8  18 o 55.058  4.4640 51.609  0.0000  0.0000  30.687   4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 8  19 o 72.039  9.3078 68.228  0.0000  0.0000  54.787   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 8  20 o 62.013  12.930 57.066  0.0000  0.0000  44.049   15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 8  21 o 74.433  11.637 71.048  0.0000  0.0000  60.466   17.324  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 8  22 o 57.638  15.335 52.664  0.0000  0.0000  40.136   17.992  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 8  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 8  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 8  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 8  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 9  1  o 78.762  3.1101 75.051  143.700 143.700 59.082   6.9200  66.146   6.9200  -0.40  0.30   -0.07 0.21   -4.483879      6.220185 
1 1 1 -29 9  2  o 41.910  2.7379 36.531  249.800 249.800 17.944   3.2452  17.419   3.2452  -0.02  -0.05  0.08  -0.07  0.6263008      5.475860 
1 1 1 -29 9  3  o 127.484 1.7771 123.836 124.000 124.000 151.333  6.3950  175.052  6.3950  -1.41  2.09   0.30  0.76   -9.302658      3.554169 
1 1 1 -29 9  4  o 42.358  2.6367 30.455  267.200 267.200 19.662   3.1498  16.513   3.1498  -0.02  -0.41  0.18  -0.02  3.718056       5.273343 
1 1 1 -29 9  5  o 49.258  2.3300 45.628  288.900 288.900 25.055   3.2452  23.719   3.2452  0.01   -0.04  0.01  0.01   1.356415       4.659945 
1 1 1 -29 9  6  o 63.789  1.6407 58.824  235.900 235.900 39.372   2.9589  42.236   2.9589  -0.12  -0.18  0.04  -0.09  -2.244469      3.281486 
1 1 1 -29 9  7  o 61.741  2.3908 58.201  297.300 297.300 33.836   4.1520  43.095   4.1520  0.75   -1.45  0.37  0.53   -7.497803      4.781563 
1 1 1 -29 9  8  o 78.693  2.2737 76.283  85.200  85.200  64.237   5.0588  60.276   5.0588  0.03   0.39   0.31  -0.05  2.516815       4.547363 
1 1 1 -29 9  9  o 165.143 2.4114 160.908 304.700 304.700 271.073  11.263  277.563  11.263  0.20   -0.29  0.16  0.41   -1.965103      4.822780 
1 1 1 -29 9  10 o 94.546  2.0911 90.835  193.100 193.100 95.496   5.5837  84.233   5.5837  -0.45  -0.11  -0.07 -0.03  5.956314       4.182275 
1 1 1 -29 9  11 o 77.105  2.6698 73.385  249.700 249.700 60.132   5.8223  59.607   5.8223  -0.01  -0.02  0.04  -0.03  0.3404160      5.339527 
1 1 1 -29 9  12 o 47.142  3.0006 40.988  66.500  66.500  18.946   3.9611  26.201   3.9611  0.41   0.93   0.20  -0.22  -7.693840      6.001164 
1 1 1 -29 9  13 o 89.811  2.6871 87.438  291.600 291.600 83.135   6.8245  79.508   6.8245  0.09   -0.22  0.15  0.14   2.019264       5.374177 
1 1 1 -29 9  14 o 86.338  2.5430 82.768  121.900 121.900 71.395   6.2041  78.936   6.2041  -0.20  0.32   0.05  0.10   -4.366783      5.086044 
1 1 1 -29 9  15 o 54.651  4.3226 48.768  0.0000  0.0000  30.209   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 9  16 o 65.375  2.0265 61.663  199.000 199.000 37.463   3.7225  48.822   3.7225  -1.24  -0.43  -0.22 -0.17  -8.687119      4.053090 
1 1 1 -29 9  17 o 91.816  3.7684 89.491  0.0000  0.0000  85.092   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 9  18 o 78.267  9.8477 76.139  0.0000  0.0000  65.334   15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 9  19 o 38.072  15.321 22.278  0.0000  0.0000  11.740   17.897  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 9  20 o 46.845  15.778 37.565  0.0000  0.0000  25.819   17.515  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 9  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 9  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 9  23 f 68.970  11.417 61.128  0.0000  0.0000  52.496   15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 9  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 10 1  o 53.270  2.0529 49.427  324.700 324.700 33.932   3.0543  23.528   3.0543  0.55   -0.39  -0.02 0.05   9.765244       4.105844 
1 1 1 -29 10 2  o 73.777  2.2044 69.166  262.200 262.200 60.466   4.5815  49.204   4.5815  -0.04  -0.33  0.02  -0.01  7.633018       4.408742 
1 1 1 -29 10 3  o 63.411  1.9540 57.344  182.000 182.000 45.576   3.4839  35.459   3.4839  -0.82  -0.03  -0.12 -0.01  7.977749       3.908067 
1 1 1 -29 10 4  o 62.636  1.9142 59.710  282.200 282.200 37.559   3.3884  41.234   3.3884  0.12   -0.55  0.39  0.18   -2.933411      3.828352 
1 1 1 -29 10 5  o 72.605  2.2629 69.431  156.600 156.600 58.462   4.6292  47.772   4.6292  -0.86  0.37   -0.14 0.15   7.361893       4.525878 
1 1 1 -29 10 6  f 21.709  6.5171 13.661  0.0000  0.0000  4.8679   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 10 7  o 66.150  1.6325 63.469  159.600 159.600 44.336   3.0543  43.429   3.0543  -0.09  0.03   -0.15 0.13   0.6853790      3.265036 
1 1 1 -29 10 8  o 83.990  2.4400 81.538  224.600 224.600 78.267   5.7746  64.093   5.7746  -0.30  -0.29  -0.00 -0.03  8.437912       4.880041 
1 1 1 -29 10 9  o 66.782  2.5805 63.104  236.000 236.000 47.629   4.8679  42.331   4.8679  -0.11  -0.16  0.01  -0.03  3.966179       5.161049 
1 1 1 -29 10 10 o 54.415  3.0007 50.771  284.700 284.700 36.843   4.5338  23.719   4.5338  0.43   -1.66  0.30  0.17   12.05939       6.001328 
1 1 1 -29 10 11 o 76.886  2.3051 73.974  323.000 323.000 61.325   5.0110  57.698   5.0110  0.30   -0.22  -0.09 0.31   2.358719       4.610203 
1 1 1 -29 10 12 o 37.129  3.4705 32.593  0.0000  0.0000  13.888   2.5771  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 10 13 o 107.320 2.3433 104.024 348.900 348.900 119.215  7.1109  112.772  7.1109  0.50   -0.10  -0.36 0.15   3.001648       4.686556 
1 1 1 -29 10 14 o 56.246  3.0545 45.234  0.0000  0.0000  31.832   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 10 15 o 29.328  6.7987 22.841  0.0000  0.0000  9.2107   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 10 16 o 52.601  5.3530 46.946  0.0000  0.0000  28.205   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 10 17 o 40.822  6.7222 33.416  0.0000  0.0000  17.181   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 10 18 f 43.341  13.860 40.339  0.0000  0.0000  21.714   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 10 19 o 30.698  13.101 20.013  0.0000  0.0000  3.4361   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 10 20 o 27.902  12.644 16.006  0.0000  0.0000  -4.3429  15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 10 21 o 57.015  12.789 39.990  0.0000  0.0000  37.845   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 10 22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 11 1  o 95.872  1.9378 93.147  343.200 343.200 87.812   5.2496  96.975   5.2496  0.41   -0.12  -0.08 0.05   -4.778793      3.875509 
1 1 1 -29 11 2  o 61.342  2.2318 58.833  334.200 334.200 28.491   3.7702  48.535   3.7702  3.21   -1.55  -0.38 0.48   -16.33809      4.463573 
1 1 1 -29 11 3  o 45.886  2.2437 40.081  191.600 191.600 21.762   2.9112  20.617   2.9112  -0.11  -0.02  -0.09 -0.04  1.248058       4.487349 
1 1 1 -29 11 4  o 29.213  5.5904 20.128  0.0000  0.0000  8.9721   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 11 5  o 40.017  2.8678 15.787  217.200 217.200 16.560   3.2452  15.797   3.2452  -0.03  -0.02  -0.00 -0.02  0.9540634      5.735541 
1 1 1 -29 11 6  o 51.609  2.5176 45.686  156.200 156.200 26.487   3.6748  27.203   3.6748  -0.05  0.02   -0.06 0.07   -0.6935425     5.035200 
1 1 1 -29 11 7  o 51.557  2.0622 45.876  184.000 184.000 26.105   3.0066  27.346   3.0066  -0.08  -0.01  -0.05 -0.01  -1.203354      4.124435 
1 1 1 -29 11 8  o 57.839  2.6160 54.175  161.500 161.500 29.159   4.2474  38.657   4.2474  -1.24  0.42   -0.30 0.23   -8.209904      5.232074 
1 1 1 -29 11 9  o 80.338  2.5120 76.499  356.100 356.100 72.779   5.6792  57.794   5.6792  1.16   -0.08  -0.22 0.03   9.326447       5.023944 
1 1 1 -29 11 10 o 40.316  3.8472 33.917  0.0000  0.0000  16.417   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 11 11 o 94.271  2.6856 91.474  2.2000  2.2000  92.394   7.1586  87.144   7.1586  0.21   0.01   -0.09 -0.01  2.784348       5.371291 
1 1 1 -29 11 12 o 55.806  2.8358 51.892  357.300 357.300 22.001   4.2952  42.618   4.2952  1.53   -0.07  -0.11 0.01   -18.47182      5.671692 
1 1 1 -29 11 13 o 44.980  2.1783 40.180  135.100 135.100 21.524   2.7680  19.233   2.7680  -0.21  0.21   -0.00 0.18   2.546394       4.356616 
1 1 1 -29 11 14 o 78.368  2.6483 73.737  146.400 146.400 62.375   5.8701  61.660   5.8701  -0.06  0.04   -0.14 0.32   0.4567261      5.296568 
1 1 1 -29 11 15 o 14.462  6.8724 2.9800  0.0000  0.0000  -6.2996  5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 11 16 o 51.206  5.5920 47.720  0.0000  0.0000  26.869   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 11 17 o 17.451  7.9942 9.4365  0.0000  0.0000  -3.9134  6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 11 18 o 35.455  13.426 20.939  0.0000  0.0000  12.217   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 11 19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 11 20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 12 1  o 92.114  3.8598 89.559  0.0000  0.0000  85.712   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 12 2  o 105.549 2.4648 102.872 216.200 216.200 118.690  7.3495  106.138  7.3495  -0.39  -0.28  -0.03 -0.09  5.945808       4.929556 
1 1 1 -29 12 3  o 112.985 1.9424 110.135 244.700 244.700 133.007  6.2041  123.701  6.2041  -0.08  -0.17  0.02  -0.02  4.118317       3.884731 
1 1 1 -29 12 4  o 71.954  2.0964 64.432  12.900  12.900  57.889   4.2474  46.579   4.2474  1.18   0.27   -0.26 -0.13  7.859642       4.192792 
1 1 1 -29 12 5  o 63.583  2.5915 60.139  353.500 353.500 46.388   4.6292  35.554   4.6292  0.99   -0.11  -0.19 0.04   8.519142       5.183016 
1 1 1 -29 12 6  o 50.735  3.5745 47.037  0.0000  0.0000  25.962   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 12 7  o 72.004  2.2334 67.564  24.000  24.000  57.126   4.5338  47.485   4.5338  0.45   0.20   -0.05 -0.05  6.694267       4.466825 
1 1 1 -29 12 8  o 62.908  3.1863 60.186  0.0000  0.0000  39.850   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 12 9  o 107.976 2.6578 105.180 340.200 340.200 113.679  8.1131  121.887  8.1131  0.37   -0.13  -0.12 0.10   -3.801079      5.315506 
1 1 1 -29 12 10 o 48.708  4.0172 41.847  0.0000  0.0000  24.005   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 12 11 o 97.343  3.2848 94.530  0.0000  0.0000  95.544   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 12 12 o 87.275  2.2053 84.820  337.900 337.900 73.686   5.4405  79.890   5.4405  0.33   -0.14  -0.09 0.09   -3.554344      4.410690 
1 1 1 -29 12 13 o 34.444  4.1567 7.9489  0.0000  0.0000  12.026   2.8634  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 12 14 o 27.151  6.6380 16.990  0.0000  0.0000  7.9222   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 12 15 o 51.151  4.4784 46.803  0.0000  0.0000  26.582   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 12 16 o 69.102  4.4546 64.761  0.0000  0.0000  48.535   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 12 17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -29 13 1  o 79.326  3.3089 76.790  0.0000  0.0000  63.473   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 13 2  f 59.279  3.6228 54.506  0.0000  0.0000  35.507   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 13 3  o 26.479  8.3331 10.930  0.0000  0.0000  7.3972   4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 13 4  o 107.311 4.6252 104.594 0.0000  0.0000  117.115  9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 13 5  o 54.029  5.0348 50.216  0.0000  0.0000  29.780   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 13 6  o 21.920  8.4485 15.589  0.0000  0.0000  3.6270   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 13 7  f 61.491  5.0059 54.261  0.0000  0.0000  38.561   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 13 8  o 29.993  8.5637 23.491  0.0000  0.0000  9.7834   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 13 9  o 21.448  9.1457 6.6731  0.0000  0.0000  0.7159   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 13 10 o 48.930  5.3156 41.300  0.0000  0.0000  24.482   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 13 11 o 17.271  7.2998 10.734  0.0000  0.0000  0.5250   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 13 12 o 62.361  3.2142 57.081  0.0000  0.0000  39.229   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 14 1  o 25.662  7.4601 12.739  0.0000  0.0000  7.0632   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 14 2  o 64.709  4.5357 60.426  0.0000  0.0000  42.618   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 14 3  o 39.403  7.8481 30.321  0.0000  0.0000  16.847   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -29 14 4  o 43.673  7.0484 36.691  0.0000  0.0000  19.901   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 0  1  o 241.217 4.7921 241.217 0.0000  0.0000  583.761  23.098  583.761  23.098  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  2  o 138.611 3.6379 138.561 0.0000  0.0000  192.758  10.070  192.758  10.070  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  3  o 79.728  3.6680 78.962  0.0000  0.0000  64.046   5.8223  64.046   5.8223  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  4  o 9.3187  5.9973 2.4902  0.0000  0.0000  0.1909   2.4817  0.1909   2.4817  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  5  o 137.784 3.9036 137.784 0.0000  0.0000  190.562  10.738  190.562  10.738  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  6  o 44.956  3.9873 43.318  0.0000  0.0000  20.712   3.5316  20.712   3.5316  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  7  o 19.280  9.4583 3.8507  0.0000  0.0000  5.5360   4.2952  5.5360   4.2952  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  8  o 142.957 3.7950 142.957 0.0000  0.0000  205.070  10.833  205.070  10.833  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  9  o 46.682  4.3115 24.480  0.0000  0.0000  22.383   3.9611  22.383   3.9611  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  10 o 93.510  3.8160 93.506  0.0000  0.0000  88.003   7.1109  88.003   7.1109  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  11 o 86.259  3.3583 86.257  0.0000  0.0000  74.831   5.7746  74.831   5.7746  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  12 o 123.045 3.4580 123.045 0.0000  0.0000  151.954  8.4949  151.954  8.4949  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  13 o 56.987  4.7102 23.302  0.0000  0.0000  33.216   5.2974  33.216   5.2974  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  14 o 111.301 3.3081 111.131 0.0000  0.0000  124.369  7.3495  124.369  7.3495  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  15 o 20.450  10.761 0.9645  0.0000  0.0000  6.2041   5.7746  6.2041   5.7746  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  16 o 88.405  3.1397 88.292  0.0000  0.0000  78.554   5.5360  78.554   5.5360  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  17 o 99.839  3.1859 99.839  0.0000  0.0000  100.125  6.3473  100.125  6.3473  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  18 o 225.208 4.6134 225.208 0.0000  0.0000  509.455  20.760  509.455  20.760  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  19 o 98.555  5.0644 98.555  0.0000  0.0000  98.312   9.9266  98.312   9.9266  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  20 o 277.889 7.0772 277.889 0.0000  0.0000  780.670  39.277  780.670  39.277  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  21 o 197.506 6.2479 197.506 0.0000  0.0000  394.201  24.626  394.201  24.626  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  22 o 32.299  15.830 12.096  0.0000  0.0000  16.178   12.026  16.178   12.026  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  23 o 163.564 9.1637 163.564 0.0000  0.0000  274.891  29.780  274.891  29.780  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  24 o 123.731 10.402 123.731 0.0000  0.0000  160.210  25.389  160.210  25.389  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  25 o 53.326  21.434 53.220  0.0000  0.0000  42.522   22.144  42.522   22.144  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -28 0  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 0  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 0  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 0  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 0  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 0  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 0  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 0  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 1  1  f 117.505 1.5563 113.933 277.200 277.200 125.132  5.1542  151.906  5.1542  0.29   -2.29  0.51  0.13   -11.39239      3.112591 
1 1 1 -28 1  2  o 120.848 1.6934 116.038 136.000 136.000 171.854  5.7269  122.603  5.7269  -3.88  3.75   -0.03 0.92   20.37743       3.386896 
1 1 1 -28 1  3  o 240.792 2.5689 234.534 308.900 308.900 543.434  17.467  620.222  17.467  1.53   -1.90  0.08  0.39   -15.94495      5.137794 
1 1 1 -28 1  4  o 167.690 1.8216 163.551 147.600 147.600 287.728  8.6381  275.416  8.6381  -0.47  0.30   -0.13 0.28   3.671310       3.643106 
1 1 1 -28 1  5  o 193.769 2.3775 188.852 76.900  76.900  370.243  13.029  382.270  13.029  0.03   0.14   0.03  -0.02  -3.103302      4.754916 
1 1 1 -28 1  6  o 64.510  1.7549 59.521  139.400 139.400 33.407   3.1498  50.826   3.1498  -1.59  1.37   -0.05 0.32   -13.50116      3.509811 
1 1 1 -28 1  7  o 134.621 1.8049 131.580 298.900 298.900 183.117  6.8723  179.777  6.8723  0.15   -0.28  0.48  0.76   1.240768       3.609833 
1 1 1 -28 1  8  o 71.603  1.8544 66.990  116.900 116.900 43.763   3.7225  59.512   3.7225  -0.95  1.87   0.30  0.40   -10.99737      3.708772 
1 1 1 -28 1  9  o 129.213 1.6586 125.887 116.300 116.300 163.885  6.0610  170.423  6.0610  -0.24  0.49   0.37  0.49   -2.530022      3.317292 
1 1 1 -28 1  10 o 220.920 2.5611 215.253 198.900 198.900 514.704  15.988  464.642  15.988  -1.22  -0.42  -0.17 -0.13  11.33046       5.122240 
1 1 1 -28 1  11 o 104.934 1.6242 97.609  246.100 246.100 108.238  4.8201  112.247  4.8201  -0.04  -0.08  0.02  -0.02  -1.910156      3.248490 
1 1 1 -28 1  12 o 47.693  2.9138 42.779  129.400 129.400 29.589   3.8179  16.942   3.8179  -1.18  1.44   0.07  0.36   13.25855       5.827512 
1 1 1 -28 1  13 o 104.596 1.7651 100.243 93.800  93.800  120.885  5.2019  98.789   5.2019  -0.16  2.39   0.68  0.09   10.56267       3.530169 
1 1 1 -28 1  14 o 123.774 1.6379 119.571 248.000 248.000 144.652  5.7269  162.405  5.7269  -0.54  -1.34  0.38  -0.37  -7.171654      3.275824 
1 1 1 -28 1  15 o 133.198 1.9497 129.422 300.600 300.600 156.153  7.3018  200.775  7.3018  1.54   -2.60  0.22  0.40   -16.75027      3.899363 
1 1 1 -28 1  16 o 73.956  1.8746 66.648  358.200 358.200 70.345   3.8179  41.186   3.8179  2.45   -0.08  -0.21 0.01   19.71404       3.749274 
1 1 1 -28 1  17 o 91.341  1.6498 87.845  21.900  21.900  75.690   4.2474  91.821   4.2474  1.17   0.47   -0.19 -0.18  -8.829910      3.299646 
1 1 1 -28 1  18 o 78.290  2.0579 65.413  286.600 286.600 68.818   4.5338  54.501   4.5338  0.45   -1.52  0.36  0.24   9.143723       4.115883 
1 1 1 -28 1  19 o 185.330 2.8034 180.669 278.900 278.900 376.591  14.651  315.361  14.651  0.31   -2.00  0.26  0.08   16.51917       5.606725 
1 1 1 -28 1  20 o 161.691 2.7866 157.612 274.000 274.000 267.923  12.742  257.949  12.742  0.03   -0.36  0.25  0.04   3.084381       5.573234 
1 1 1 -28 1  21 o 201.890 3.1174 196.847 326.400 326.400 413.911  17.801  407.516  17.801  0.15   -0.10  -0.10 0.23   1.583786       6.234846 
1 1 1 -28 1  22 o 162.482 2.9285 158.361 186.400 186.400 266.825  13.458  265.012  13.458  -0.02  -0.00  -0.02 -0.00  0.5580597      5.856913 
1 1 1 -28 1  23 o 25.378  11.606 14.522  0.0000  0.0000  -7.6836  13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 1  24 o 144.944 5.4492 141.273 0.0000  0.0000  213.136  15.797  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 1  25 o 60.478  12.784 51.308  0.0000  0.0000  40.756   14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 1  26 o 117.678 8.0299 114.697 0.0000  0.0000  143.506  18.899  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 1  27 o 48.756  16.097 43.264  0.0000  0.0000  27.680   18.231  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 1  28 f 53.652  16.720 47.249  0.0000  0.0000  34.982   19.853  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 1  29 o 62.071  16.288 57.146  0.0000  0.0000  47.056   20.474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 1  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 1  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 1  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 1  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 2  1  o 51.047  1.9436 46.990  141.500 141.500 34.123   2.7203  19.137   2.7203  -2.10  1.67   -0.11 0.46   14.67801       3.887236 
1 1 1 -28 2  2  o 79.462  1.8028 74.686  7.0000  7.0000  53.021   4.0088  74.306   4.0088  1.35   0.17   -0.14 -0.03  -13.39308      3.605556 
1 1 1 -28 2  3  o 211.891 2.2379 206.430 113.300 113.300 442.307  13.410  457.340  13.410  -0.17  0.39   0.15  0.16   -3.547363      4.475710 
1 1 1 -28 2  4  o 81.289  1.6200 75.629  295.300 295.300 68.866   3.7225  63.473   3.7225  0.23   -0.49  0.22  0.27   3.317062       3.240082 
1 1 1 -28 2  5  o 159.490 2.0859 155.000 314.700 314.700 287.824  9.3539  223.730  9.3539  3.69   -3.73  0.01  1.00   20.09326       4.171883 
1 1 1 -28 2  6  o 215.515 2.1688 209.995 306.300 306.300 470.512  13.220  460.060  13.220  0.20   -0.27  0.09  0.27   2.424789       4.337556 
1 1 1 -28 2  7  o 131.796 1.9037 128.362 209.500 209.500 155.055  7.0632  193.903  7.0632  -1.42  -0.80  -0.09 -0.15  -14.73770      3.807322 
1 1 1 -28 2  8  o 55.133  2.2055 34.224  144.200 144.200 31.975   3.4361  28.969   3.4361  -0.10  0.07   -0.01 0.03   2.726719       4.411087 
1 1 1 -28 2  9  o 66.048  2.0876 58.098  289.600 289.600 37.273   3.8657  50.635   3.8657  0.75   -2.12  0.56  0.46   -10.11599      4.175176 
1 1 1 -28 2  10 o 220.200 2.2533 214.627 316.300 316.300 474.234  14.031  497.714  14.031  0.47   -0.45  -0.01 0.23   -5.331589      4.506598 
1 1 1 -28 2  11 o 128.429 1.7080 124.577 333.700 333.700 163.837  6.2041  166.462  6.2041  0.12   -0.06  -0.13 0.17   -1.021896      3.415970 
1 1 1 -28 2  12 f 120.835 2.0529 117.802 279.000 279.000 143.650  7.0154  148.947  7.0154  0.03   -0.16  0.07  0.02   -2.191994      4.105841 
1 1 1 -28 2  13 o 99.455  1.7179 94.951  81.700  81.700  91.058   4.8201  107.379  4.8201  0.16   1.12   0.24  -0.07  -8.205551      3.435792 
1 1 1 -28 2  14 o 115.623 1.6221 110.551 40.000  40.000  142.075  5.2974  125.896  5.2974  0.58   0.49   -0.03 -0.15  6.996223       3.244131 
1 1 1 -28 2  15 o 31.004  3.8322 26.058  296.200 296.200 20.283   3.3407  1.7181   3.3407  0.76   -1.54  0.06  0.07   27.89919       7.664422 
1 1 1 -28 2  16 o 50.245  2.2502 45.137  158.600 158.600 24.912   3.1975  25.723   3.1975  -0.05  0.02   -0.06 0.06   -0.8073616     4.500391 
1 1 1 -28 2  17 o 119.735 2.0435 115.425 330.600 330.600 145.702  6.9200  141.740  6.9200  0.08   -0.04  -0.02 0.03   1.654106       4.086966 
1 1 1 -28 2  18 o 117.437 1.8838 114.326 271.200 271.200 144.843  6.2519  131.766  6.2519  0.02   -0.94  0.40  0.02   5.567398       3.767505 
1 1 1 -28 2  19 o 23.792  7.9424 14.204  0.0000  0.0000  5.4883   4.4383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 2  20 o 100.098 2.9363 97.561  231.300 231.300 106.425  8.3040  95.400   8.3040  -0.31  -0.39  0.03  -0.15  5.506714       5.872695 
1 1 1 -28 2  21 o 121.166 2.8833 118.104 314.200 314.200 143.936  9.8789  151.715  9.8789  0.12   -0.13  0.00  0.06   -3.210075      5.766695 
1 1 1 -28 2  22 o 95.708  3.3870 92.846  303.300 303.300 77.408   9.0676  108.906  9.0676  1.04   -1.58  0.10  0.23   -16.45528      6.774080 
1 1 1 -28 2  23 o 56.384  12.478 45.194  0.0000  0.0000  35.173   13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 2  24 o 84.774  8.1629 81.527  0.0000  0.0000  74.259   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 2  25 o 118.754 7.1333 115.548 0.0000  0.0000  144.604  16.942  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 2  26 o 25.332  11.837 15.889  0.0000  0.0000  -11.3106 14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 2  27 o 99.407  9.8658 96.794  0.0000  0.0000  104.754  19.615  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 2  28 o 38.767  15.720 31.624  0.0000  0.0000  11.931   19.042  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 2  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 2  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 2  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 2  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 3  1  o 143.639 1.8679 139.914 184.000 184.000 203.877  7.5881  209.318  7.5881  -0.18  -0.01  -0.13 -0.02  -1.893814      3.735719 
1 1 1 -28 3  2  o 140.001 1.7838 135.903 271.100 271.100 198.914  7.0632  193.569  7.0632  0.00   -0.09  0.03  0.00   1.908951       3.567667 
1 1 1 -28 3  3  o 207.456 2.1560 202.150 1.8000  1.8000  443.786  12.647  418.636  12.647  0.50   0.02   -0.10 -0.01  6.061691       4.312038 
1 1 1 -28 3  4  o 181.286 2.0317 176.679 35.600  35.600  348.911  10.404  309.968  10.404  0.61   0.44   -0.02 -0.07  10.74074       4.063382 
1 1 1 -28 3  5  o 306.721 3.0366 298.954 260.300 260.300 939.544  26.344  948.612  26.344  -0.00  -0.02  0.00  -0.00  -1.478149      6.073269 
1 1 1 -28 3  6  o 172.164 2.1592 167.812 231.000 231.000 278.852  10.499  315.599  10.499  -0.96  -1.18  0.06  -0.30  -10.67221      4.318451 
1 1 1 -28 3  7  f 181.737 2.0341 177.166 184.300 184.300 341.943  10.452  319.895  10.452  -0.46  -0.03  -0.08 -0.01  6.066086       4.068232 
1 1 1 -28 3  8  o 34.952  3.2133 25.830  293.600 293.600 10.499   3.1498  14.174   3.1498  0.12   -0.29  0.05  0.05   -5.256790      6.426523 
1 1 1 -28 3  9  o 121.728 2.0447 118.028 43.000  43.000  134.486  7.0154  163.073  7.0154  0.92   0.86   -0.01 -0.17  -11.74210      4.089471 
1 1 1 -28 3  10 o 104.438 1.5698 99.942  181.900 181.900 116.638  4.6292  101.986  4.6292  -1.09  -0.04  -0.31 -0.02  7.014359       3.139577 
1 1 1 -28 3  11 o 182.776 2.1325 178.179 311.900 311.900 337.218  11.024  332.303  11.024  0.07   -0.08  0.01  0.08   1.344711       4.265051 
1 1 1 -28 3  12 o 172.353 2.0666 167.989 63.300  63.300  287.203  10.070  308.297  10.070  0.06   0.12   0.00  -0.01  -6.119415      4.133239 
1 1 1 -28 3  13 o 109.365 1.7280 104.578 194.700 194.700 119.310  5.3451  120.265  5.3451  -0.06  -0.02  -0.27 -0.15  -0.4363708     3.455917 
1 1 1 -28 3  14 o 68.372  2.0523 63.712  348.000 348.000 50.301   3.9611  43.524   3.9611  0.63   -0.13  -0.22 0.10   4.955826       4.104658 
1 1 1 -28 3  15 o 163.962 1.8118 159.785 284.500 284.500 261.432  8.3994  277.325  8.3994  0.07   -0.29  0.04  0.02   -4.846298      3.623554 
1 1 1 -28 3  16 o 37.536  3.1562 26.499  108.300 108.300 12.933   3.3407  15.463   3.3407  -0.07  0.20   0.07  0.05   -3.369297      6.312318 
1 1 1 -28 3  17 o 141.104 2.1329 137.413 357.100 357.100 172.141  8.4472  229.219  8.4472  3.37   -0.17  -0.41 0.04   -20.22545      4.265837 
1 1 1 -28 3  18 o 103.562 2.1256 100.107 217.400 217.400 118.260  6.2041  97.405   6.2041  -1.02  -0.78  -0.06 -0.23  10.06905       4.251142 
1 1 1 -28 3  19 o 84.594  2.4468 81.173  151.900 151.900 86.190   5.7746  58.844   5.7746  -0.66  0.35   -0.02 0.03   16.16304       4.893544 
1 1 1 -28 3  20 o 63.644  5.2865 58.100  0.0000  0.0000  40.947   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 3  21 o 59.392  5.3436 54.362  0.0000  0.0000  35.698   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 3  22 o 74.910  5.0648 70.108  0.0000  0.0000  56.744   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 3  23 o 69.242  11.303 65.501  0.0000  0.0000  50.874   15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 3  24 o 50.701  14.271 43.933  0.0000  0.0000  29.207   15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 3  25 o 97.814  7.4162 94.749  0.0000  0.0000  98.502   14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 3  26 o 86.568  11.191 81.653  0.0000  0.0000  80.654   19.376  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 3  27 o 93.234  10.033 89.738  0.0000  0.0000  92.442   18.708  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 3  28 o 30.010  14.051 25.385  0.0000  0.0000  -13.7445 21.046  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 3  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 3  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 3  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 3  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 4  1  o 135.395 1.6614 131.465 263.000 263.000 169.230  6.3473  198.389  6.3473  -0.28  -2.28  0.58  -0.14  -10.76828      3.322783 
1 1 1 -28 4  2  o 201.970 2.4498 196.842 97.900  97.900  427.990  13.983  390.240  13.983  -0.13  0.97   0.17  0.05   9.345383       4.899503 
1 1 1 -28 4  3  o 63.167  1.7941 58.187  330.100 330.100 43.238   3.1975  36.795   3.1975  0.41   -0.24  -0.06 0.10   5.099804       3.588157 
1 1 1 -28 4  4  o 317.339 3.1376 309.305 194.900 194.900 1033.04  28.157  989.320  28.157  -0.09  -0.02  -0.00 -0.00  6.887787       6.275210 
1 1 1 -28 4  5  o 102.167 1.8186 97.516  295.000 295.000 122.460  5.2019  88.003   5.2019  1.54   -3.30  0.41  0.49   16.86292       3.637296 
1 1 1 -28 4  6  o 209.096 2.6725 203.845 234.100 234.100 455.669  15.797  421.690  15.797  -0.34  -0.47  0.03  -0.08  8.125351       5.345033 
1 1 1 -28 4  7  o 67.616  1.9215 62.806  116.500 116.500 45.529   3.6748  46.054   3.6748  -0.00  0.01   0.00  0.00   -0.3881989     3.842997 
1 1 1 -28 4  8  o 81.820  1.7124 76.392  189.500 189.500 69.439   3.9611  64.666   3.9611  -0.22  -0.04  -0.07 -0.02  2.916397       3.424888 
1 1 1 -28 4  9  o 183.984 2.0290 179.382 107.300 107.300 357.501  10.547  321.231  10.547  -0.43  1.38   0.26  0.18   9.856949       4.057920 
1 1 1 -28 4  10 o 143.167 1.8508 139.536 71.800  71.800  210.893  7.4927  199.773  7.4927  0.03   0.10   0.01  -0.01  3.883469       3.701677 
1 1 1 -28 4  11 o 69.536  1.8928 56.429  130.800 130.800 49.156   3.7225  47.724   3.7225  -0.03  0.03   0.00  0.02   1.029472       3.785663 
1 1 1 -28 4  12 o 53.260  1.9009 45.643  195.400 195.400 28.157   2.8634  28.682   2.8634  -0.03  -0.01  -0.06 -0.04  -0.4928284     3.801763 
1 1 1 -28 4  13 o 49.000  2.5835 42.821  66.000  66.000  23.385   3.5793  24.817   3.5793  0.06   0.13   0.11  -0.13  -1.460957      5.166982 
1 1 1 -28 4  14 o 178.033 2.0203 173.518 241.500 241.500 303.143  10.165  332.541  10.165  -0.14  -0.26  0.01  -0.02  -8.256363      4.040664 
1 1 1 -28 4  15 o 100.563 1.8492 96.656  37.600  37.600  94.160   5.2496  108.763  5.2496  0.59   0.46   -0.04 -0.14  -7.260872      3.698489 
1 1 1 -28 4  16 o 262.592 2.6410 255.942 177.200 177.200 697.821  19.615  687.274  19.615  -0.02  0.00   -0.00 0.00   2.008270       5.281927 
1 1 1 -28 4  17 o 135.190 1.9846 131.781 72.400  72.400  185.313  7.5881  181.208  7.5881  0.02   0.07   0.03  -0.02  1.517960       3.969121 
1 1 1 -28 4  18 o 86.845  2.1239 84.045  133.200 133.200 69.200   5.2019  82.419   5.2019  -0.40  0.42   0.01  0.09   -7.611015      4.247718 
1 1 1 -28 4  19 o 51.682  5.4020 44.925  0.0000  0.0000  27.012   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 4  20 o 133.952 2.6487 130.540 359.700 359.700 191.230  10.022  170.041  10.022  0.34   -0.00  -0.03 0.00   7.909332       5.297351 
1 1 1 -28 4  21 o 110.425 2.9037 107.611 35.900  35.900  125.467  9.0676  120.217  9.0676  0.13   0.10   -0.02 -0.07  2.377022       5.807436 
1 1 1 -28 4  22 o 50.522  8.0765 46.139  0.0000  0.0000  26.296   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 4  23 o 92.743  7.7960 89.031  0.0000  0.0000  88.624   14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 4  24 o 108.673 6.8069 105.921 0.0000  0.0000  120.885  14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 4  25 o 64.354  14.734 58.979  0.0000  0.0000  48.201   18.565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 4  26 o 49.141  15.445 45.743  0.0000  0.0000  28.253   16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 4  27 o 37.118  15.665 29.884  0.0000  0.0000  7.5881   19.949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 4  28 o 71.831  13.986 66.350  0.0000  0.0000  59.703   19.376  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 4  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 4  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 4  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 5  1  o 35.882  3.2921 31.220  357.000 357.000 19.519   3.0066  7.9699   3.0066  1.76   -0.09  -0.24 0.03   16.48499       6.584164 
1 1 1 -28 5  2  o 90.658  1.6820 87.844  81.800  81.800  73.877   4.2952  91.153   4.2952  0.23   1.62   0.37  -0.11  -9.528221      3.364038 
1 1 1 -28 5  3  o 260.589 2.7203 253.939 295.300 295.300 700.112  20.044  662.649  20.044  0.36   -0.75  0.15  0.18   7.188232       5.440520 
1 1 1 -28 5  4  o 117.463 1.7529 113.968 98.800  98.800  134.582  5.8223  141.788  5.8223  -0.05  0.36   0.18  0.06   -3.067497      3.505844 
1 1 1 -28 5  5  o 103.943 1.5105 100.760 12.900  12.900  104.086  4.4383  112.295  4.4383  0.35   0.08   -0.09 -0.05  -3.948563      3.020955 
1 1 1 -28 5  6  o 86.329  1.8824 82.472  53.000  53.000  81.751   4.5815  67.864   4.5815  0.63   0.83   0.06  -0.22  8.043480       3.764883 
1 1 1 -28 5  7  o 56.903  2.0325 49.944  150.800 150.800 40.900   3.1975  24.960   3.1975  -2.19  1.22   -0.24 0.39   14.00606       4.064917 
1 1 1 -28 5  8  o 145.474 1.8713 141.733 275.100 275.100 196.432  7.6836  228.121  7.6836  0.14   -1.55  0.28  0.05   -10.89154      3.742618 
1 1 1 -28 5  9  o 114.490 2.1079 110.671 182.000 182.000 134.296  6.8245  128.473  6.8245  -0.31  -0.01  -0.21 -0.01  2.542725       4.215717 
1 1 1 -28 5  10 o 65.833  1.9290 60.801  185.000 185.000 47.724   3.5793  39.325   3.5793  -0.71  -0.06  -0.17 -0.03  6.379341       3.858063 
1 1 1 -28 5  11 o 61.493  2.0534 49.966  292.800 292.800 44.717   3.5316  31.641   3.5316  0.44   -1.04  0.12  0.12   10.63251       4.106833 
1 1 1 -28 5  12 o 90.942  1.8389 86.836  85.300  85.300  78.363   4.7247  87.478   4.7247  0.03   0.40   0.09  -0.01  -5.011604      3.677800 
1 1 1 -28 5  13 o 102.883 1.5912 98.510  170.400 170.400 103.323  4.6292  108.715  4.6292  -0.52  0.09   -0.49 0.17   -2.620842      3.182405 
1 1 1 -28 5  14 o 129.479 1.8135 126.194 170.000 170.000 158.730  6.6336  177.486  6.6336  -1.06  0.19   -0.28 0.10   -7.242714      3.627007 
1 1 1 -28 5  15 o 142.818 2.2690 139.255 212.200 212.200 198.962  9.1630  210.415  9.1630  -0.39  -0.24  -0.09 -0.18  -4.009933      4.538051 
1 1 1 -28 5  16 o 186.054 2.4723 181.366 184.500 184.500 321.374  12.981  374.920  12.981  -0.90  -0.07  -0.06 -0.01  -14.39003      4.944557 
1 1 1 -28 5  17 o 67.714  2.2451 60.910  306.500 306.500 43.572   4.2952  48.535   4.2952  0.18   -0.24  0.03  0.10   -3.664925      4.490205 
1 1 1 -28 5  18 o 209.673 2.4947 204.405 354.800 354.800 438.298  14.794  445.266  14.794  0.15   -0.01  -0.14 0.03   -1.661575      4.989441 
1 1 1 -28 5  19 o 62.337  3.3661 58.339  327.600 327.600 35.889   5.9178  42.713   5.9178  0.25   -0.16  -0.03 0.06   -5.473938      6.732192 
1 1 1 -28 5  20 o 93.413  3.3643 90.105  172.700 172.700 93.444   8.8767  82.944   8.8767  -0.63  0.08   -0.24 0.06   5.619835       6.728503 
1 1 1 -28 5  21 o 49.789  5.2240 42.845  0.0000  0.0000  25.103   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 5  22 o 157.792 4.4158 153.796 0.0000  0.0000  251.410  13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 5  23 o 64.885  10.150 60.021  0.0000  0.0000  44.288   13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 5  24 o 127.007 7.3085 123.792 0.0000  0.0000  166.366  18.565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 5  25 o 68.004  15.100 64.311  0.0000  0.0000  54.262   19.996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 5  26 o 90.385  9.1609 87.982  0.0000  0.0000  86.237   16.560  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 5  27 o 42.464  16.464 39.242  0.0000  0.0000  17.944   19.996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 5  28 o 167.425 8.0954 163.184 0.0000  0.0000  293.360  27.107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 5  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 5  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 5  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 6  1  o 157.712 1.7761 153.727 349.500 349.500 251.983  7.9222  246.256  7.9222  0.07   -0.01  -0.02 0.01   1.815613       3.552126 
1 1 1 -28 6  2  o 85.551  1.6777 81.318  327.600 327.600 70.011   4.0565  76.645   4.0565  0.26   -0.17  -0.04 0.08   -3.876999      3.355436 
1 1 1 -28 6  3  o 118.466 1.6249 114.463 55.100  55.100  134.248  5.4405  146.942  5.4405  0.35   0.51   0.06  -0.16  -5.357903      3.249872 
1 1 1 -28 6  4  o 63.724  1.7563 52.542  137.500 137.500 45.481   3.1498  36.127   3.1498  -1.07  0.98   -0.05 0.52   7.339352       3.512544 
1 1 1 -28 6  5  o 126.256 2.1399 122.968 226.100 226.100 166.987  7.6359  152.717  7.6359  -0.46  -0.48  0.01  -0.21  5.651024       4.279735 
1 1 1 -28 6  6  o 158.955 1.8472 155.068 149.900 149.900 257.662  8.3040  248.595  8.3040  -0.40  0.23   -0.18 0.32   2.852249       3.694457 
1 1 1 -28 6  7  o 131.200 2.3664 127.146 350.000 350.000 171.759  8.7812  173.525  8.7812  0.04   -0.01  -0.05 0.02   -0.6729279     4.732706 
1 1 1 -28 6  8  o 117.294 1.7456 114.224 241.000 241.000 150.092  5.7746  126.039  5.7746  -0.25  -0.45  0.02  -0.03  10.25323       3.491207 
1 1 1 -28 6  9  o 91.146  1.6846 86.859  37.800  37.800  83.899   4.3429  82.515   4.3429  0.05   0.04   -0.02 -0.10  0.7592239      3.369269 
1 1 1 -28 6  10 o 246.189 2.4227 239.799 149.200 149.200 571.925  16.847  645.325  16.847  -2.40  1.43   -0.27 0.50   -14.90723      4.845368 
1 1 1 -28 6  11 o 74.755  1.8738 65.943  357.000 357.000 57.317   3.9611  54.692   3.9611  0.32   -0.02  -0.45 0.05   1.755608       3.747564 
1 1 1 -28 6  12 o 33.014  3.1136 15.010  172.600 172.600 8.8767   2.8634  13.267   2.8634  -1.06  0.14   -0.50 0.13   -6.649540      6.227134 
1 1 1 -28 6  13 o 109.058 1.9030 105.801 175.200 175.200 118.403  5.8701  120.026  5.8701  -0.04  0.00   -0.04 0.01   -0.7439270     3.806096 
1 1 1 -28 6  14 o 92.369  2.0140 89.285  276.900 276.900 79.031   5.2496  92.346   5.2496  0.08   -0.68  0.12  0.03   -7.207497      4.027910 
1 1 1 -28 6  15 o 181.402 2.2406 176.620 338.800 338.800 298.371  11.454  363.753  11.454  3.12   -1.21  -0.39 0.36   -18.02133      4.481265 
1 1 1 -28 6  16 o 148.299 2.0821 144.738 166.600 166.600 220.867  8.7335  220.438  8.7335  -0.03  0.01   -0.56 0.28   0.1448059      4.164235 
1 1 1 -28 6  17 o 117.743 2.3090 114.602 165.400 165.400 145.558  7.6836  133.055  7.6836  -0.91  0.24   -0.43 0.24   5.309753       4.617905 
1 1 1 -28 6  18 o 48.140  4.6098 38.142  0.0000  0.0000  23.385   4.4383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 6  19 o 53.458  5.2225 48.442  0.0000  0.0000  28.921   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 6  20 o 27.884  8.0333 15.609  0.0000  0.0000  8.2085   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 6  21 o 104.006 2.5078 101.306 327.500 327.500 127.471  7.3018  91.678   7.3018  2.57   -1.64  -0.19 0.41   17.20722       5.015552 
1 1 1 -28 6  22 o 122.822 4.8959 119.711 0.0000  0.0000  152.717  12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 6  23 o 130.162 7.0214 126.865 0.0000  0.0000  174.384  18.278  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 6  24 o 82.461  10.070 78.757  0.0000  0.0000  72.254   16.608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 6  25 o 108.265 9.1247 105.477 0.0000  0.0000  123.701  19.758  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 6  26 o 83.780  10.795 78.945  0.0000  0.0000  75.738   18.087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 6  27 o 117.185 9.0818 114.217 0.0000  0.0000  145.320  21.285  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 6  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 6  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 6  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 7  1  o 93.250  1.6829 88.331  9.7000  9.7000  85.760   4.4383  88.433   4.4383  0.09   0.02   -0.05 -0.02  -1.432999      3.365837 
1 1 1 -28 7  2  o 196.298 2.0459 191.819 195.500 195.500 391.672  11.358  380.790  11.358  -0.79  -0.22  -1.10 -0.66  2.771576       4.091819 
1 1 1 -28 7  3  o 59.480  1.9873 54.669  210.800 210.800 46.101   3.2452  26.201   3.2452  -1.92  -1.15  -0.12 -0.22  16.72902       3.974527 
1 1 1 -28 7  4  o 56.986  2.1116 51.902  225.300 225.300 40.184   3.3407  25.723   3.3407  -1.02  -1.03  0.00  -0.19  12.68768       4.223214 
1 1 1 -28 7  5  o 90.115  1.7616 82.365  326.600 326.600 77.504   4.4861  85.283   4.4861  0.08   -0.05  -0.00 0.01   -4.316177      3.523125 
1 1 1 -28 7  6  o 175.302 2.2016 170.628 186.700 186.700 280.427  10.881  337.171  10.881  -3.79  -0.44  -0.82 -0.19  -16.18460      4.403100 
1 1 1 -28 7  7  o 92.049  1.5792 89.045  35.200  35.200  90.723   4.1043  79.174   4.1043  0.75   0.53   -0.09 -0.26  6.273438       3.158350 
1 1 1 -28 7  8  o 85.380  1.7413 81.467  190.600 190.600 68.818   4.1997  77.361   4.1997  -1.50  -0.28  -1.16 -0.45  -5.002716      3.482651 
1 1 1 -28 7  9  o 287.548 2.8776 280.259 187.400 187.400 792.697  23.385  870.249  23.385  -1.00  -0.13  -0.10 -0.03  -13.48499      5.755277 
1 1 1 -28 7  10 o 82.072  1.6663 77.056  196.300 196.300 64.762   3.8657  70.250   3.8657  -0.02  -0.01  -0.00 -0.00  -3.343582      3.332604 
1 1 1 -28 7  11 o 60.650  2.2376 54.760  218.100 218.100 45.386   3.7702  29.303   3.7702  -0.38  -0.30  -0.00 -0.02  13.25888       4.475260 
1 1 1 -28 7  12 o 113.334 2.2229 109.821 355.100 355.100 119.549  7.1109  138.591  7.1109  1.67   -0.14  -0.60 0.10   -8.400772      4.445731 
1 1 1 -28 7  13 o 124.602 2.2255 121.424 354.800 354.800 144.413  7.8267  167.655  7.8267  1.17   -0.11  -0.24 0.04   -9.326355      4.450970 
1 1 1 -28 7  14 o 32.120  4.6803 25.769  0.0000  0.0000  10.404   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 7  15 o 59.392  2.8994 56.280  14.100  14.100  27.775   4.7724  44.193   4.7724  1.19   0.30   -0.13 -0.07  -13.82099      5.798766 
1 1 1 -28 7  16 o 62.923  3.1108 58.973  83.700  83.700  39.325   5.5360  40.518   5.5360  0.00   0.04   0.04  -0.01  -0.9480629     6.221691 
1 1 1 -28 7  17 o 101.163 2.6036 97.550  115.300 115.300 98.789   7.4450  107.188  7.4450  -0.18  0.37   0.09  0.11   -4.151421      5.207120 
1 1 1 -28 7  18 o 31.156  5.8073 26.952  0.0000  0.0000  10.165   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 7  19 o 70.085  2.1252 66.344  359.600 359.600 53.928   4.1997  44.956   4.1997  1.43   -0.01  -0.62 0.01   6.400879       4.250485 
1 1 1 -28 7  20 o 34.957  6.7248 29.067  0.0000  0.0000  12.885   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 7  21 o 71.036  6.0801 67.929  0.0000  0.0000  51.494   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 7  22 o 25.539  9.0960 16.785  0.0000  0.0000  6.0610   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 7  23 o 36.847  14.119 29.474  0.0000  0.0000  12.313   14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 7  24 o 94.190  8.6642 91.804  0.0000  0.0000  93.253   16.322  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 7  25 o 45.929  15.909 41.678  0.0000  0.0000  24.244   17.849  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 7  26 o 136.495 7.7270 133.040 0.0000  0.0000  194.333  21.094  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 7  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 7  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 7  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 8  1  o 21.589  3.8496 14.622  208.300 208.300 6.1087   2.3862  3.6748   2.3862  -0.34  -0.18  -0.08 -0.12  5.146873       7.699237 
1 1 1 -28 8  2  o 54.116  1.8846 38.679  62.600  62.600  33.598   2.8634  25.389   2.8634  0.08   0.15   0.00  -0.01  7.584267       3.769233 
1 1 1 -28 8  3  o 58.937  1.8895 52.606  319.300 319.300 34.982   3.1498  34.648   3.1498  0.03   -0.02  -0.03 0.22   0.2834129      3.779047 
1 1 1 -28 8  4  o 193.139 2.2345 188.294 217.900 217.900 341.513  12.170  408.423  12.170  -3.58  -2.78  -0.26 -1.01  -17.32150      4.468930 
1 1 1 -28 8  5  o 153.117 1.9066 149.433 175.100 175.100 231.748  8.2563  238.286  8.2563  -0.43  0.04   -0.55 0.09   -2.135040      3.813100 
1 1 1 -28 8  6  f 151.256 2.0682 147.361 45.900  45.900  247.115  8.8290  212.420  8.8290  1.62   1.68   0.02  -0.60  11.46910       4.136359 
1 1 1 -28 8  7  o 27.585  7.4408 19.384  0.0000  0.0000  8.0176   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 8  8  o 94.898  1.5883 91.386  188.300 188.300 99.362   4.2474  81.513   4.2474  -1.25  -0.18  -0.22 -0.07  9.404175       3.176541 
1 1 1 -28 8  9  o 140.274 1.7981 136.491 343.900 343.900 179.347  7.1109  215.952  7.1109  2.59   -0.75  -0.49 0.31   -13.04749      3.596183 
1 1 1 -28 8  10 o 91.815  2.1927 88.127  38.300  38.300  66.432   5.5837  104.945  5.5837  3.67   2.90   -0.17 -0.73  -20.97332      4.385425 
1 1 1 -28 8  11 o 163.068 2.1322 158.878 201.200 201.200 274.366  9.8312  259.428  9.8312  -0.50  -0.19  -0.15 -0.14  4.580200       4.264314 
1 1 1 -28 8  12 o 55.539  2.2234 47.673  252.200 252.200 33.550   3.4839  28.491   3.4839  -0.15  -0.46  0.14  -0.10  4.554211       4.446730 
1 1 1 -28 8  13 o 134.542 2.0488 131.103 305.500 305.500 196.003  7.7790  167.846  7.7790  0.44   -0.62  0.03  0.07   10.46411       4.097682 
1 1 1 -28 8  14 f 68.945  2.4764 62.877  193.300 193.300 44.479   4.8201  51.208   4.8201  -0.34  -0.08  -0.06 -0.03  -4.880066      4.952895 
1 1 1 -28 8  15 o 81.760  2.2056 78.864  25.500  25.500  82.419   5.0110  53.403   5.0110  1.85   0.88   -0.11 -0.13  17.74474       4.411205 
1 1 1 -28 8  16 o 71.587  2.3437 68.707  37.100  37.100  57.221   4.7247  46.101   4.7247  0.65   0.49   -0.04 -0.14  7.766525       4.687476 
1 1 1 -28 8  17 o 46.737  2.9600 41.660  232.500 232.500 16.799   3.8179  27.966   3.8179  -0.91  -1.18  0.07  -0.25  -11.94710      5.920025 
1 1 1 -28 8  18 o 63.712  3.0449 57.111  10.900  10.900  47.295   5.4405  35.077   5.4405  0.55   0.11   -0.05 -0.02  9.588024       6.089774 
1 1 1 -28 8  19 o 39.242  5.5335 32.945  0.0000  0.0000  15.653   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 8  20 o 62.787  2.8220 59.366  194.800 194.800 40.470   5.0110  39.134   5.0110  -0.01  -0.00  -0.00 -0.00  1.064137       5.644023 
1 1 1 -28 8  21 o 22.041  8.7905 15.163  0.0000  0.0000  2.9112   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 8  22 o 71.356  10.367 66.651  0.0000  0.0000  54.501   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 8  23 o 19.398  9.5418 9.7529  0.0000  0.0000  -23.7189 12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 8  24 o 53.004  16.493 45.970  0.0000  0.0000  34.266   19.328  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 8  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 8  26 o 38.432  14.602 32.847  0.0000  0.0000  14.985   15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 8  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 8  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 9  1  o 50.163  3.3567 40.442  194.100 194.100 17.085   4.5338  35.268   4.5338  -2.11  -0.53  -0.27 -0.15  -18.12366      6.713383 
1 1 1 -28 9  2  o 114.769 1.6177 110.497 99.100  99.100  135.918  5.2496  128.091  5.2496  -0.05  0.34   0.13  0.04   3.409790       3.235458 
1 1 1 -28 9  3  o 87.480  1.7037 84.547  31.700  31.700  84.519   4.1997  69.248   4.1997  0.97   0.60   -0.10 -0.20  8.728676       3.407362 
1 1 1 -28 9  4  o 50.006  2.3440 46.498  121.700 121.700 28.587   3.2930  21.858   3.2930  -0.14  0.23   0.01  0.02   6.728241       4.688098 
1 1 1 -28 9  5  o 152.225 1.8309 148.311 146.100 146.100 244.968  7.8745  220.008  7.8745  -0.79  0.53   -0.07 0.17   8.198303       3.661785 
1 1 1 -28 9  6  o 131.004 1.7778 127.518 229.200 229.200 176.150  6.5859  167.989  6.5859  -0.07  -0.08  0.00  -0.02  3.114716       3.555571 
1 1 1 -28 9  7  o 203.284 2.4119 198.024 2.5000  2.5000  385.324  13.840  446.125  13.840  2.38   0.11   -0.41 -0.04  -14.95453      4.823898 
1 1 1 -28 9  8  o 84.896  1.9020 82.032  258.300 258.300 88.862   4.4861  57.412   4.4861  -0.46  -2.21  0.19  -0.08  18.52285       3.803941 
1 1 1 -28 9  9  o 33.130  3.0601 26.240  238.700 238.700 11.740   2.8634  10.404   2.8634  -0.09  -0.14  0.06  -0.12  2.016743       6.120141 
1 1 1 -28 9  10 o 66.710  2.4141 63.499  268.000 268.000 57.173   4.4383  33.789   4.4383  -0.07  -1.96  0.17  -0.01  17.52718       4.828249 
1 1 1 -28 9  11 o 86.148  2.1488 83.899  163.200 163.200 65.048   5.2019  84.615   5.2019  -1.37  0.41   -0.17 0.11   -11.35651      4.297686 
1 1 1 -28 9  12 o 69.907  2.2970 63.545  53.600  53.600  52.496   4.5338  45.815   4.5338  0.26   0.35   0.03  -0.10  4.778732       4.593928 
1 1 1 -28 9  13 o 97.929  1.9964 95.349  43.500  43.500  110.338  5.4883  83.135   5.4883  1.93   1.83   -0.02 -0.44  13.88897       3.992883 
1 1 1 -28 9  14 o 119.223 2.2500 116.399 65.000  65.000  161.689  7.5404  125.180  7.5404  1.26   2.71   0.32  -0.38  15.31118       4.499946 
1 1 1 -28 9  15 o 36.349  4.7922 31.190  0.0000  0.0000  13.363   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 9  16 o 66.144  2.2703 58.994  45.700  45.700  44.002   4.2474  43.954   4.2474  0.00   0.00   0.00  -0.02  0.3607178E-01  4.540678 
1 1 1 -28 9  17 o 122.125 2.6797 119.082 235.900 235.900 181.972  9.1153  121.696  9.1153  -1.75  -2.58  0.09  -0.22  24.67785       5.359373 
1 1 1 -28 9  18 o 72.700  2.3510 69.785  237.700 237.700 57.985   4.8201  48.631   4.8201  -0.42  -0.67  0.09  -0.19  6.433266       4.702051 
1 1 1 -28 9  19 o 52.072  4.0784 48.949  0.0000  0.0000  27.394   4.2474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 9  20 o 53.541  4.3231 49.643  0.0000  0.0000  29.016   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 9  21 o 55.868  5.1681 52.229  0.0000  0.0000  31.784   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 9  22 o 80.817  8.5920 76.237  0.0000  0.0000  68.579   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 9  23 o 48.765  13.685 44.770  0.0000  0.0000  27.966   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 9  24 o 54.544  15.416 49.262  0.0000  0.0000  36.652   17.562  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 9  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 9  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 10 1  o 119.326 1.9302 116.164 145.700 145.700 168.370  6.4428  119.406  6.4428  -3.22  2.19   -0.15 0.39   20.51727       3.860485 
1 1 1 -28 10 2  o 71.016  1.8891 67.035  136.400 136.400 57.412   3.7702  44.193   3.7702  -0.57  0.55   -0.00 0.08   9.307526       3.778294 
1 1 1 -28 10 3  o 52.526  1.9876 49.318  41.500  41.500  22.573   2.9112  33.311   2.9112  1.12   0.99   -0.03 -0.25  -10.22158      3.975189 
1 1 1 -28 10 4  o 47.060  2.2051 40.988  14.700  14.700  25.628   2.9112  19.090   2.9112  0.51   0.13   -0.06 -0.04  6.946724       4.410180 
1 1 1 -28 10 5  o 66.807  1.8748 63.427  93.300  93.300  40.804   3.5316  48.917   3.5316  -0.06  1.06   0.35  0.04   -6.072002      3.749520 
1 1 1 -28 10 6  o 144.250 1.7687 140.629 334.500 334.500 221.344  7.2063  196.337  7.2063  0.84   -0.40  -0.08 0.10   8.668076       3.537302 
1 1 1 -28 10 7  o 49.611  2.3316 45.594  284.000 284.000 28.491   3.2452  21.237   3.2452  0.05   -0.19  0.01  0.00   7.310932       4.663295 
1 1 1 -28 10 8  o 68.337  2.1751 63.489  78.900  78.900  44.431   4.1997  49.442   4.1997  0.04   0.19   0.03  -0.01  -3.666420      4.350299 
1 1 1 -28 10 9  o 82.126  1.7996 79.072  86.800  86.800  77.027   4.1520  58.892   4.1520  0.08   1.51   0.21  -0.02  11.04105       3.599210 
1 1 1 -28 10 10 o 74.717  2.0571 70.952  149.200 149.200 59.035   4.3429  53.165   4.3429  -0.06  0.04   -0.00 0.00   3.928200       4.114295 
1 1 1 -28 10 11 o 55.710  2.6657 51.210  230.900 230.900 30.591   4.1997  31.927   4.1997  -0.08  -0.10  0.04  -0.17  -1.199310      5.331460 
1 1 1 -28 10 12 o 51.866  3.1526 46.144  76.800  76.800  39.229   4.3429  17.276   4.3429  0.18   0.77   0.02  -0.01  21.16329       6.305234 
1 1 1 -28 10 13 o 42.383  3.6595 35.994  0.0000  0.0000  18.087   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 10 14 o 49.159  1.8626 45.713  184.200 184.200 27.107   2.5771  21.571   2.5771  -0.36  -0.03  -0.05 -0.01  5.630676       3.725196 
1 1 1 -28 10 15 o 105.743 1.7241 102.895 73.100  73.100  108.477  5.1542  116.017  5.1542  0.12   0.40   0.13  -0.09  -3.565445      3.448107 
1 1 1 -28 10 16 o 36.619  4.8221 15.791  0.0000  0.0000  13.601   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 10 17 o 26.162  6.9820 17.122  0.0000  0.0000  7.3018   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 10 18 o 22.234  7.7552 3.6917  0.0000  0.0000  4.6770   4.2474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 10 19 o 59.435  3.9345 55.297  0.0000  0.0000  35.698   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 10 20 o 106.890 4.0630 103.655 0.0000  0.0000  115.540  8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 10 21 o 77.400  9.7730 73.632  0.0000  0.0000  64.141   15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 10 22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 10 23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 10 24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 11 1  o 81.093  1.9175 78.536  321.300 321.300 70.488   4.3906  61.660   4.3906  0.46   -0.37  -0.03 0.13   5.443718       3.834961 
1 1 1 -28 11 2  o 60.989  1.8402 56.581  271.400 271.400 42.856   3.1498  32.166   3.1498  0.01   -0.25  0.01  0.00   8.764095       3.680307 
1 1 1 -28 11 3  o 72.766  1.6945 70.354  326.600 326.600 64.141   3.4361  43.095   3.4361  2.44   -1.61  -0.17 0.40   14.46162       3.388986 
1 1 1 -28 11 4  o 124.069 1.9619 120.963 320.800 320.800 165.316  6.8723  144.079  6.8723  0.53   -0.44  -0.02 0.07   8.558624       3.923705 
1 1 1 -28 11 5  o 27.581  5.3830 13.444  0.0000  0.0000  7.9699   2.8634  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 11 6  o 96.028  1.8379 93.349  42.000  42.000  104.277  4.9633  81.465   4.9633  0.42   0.38   -0.00 -0.03  11.87781       3.675784 
1 1 1 -28 11 7  f 90.483  1.9402 87.996  135.200 135.200 84.949   4.9633  79.461   4.9633  -0.34  0.34   -0.00 0.29   3.032761       3.880349 
1 1 1 -28 11 8  o 46.398  2.7495 32.497  209.200 209.200 24.960   3.5793  18.660   3.5793  -0.12  -0.07  -0.00 -0.01  6.788704       5.498936 
1 1 1 -28 11 9  o 75.187  2.2745 71.939  11.200  11.200  51.542   4.8201  62.423   4.8201  0.18   0.03   -0.01 -0.00  -7.236023      4.548939 
1 1 1 -28 11 10 o 69.649  2.0592 67.380  71.900  71.900  48.631   4.0565  48.869   4.0565  0.01   0.02   0.12  -0.09  -0.1713028     4.118368 
1 1 1 -28 11 11 o 24.262  6.1781 8.9660  0.0000  0.0000  6.2519   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 11 12 o 123.950 2.0695 120.810 261.400 261.400 157.537  7.2541  151.381  7.2541  -0.01  -0.08  0.01  -0.00  2.483421       4.138905 
1 1 1 -28 11 13 o 68.319  2.2729 64.253  221.900 221.900 45.576   4.3906  48.392   4.3906  -0.07  -0.06  -0.00 -0.03  -2.060707      4.545858 
1 1 1 -28 11 14 o 110.120 2.2687 107.372 71.800  71.800  126.326  7.0632  117.879  7.0632  0.12   0.36   0.10  -0.08  3.835434       4.537496 
1 1 1 -28 11 15 o 24.648  5.0148 18.278  0.0000  0.0000  6.3950   2.3862  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 11 16 o 59.034  2.2589 55.031  66.600  66.600  36.223   3.7702  33.980   3.7702  0.06   0.15   0.07  -0.07  1.899796       4.517719 
1 1 1 -28 11 17 o 24.529  5.8197 15.482  0.0000  0.0000  6.3950   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 11 18 f 21.373  7.2737 10.957  0.0000  0.0000  4.4383   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 11 19 o 59.278  4.7098 52.792  0.0000  0.0000  35.745   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 11 20 o 25.033  11.096 11.700  0.0000  0.0000  -1.6703  11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 11 21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 11 22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -28 12 1  o 43.989  2.5441 38.136  276.500 276.500 15.272   3.1021  24.244   3.1021  0.04   -0.33  0.01  0.00   -10.19807      5.088169 
1 1 1 -28 12 2  o 70.257  1.8543 66.339  318.200 318.200 53.880   3.6748  45.433   3.6748  0.24   -0.22  -0.00 0.03   6.011642       3.708671 
1 1 1 -28 12 3  o 19.609  6.1392 8.2825  0.0000  0.0000  3.9134   2.6725  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 12 4  o 23.097  6.4633 11.293  0.0000  0.0000  5.6314   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 12 5  o 88.581  1.7911 84.910  54.400  54.400  76.502   4.4861  81.083   4.4861  0.14   0.20   0.03  -0.09  -2.586052      3.582183 
1 1 1 -28 12 6  o 74.729  2.0096 71.952  274.600 274.600 56.601   4.2474  55.646   4.2474  0.00   -0.03  0.02  0.00   0.6386337      4.019158 
1 1 1 -28 12 7  o 19.035  6.7199 9.8300  0.0000  0.0000  3.2930   3.1975  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 12 8  o 88.766  2.0936 85.979  252.700 252.700 83.899   5.2496  74.688   5.2496  -0.13  -0.42  0.07  -0.05  5.188255       4.187235 
1 1 1 -28 12 9  o 52.872  2.8413 48.851  249.500 249.500 27.394   4.2474  29.112   4.2474  -0.03  -0.08  0.03  -0.03  -1.624756      5.682554 
1 1 1 -28 12 10 o 68.880  2.1802 64.663  244.300 244.300 47.629   4.2474  47.867   4.2474  -0.00  -0.00  0.01  -0.01  -0.1732178     4.360335 
1 1 1 -28 12 11 o 52.019  2.1718 49.348  225.300 225.300 22.192   3.1498  32.786   3.1498  -0.87  -0.87  0.00  -0.18  -10.18359      4.343687 
1 1 1 -28 12 12 o 74.223  2.0838 71.273  269.500 269.500 43.906   4.2952  68.245   4.2952  -0.02  -2.68  0.33  -0.01  -16.39615      4.167670 
1 1 1 -28 12 13 o 70.310  2.2811 66.436  3.7000  3.7000  51.685   4.5338  47.915   4.5338  0.05   0.00   -0.00 -0.00  2.681129       4.562110 
1 1 1 -28 12 14 o 44.292  3.7174 31.577  0.0000  0.0000  19.805   3.2930  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 12 15 o 40.423  3.7780 31.933  0.0000  0.0000  16.513   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 12 16 o 48.492  4.3303 42.821  0.0000  0.0000  23.862   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 12 17 o 68.104  2.4281 65.189  81.700  81.700  46.197   4.6770  47.438   4.6770  0.01   0.07   0.08  -0.03  -0.9109802     4.856297 
1 1 1 -28 12 18 o 53.889  3.6752 47.173  0.0000  0.0000  29.350   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 12 19 o 27.572  9.6214 8.9923  0.0000  0.0000  7.5881   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 12 20 o 34.404  13.205 13.469  0.0000  0.0000  11.311   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 13 1  o 103.284 1.8365 100.606 274.000 274.000 118.069  5.3451  96.784   5.3451  0.11   -1.53  0.25  0.03   10.30408       3.673067 
1 1 1 -28 13 2  o 81.826  2.0427 77.563  253.700 253.700 70.107   4.7247  64.618   4.7247  -0.11  -0.39  0.15  -0.09  3.353615       4.085446 
1 1 1 -28 13 3  o 81.970  2.3644 79.132  108.900 108.900 58.510   5.4405  77.552   5.4405  -0.53  1.56   0.22  0.17   -11.61514      4.728724 
1 1 1 -28 13 4  o 72.439  2.1766 68.580  284.600 284.600 58.892   4.4383  47.056   4.4383  0.14   -0.52  0.05  0.03   8.169380       4.353192 
1 1 1 -28 13 5  o 75.597  2.3294 71.731  94.700  94.700  63.234   4.9633  52.162   4.9633  -0.02  0.25   0.02  0.00   7.323067       4.658888 
1 1 1 -28 13 6  o 92.547  2.4699 89.713  249.600 249.600 78.315   6.4428  94.780   6.4428  -0.28  -0.76  0.09  -0.08  -8.895409      4.939703 
1 1 1 -28 13 7  o 68.679  3.7871 65.240  0.0000  0.0000  47.629   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 13 8  o 44.490  4.6662 38.214  0.0000  0.0000  20.092   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 13 9  o 51.044  2.4265 45.794  79.900  79.900  29.541   3.4839  23.194   3.4839  0.09   0.53   0.10  -0.04  6.217484       4.853091 
1 1 1 -28 13 10 o 60.880  2.1679 57.361  10.900  10.900  34.170   3.7225  40.613   3.7225  0.43   0.08   -0.08 -0.03  -5.291317      4.335813 
1 1 1 -28 13 11 o 54.352  2.3859 48.725  124.300 124.300 24.912   3.6270  35.125   3.6270  -0.26  0.39   0.01  0.03   -9.395119      4.771878 
1 1 1 -28 13 12 f 79.510  2.1596 75.823  228.000 228.000 72.970   4.8201  55.026   4.8201  -1.04  -1.15  0.03  -0.24  11.28430       4.319234 
1 1 1 -28 13 13 f 59.038  2.4430 56.189  254.700 254.700 43.095   4.0088  28.062   4.0088  -0.28  -1.01  0.08  -0.05  12.73169       4.886062 
1 1 1 -28 13 14 o 64.493  3.2929 59.933  0.0000  0.0000  41.949   4.2474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 13 15 o 52.458  3.4116 46.073  0.0000  0.0000  27.775   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 13 16 o 121.112 3.3888 118.046 0.0000  0.0000  148.088  8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 14 1  o 35.280  5.0051 31.386  0.0000  0.0000  12.695   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 14 2  o 28.162  5.9462 17.734  0.0000  0.0000  8.4472   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 14 3  f 61.628  2.1908 54.913  274.200 274.200 37.368   3.8179  39.181   3.8179  0.01   -0.13  0.10  0.02   -1.471344      4.381562 
1 1 1 -28 14 4  o 116.223 2.4247 113.145 84.500  84.500  138.686  7.9699  134.009  7.9699  0.03   0.32   0.34  -0.07  2.012070       4.849490 
1 1 1 -28 14 5  o 51.442  3.8501 44.906  0.0000  0.0000  26.773   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 14 6  o 35.988  4.6414 32.012  0.0000  0.0000  13.172   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 14 7  f 75.271  3.5506 70.689  0.0000  0.0000  57.221   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 14 8  o 21.302  5.3739 14.060  0.0000  0.0000  4.8201   2.2908  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 14 9  o 51.890  2.3087 43.843  70.900  70.900  27.012   3.3884  27.298   3.3884  0.01   0.03   0.11  -0.09  -0.2759132     4.617431 
1 1 1 -28 14 10 o 73.964  2.4269 69.508  97.300  97.300  49.967   5.0588  60.753   5.0588  -0.14  1.07   0.29  0.08   -7.291122      4.853891 
1 1 1 -28 14 11 o 43.274  3.7497 27.617  0.0000  0.0000  18.946   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -28 14 12 o 78.298  2.2535 75.342  15.600  15.600  69.486   4.9633  54.644   4.9633  1.04   0.29   -0.15 -0.09  9.478020       4.507059 
1 1 1 -27 0  1  o 95.187  3.0906 91.983  0.0000  0.0000  90.962   5.8701  90.962   5.8701  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  2  o 26.732  7.8203 4.3027  0.0000  0.0000  8.7812   3.6270  8.7812   3.6270  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  3  o 71.878  3.6384 71.503  0.0000  0.0000  52.115   5.2019  52.115   5.2019  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  4  o 61.370  3.9609 60.163  0.0000  0.0000  38.179   4.8201  38.179   4.8201  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  5  o 57.931  4.5022 55.972  0.0000  0.0000  34.218   5.1542  34.218   5.1542  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  6  o 297.833 5.7011 297.833 0.0000  0.0000  890.340  33.932  890.340  33.932  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  7  o 64.168  3.4421 61.251  0.0000  0.0000  41.568   4.3906  41.568   4.3906  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  8  o 152.279 3.9862 152.276 0.0000  0.0000  232.655  12.122  232.655  12.122  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  9  o 188.413 3.8918 188.413 0.0000  0.0000  355.879  14.651  355.879  14.651  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  10 o 29.020  9.4986 24.787  0.0000  0.0000  10.786   4.8679  10.786   4.8679  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  11 o 62.406  3.7759 62.320  0.0000  0.0000  39.420   4.6770  39.420   4.6770  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  12 o 89.544  4.0686 89.062  0.0000  0.0000  80.797   7.2541  80.797   7.2541  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  13 f 137.070 3.3644 137.070 0.0000  0.0000  188.415  9.2107  188.415  9.2107  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  14 o 170.124 3.7069 170.124 0.0000  0.0000  290.210  12.599  290.210  12.599  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  15 o 203.584 3.8475 203.584 0.0000  0.0000  415.534  15.653  415.534  15.653  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  16 o 51.952  4.0917 49.302  0.0000  0.0000  27.537   4.1997  27.537   4.1997  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  17 o 119.888 3.4096 119.888 0.0000  0.0000  144.270  8.1608  144.270  8.1608  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  18 o 74.373  3.4164 73.991  0.0000  0.0000  55.742   5.0588  55.742   5.0588  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  19 o 121.032 3.4763 120.774 0.0000  0.0000  147.086  8.3994  147.086  8.3994  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  20 o 218.001 4.7006 218.001 0.0000  0.0000  477.384  20.474  477.384  20.474  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  21 o 41.127  7.2368 25.873  0.0000  0.0000  18.374   5.4405  18.374   5.4405  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  22 o 10.374  7.5139 1.7660  0.0000  0.0000  -12.6946 7.5881  -12.6946 7.5881  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  23 o 69.796  10.498 69.478  0.0000  0.0000  51.828   13.983  51.828   13.983  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  24 o 91.793  9.2695 91.640  0.0000  0.0000  88.242   16.703  88.242   16.703  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  25 o 201.069 5.8737 201.069 0.0000  0.0000  408.327  23.576  408.327  23.576  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  26 o 98.434  12.650 98.427  0.0000  0.0000  105.088  24.244  105.088  24.244  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  27 o 61.028  20.763 50.346  0.0000  0.0000  51.399   22.669  51.399   22.669  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  28 o 133.405 11.970 133.405 0.0000  0.0000  189.083  31.450  189.083  31.450  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -27 0  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 0  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 0  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 0  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 0  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 0  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 1  1  o 166.593 2.0482 162.267 337.000 337.000 293.121  9.6403  263.103  9.6403  0.93   -0.40  -0.11 0.11   9.009521       4.096317 
1 1 1 -27 1  2  o 143.329 1.6133 139.715 66.800  66.800  200.012  6.5382  211.275  6.5382  0.23   0.53   0.16  -0.17  -3.929047      3.226505 
1 1 1 -27 1  3  o 141.912 1.9375 138.046 116.300 116.300 177.199  7.7313  227.644  7.7313  -1.48  2.99   0.26  0.34   -17.77315      3.875036 
1 1 1 -27 1  4  o 142.161 1.9003 138.444 288.800 288.800 210.845  7.6359  193.998  7.6359  0.24   -0.71  0.15  0.12   5.925201       3.800542 
1 1 1 -27 1  5  o 127.303 1.7541 123.133 100.300 100.300 149.042  6.2996  175.959  6.2996  -0.20  1.12   0.12  0.05   -10.57178      3.508175 
1 1 1 -27 1  6  o 81.145  1.8385 74.753  3.8000  3.8000  73.495   4.1997  58.748   4.1997  0.49   0.03   -0.03 -0.00  9.086685       3.676953 
1 1 1 -27 1  7  o 186.094 1.9865 181.460 170.900 170.900 358.217  10.452  335.453  10.452  -0.56  0.09   -0.10 0.03   6.116364       3.972923 
1 1 1 -27 1  8  o 194.330 2.3398 189.571 335.000 335.000 352.729  12.838  404.748  12.838  1.50   -0.70  -0.16 0.18   -13.38425      4.679588 
1 1 1 -27 1  9  o 69.893  1.7507 62.813  147.500 147.500 55.885   3.4361  42.379   3.4361  -0.79  0.50   -0.05 0.11   9.661819       3.501344 
1 1 1 -27 1  10 o 65.126  2.1772 59.048  165.100 165.100 50.540   3.9611  35.125   3.9611  -1.59  0.42   -0.25 0.14   11.83458       4.354405 
1 1 1 -27 1  11 o 79.945  1.6041 73.038  29.700  29.700  64.762   3.6270  63.187   3.6270  0.09   0.05   -0.08 -0.13  0.9849854      3.208258 
1 1 1 -27 1  12 o 96.763  1.9007 92.346  3.1000  3.1000  93.921   5.2019  93.587   5.2019  0.02   0.00   -0.15 -0.02  0.1726303      3.801364 
1 1 1 -27 1  13 o 108.062 1.5175 104.130 199.000 199.000 108.715  4.6292  125.323  4.6292  -1.08  -0.37  -0.22 -0.17  -7.684464      3.034904 
1 1 1 -27 1  14 o 149.250 1.8782 145.157 175.100 175.100 212.658  7.9222  233.705  7.9222  -1.55  0.13   -0.66 0.12   -7.050705      3.756476 
1 1 1 -27 1  15 o 157.505 1.8215 153.580 169.100 169.100 254.226  8.1131  242.677  8.1131  -0.33  0.06   -0.10 0.04   3.666290       3.643041 
1 1 1 -27 1  16 f 123.178 1.5637 116.645 315.000 315.000 161.117  5.4405  142.934  5.4405  0.32   -0.32  -0.00 0.05   7.380730       3.127367 
1 1 1 -27 1  17 o 94.198  1.6916 89.770  187.700 187.700 99.027   4.4861  79.222   4.4861  -2.10  -0.28  -0.52 -0.14  10.51273       3.383297 
1 1 1 -27 1  18 o 148.712 1.7826 144.847 201.700 201.700 231.080  7.4927  212.133  7.4927  -0.72  -0.29  -0.15 -0.14  6.370193       3.565131 
1 1 1 -27 1  19 o 92.675  1.9533 89.405  99.300  99.300  78.983   5.1065  93.444   5.1065  -0.07  0.41   0.04  0.01   -7.801712      3.906615 
1 1 1 -27 1  20 o 108.884 1.9838 105.446 18.100  18.100  116.638  6.1087  121.028  6.1087  0.16   0.05   -0.08 -0.06  -2.016190      3.967561 
1 1 1 -27 1  21 o 144.906 2.0431 141.094 159.600 159.600 193.235  8.3517  228.551  8.3517  -1.73  0.64   -0.25 0.22   -12.18573      4.086252 
1 1 1 -27 1  22 o 179.429 2.7274 174.883 351.700 351.700 317.986  13.840  329.296  13.840  0.08   -0.01  -0.01 0.00   -3.151840      5.454804 
1 1 1 -27 1  23 o 118.364 3.2930 115.362 330.300 330.300 141.884  11.024  140.595  11.024  0.01   -0.01  -0.01 0.01   0.5443192      6.585931 
1 1 1 -27 1  24 o 39.394  8.2054 32.805  0.0000  0.0000  16.513   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 1  25 o 100.254 4.0463 97.716  0.0000  0.0000  101.223  8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 1  26 o 171.591 5.9797 167.245 0.0000  0.0000  299.469  20.521  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 1  27 o 73.058  11.399 70.854  0.0000  0.0000  56.792   16.656  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 1  28 o 98.160  10.526 95.568  0.0000  0.0000  102.368  20.665  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 1  29 o 101.054 11.169 97.623  0.0000  0.0000  109.956  22.573  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 1  30 o 37.294  15.605 32.161  0.0000  0.0000  8.3994   19.519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 1  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 1  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 1  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 1  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 2  1  o 257.134 2.5732 250.608 12.500  12.500  682.645  18.708  642.843  18.708  0.77   0.17   -0.14 -0.06  7.739517       5.146315 
1 1 1 -27 2  2  o 244.145 2.4269 237.900 227.500 227.500 618.504  16.751  576.268  16.751  -0.70  -0.77  0.02  -0.21  8.649780       4.853860 
1 1 1 -27 2  3  o 112.892 2.0653 106.957 86.500  86.500  120.121  6.5859  135.346  6.5859  0.06   1.06   0.31  -0.04  -6.742744      4.130678 
1 1 1 -27 2  4  o 171.068 1.9448 166.836 22.300  22.300  278.947  9.4016  307.391  9.4016  1.73   0.71   -0.44 -0.43  -8.313538      3.889601 
1 1 1 -27 2  5  o 223.445 2.4089 217.858 38.800  38.800  499.862  15.224  500.530  15.224  0.01   0.01   -0.03 -0.15  -0.1494904     4.817738 
1 1 1 -27 2  6  o 267.331 2.6968 260.516 169.000 169.000 746.309  20.378  686.893  20.378  -1.32  0.26   -0.21 0.09   11.11288       5.393652 
1 1 1 -27 2  7  o 124.903 1.7707 116.509 282.600 282.600 149.997  6.2519  162.453  6.2519  0.18   -0.82  0.34  0.16   -4.986252      3.541435 
1 1 1 -27 2  8  o 180.064 2.0840 175.446 51.100  51.100  347.431  10.595  302.714  10.595  0.69   0.85   0.02  -0.11  12.41708       4.167947 
1 1 1 -27 2  9  f 72.196  1.8724 67.785  56.500  56.500  55.455   3.8179  49.013   3.8179  0.38   0.57   0.13  -0.30  4.462013       3.744763 
1 1 1 -27 2  10 o 145.383 1.7803 141.144 186.800 186.800 194.428  7.3018  229.505  7.3018  -2.67  -0.32  -0.65 -0.16  -12.06369      3.560584 
1 1 1 -27 2  11 o 59.087  2.2563 52.969  134.000 134.000 34.218   3.7702  35.745   3.7702  -0.11  0.11   0.01  0.23   -1.292301      4.512679 
1 1 1 -27 2  12 o 84.482  1.9780 78.510  199.700 199.700 69.248   4.7247  73.734   4.7247  -0.36  -0.13  -0.23 -0.19  -2.655045      3.955986 
1 1 1 -27 2  13 o 65.517  1.7257 55.364  246.500 246.500 43.715   3.1975  42.236   3.1975  -0.07  -0.17  0.23  -0.25  1.129051       3.451386 
1 1 1 -27 2  14 o 218.347 2.1367 212.757 310.800 310.800 445.075  13.172  511.316  13.172  1.04   -1.21  0.02  0.16   -15.16878      4.273376 
1 1 1 -27 2  15 o 222.756 2.0906 217.297 189.100 189.100 497.285  13.172  496.951  13.172  -0.01  -0.00  -0.37 -0.12  0.7498169E-01  4.181211 
1 1 1 -27 2  16 o 43.220  3.2155 21.229  24.100  24.100  15.033   3.8657  22.908   3.8657  0.92   0.41   -0.17 -0.19  -9.109798      6.430930 
1 1 1 -27 2  17 o 134.793 1.8651 131.368 354.600 354.600 181.542  7.1109  182.449  7.1109  0.02   -0.00  -0.07 0.01   -0.3363495     3.730279 
1 1 1 -27 2  18 o 48.514  2.5835 41.919  79.300  79.300  17.324   3.4361  30.877   3.4361  0.45   2.39   0.48  -0.19  -13.96878      5.166996 
1 1 1 -27 2  19 o 85.036  2.0642 81.081  10.200  10.200  74.450   4.9633  70.536   4.9633  0.20   0.04   -0.11 -0.04  2.301025       4.128330 
1 1 1 -27 2  20 o 94.265  2.0538 89.952  145.600 145.600 77.790   5.4405  101.127  5.4405  -0.70  0.48   -0.02 0.06   -12.37838      4.107573 
1 1 1 -27 2  21 o 139.584 1.9857 135.923 37.600  37.600  208.507  7.8267  182.592  7.8267  1.13   0.87   -0.09 -0.32  9.282654       3.971470 
1 1 1 -27 2  22 o 165.089 3.0468 161.049 75.700  75.700  302.093  14.174  247.927  14.174  0.59   2.33   0.37  -0.20  16.40530       6.093531 
1 1 1 -27 2  23 o 87.363  2.8209 83.527  62.100  62.100  79.317   6.9677  74.306   6.9677  0.11   0.21   0.07  -0.10  2.867943       5.641887 
1 1 1 -27 2  24 o 62.937  5.3459 57.250  0.0000  0.0000  40.088   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 2  25 o 63.292  9.9532 55.096  0.0000  0.0000  41.806   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 2  26 o 161.718 6.9793 157.622 0.0000  0.0000  267.828  22.573  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 2  27 o 31.527  13.681 28.003  0.0000  0.0000  0.4295   15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 2  28 o 211.235 6.8231 205.885 0.0000  0.0000  458.390  28.825  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 2  29 o 35.867  14.903 31.274  0.0000  0.0000  7.4927   17.610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 2  30 o 181.869 8.2003 177.265 0.0000  0.0000  345.952  29.828  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 2  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 2  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 2  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 2  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 3  1  o 161.143 1.9486 157.178 221.700 221.700 269.880  8.8767  250.265  8.8767  -0.81  -0.72  -0.04 -0.39  6.086090       3.897239 
1 1 1 -27 3  2  o 150.229 1.9100 146.859 205.500 205.500 232.798  8.1131  219.197  8.1131  -1.35  -0.64  -0.82 -1.01  4.526871       3.820022 
1 1 1 -27 3  3  o 151.124 1.7768 147.456 217.800 217.800 239.670  7.5881  217.813  7.5881  -0.97  -0.75  -0.08 -0.32  7.231689       3.553525 
1 1 1 -27 3  4  o 273.855 2.8775 266.915 256.900 256.900 743.637  22.287  760.245  22.287  -0.02  -0.09  0.02  -0.01  -3.032257      5.754923 
1 1 1 -27 3  5  o 106.258 1.6568 102.141 40.000  40.000  123.748  4.9633  102.750  4.9633  0.74   0.62   -0.02 -0.12  9.880959       3.313626 
1 1 1 -27 3  6  o 193.025 2.3898 187.781 35.500  35.500  418.015  12.981  331.062  12.981  5.13   3.66   -0.41 -1.19  22.52383       4.779654 
1 1 1 -27 3  7  o 209.625 2.1758 204.186 35.000  35.000  465.119  12.885  415.820  12.885  1.57   1.10   -0.14 -0.37  11.75887       4.351675 
1 1 1 -27 3  8  f 83.250  1.7484 71.366  50.100  50.100  83.803   4.0565  56.314   4.0565  1.75   2.09   0.06  -0.36  16.51002       3.496835 
1 1 1 -27 3  9  o 144.313 1.7773 139.890 182.500 182.500 206.168  7.2541  210.845  7.2541  -0.08  -0.00  -0.03 -0.00  -1.620422      3.554532 
1 1 1 -27 3  10 f 208.552 2.0578 203.104 194.400 194.400 462.399  12.122  409.616  12.122  -2.10  -0.54  -0.37 -0.21  12.65460       4.115679 
1 1 1 -27 3  11 f 46.108  2.6227 42.132  242.300 242.300 26.964   3.3407  16.322   3.3407  -0.31  -0.59  0.03  -0.05  11.54086       5.245381 
1 1 1 -27 3  12 o 43.586  2.7781 37.981  37.800  37.800  13.410   3.2930  25.676   3.2930  1.82   1.41   -0.12 -0.47  -14.07005      5.556171 
1 1 1 -27 3  13 o 127.621 1.9436 124.132 29.800  29.800  161.307  7.0154  164.934  7.0154  0.11   0.06   -0.05 -0.09  -1.421021      3.887212 
1 1 1 -27 3  14 o 141.847 1.7265 138.329 268.200 268.200 211.847  6.9200  191.326  6.9200  -0.03  -0.97  0.24  -0.02  7.233627       3.452987 
1 1 1 -27 3  15 o 56.358  2.2356 50.754  3.4000  3.4000  22.717   3.4361  42.474   3.4361  1.77   0.11   -0.15 -0.02  -17.52878      4.471157 
1 1 1 -27 3  16 o 117.567 2.0572 113.129 145.000 145.000 127.757  6.8245  149.663  6.8245  -0.71  0.50   -0.04 0.12   -9.316124      4.114310 
1 1 1 -27 3  17 o 43.835  3.1898 27.475  279.600 279.600 16.226   3.9134  22.669   3.9134  0.05   -0.29  0.03  0.01   -7.348827      6.379636 
1 1 1 -27 3  18 o 49.784  2.5446 37.524  43.300  43.300  26.201   3.5793  23.576   3.5793  0.21   0.20   -0.01 -0.20  2.636230       5.089246 
1 1 1 -27 3  19 o 148.016 2.0451 144.198 215.900 215.900 189.035  8.4949  252.460  8.4949  -3.55  -2.57  -0.19 -0.57  -21.42514      4.090242 
1 1 1 -27 3  20 o 57.014  2.5389 46.627  72.000  72.000  37.941   4.0565  27.728   4.0565  0.42   1.30   0.31  -0.23  8.956474       5.077857 
1 1 1 -27 3  21 o 247.221 2.6088 240.995 25.900  25.900  638.978  18.231  589.631  18.231  1.03   0.50   -0.14 -0.18  9.980270       5.217538 
1 1 1 -27 3  22 o 52.039  3.9815 44.108  129.600 129.600 34.505   5.7269  21.094   5.7269  -0.39  0.47   0.01  0.06   12.88491       7.963094 
1 1 1 -27 3  23 o 45.670  6.6878 40.681  0.0000  0.0000  21.237   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 3  24 o 108.829 3.1883 106.110 40.900  40.900  108.906  9.7834  130.525  9.7834  0.79   0.69   -0.03 -0.20  -9.932526      6.376579 
1 1 1 -27 3  25 o 210.443 5.4313 205.113 0.0000  0.0000  448.893  22.860  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 3  26 o 46.498  14.797 40.221  0.0000  0.0000  24.148   15.463  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 3  27 o 194.439 6.9952 189.514 0.0000  0.0000  387.854  27.203  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 3  28 o 36.218  14.820 26.419  0.0000  0.0000  8.7335   17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 3  29 o 131.236 8.3822 127.914 0.0000  0.0000  179.920  22.001  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 3  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 3  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 3  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 3  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 3  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 4  1  o 252.015 2.9058 245.630 351.600 351.600 639.837  20.712  634.014  20.712  0.04   -0.01  -0.03 0.01   1.155151       5.811519 
1 1 1 -27 4  2  o 103.907 1.5797 99.495  87.900  87.900  117.688  4.6292  98.837   4.6292  0.04   1.08   0.18  -0.01  9.071121       3.159311 
1 1 1 -27 4  3  o 93.065  1.9618 86.290  355.700 355.700 93.014   5.1542  80.654   5.1542  1.36   -0.10  -0.59 0.09   6.640816       3.923647 
1 1 1 -27 4  4  o 175.492 1.9569 171.417 67.000  67.000  334.641  9.6880  283.195  9.6880  1.27   2.98   0.48  -0.50  14.65779       3.913787 
1 1 1 -27 4  5  o 240.963 2.6820 234.946 21.600  21.600  586.672  18.278  577.557  18.278  0.21   0.08   -0.19 -0.18  1.891464       5.363912 
1 1 1 -27 4  6  o 262.376 2.5469 255.804 100.500 100.500 701.067  18.899  679.066  18.899  -0.08  0.44   0.18  0.07   4.192627       5.093718 
1 1 1 -27 4  7  o 61.573  2.2308 54.352  133.800 133.800 46.579   3.8179  30.257   3.8179  -1.21  1.27   0.01  0.27   13.25387       4.461520 
1 1 1 -27 4  8  o 61.701  2.0137 48.239  219.700 219.700 44.145   3.4839  32.548   3.4839  -1.10  -0.92  -0.06 -0.33  9.397675       4.027480 
1 1 1 -27 4  9  o 89.055  1.9929 83.122  194.200 194.200 103.704  4.8679  58.367   4.8679  -4.87  -1.24  -0.49 -0.27  25.45493       3.985807 
1 1 1 -27 4  10 o 99.625  1.8126 95.084  265.000 265.000 101.700  5.1065  97.071   5.1065  -0.05  -0.58  0.85  -0.15  2.323326       3.625154 
1 1 1 -27 4  11 o 90.183  1.6473 84.715  66.300  66.300  78.506   4.1997  84.376   4.1997  0.30   0.69   0.47  -0.51  -3.254532      3.294531 
1 1 1 -27 4  12 o 68.908  2.0107 63.724  144.100 144.100 44.717   3.9134  50.492   3.9134  -0.45  0.32   -0.08 0.24   -4.190094      4.021329 
1 1 1 -27 4  13 o 78.580  1.9114 73.450  111.400 111.400 60.562   4.2474  63.139   4.2474  -0.03  0.08   0.03  0.03   -1.639801      3.822720 
1 1 1 -27 4  14 o 115.101 1.6940 112.123 240.000 240.000 118.022  5.4883  148.135  5.4883  -1.47  -2.55  0.33  -0.58  -13.08149      3.388014 
1 1 1 -27 4  15 o 47.725  3.0481 38.517  72.300  72.300  29.255   4.0088  17.276   4.0088  0.55   1.72   0.33  -0.24  12.54982       6.096118 
1 1 1 -27 4  16 o 87.991  1.8292 81.996  74.900  74.900  85.856   4.5338  69.677   4.5338  0.41   1.51   0.34  -0.20  9.193253       3.658362 
1 1 1 -27 4  17 o 50.043  2.3208 42.510  244.400 244.400 20.808   3.2452  29.828   3.2452  -0.69  -1.45  0.31  -0.39  -9.012020      4.641656 
1 1 1 -27 4  18 o 169.182 2.1044 164.873 250.800 250.800 287.538  10.070  286.345  10.070  -0.01  -0.02  0.04  -0.03  0.3526154      4.208747 
1 1 1 -27 4  19 o 57.830  2.2180 40.195  336.300 336.300 34.457   3.6270  32.643   3.6270  0.06   -0.03  -0.02 0.02   1.567959       4.436085 
1 1 1 -27 4  20 o 135.553 1.9051 132.107 45.100  45.100  178.918  7.3018  189.560  7.3018  0.45   0.45   0.00  -0.37  -3.925568      3.810137 
1 1 1 -27 4  21 o 35.163  5.5647 21.620  0.0000  0.0000  12.504   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 4  22 o 158.812 2.4769 154.818 7.0000  7.0000  243.918  11.120  263.151  11.120  0.70   0.09   -0.22 -0.05  -6.055191      4.953709 
1 1 1 -27 4  23 o 63.686  5.5453 60.562  0.0000  0.0000  41.090   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 4  24 o 101.717 2.8538 98.530  247.600 247.600 106.759  8.2085  101.700  8.2085  -0.01  -0.02  0.00  -0.00  2.486679       5.707626 
1 1 1 -27 4  25 o 44.517  11.289 41.541  0.0000  0.0000  21.858   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 4  26 o 26.629  12.098 7.7549  0.0000  0.0000  -6.2519  14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 4  27 o 35.564  14.893 31.815  0.0000  0.0000  6.4428   17.801  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 4  28 o 53.715  15.157 49.884  0.0000  0.0000  34.075   16.990  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 4  29 o 55.297  17.398 51.764  0.0000  0.0000  37.988   21.428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 4  30 f 86.136  11.552 82.642  0.0000  0.0000  80.892   19.901  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 4  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 4  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 4  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 5  1  o 165.395 2.0202 161.400 62.000  62.000  278.947  9.4494  269.021  9.4494  0.22   0.42   0.20  -0.30  3.000870       4.040345 
1 1 1 -27 5  2  o 138.608 1.9843 134.224 146.800 146.800 193.855  7.7790  190.944  7.7790  -0.13  0.09   -0.13 0.29   1.050156       3.968543 
1 1 1 -27 5  3  o 191.375 2.0102 186.581 140.400 140.400 367.666  10.881  365.901  10.881  -0.04  0.03   -0.03 0.16   0.4613342      4.020428 
1 1 1 -27 5  4  o 120.808 1.8451 115.675 139.900 139.900 152.956  6.2996  139.450  6.2996  -0.30  0.25   -0.01 0.06   5.589836       3.690209 
1 1 1 -27 5  5  o 69.780  1.6508 53.582  200.000 200.000 53.880   3.2452  43.858   3.2452  -1.12  -0.41  -0.27 -0.23  7.181145       3.301599 
1 1 1 -27 5  6  o 73.191  1.8011 67.043  144.100 144.100 50.158   3.7225  57.221   3.7225  -0.33  0.24   -0.03 0.09   -4.825195      3.602221 
1 1 1 -27 5  7  o 129.908 1.7099 124.530 244.100 244.100 188.796  6.2519  150.188  6.2519  -1.43  -2.94  0.40  -0.50  14.86008       3.419724 
1 1 1 -27 5  8  o 124.721 1.8537 121.685 100.300 100.300 152.526  6.5382  159.017  6.5382  -0.06  0.32   0.20  0.08   -2.602013      3.707455 
1 1 1 -27 5  9  o 131.580 1.7229 127.803 105.900 105.900 159.017  6.3950  188.271  6.3950  -0.55  1.93   0.37  0.23   -11.11672      3.445870 
1 1 1 -27 5  10 o 160.658 1.7854 156.603 23.200  23.200  256.660  8.1131  260.239  8.1131  0.04   0.02   -0.01 -0.01  -1.113953      3.570891 
1 1 1 -27 5  11 o 123.620 1.9815 120.699 23.200  23.200  161.785  6.9200  144.604  6.9200  1.22   0.52   -0.36 -0.38  6.948952       3.962917 
1 1 1 -27 5  12 o 136.737 1.6349 133.039 81.200  81.200  206.264  6.2996  169.039  6.2996  0.38   2.48   0.42  -0.13  13.61185       3.269834 
1 1 1 -27 5  13 o 134.934 1.6520 131.490 61.500  61.500  190.992  6.2996  173.811  6.2996  0.86   1.59   0.58  -0.88  6.366333       3.303993 
1 1 1 -27 5  14 o 235.954 2.7836 229.951 249.500 249.500 535.464  18.565  582.759  18.565  -0.35  -0.95  0.14  -0.12  -10.02202      5.567236 
1 1 1 -27 5  15 o 154.516 2.2183 150.675 137.000 137.000 249.788  9.6880  229.171  9.6880  -0.51  0.48   -0.01 0.17   6.671402       4.436573 
1 1 1 -27 5  16 o 46.472  3.4824 30.187  66.800  66.800  11.788   3.9611  35.268   3.9611  0.75   1.76   0.09  -0.09  -25.64856      6.964711 
1 1 1 -27 5  17 o 27.183  6.9161 2.7392  0.0000  0.0000  7.7790   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 5  18 o 55.195  3.2676 51.068  244.100 244.100 37.654   5.0110  24.387   5.0110  -0.68  -1.39  0.22  -0.27  12.01867       6.535117 
1 1 1 -27 5  19 o 68.821  2.5117 65.047  93.800  93.800  38.800   4.8201  57.221   4.8201  -0.08  1.26   0.15  0.02   -13.38368      5.023356 
1 1 1 -27 5  20 o 50.822  2.1248 44.038  246.900 246.900 26.057   3.0543  25.771   3.0543  -0.00  -0.01  0.01  -0.01  0.2817116      4.249682 
1 1 1 -27 5  21 o 171.258 2.2562 166.911 0.7000  0.7000  295.937  10.929  293.026  10.929  0.07   0.00   -0.10 -0.00  0.8499451      4.512444 
1 1 1 -27 5  22 o 99.943  2.9038 97.416  233.100 233.100 100.316  8.2085  100.889  8.2085  -0.01  -0.02  0.02  -0.08  -0.2865143     5.807657 
1 1 1 -27 5  23 o 35.839  7.3107 30.843  0.0000  0.0000  13.601   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 5  24 f 61.438  6.4085 56.935  0.0000  0.0000  38.513   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 5  25 o 35.507  13.655 25.391  0.0000  0.0000  10.499   13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 5  26 o 182.277 6.4277 177.662 0.0000  0.0000  340.129  23.433  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 5  27 o 44.236  15.561 40.149  0.0000  0.0000  21.571   17.133  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 5  28 o 42.356  15.731 36.715  0.0000  0.0000  18.851   17.753  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 5  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 5  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 5  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 5  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 6  1  o 260.518 2.5844 253.801 4.0000  4.0000  670.857  19.042  690.090  19.042  0.52   0.04   -0.33 -0.05  -3.691254      5.168809 
1 1 1 -27 6  2  o 101.537 1.9412 97.685  158.800 158.800 117.831  5.5360  89.626   5.5360  -1.66  0.65   -0.17 0.16   13.88892       3.882432 
1 1 1 -27 6  3  o 154.389 1.9168 150.133 275.300 275.300 257.376  8.3517  220.724  8.3517  0.28   -3.06  0.92  0.17   11.87003       3.833600 
1 1 1 -27 6  4  o 179.096 2.1677 174.574 160.100 160.100 311.304  10.977  331.539  10.977  -0.40  0.14   -0.07 0.05   -5.649231      4.335386 
1 1 1 -27 6  5  o 59.557  2.3404 55.561  123.800 123.800 30.734   3.9134  40.709   3.9134  -0.99  1.47   0.27  0.65   -8.373821      4.680889 
1 1 1 -27 6  6  o 83.430  1.6473 78.917  347.300 347.300 78.411   3.8657  61.469   3.8657  1.05   -0.24  -0.13 0.06   10.15342       3.294561 
1 1 1 -27 6  7  o 69.386  1.7948 62.725  66.100  66.100  56.792   3.4839  40.327   3.4839  0.58   1.31   0.13  -0.15  11.86462       3.589550 
1 1 1 -27 6  8  o 138.915 1.9921 134.909 198.300 198.300 191.087  7.8267  195.526  7.8267  -0.06  -0.02  -0.02 -0.01  -1.597488      3.984164 
1 1 1 -27 6  9  o 170.079 1.9370 165.349 274.500 274.500 253.128  9.2585  328.819  9.2585  0.42   -5.27  0.78  0.12   -22.25153      3.874030 
1 1 1 -27 6  10 o 86.530  1.8148 80.518  359.700 359.700 78.363   4.4383  71.682   4.4383  0.18   -0.00  -0.03 0.00   3.860733       3.629647 
1 1 1 -27 6  11 o 127.384 1.6587 124.142 104.800 104.800 173.811  5.9655  151.524  5.9655  -0.20  0.77   0.09  0.05   8.748024       3.317310 
1 1 1 -27 6  12 o 75.526  1.9449 68.797  134.900 134.900 54.787   4.1520  59.560   4.1520  -0.05  0.05   0.00  0.01   -3.159447      3.889834 
1 1 1 -27 6  13 o 107.153 2.0043 102.747 227.800 227.800 124.130  6.0610  106.329  6.0610  -0.58  -0.64  0.02  -0.15  8.306404       4.008686 
1 1 1 -27 6  14 o 39.157  3.0253 24.753  199.700 199.700 16.799   3.3407  14.079   3.3407  -0.21  -0.07  -0.06 -0.05  3.473553       6.050537 
1 1 1 -27 6  15 f 82.057  2.0019 78.605  226.700 226.700 74.306   4.6292  60.991   4.6292  -0.61  -0.65  0.01  -0.17  8.113304       4.003808 
1 1 1 -27 6  16 o 60.523  3.4665 54.874  227.500 227.500 43.381   5.8701  30.925   5.8701  -0.44  -0.48  0.01  -0.09  10.29031       6.933013 
1 1 1 -27 6  17 o 83.131  2.1515 78.287  160.200 160.200 68.770   5.0588  69.868   5.0588  -0.03  0.01   -0.03 0.02   -0.6601868     4.303024 
1 1 1 -27 6  18 o 59.323  2.5264 55.600  123.800 123.800 24.339   4.0565  48.392   4.0565  -0.60  0.89   0.02  0.04   -20.27276      5.052814 
1 1 1 -27 6  19 o 93.630  2.1680 90.261  191.100 191.100 80.892   5.7269  95.353   5.7269  -0.85  -0.17  -0.17 -0.07  -7.722092      4.336073 
1 1 1 -27 6  20 o 15.250  6.2573 5.4882  0.0000  0.0000  0.8113   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 6  21 o 28.520  8.0813 7.1940  0.0000  0.0000  8.5903   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 6  22 o 141.191 2.5514 137.489 284.500 284.500 185.026  10.165  216.620  10.165  0.45   -1.75  0.33  0.18   -11.18813      5.102893 
1 1 1 -27 6  23 o 79.199  2.7106 76.265  222.900 222.900 67.625   6.0610  58.892   6.0610  -0.16  -0.15  -0.00 -0.03  5.513664       5.421226 
1 1 1 -27 6  24 o 50.339  10.970 44.569  0.0000  0.0000  27.775   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 6  25 o 151.898 5.1998 148.051 0.0000  0.0000  234.325  15.797  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 6  26 o 30.966  13.131 6.3981  0.0000  0.0000  3.1975   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 6  27 o 115.653 8.7481 112.726 0.0000  0.0000  140.500  20.235  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 6  28 o 32.351  14.711 23.164  0.0000  0.0000  -5.9178  20.855  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 6  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 6  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 6  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 6  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 7  1  o 116.274 1.8014 113.269 335.800 335.800 142.886  5.9178  128.091  5.9178  0.94   -0.42  -0.24 0.27   6.361900       3.602876 
1 1 1 -27 7  2  o 134.732 1.7032 131.377 282.900 282.900 182.688  6.4905  180.827  6.4905  0.01   -0.07  0.11  0.05   0.6907196      3.406406 
1 1 1 -27 7  3  o 107.873 1.9926 102.261 174.600 174.600 106.282  6.0610  127.328  6.0610  -1.35  0.13   -0.27 0.05   -9.755157      3.985170 
1 1 1 -27 7  4  o 85.399  1.5445 79.783  194.600 194.600 67.530   3.7225  78.697   3.7225  -1.16  -0.30  -0.37 -0.21  -6.538391      3.089013 
1 1 1 -27 7  5  o 190.739 2.1155 185.852 277.100 277.100 350.295  11.406  379.072  11.406  0.10   -0.78  0.16  0.04   -7.543747      4.230939 
1 1 1 -27 7  6  f 114.997 1.6470 111.508 221.100 221.100 122.460  5.3451  142.743  5.3451  -1.36  -1.19  -0.07 -0.54  -8.818794      3.293904 
1 1 1 -27 7  7  o 85.387  1.6998 81.685  341.400 341.400 71.252   4.1043  74.784   4.1043  0.31   -0.10  -0.26 0.20   -2.067993      3.399596 
1 1 1 -27 7  8  o 59.760  2.0097 52.416  347.200 347.200 32.930   3.3884  38.752   3.3884  0.14   -0.03  -0.01 0.01   -4.871464      4.019347 
1 1 1 -27 7  9  o 146.340 1.8342 142.727 49.200  49.200  206.550  7.5881  222.633  7.5881  0.56   0.65   0.05  -0.33  -5.495071      3.668472 
1 1 1 -27 7  10 o 153.844 1.9524 150.060 212.000 212.000 241.054  8.4949  233.275  8.4949  -0.32  -0.20  -0.14 -0.29  2.528229       3.904872 
1 1 1 -27 7  11 o 150.595 2.0623 146.764 294.700 294.700 234.134  8.7812  220.581  8.7812  0.18   -0.40  0.09  0.11   4.500046       4.124540 
1 1 1 -27 7  12 o 163.602 2.2492 159.462 352.800 352.800 260.048  10.404  276.895  10.404  0.25   -0.03  -0.04 0.01   -5.148636      4.498327 
1 1 1 -27 7  13 o 115.964 2.9101 111.812 210.600 210.600 134.152  9.5448  136.109  9.5448  -0.05  -0.03  -0.04 -0.07  -0.8436584     5.820214 
1 1 1 -27 7  14 o 173.524 2.5004 169.126 239.400 239.400 290.783  12.265  313.929  12.265  -0.20  -0.34  0.03  -0.05  -6.669464      5.000780 
1 1 1 -27 7  15 o 109.534 2.7553 106.227 113.300 113.300 134.582  8.4949  107.331  8.4949  -0.20  0.47   0.02  0.02   12.43922       5.510535 
1 1 1 -27 7  16 o 78.850  2.0575 72.639  332.800 332.800 66.432   4.5815  58.414   4.5815  0.10   -0.05  -0.00 0.01   5.084084       4.114977 
1 1 1 -27 7  17 o 79.649  2.7151 74.700  190.300 190.300 74.068   6.0610  54.262   6.0610  -0.32  -0.06  -0.01 -0.00  12.43300       5.430239 
1 1 1 -27 7  18 o 92.570  2.0070 88.123  243.900 243.900 90.437   5.2496  81.608   5.2496  -0.06  -0.13  0.01  -0.01  4.768791       4.013997 
1 1 1 -27 7  19 o 155.750 1.9501 151.831 18.900  18.900  246.495  8.5903  240.243  8.5903  0.14   0.05   -0.06 -0.05  2.007019       3.900271 
1 1 1 -27 7  20 o 90.887  2.1546 86.851  79.600  79.600  86.047   5.5360  79.890   5.5360  0.01   0.06   0.00  -0.00  3.386833       4.309261 
1 1 1 -27 7  21 o 22.844  6.8655 16.308  0.0000  0.0000  5.3928   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 7  22 o 33.136  6.9223 20.767  0.0000  0.0000  11.645   4.4383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 7  23 o 41.330  9.1897 37.078  0.0000  0.0000  18.469   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 7  24 o 103.650 5.5943 101.026 0.0000  0.0000  109.431  11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 7  25 o 114.823 5.7980 111.915 0.0000  0.0000  134.582  13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 7  26 o 146.627 6.9001 142.914 0.0000  0.0000  221.869  20.235  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 7  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 7  28 o 75.318  12.039 70.293  0.0000  0.0000  62.662   18.135  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 7  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 7  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 7  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 8  1  o 201.254 2.3812 196.163 249.900 249.900 400.882  13.554  411.573  13.554  -0.04  -0.10  0.02  -0.02  -2.655899      4.762397 
1 1 1 -27 8  2  o 219.833 2.3499 214.212 234.300 234.300 466.741  14.604  502.869  14.604  -0.65  -0.90  0.09  -0.27  -8.216949      4.699790 
1 1 1 -27 8  3  o 98.587  1.6809 94.469  278.300 278.300 104.897  4.6770  90.055   4.6770  0.14   -0.99  0.22  0.07   7.527481       3.361861 
1 1 1 -27 8  4  o 115.332 1.7264 110.212 49.500  49.500  133.866  5.6314  132.577  5.6314  0.03   0.03   0.01  -0.08  0.5586319      3.452703 
1 1 1 -27 8  5  f 89.472  1.6664 83.154  254.900 254.900 88.815   4.1997  71.968   4.1997  -0.37  -1.38  0.26  -0.15  9.414406       3.332880 
1 1 1 -27 8  6  o 21.458  6.8287 8.1343  0.0000  0.0000  4.5815   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 8  7  o 113.026 1.8524 109.489 347.100 347.100 122.651  5.9178  133.436  5.9178  0.45   -0.10  -0.11 0.06   -4.771317      3.704723 
1 1 1 -27 8  8  o 34.208  3.2141 25.077  46.600  46.600  10.833   3.1021  12.742   3.1021  0.19   0.20   0.01  -0.20  -2.790222      6.428216 
1 1 1 -27 8  9  o 112.717 1.7600 109.732 272.200 272.200 113.154  5.5837  142.218  5.5837  0.07   -1.83  0.27  0.02   -12.89249      3.520078 
1 1 1 -27 8  10 o 42.556  2.1411 32.732  107.600 107.600 18.040   2.5771  18.278   2.5771  -0.00  0.01   0.02  0.01   -0.2803574     4.282110 
1 1 1 -27 8  11 o 152.796 1.9998 148.965 227.100 227.100 225.544  8.6381  242.677  8.6381  -0.48  -0.51  0.02  -0.22  -5.606491      3.999537 
1 1 1 -27 8  12 o 117.889 2.2368 114.880 61.200  61.200  149.233  7.4450  129.953  7.4450  0.22   0.41   0.03  -0.04  8.177422       4.473608 
1 1 1 -27 8  13 o 56.414  2.2626 48.651  341.100 341.100 36.938   3.5793  27.298   3.5793  0.12   -0.04  -0.00 0.00   8.544193       4.525174 
1 1 1 -27 8  14 o 65.469  2.2720 59.463  139.400 139.400 46.006   4.1997  40.136   4.1997  -0.24  0.20   -0.01 0.07   4.483067       4.543928 
1 1 1 -27 8  15 o 86.045  2.2556 83.020  230.700 230.700 76.072   5.4883  72.588   5.4883  -0.08  -0.10  0.01  -0.06  2.024445       4.511147 
1 1 1 -27 8  16 o 42.908  4.5602 37.784  0.0000  0.0000  18.565   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 8  17 o 85.853  2.0257 82.461  320.900 320.900 77.170   4.9156  70.823   4.9156  0.21   -0.17  -0.02 0.07   3.696632       4.051433 
1 1 1 -27 8  18 o 146.562 2.0084 142.985 329.700 329.700 233.800  8.3040  198.055  8.3040  1.68   -0.98  -0.15 0.27   12.19456       4.016769 
1 1 1 -27 8  19 o 122.813 1.9869 119.729 343.900 343.900 167.989  6.8723  135.632  6.8723  1.35   -0.39  -0.11 0.07   13.17323       3.973880 
1 1 1 -27 8  20 o 55.824  3.3015 47.578  46.500  46.500  33.884   5.2019  29.207   5.2019  0.16   0.17   0.00  -0.06  4.189007       6.603043 
1 1 1 -27 8  21 o 52.862  6.8161 46.457  0.0000  0.0000  28.587   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 8  22 o 44.195  5.3993 35.042  0.0000  0.0000  19.853   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 8  23 o 56.694  8.4600 53.037  0.0000  0.0000  33.550   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 8  24 o 86.322  5.1969 83.958  0.0000  0.0000  75.786   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 8  25 o 70.292  13.183 65.637  0.0000  0.0000  56.505   17.849  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 8  26 o 87.139  10.187 83.545  0.0000  0.0000  81.274   17.753  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 8  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 8  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 8  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 9  1  o 102.143 1.8565 97.549  126.500 126.500 94.828   5.3451  114.729  5.3451  -1.03  1.39   0.13  0.41   -9.741699      3.712904 
1 1 1 -27 9  2  o 87.867  1.7701 85.164  63.100  63.100  63.712   4.3429  92.298   4.3429  1.38   2.72   0.28  -0.38  -16.26711      3.540219 
1 1 1 -27 9  3  o 171.901 1.9863 167.544 96.200  96.200  276.179  9.6403  316.888  9.6403  -0.14  1.31   0.17  0.04   -11.84071      3.972541 
1 1 1 -27 9  4  o 131.011 1.8299 127.665 283.600 283.600 178.774  6.7768  165.316  6.7768  0.08   -0.31  0.05  0.02   5.136292       3.659773 
1 1 1 -27 9  5  o 98.892  1.5530 94.713  315.800 315.800 95.496   4.3429  100.411  4.3429  0.28   -0.28  -0.01 0.32   -2.485329      3.106036 
1 1 1 -27 9  6  o 175.208 2.2249 170.832 51.100  51.100  313.404  11.024  302.475  11.024  0.23   0.29   0.04  -0.21  3.118835       4.449727 
1 1 1 -27 9  7  f 115.490 1.8076 112.191 130.100 130.100 150.856  5.8701  117.497  5.8701  -1.90  2.25   0.10  0.56   14.44239       3.615184 
1 1 1 -27 9  8  o 164.352 1.9200 160.161 247.700 247.700 267.112  8.9244  274.461  8.9244  -0.05  -0.12  0.03  -0.03  -2.235916      3.839901 
1 1 1 -27 9  9  o 140.265 2.1674 136.720 180.000 180.000 207.552  8.5903  187.460  8.5903  -0.25  0.00   -0.02 0.00   7.162094       4.334808 
1 1 1 -27 9  10 o 105.610 1.9359 102.426 45.400  45.400  105.088  5.7746  118.785  5.7746  0.33   0.33   0.00  -0.07  -6.484581      3.871817 
1 1 1 -27 9  11 o 63.875  2.1462 59.627  310.500 310.500 49.633   3.8179  33.073   3.8179  0.81   -0.95  0.02  0.14   12.96307       4.292424 
1 1 1 -27 9  12 o 31.370  4.7922 24.461  0.0000  0.0000  9.9266   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 9  13 o 151.341 2.2423 147.493 332.000 332.000 239.193  9.5925  220.915  9.5925  0.48   -0.26  -0.07 0.10   6.038773       4.484563 
1 1 1 -27 9  14 o 161.640 2.1507 157.565 178.500 178.500 256.899  9.8312  267.732  9.8312  -0.30  0.01   -0.12 0.01   -3.351089      4.301400 
1 1 1 -27 9  15 o 73.364  1.7508 68.799  134.700 134.700 50.444   3.6270  57.603   3.6270  -0.25  0.25   0.00  0.06   -4.878845      3.501662 
1 1 1 -27 9  16 o 127.602 1.9703 124.355 353.100 353.100 164.553  7.1109  162.214  7.1109  0.08   -0.01  -0.10 0.02   0.9163132      3.940582 
1 1 1 -27 9  17 o 30.885  5.6157 11.370  0.0000  0.0000  9.9743   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 9  18 o 91.057  2.2631 87.747  148.900 148.900 87.860   5.8223  78.936   5.8223  -0.40  0.24   -0.05 0.10   4.900429       4.526258 
1 1 1 -27 9  19 o 47.032  3.0665 43.510  293.100 293.100 19.710   4.0565  25.103   4.0565  0.18   -0.43  0.08  0.08   -5.733147      6.132957 
1 1 1 -27 9  20 o 73.318  2.4529 70.372  155.700 155.700 65.382   5.0110  43.906   5.0110  -2.62  1.18   -0.36 0.40   14.64563       4.905790 
1 1 1 -27 9  21 f 71.195  2.6842 68.223  127.500 127.500 55.169   5.3928  47.247   5.3928  -0.30  0.40   0.03  0.12   5.563736       5.368412 
1 1 1 -27 9  22 o 23.173  7.5931 14.690  0.0000  0.0000  5.3928   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 9  23 o 54.495  6.4806 51.625  0.0000  0.0000  30.543   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 9  24 o 46.375  10.662 36.917  0.0000  0.0000  23.957   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 9  25 o 28.772  12.639 21.158  0.0000  0.0000  -0.3818  13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 9  26 o 33.213  14.273 26.749  0.0000  0.0000  4.1997   17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 9  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 9  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 10 1  o 131.244 1.9683 127.930 195.400 195.400 180.063  7.3018  165.555  7.3018  -0.43  -0.12  -0.08 -0.05  5.527130       3.936606 
1 1 1 -27 10 2  o 34.185  2.7687 29.365  67.900  67.900  12.551   2.6725  10.977   2.6725  0.06   0.15   0.06  -0.06  2.303478       5.537499 
1 1 1 -27 10 3  o 74.940  1.8046 71.532  161.600 161.600 60.323   3.8179  52.401   3.8179  -0.35  0.12   -0.05 0.04   5.285683       3.609181 
1 1 1 -27 10 4  o 75.936  1.6300 70.939  264.400 264.400 51.399   3.4839  64.523   3.4839  -0.17  -1.74  0.52  -0.10  -8.641510      3.259907 
1 1 1 -27 10 5  o 120.041 1.7598 116.995 148.700 148.700 154.006  5.9655  135.155  5.9655  -0.53  0.32   -0.04 0.07   7.851913       3.519660 
1 1 1 -27 10 6  o 70.043  1.8120 63.539  336.500 336.500 44.956   3.5793  53.594   3.5793  0.48   -0.21  -0.07 0.07   -6.166267      3.623954 
1 1 1 -27 10 7  o 129.948 1.8051 126.675 357.100 357.100 166.128  6.6336  172.475  6.6336  0.12   -0.01  -0.03 0.00   -2.442230      3.610157 
1 1 1 -27 10 8  o 116.979 1.6891 114.187 69.600  69.600  130.525  5.5837  143.936  5.5837  0.37   1.00   0.34  -0.30  -5.732010      3.378253 
1 1 1 -27 10 9  o 62.371  2.3696 55.440  156.400 156.400 34.027   4.1520  44.479   4.1520  -0.74  0.32   -0.10 0.11   -8.378510      4.739120 
1 1 1 -27 10 10 o 115.658 1.9881 112.682 122.700 122.700 124.512  6.4905  144.270  6.4905  -0.73  1.14   0.15  0.32   -8.541473      3.976260 
1 1 1 -27 10 11 o 59.459  2.1865 54.384  168.700 168.700 29.064   3.6270  42.570   3.6270  -2.62  0.52   -0.65 0.27   -11.35733      4.372900 
1 1 1 -27 10 12 o 153.258 2.0266 149.421 30.900  30.900  243.488  8.7812  228.073  8.7812  0.56   0.33   -0.10 -0.18  5.029083       4.053156 
1 1 1 -27 10 13 o 121.707 2.1239 118.546 9.8000  9.8000  157.585  7.3018  140.118  7.3018  0.51   0.09   -0.06 -0.02  7.175835       4.247803 
1 1 1 -27 10 14 o 34.890  3.3881 30.903  298.600 298.600 11.740   3.3407  12.885   3.3407  0.09   -0.17  0.15  0.24   -1.641434      6.776192 
1 1 1 -27 10 15 o 120.922 1.7617 117.690 157.000 157.000 157.633  6.0132  136.109  6.0132  -1.67  0.71   -0.32 0.33   8.899780       3.523475 
1 1 1 -27 10 16 f 105.041 1.7909 102.022 161.700 161.700 122.985  5.2974  99.027   5.2974  -2.05  0.68   -0.32 0.24   11.40389       3.581855 
1 1 1 -27 10 17 o 33.849  2.9060 2.7672  161.100 161.100 12.933   2.7680  10.261   2.7680  -0.51  0.17   -0.24 0.18   3.947771       5.811970 
1 1 1 -27 10 18 o 25.648  5.8091 20.459  0.0000  0.0000  6.9677   2.9112  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 10 19 f 112.557 2.3114 109.706 226.000 226.000 146.370  7.3018  109.956  7.3018  -0.53  -0.55  0.00  -0.03  16.17558       4.622832 
1 1 1 -27 10 20 o 65.468  4.1916 59.852  0.0000  0.0000  43.333   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 10 21 o 89.407  2.6045 86.786  289.100 289.100 81.608   6.5859  79.747   6.5859  0.04   -0.10  0.13  0.10   1.040878       5.208993 
1 1 1 -27 10 22 o 57.093  7.3559 53.440  0.0000  0.0000  33.789   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 10 23 o 47.929  7.0199 13.224  0.0000  0.0000  23.767   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 10 24 o 79.066  6.6999 75.440  0.0000  0.0000  64.714   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 10 25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 10 26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 11 1  o 91.244  1.8139 86.592  357.000 357.000 79.413   4.6770  87.669   4.6770  0.15   -0.01  -0.01 0.00   -4.524261      3.627797 
1 1 1 -27 11 2  o 34.857  2.4676 29.511  181.500 181.500 16.465   2.3385  8.5903   2.3385  -1.72  -0.04  -0.32 -0.02  11.29545       4.935279 
1 1 1 -27 11 3  o 132.155 2.1706 128.798 226.100 226.100 177.247  8.1131  173.477  8.1131  -0.05  -0.06  0.00  -0.04  1.426437       4.341163 
1 1 1 -27 11 4  o 93.595  1.7165 89.049  263.600 263.600 94.780   4.5338  81.131   4.5338  -0.09  -0.81  0.13  -0.03  7.291542       3.433050 
1 1 1 -27 11 5  o 65.102  1.9182 58.531  202.600 202.600 43.333   3.5316  41.711   3.5316  -0.02  -0.01  -0.00 -0.00  1.246208       3.836339 
1 1 1 -27 11 6  o 119.784 2.0461 116.546 327.800 327.800 154.053  6.9200  134.296  6.9200  1.42   -0.89  -0.22 0.45   8.247238       4.092264 
1 1 1 -27 11 7  o 25.678  6.1187 9.9650  0.0000  0.0000  6.9677   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 11 8  f 98.027  1.9354 95.115  154.100 154.100 86.858   5.3451  106.472  5.3451  -1.76  0.86   -0.28 0.35   -10.00470      3.870725 
1 1 1 -27 11 9  o 20.024  6.7915 12.521  0.0000  0.0000  3.8179   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 11 10 o 101.243 1.9502 98.691  124.400 124.400 104.897  5.5837  100.889  5.5837  -0.05  0.07   0.01  0.02   1.979805       3.900374 
1 1 1 -27 11 11 o 168.372 2.0156 164.075 93.400  93.400  296.748  9.5925  272.791  9.5925  -0.05  0.81   0.16  0.02   7.114441       4.031240 
1 1 1 -27 11 12 o 99.039  1.5832 96.231  320.000 320.000 82.944   4.3906  115.015  4.3906  3.48   -2.92  -0.14 0.81   -16.19093      3.166380 
1 1 1 -27 11 13 o 106.689 1.8320 103.996 152.700 152.700 130.573  5.4883  98.932   5.4883  -2.87  1.48   -0.31 0.44   14.82867       3.663954 
1 1 1 -27 11 14 o 142.880 1.9190 139.199 153.700 153.700 223.874  7.7313  186.887  7.7313  -1.62  0.80   -0.14 0.18   12.94312       3.837993 
1 1 1 -27 11 15 o 86.169  1.9390 83.331  217.700 217.700 76.454   4.7247  72.731   4.7247  -0.33  -0.26  -0.11 -0.43  2.159996       3.878029 
1 1 1 -27 11 16 o 59.313  2.4480 55.330  297.100 297.100 42.093   4.0565  29.350   4.0565  0.60   -1.18  0.12  0.17   10.74154       4.895959 
1 1 1 -27 11 17 o 44.222  2.9802 39.778  109.000 109.000 14.842   3.6270  25.389   3.6270  -0.60  1.74   0.32  0.25   -11.92519      5.960496 
1 1 1 -27 11 18 o 134.851 2.1126 131.400 325.300 325.300 204.545  8.0176  162.501  8.0176  1.88   -1.30  -0.09 0.25   15.58937       4.225268 
1 1 1 -27 11 19 o 17.684  6.7253 6.9295  0.0000  0.0000  2.3385   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 11 20 o 187.118 2.8144 182.381 70.700  70.700  364.851  14.890  343.088  14.890  0.14   0.41   0.07  -0.05  5.815079       5.628825 
1 1 1 -27 11 21 o 57.469  3.9861 53.977  0.0000  0.0000  33.407   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 11 22 o 55.740  5.9077 50.901  0.0000  0.0000  31.927   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 11 23 o 26.804  10.702 12.942  0.0000  0.0000  4.9633   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 11 24 o 14.344  6.9864 4.2288  0.0000  0.0000  -10.8811 6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 11 25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -27 12 1  o 96.988  1.6701 93.235  222.300 222.300 94.398   4.5815  94.255   4.5815  -0.01  -0.01  -0.02 -0.22  0.7381439E-01  3.340239 
1 1 1 -27 12 2  o 79.242  1.7466 76.476  140.100 140.100 61.182   3.9134  64.809   3.9134  -0.29  0.24   -0.05 0.29   -2.288589      3.493157 
1 1 1 -27 12 3  o 178.776 2.0866 174.305 321.300 321.300 331.062  10.547  311.066  10.547  0.62   -0.50  -0.05 0.24   5.592590       4.173169 
1 1 1 -27 12 4  o 153.898 1.9882 149.979 14.000  14.000  272.266  8.5903  205.595  8.5903  5.16   1.28   -0.63 -0.34  21.66061       3.976405 
1 1 1 -27 12 5  o 150.301 2.0800 146.441 8.6000  8.6000  241.579  8.8290  212.611  8.8290  1.25   0.19   -0.20 -0.06  9.636841       4.160089 
1 1 1 -27 12 6  o 62.759  2.3135 59.095  241.800 241.800 38.036   4.1043  41.186   4.1043  -0.10  -0.19  0.06  -0.08  -2.509415      4.627031 
1 1 1 -27 12 7  o 62.339  1.9636 55.926  115.800 115.800 44.717   3.4361  33.693   3.4361  -0.51  1.06   0.13  0.16   8.842175       3.927115 
1 1 1 -27 12 8  o 79.254  2.1589 75.776  349.600 349.600 56.792   4.8201  69.773   4.8201  1.42   -0.26  -0.36 0.14   -8.189499      4.317821 
1 1 1 -27 12 9  o 99.074  1.9250 96.682  144.500 144.500 101.127  5.3928  96.021   5.3928  -0.35  0.25   -0.11 0.31   2.577103       3.849921 
1 1 1 -27 12 10 o 46.362  3.1347 24.970  351.900 351.900 20.378   4.1043  23.146   4.1043  0.32   -0.05  -0.20 0.06   -2.985176      6.269472 
1 1 1 -27 12 11 o 82.087  1.7275 79.152  249.000 249.000 70.154   4.0088  65.143   4.0088  -0.08  -0.20  0.04  -0.03  3.052261       3.455031 
1 1 1 -27 12 12 o 124.620 1.7195 121.465 342.800 342.800 155.533  6.0610  156.201  6.0610  0.01   -0.00  -0.00 0.00   -0.2680740     3.439042 
1 1 1 -27 12 13 o 65.267  1.8806 59.415  109.500 109.500 36.032   3.4361  50.110   3.4361  -0.76  2.13   0.39  0.32   -10.78547      3.761117 
1 1 1 -27 12 14 o 64.058  2.1119 60.386  318.200 318.200 44.479   3.8179  38.179   3.8179  0.30   -0.27  -0.01 0.08   4.917088       4.223755 
1 1 1 -27 12 15 o 65.128  2.0779 61.448  307.700 307.700 46.245   3.8179  39.229   3.8179  0.42   -0.54  0.05  0.19   5.385902       4.155855 
1 1 1 -27 12 16 o 49.860  3.7808 45.765  0.0000  0.0000  25.103   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 12 17 o 67.245  2.4843 63.861  64.800  64.800  46.340   4.7247  44.861   4.7247  0.06   0.12   0.14  -0.17  1.100037       4.968659 
1 1 1 -27 12 18 o 26.587  7.7156 20.328  0.0000  0.0000  7.5404   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 12 19 o 91.066  2.7111 88.140  99.500  99.500  101.843  6.8723  67.625   6.8723  -0.50  2.98   0.37  0.13   18.78750       5.422149 
1 1 1 -27 12 20 o 30.498  7.3517 21.313  0.0000  0.0000  10.070   4.4383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 12 21 o 38.393  9.6893 33.962  0.0000  0.0000  16.417   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 12 22 o 95.752  5.3081 90.013  0.0000  0.0000  93.826   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 13 1  o 136.883 2.1709 133.500 351.700 351.700 196.385  8.3994  180.683  8.3994  0.98   -0.14  -0.36 0.11   5.735275       4.341830 
1 1 1 -27 13 2  o 75.989  1.8430 72.743  41.300  41.300  58.032   3.9611  57.937   3.9611  0.00   0.00   -0.01 -0.08  0.6280518E-01  3.685938 
1 1 1 -27 13 3  o 66.164  1.8657 61.886  47.500  47.500  47.342   3.4839  40.709   3.4839  0.43   0.47   0.02  -0.18  5.013073       3.731316 
1 1 1 -27 13 4  o 130.269 2.0489 126.948 122.600 122.600 180.206  7.5404  161.212  7.5404  -0.42  0.66   0.06  0.13   7.290359       4.097768 
1 1 1 -27 13 5  o 87.061  2.1769 84.625  137.200 137.200 83.040   5.3451  69.725   5.3451  -1.12  1.04   -0.04 0.51   7.646973       4.353870 
1 1 1 -27 13 6  f 106.250 1.8597 103.487 346.100 346.100 107.952  5.5837  118.928  5.5837  0.72   -0.18  -0.21 0.11   -5.165428      3.719327 
1 1 1 -27 13 7  o 76.583  2.1569 73.406  170.800 170.800 68.532   4.6292  50.158   4.6292  -1.68  0.27   -0.24 0.08   11.99593       4.313799 
1 1 1 -27 13 8  o 95.520  1.9801 92.235  62.100  62.100  87.383   5.3451  96.116   5.3451  0.28   0.53   0.11  -0.17  -4.571556      3.960218 
1 1 1 -27 13 9  o 75.147  2.0046 70.390  309.400 309.400 62.041   4.2474  51.733   4.2474  0.65   -0.79  0.05  0.26   6.858795       4.009182 
1 1 1 -27 13 10 o 33.005  4.1932 11.179  0.0000  0.0000  11.024   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 13 11 o 49.445  2.0828 46.018  341.500 341.500 25.532   2.9112  23.671   2.9112  0.35   -0.12  -0.39 0.29   1.882145       4.165525 
1 1 1 -27 13 12 o 98.232  1.7007 95.739  188.900 188.900 95.162   4.7247  98.598   4.7247  -0.14  -0.02  -0.07 -0.02  -1.749001      3.401399 
1 1 1 -27 13 13 f 11.609  5.1073 5.0564  0.0000  0.0000  -0.5727  2.2908  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 13 14 o 55.835  2.3874 52.067  60.400  60.400  31.498   3.7702  31.355   3.7702  0.01   0.01   0.07  -0.12  0.1282158      4.774708 
1 1 1 -27 13 15 o 27.574  4.9382 12.827  0.0000  0.0000  7.9699   2.6248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 13 16 o 110.795 2.1479 108.005 244.900 244.900 120.265  6.7291  127.089  6.7291  -0.08  -0.16  0.03  -0.03  -3.079811      4.295849 
1 1 1 -27 13 17 o 131.580 2.2185 128.264 13.000  13.000  174.432  8.2563  174.527  8.2563  0.00   0.00   -0.13 -0.06  -0.3628540E-01 4.436904 
1 1 1 -27 13 18 o 52.592  4.7640 44.617  0.0000  0.0000  28.157   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 13 19 o 17.485  6.9804 9.4741  0.0000  0.0000  1.7658   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 14 1  o 134.857 1.9793 131.503 132.100 132.100 193.426  7.5404  172.523  7.5404  -0.76  0.85   0.03  0.26   7.750107       3.958618 
1 1 1 -27 14 2  o 27.978  5.1388 23.960  0.0000  0.0000  8.2085   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 14 3  o 89.641  2.1512 87.256  175.800 175.800 100.555  5.3451  63.282   5.3451  -1.48  0.11   -0.06 0.01   20.78982       4.302420 
1 1 1 -27 14 4  o 43.340  4.0743 23.775  0.0000  0.0000  18.994   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 14 5  o 34.102  4.4783 26.166  0.0000  0.0000  11.788   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 14 6  o 33.835  5.0073 28.600  0.0000  0.0000  11.645   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 14 7  o 61.624  1.9444 54.665  313.600 313.600 38.991   3.3884  37.368   3.3884  0.07   -0.08  0.00  0.08   1.316555       3.888739 
1 1 1 -27 14 8  o 22.143  5.9190 8.9017  0.0000  0.0000  5.2019   2.6725  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 14 9  o 44.679  2.7543 41.504  15.400  15.400  24.053   3.4361  16.656   3.4361  0.44   0.12   -0.04 -0.02  8.278118       5.508665 
1 1 1 -27 14 10 o 111.527 1.6362 108.349 47.900  47.900  132.530  5.1542  117.497  5.1542  0.42   0.46   0.01  -0.09  6.739647       3.272354 
1 1 1 -27 14 11 o 88.890  1.6532 85.717  241.100 241.100 75.213   4.1520  83.613   4.1520  -0.08  -0.14  0.01  -0.01  -4.724602      3.306342 
1 1 1 -27 14 12 o 82.201  1.7712 78.016  283.800 283.800 61.660   4.1043  74.450   4.1043  0.30   -1.21  0.25  0.13   -7.779785      3.542467 
1 1 1 -27 14 13 o 53.808  2.2908 49.628  215.700 215.700 30.496   3.4839  27.919   3.4839  -0.18  -0.13  -0.04 -0.11  2.394703       4.581613 
1 1 1 -27 14 14 o 104.404 1.9557 100.452 341.800 341.800 108.143  5.7746  111.197  5.7746  0.16   -0.05  -0.13 0.10   -1.462753      3.911326 
1 1 1 -27 14 15 o 65.426  2.1944 61.199  218.200 218.200 54.835   3.9611  32.834   3.9611  -1.16  -0.91  -0.02 -0.09  16.81352       4.388711 
1 1 1 -27 14 16 o 139.966 2.2747 136.391 69.500  69.500  178.679  8.9721  217.574  8.9721  0.34   0.92   0.05  -0.04  -13.89447      4.549496 
1 1 1 -27 15 1  o 53.824  3.8127 49.516  0.0000  0.0000  29.303   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 15 2  o 56.672  3.3684 53.724  0.0000  0.0000  32.405   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 15 3  o 60.065  3.1782 55.559  0.0000  0.0000  36.366   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 15 4  o 77.340  2.2503 73.189  343.100 343.100 63.998   4.9156  56.696   4.9156  0.23   -0.07  -0.03 0.02   4.720573       4.500518 
1 1 1 -27 15 5  o 62.161  2.0187 58.941  91.700  91.700  43.477   3.5316  34.552   3.5316  -0.01  0.19   0.01  0.00   7.178513       4.037500 
1 1 1 -27 15 6  o 86.901  1.8614 84.612  92.200  92.200  88.146   4.5338  64.618   4.5338  -0.03  0.71   0.03  0.00   13.53728       3.722884 
1 1 1 -27 15 7  o 41.384  3.8056 37.894  0.0000  0.0000  17.324   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -27 15 8  o 73.959  1.8479 70.223  170.200 170.200 55.026   3.8657  54.978   3.8657  -0.00  0.00   -0.03 0.01   0.3226471E-01  3.695851 
1 1 1 -27 15 9  o 53.632  2.1405 49.716  308.300 308.300 30.114   3.2452  27.871   3.2452  0.07   -0.08  0.01  0.03   2.091129       4.281101 
1 1 1 -27 15 10 o 51.628  2.3991 44.283  206.000 206.000 30.257   3.4839  23.767   3.4839  -0.46  -0.23  -0.06 -0.07  6.285755       4.798131 
1 1 1 -26 0  1  o 89.672  3.2827 89.611  0.0000  0.0000  80.797   5.8701  80.797   5.8701  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  2  o 56.521  3.9656 49.462  0.0000  0.0000  32.452   4.4383  32.452   4.4383  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  3  o 143.189 3.3871 143.142 0.0000  0.0000  205.548  9.6880  205.548  9.6880  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  4  o 35.532  5.1493 25.237  0.0000  0.0000  13.124   3.5316  13.124   3.5316  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  5  o 240.194 4.6732 240.194 0.0000  0.0000  578.511  22.430  578.511  22.430  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  6  o 135.835 4.0307 135.835 0.0000  0.0000  185.217  10.929  185.217  10.929  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  7  o 206.532 4.4180 206.532 0.0000  0.0000  427.751  18.231  427.751  18.231  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  8  o 40.949  5.7345 27.996  0.0000  0.0000  17.324   4.5815  17.324   4.5815  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  9  f 129.751 3.0751 129.751 0.0000  0.0000  168.752  7.9699  168.752  7.9699  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  10 o 155.495 3.6722 155.495 0.0000  0.0000  242.438  11.406  242.438  11.406  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  11 o 139.177 3.2788 139.177 0.0000  0.0000  194.189  9.1153  194.189  9.1153  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  12 o 140.889 3.6298 140.838 0.0000  0.0000  199.105  10.213  199.105  10.213  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  13 o 283.612 4.9337 283.612 0.0000  0.0000  806.632  27.966  806.632  27.966  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  14 o 118.421 3.1484 118.421 0.0000  0.0000  140.643  7.4450  140.643  7.4450  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  15 o 221.744 4.0276 221.744 0.0000  0.0000  492.894  17.849  492.894  17.849  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  16 o 97.985  3.8853 93.044  0.0000  0.0000  96.594   7.5881  96.594   7.5881  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  17 o 83.863  2.8813 83.763  0.0000  0.0000  70.632   4.8201  70.632   4.8201  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  18 o 113.629 3.2609 113.605 0.0000  0.0000  129.571  7.3972  129.571  7.3972  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  19 o 74.690  3.6608 74.688  0.0000  0.0000  56.267   5.4405  56.267   5.4405  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  20 o 68.343  3.5466 66.705  0.0000  0.0000  47.151   4.8201  47.151   4.8201  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  21 o 45.088  5.9876 40.186  0.0000  0.0000  21.476   5.2496  21.476   5.2496  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  22 o 44.259  6.1862 43.730  0.0000  0.0000  20.283   5.3451  20.283   5.3451  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  23 o 183.545 3.9432 183.545 0.0000  0.0000  338.125  14.460  338.125  14.460  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  24 o 272.363 5.3752 272.363 0.0000  0.0000  746.261  29.255  746.261  29.255  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  25 o 20.101  12.077 15.110  0.0000  0.0000  4.6292   8.5426  4.6292   8.5426  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  26 o 113.919 5.5156 113.919 0.0000  0.0000  131.480  12.504  131.480  12.504  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  27 o 47.618  8.0994 47.444  0.0000  0.0000  24.578   7.1109  24.578   7.1109  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  28 o 45.272  20.979 39.842  0.0000  0.0000  32.596   20.855  32.596   20.855  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  29 o 29.527  19.290 28.959  0.0000  0.0000  3.0066   27.012  3.0066   27.012  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -26 0  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 0  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 0  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 0  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 0  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 0  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 0  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 1  1  o 310.195 2.8837 302.285 135.200 135.200 990.084  25.294  939.353  25.294  -0.54  0.54   -0.00 0.15   8.177246       5.767363 
1 1 1 -26 1  2  o 115.180 1.9061 106.833 352.200 352.200 126.326  6.2041  139.450  6.2041  1.43   -0.20  -0.74 0.21   -5.697197      3.812285 
1 1 1 -26 1  3  o 69.452  1.9326 64.951  200.500 200.500 55.074   3.7702  41.949   3.7702  -0.63  -0.24  -0.05 -0.04  9.448296       3.865266 
1 1 1 -26 1  4  o 117.140 1.7000 111.239 106.800 106.800 134.343  5.6314  140.357  5.6314  -0.06  0.19   0.05  0.04   -2.566696      3.399999 
1 1 1 -26 1  5  o 253.832 2.5427 247.307 105.800 105.800 607.337  18.231  684.888  18.231  -0.50  1.76   0.18  0.11   -15.27617      5.085451 
1 1 1 -26 1  6  o 100.783 1.7922 95.909  137.600 137.600 98.073   5.1065  105.327  5.1065  -0.52  0.47   -0.04 0.44   -3.598854      3.584492 
1 1 1 -26 1  7  o 126.125 1.6207 121.876 286.200 286.200 168.418  5.7746  150.235  5.7746  0.31   -1.08  0.23  0.14   7.208298       3.241452 
1 1 1 -26 1  8  o 94.286  1.7539 81.260  229.300 229.300 90.008   4.6770  87.955   4.6770  -0.05  -0.06  0.01  -0.06  1.088257       3.507708 
1 1 1 -26 1  9  o 154.666 1.7346 150.091 200.800 200.800 237.761  7.5881  241.102  7.5881  -0.06  -0.02  -0.03 -0.03  -1.079956      3.469226 
1 1 1 -26 1  10 o 156.466 1.8872 152.149 310.100 310.100 242.916  8.3517  247.258  8.3517  0.13   -0.15  0.04  0.24   -1.387817      3.774452 
1 1 1 -26 1  11 o 159.818 1.7812 155.500 58.000  58.000  283.529  8.0176  229.266  8.0176  1.98   3.17   0.25  -0.50  16.97623       3.562404 
1 1 1 -26 1  12 o 290.136 2.6304 282.719 248.200 248.200 808.351  21.571  879.746  21.571  -0.62  -1.56  0.21  -0.20  -12.30377      5.260814 
1 1 1 -26 1  13 o 237.443 2.0831 231.398 102.600 102.600 585.097  13.983  544.388  13.983  -0.25  1.13   0.21  0.10   8.572327       4.166236 
1 1 1 -26 1  14 o 64.980  2.0897 58.715  13.100  13.100  47.772   3.8179  37.129   3.8179  0.55   0.13   -0.06 -0.03  8.189083       4.179499 
1 1 1 -26 1  15 o 102.779 1.4729 99.834  13.800  13.800  90.819   4.2474  121.744  4.2474  3.41   0.84   -0.60 -0.32  -15.04454      2.945788 
1 1 1 -26 1  16 o 138.396 1.6863 134.754 260.000 260.000 206.836  6.5859  177.199  6.5859  -0.25  -1.42  0.22  -0.08  10.70720       3.372509 
1 1 1 -26 1  17 o 43.168  2.3609 30.624  60.700  60.700  16.274   2.8634  21.237   2.8634  0.43   0.77   0.20  -0.32  -5.748810      4.721731 
1 1 1 -26 1  18 o 116.141 1.6302 111.956 257.300 257.300 144.795  5.3451  125.610  5.3451  -0.24  -1.08  0.21  -0.10  8.259392       3.260456 
1 1 1 -26 1  19 o 156.061 1.8641 152.022 150.500 150.500 224.876  8.2085  263.723  8.2085  -2.21  1.25   -0.30 0.49   -12.44626      3.728158 
1 1 1 -26 1  20 o 28.035  3.8869 4.3608  34.300  34.300  6.2519   3.0066  10.070   3.0066  0.04   0.02   -0.00 -0.00  -7.228609      7.773866 
1 1 1 -26 1  21 o 100.639 1.8116 97.654  184.800 184.800 97.882   5.1542  105.088  5.1542  -0.56  -0.05  -0.33 -0.06  -3.580292      3.623149 
1 1 1 -26 1  22 o 115.070 1.8629 111.242 297.000 297.000 128.569  6.0610  136.825  6.0610  0.16   -0.31  0.08  0.11   -3.587486      3.725817 
1 1 1 -26 1  23 o 83.434  1.9235 79.847  126.000 126.000 73.734   4.5338  65.907   4.5338  -0.28  0.38   0.04  0.14   4.690384       3.846961 
1 1 1 -26 1  24 o 144.429 2.4890 140.833 94.500  94.500  214.902  10.165  204.116  10.165  -0.03  0.33   0.13  0.02   3.733871       4.978008 
1 1 1 -26 1  25 o 68.427  3.3927 64.190  312.300 312.300 37.273   6.4428  58.319   6.4428  0.81   -0.89  0.01  0.13   -15.37875      6.785401 
1 1 1 -26 1  26 o 34.123  7.4773 26.236  0.0000  0.0000  12.361   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 1  27 o 109.610 4.6370 106.817 0.0000  0.0000  121.267  10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 1  28 o 196.289 6.5889 191.322 0.0000  0.0000  393.390  25.866  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 1  29 f 80.676  10.293 76.205  0.0000  0.0000  68.484   16.608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 1  30 o 48.240  16.492 41.579  0.0000  0.0000  26.582   19.137  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 1  31 o 33.469  15.377 13.614  0.0000  0.0000  -9.6403  23.671  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 1  32 o 30.216  13.922 26.717  0.0000  0.0000  -9.2107  19.567  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 1  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 1  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 1  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 1  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 2  1  o 148.301 1.8205 143.131 52.300  52.300  217.956  7.6359  222.346  7.6359  0.07   0.10   0.02  -0.07  -1.480316      3.640954 
1 1 1 -26 2  2  o 75.709  1.8027 71.726  64.000  64.000  47.963   3.8179  67.625   3.8179  0.99   2.03   0.22  -0.28  -12.98544      3.605466 
1 1 1 -26 2  3  o 45.038  2.1796 35.426  116.900 116.900 18.517   2.7680  22.192   2.7680  -0.48  0.95   0.53  0.73   -4.079586      4.359180 
1 1 1 -26 2  4  o 84.871  1.6120 79.539  164.000 164.000 68.389   3.8657  75.881   3.8657  -0.65  0.19   -0.22 0.14   -4.414146      3.223945 
1 1 1 -26 2  5  o 77.574  1.8539 52.463  354.000 354.000 65.477   4.0565  55.217   4.0565  0.86   -0.09  -0.20 0.04   6.613480       3.707741 
1 1 1 -26 2  6  o 218.416 2.4653 212.968 226.000 226.000 462.637  15.224  493.419  15.224  -0.87  -0.90  0.02  -0.46  -7.046661      4.930592 
1 1 1 -26 2  7  o 117.722 1.8220 113.569 275.700 275.700 131.862  6.0610  145.749  6.0610  0.16   -1.57  0.82  0.17   -5.898537      3.644005 
1 1 1 -26 2  8  o 326.799 3.2450 318.478 61.400  61.400  1121.09  29.971  1022.63  29.971  0.73   1.34   0.10  -0.16  15.06357       6.490051 
1 1 1 -26 2  9  o 45.872  2.4846 39.850  142.100 142.100 26.630   3.1498  16.178   3.1498  -1.21  0.94   -0.06 0.25   11.39218       4.969274 
1 1 1 -26 2  10 o 118.139 1.7996 115.146 12.800  12.800  140.643  6.0132  138.782  6.0132  0.02   0.00   -0.01 -0.00  0.7877426      3.599220 
1 1 1 -26 2  11 o 106.623 1.9288 101.249 235.100 235.100 130.191  5.7746  98.550   5.7746  -1.93  -2.76  0.21  -0.58  14.83780       3.857564 
1 1 1 -26 2  12 o 69.567  1.6990 62.294  175.600 175.600 50.588   3.3407  46.340   3.3407  -0.10  0.01   -0.01 0.00   3.052757       3.398042 
1 1 1 -26 2  13 o 183.317 1.9421 178.903 246.800 246.800 337.457  10.070  335.453  10.070  -0.04  -0.08  0.27  -0.28  0.5466919      3.884214 
1 1 1 -26 2  14 o 160.604 1.7236 156.311 11.800  11.800  250.456  7.8267  266.062  7.8267  0.27   0.06   -0.04 -0.02  -4.858475      3.447140 
1 1 1 -26 2  15 o 47.323  2.7446 42.204  335.000 335.000 26.773   3.6270  18.517   3.6270  0.21   -0.10  -0.01 0.01   8.723248       5.489116 
1 1 1 -26 2  16 o 204.286 1.9915 199.247 262.800 262.800 433.048  11.502  403.078  11.502  -0.13  -1.04  0.28  -0.07  7.335480       3.983000 
1 1 1 -26 2  17 o 168.990 1.7374 164.843 29.800  29.800  288.826  8.3040  283.004  8.3040  0.22   0.13   -0.14 -0.25  1.722687       3.474784 
1 1 1 -26 2  18 o 153.823 2.0196 148.343 95.300  95.300  227.310  8.7812  246.924  8.7812  -0.08  0.80   0.23  0.04   -6.375702      4.039232 
1 1 1 -26 2  19 o 84.508  1.8212 80.123  51.600  51.600  77.313   4.3429  65.955   4.3429  0.71   0.90   0.09  -0.39  6.720253       3.642465 
1 1 1 -26 2  20 o 101.105 1.7380 96.348  97.200  97.200  108.620  4.9633  96.307   4.9633  -0.10  0.76   0.21  0.05   6.089134       3.475960 
1 1 1 -26 2  21 o 28.014  6.6496 8.7047  0.0000  0.0000  8.2563   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 2  22 o 64.120  2.2194 59.075  278.800 278.800 33.168   3.9611  50.158   3.9611  0.39   -2.54  0.55  0.17   -13.24836      4.438849 
1 1 1 -26 2  23 o 40.076  3.3344 22.783  35.700  35.700  12.074   3.6748  20.855   3.6748  0.35   0.25   -0.01 -0.03  -10.95585      6.668756 
1 1 1 -26 2  24 o 15.268  6.7941 8.7516  0.0000  0.0000  -1.5749  4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 2  25 o 116.343 2.4976 113.268 67.800  67.800  128.282  8.2085  143.936  8.2085  0.32   0.79   0.19  -0.19  -6.727295      4.995216 
1 1 1 -26 2  26 o 103.780 2.5904 100.047 274.600 274.600 116.399  7.5881  100.507  7.5881  0.08   -0.99  0.28  0.05   7.656631       5.180747 
1 1 1 -26 2  27 o 46.214  9.0488 11.423  0.0000  0.0000  22.812   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 2  28 o 49.954  15.922 44.719  0.0000  0.0000  28.396   17.897  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 2  29 o 49.301  16.676 42.922  0.0000  0.0000  27.298   19.567  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 2  30 o 71.413  11.662 68.421  0.0000  0.0000  55.169   16.656  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 2  31 o 83.488  10.718 80.053  0.0000  0.0000  74.736   17.897  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 2  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 2  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 2  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 2  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 3  1  o 109.681 1.5542 105.343 6.5000  6.5000  123.701  4.8201  117.115  4.8201  0.50   0.06   -0.29 -0.07  3.002296       3.108372 
1 1 1 -26 3  2  o 103.579 1.6227 97.397  76.900  76.900  121.553  4.7247  94.064   4.7247  0.28   1.20   0.08  -0.04  13.26958       3.245337 
1 1 1 -26 3  3  o 63.199  1.6032 56.619  215.700 215.700 38.132   2.8634  41.854   2.8634  -0.56  -0.41  -0.19 -0.57  -2.945045      3.206401 
1 1 1 -26 3  4  o 95.462  1.9622 90.823  52.100  52.100  117.544  5.1542  68.245   5.1542  4.51   5.79   0.24  -0.95  25.82115       3.924342 
1 1 1 -26 3  5  f 103.086 1.4903 94.249  251.100 251.100 102.273  4.3429  110.481  4.3429  -0.17  -0.51  0.15  -0.12  -3.981384      2.980612 
1 1 1 -26 3  6  o 303.685 3.1452 295.960 246.200 246.200 906.376  27.012  943.696  27.012  -0.24  -0.55  0.12  -0.13  -6.144562      6.290459 
1 1 1 -26 3  7  o 168.662 1.8123 164.453 27.900  27.900  271.311  8.6381  298.514  8.6381  1.20   0.63   -0.18 -0.27  -8.064270      3.624562 
1 1 1 -26 3  8  o 73.476  1.9405 64.627  203.000 203.000 66.480   3.9611  42.904   3.9611  -3.42  -1.45  -0.45 -0.47  16.04309       3.880916 
1 1 1 -26 3  9  o 125.554 1.6171 120.968 242.500 242.500 171.616  5.7269  144.508  5.7269  -1.14  -2.19  0.33  -0.47  10.79504       3.234269 
1 1 1 -26 3  10 o 220.215 2.2657 214.354 219.800 219.800 525.203  14.079  447.843  14.079  -2.94  -2.45  -0.12 -0.63  17.56477       4.531411 
1 1 1 -26 3  11 o 81.647  1.8190 74.584  326.800 326.800 68.341   4.1997  65.143   4.1997  0.20   -0.13  -0.07 0.16   1.958122       3.637957 
1 1 1 -26 3  12 o 70.362  1.7864 64.192  147.200 147.200 43.190   3.5316  56.362   3.5316  -0.67  0.43   -0.04 0.09   -9.360092      3.572745 
1 1 1 -26 3  13 o 84.794  1.6516 76.919  54.000  54.000  72.493   3.9611  71.443   3.9611  0.04   0.05   0.04  -0.12  0.6191101      3.303276 
1 1 1 -26 3  14 o 190.208 1.8629 185.460 7.9000  7.9000  364.755  10.022  359.744  10.022  0.19   0.03   -0.28 -0.08  1.317261       3.725821 
1 1 1 -26 3  15 o 200.094 2.0752 194.938 320.400 320.400 388.665  11.740  413.529  11.740  0.66   -0.54  -0.05 0.27   -6.213135      4.150307 
1 1 1 -26 3  16 o 166.958 2.0115 162.696 43.300  43.300  285.629  9.4971  272.791  9.4971  0.18   0.17   -0.00 -0.06  3.844635       4.023056 
1 1 1 -26 3  17 o 78.766  1.8001 71.915  127.700 127.700 64.046   4.0088  60.228   4.0088  -0.14  0.18   0.03  0.11   2.423592       3.600137 
1 1 1 -26 3  18 o 27.668  4.5304 12.573  267.900 267.900 7.2063   3.4839  8.8767   3.4839  -0.00  -0.11  0.05  -0.00  -2.910418      9.060829 
1 1 1 -26 3  19 o 112.574 1.8161 108.348 194.100 194.100 119.310  5.7746  134.773  5.7746  -0.90  -0.23  -0.22 -0.12  -6.867752      3.632256 
1 1 1 -26 3  20 o 67.835  2.3631 63.072  114.100 114.100 46.579   4.5338  45.720   4.5338  -0.01  0.03   0.03  0.03   0.6331787      4.726109 
1 1 1 -26 3  21 o 121.228 1.9890 118.110 130.500 130.500 128.807  6.7768  166.987  6.7768  -0.99  1.16   0.02  0.13   -15.74688      3.977933 
1 1 1 -26 3  22 o 84.807  2.0695 82.134  33.900  33.900  70.584   4.9633  73.638   4.9633  0.15   0.10   -0.05 -0.13  -1.800758      4.139019 
1 1 1 -26 3  23 o 180.255 2.0544 175.544 227.500 227.500 350.963  10.452  301.616  10.452  -1.76  -1.93  0.05  -0.53  13.68805       4.108844 
1 1 1 -26 3  24 o 77.723  2.8269 73.955  61.200  61.200  56.792   6.2041  64.857   6.2041  0.19   0.35   0.06  -0.09  -5.188545      5.653841 
1 1 1 -26 3  25 f 113.081 3.2535 109.572 28.200  28.200  125.848  10.404  132.100  10.404  0.18   0.10   -0.06 -0.10  -2.764320      6.507080 
1 1 1 -26 3  26 o 44.790  6.4995 37.423  0.0000  0.0000  20.426   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 3  27 o 68.947  5.8836 65.756  0.0000  0.0000  48.297   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 3  28 o 82.636  10.886 78.822  0.0000  0.0000  72.302   17.992  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 3  29 o 96.191  8.3104 93.508  0.0000  0.0000  96.021   15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 3  30 o 93.452  10.162 90.997  0.0000  0.0000  92.871   18.994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 3  31 o 74.466  13.751 70.308  0.0000  0.0000  63.664   19.710  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 3  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 3  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 3  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 3  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 4  1  o 135.283 1.7389 131.343 43.300  43.300  199.916  6.6336  167.177  6.6336  1.82   1.72   -0.03 -0.49  12.10008       3.477737 
1 1 1 -26 4  2  o 82.543  1.5753 77.614  91.700  91.700  71.443   3.6748  65.000   3.6748  -0.02  0.59   0.25  0.02   3.902687       3.150645 
1 1 1 -26 4  3  o 108.763 1.7220 100.773 292.400 292.400 119.453  5.2974  117.354  5.2974  0.08   -0.19  0.35  0.35   0.9653397      3.444094 
1 1 1 -26 4  4  o 82.040  1.6266 76.641  55.100  55.100  63.712   3.7702  71.109   3.7702  0.20   0.29   0.02  -0.06  -4.508324      3.253250 
1 1 1 -26 4  5  o 122.884 1.9289 119.438 236.700 236.700 165.984  6.6814  137.064  6.6814  -1.17  -1.78  0.16  -0.36  11.76754       3.857891 
1 1 1 -26 4  6  o 157.413 1.8665 153.592 61.300  61.300  237.046  8.3040  259.333  8.3040  0.59   1.08   0.19  -0.30  -7.079178      3.733011 
1 1 1 -26 4  7  o 97.110  1.9565 88.067  340.900 340.900 83.469   5.3451  106.043  5.3451  2.07   -0.72  -0.34 0.27   -11.62268      3.913025 
1 1 1 -26 4  8  f 135.704 1.6463 131.982 278.700 278.700 201.300  6.2996  168.084  6.2996  0.34   -2.21  0.35  0.11   12.23836       3.292513 
1 1 1 -26 4  9  o 54.838  2.1613 48.279  310.000 310.000 27.298   3.3407  33.073   3.3407  0.33   -0.40  0.02  0.12   -5.265186      4.322579 
1 1 1 -26 4  10 o 78.806  1.7841 74.620  338.600 338.600 68.675   3.9611  55.980   3.9611  1.11   -0.44  -0.22 0.20   8.054337       3.568154 
1 1 1 -26 4  11 o 160.071 1.7726 156.015 21.300  21.300  269.832  8.0176  243.488  8.0176  0.17   0.07   -0.00 -0.00  8.228760       3.545268 
1 1 1 -26 4  12 o 171.691 1.8899 167.229 241.600 241.600 276.275  9.1630  314.645  9.1630  -0.84  -1.55  0.19  -0.29  -11.17419      3.779783 
1 1 1 -26 4  13 o 250.767 2.3283 244.426 86.300  86.300  640.744  16.513  619.506  16.513  0.01   0.17   0.02  -0.00  4.234467       4.656668 
1 1 1 -26 4  14 o 203.844 2.1439 198.791 284.000 284.000 412.336  12.361  420.115  12.361  0.08   -0.31  0.36  0.19   -1.908066      4.287838 
1 1 1 -26 4  15 o 252.226 2.3683 245.821 55.800  55.800  647.329  16.894  627.810  16.894  0.14   0.21   0.02  -0.06  3.869400       4.736691 
1 1 1 -26 4  16 o 220.695 2.2412 215.121 228.500 228.500 505.684  13.983  470.750  13.983  -0.28  -0.31  0.01  -0.04  7.914536       4.482361 
1 1 1 -26 4  17 o 32.610  6.2234 20.134  0.0000  0.0000  11.072   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 4  18 o 121.764 1.7695 118.486 263.400 263.400 166.939  6.0610  131.098  6.0610  -0.30  -2.62  0.42  -0.10  14.71734       3.539072 
1 1 1 -26 4  19 o 41.574  3.1788 37.433  122.500 122.500 15.606   3.7225  19.233   3.7225  -0.16  0.25   0.04  0.09   -4.362141      6.357546 
1 1 1 -26 4  20 o 127.196 1.9244 123.378 14.500  14.500  156.296  6.9200  168.036  6.9200  0.43   0.11   -0.12 -0.06  -4.614967      3.848854 
1 1 1 -26 4  21 o 42.120  3.2047 25.975  35.100  35.100  14.747   3.7702  21.237   3.7702  0.48   0.34   -0.04 -0.11  -7.704674      6.409357 
1 1 1 -26 4  22 o 135.397 1.9710 131.859 312.300 312.300 174.288  7.5404  193.521  7.5404  0.67   -0.74  0.03  0.28   -7.102356      3.942019 
1 1 1 -26 4  23 o 109.141 2.2731 105.279 23.100  23.100  116.685  7.0154  122.460  7.0154  0.20   0.09   -0.07 -0.08  -2.645485      4.546188 
1 1 1 -26 4  24 o 94.776  2.6354 91.873  29.900  29.900  92.394   7.0632  88.242   7.0632  0.10   0.06   -0.02 -0.04  2.190437       5.270768 
1 1 1 -26 4  25 o 20.272  9.0062 11.076  0.0000  0.0000  -2.3385  7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 4  26 o 111.254 2.7964 107.873 347.600 347.600 134.009  8.7812  115.588  8.7812  1.14   -0.25  -0.28 0.13   8.279060       5.592792 
1 1 1 -26 4  27 o 42.837  7.6877 34.857  0.0000  0.0000  19.424   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 4  28 o 57.013  15.173 53.093  0.0000  0.0000  37.559   17.610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 4  29 o 98.428  9.5518 95.369  0.0000  0.0000  102.177  18.803  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 4  30 o 104.563 9.9955 101.915 0.0000  0.0000  116.160  20.903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 4  31 o 44.391  16.233 33.547  0.0000  0.0000  21.762   18.803  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 4  32 o 38.786  15.582 22.557  0.0000  0.0000  12.647   18.469  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 4  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 4  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 4  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 5  1  f 146.819 1.7843 141.851 104.300 104.300 201.587  7.3972  230.460  7.3972  -0.48  1.89   0.40  0.22   -9.832855      3.568632 
1 1 1 -26 5  2  o 148.428 1.9219 144.917 236.600 236.600 227.548  8.0654  213.708  8.0654  -0.58  -0.88  0.24  -0.56  4.662186       3.843731 
1 1 1 -26 5  3  o 75.375  1.6281 69.564  261.000 261.000 66.575   3.4361  47.915   3.4361  -0.41  -2.59  0.47  -0.15  12.37817       3.256298 
1 1 1 -26 5  4  o 95.244  1.8610 90.199  184.300 184.300 87.669   5.0110  94.016   5.0110  -0.27  -0.02  -0.08 -0.01  -3.332138      3.721988 
1 1 1 -26 5  5  o 105.968 1.6139 100.770 194.500 194.500 123.605  4.8201  101.700  4.8201  -1.06  -0.27  -0.11 -0.06  10.33581       3.227888 
1 1 1 -26 5  6  o 93.911  1.8192 88.202  232.500 232.500 81.226   4.8201  95.639   4.8201  -0.88  -1.15  0.11  -0.40  -7.673546      3.638423 
1 1 1 -26 5  7  o 232.262 2.5214 226.385 355.500 355.500 527.256  16.560  553.981  16.560  0.53   -0.04  -0.12 0.02   -5.753296      5.042817 
1 1 1 -26 5  8  o 166.459 2.0682 162.281 306.400 306.400 271.884  9.7357  283.099  9.7357  0.16   -0.22  0.03  0.09   -3.368744      4.136308 
1 1 1 -26 5  9  o 122.611 1.6797 117.273 341.000 341.000 155.771  5.8223  145.272  5.8223  0.08   -0.03  -0.00 0.00   4.281563       3.359326 
1 1 1 -26 5  10 o 95.725  1.6043 91.599  344.200 344.200 89.864   4.3429  93.587   4.3429  0.14   -0.04  -0.06 0.04   -1.944359      3.208532 
1 1 1 -26 5  11 o 133.585 1.6990 129.875 201.000 201.000 161.164  6.3950  197.005  6.3950  -2.27  -0.87  -0.32 -0.29  -13.41500      3.397926 
1 1 1 -26 5  12 f 39.543  2.6011 34.302  6.0000  6.0000  20.617   2.8157  11.406   2.8157  0.65   0.07   -0.05 -0.01  11.64651       5.202192 
1 1 1 -26 5  13 o 354.399 3.4147 345.397 37.700  37.700  1298.43  34.218  1224.93  34.218  0.61   0.48   -0.03 -0.12  10.36899       6.829494 
1 1 1 -26 5  14 o 145.939 1.8758 142.304 321.500 321.500 227.071  7.7313  199.916  7.7313  0.91   -0.72  -0.05 0.21   9.303528       3.751697 
1 1 1 -26 5  15 f 165.565 2.0629 161.285 194.900 194.900 295.460  9.6403  254.512  9.6403  -1.20  -0.32  -0.13 -0.07  12.36591       4.125854 
1 1 1 -26 5  16 o 120.982 1.9951 115.497 82.300  82.300  142.218  6.8245  151.094  6.8245  0.06   0.46   0.22  -0.06  -3.668602      3.990150 
1 1 1 -26 5  17 o 196.082 2.1043 191.068 23.600  23.600  356.403  11.645  415.295  11.645  1.73   0.76   -0.16 -0.17  -15.01704      4.208521 
1 1 1 -26 5  18 o 71.210  2.6091 64.183  195.400 195.400 53.594   5.2496  48.249   5.2496  -0.28  -0.08  -0.09 -0.05  3.753029       5.218245 
1 1 1 -26 5  19 o 108.815 1.7679 104.988 245.400 245.400 116.638  5.4405  120.599  5.4405  -0.01  -0.03  0.00  -0.00  -1.820099      3.535759 
1 1 1 -26 5  20 f 37.605  3.0603 15.632  312.600 312.600 12.981   3.2452  15.510   3.2452  0.16   -0.18  0.01  0.10   -3.363102      6.120560 
1 1 1 -26 5  21 o 34.847  3.3655 23.185  198.900 198.900 10.595   3.2930  13.983   3.2930  -0.10  -0.03  -0.01 -0.01  -4.861862      6.731027 
1 1 1 -26 5  22 o 101.372 1.7483 98.707  249.700 249.700 99.743   5.0110  106.282  5.0110  -0.06  -0.16  0.03  -0.02  -3.224838      3.496685 
1 1 1 -26 5  23 o 72.062  2.8457 67.461  64.700  64.700  46.770   5.7746  58.032   5.7746  0.09   0.19   0.01  -0.01  -7.814705      5.691372 
1 1 1 -26 5  24 o 88.672  2.5310 84.995  10.600  10.600  80.272   6.3473  77.838   6.3473  0.15   0.03   -0.19 -0.07  1.372421       5.062027 
1 1 1 -26 5  25 o 106.936 4.8645 104.162 0.0000  0.0000  115.540  10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 5  26 f 76.057  8.1885 72.725  0.0000  0.0000  59.751   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 5  27 o 39.719  9.6860 34.754  0.0000  0.0000  17.133   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 5  28 o 25.625  12.122 15.253  0.0000  0.0000  -16.2262 16.608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 5  29 o 55.168  13.815 37.560  0.0000  0.0000  35.220   15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 5  30 o 31.581  14.040 27.750  0.0000  0.0000  -1.7658  17.897  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 5  31 o 71.845  13.949 64.613  0.0000  0.0000  59.703   19.328  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 5  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 5  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 5  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 6  1  o 222.892 2.3353 217.170 269.300 269.300 530.787  14.699  465.644  14.699  -0.02  -1.44  0.15  -0.00  14.61322       4.670677 
1 1 1 -26 6  2  o 78.461  1.9365 72.628  283.300 283.300 59.273   4.2952  64.046   4.2952  0.06   -0.26  0.10  0.05   -3.041252      3.873066 
1 1 1 -26 6  3  o 79.396  1.7725 73.408  278.800 278.800 70.488   3.9611  56.124   3.9611  0.16   -1.03  0.17  0.05   9.046387       3.545009 
1 1 1 -26 6  4  o 36.282  3.1375 14.087  108.200 108.200 21.953   2.7680  6.9200   2.7680  -0.51  1.55   0.10  0.07   21.07688       6.274916 
1 1 1 -26 6  5  o 65.469  1.9289 61.460  130.500 130.500 50.683   3.5316  35.793   3.5316  -0.46  0.54   0.01  0.05   11.37176       3.857799 
1 1 1 -26 6  6  o 126.685 1.8116 123.327 183.700 183.700 163.359  6.4905  158.014  6.4905  -0.13  -0.01  -0.05 -0.01  2.109596       3.623107 
1 1 1 -26 6  7  o 202.773 2.6297 197.766 99.700  99.700  418.492  15.081  405.941  15.081  -0.07  0.42   0.30  0.11   3.094955       5.259422 
1 1 1 -26 6  8  o 137.213 1.8330 133.108 112.200 112.200 182.210  7.1109  194.905  7.1109  -0.28  0.70   0.26  0.25   -4.625885      3.666051 
1 1 1 -26 6  9  o 159.639 2.0521 155.667 220.300 220.300 243.584  9.2585  267.159  9.2585  -0.72  -0.61  -0.04 -0.23  -7.384048      4.104244 
1 1 1 -26 6  10 o 223.476 2.1447 218.019 322.500 322.500 511.554  13.554  489.076  13.554  0.79   -0.60  -0.15 0.56   5.029160       4.289353 
1 1 1 -26 6  11 o 101.104 1.7074 95.053  340.000 340.000 111.674  4.8679  93.396   4.8679  0.92   -0.34  -0.12 0.10   9.039406       3.414747 
1 1 1 -26 6  12 o 70.759  2.0037 66.181  64.300  64.300  51.590   4.0088  48.726   4.0088  0.05   0.10   0.03  -0.04  2.023384       4.007333 
1 1 1 -26 6  13 o 168.520 2.1827 164.186 205.400 205.400 285.104  10.404  284.006  10.404  -0.03  -0.01  -0.08 -0.09  0.3256836      4.365441 
1 1 1 -26 6  14 o 213.371 2.5287 207.774 325.300 325.300 420.831  15.224  493.706  15.224  2.47   -1.71  -0.18 0.48   -17.07695      5.057323 
1 1 1 -26 6  15 o 64.188  2.6045 57.364  189.800 189.800 43.286   4.7247  39.420   4.7247  -0.35  -0.06  -0.22 -0.08  3.011192       5.209094 
1 1 1 -26 6  16 o 222.307 2.2846 216.730 8.2000  8.2000  491.558  14.365  499.432  14.365  0.20   0.03   -0.20 -0.06  -1.771088      4.569270 
1 1 1 -26 6  17 o 64.816  2.6829 57.874  283.200 283.200 43.858   4.9156  40.518   4.9156  0.02   -0.10  0.03  0.01   2.577065       5.365839 
1 1 1 -26 6  18 o 83.935  2.9767 76.933  294.500 294.500 73.447   7.0632  68.198   7.0632  0.08   -0.18  0.05  0.06   3.127228       5.953448 
1 1 1 -26 6  19 o 100.374 1.9676 96.853  158.000 158.000 97.739   5.5837  104.277  5.5837  -0.32  0.13   -0.11 0.11   -3.256920      3.935130 
1 1 1 -26 6  20 o 129.377 1.7888 126.025 224.100 224.100 158.492  6.5382  177.247  6.5382  -0.55  -0.53  -0.00 -0.15  -7.248428      3.577651 
1 1 1 -26 6  21 o 64.097  2.0533 57.122  13.800  13.800  41.568   3.7225  40.852   3.7225  0.03   0.01   -0.03 -0.02  0.5584183      4.106682 
1 1 1 -26 6  22 o 49.562  2.9686 43.355  248.300 248.300 22.860   4.1520  26.678   4.1520  -0.17  -0.42  0.19  -0.18  -3.851662      5.937127 
1 1 1 -26 6  23 o 109.286 3.6900 106.519 0.0000  0.0000  120.121  8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 6  24 o 129.326 2.7140 126.027 1.2000  1.2000  171.091  9.9266  165.603  9.9266  0.14   0.00   -0.07 -0.00  2.121872       5.428062 
1 1 1 -26 6  25 o 199.744 3.0108 194.686 92.500  92.500  425.174  16.990  380.504  16.990  -0.01  0.27   0.01  0.00   11.18178       6.021572 
1 1 1 -26 6  26 o 22.692  10.130 18.176  0.0000  0.0000  -3.0543  9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 6  27 o 47.269  6.6130 43.392  0.0000  0.0000  22.908   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 6  28 o 51.528  15.557 43.843  0.0000  0.0000  31.355   17.372  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 6  29 o 79.274  14.605 74.166  0.0000  0.0000  73.209   22.287  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 6  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 6  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 6  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 6  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 7  1  o 59.498  1.9294 49.472  60.400  60.400  34.170   3.2452  36.748   3.2452  0.08   0.13   0.04  -0.06  -2.165722      3.858766 
1 1 1 -26 7  2  o 200.782 2.0945 195.624 204.000 204.000 424.410  11.883  383.654  11.883  -1.06  -0.47  -0.13 -0.14  10.14940       4.189025 
1 1 1 -26 7  3  o 41.434  2.4029 27.683  221.300 221.300 17.467   2.8157  16.942   2.8157  -0.02  -0.02  -0.01 -0.04  0.6334991      4.805708 
1 1 1 -26 7  4  f 71.529  1.7238 68.047  9.6000  9.6000  53.976   3.4839  48.535   3.4839  0.69   0.12   -0.42 -0.15  3.803009       3.447634 
1 1 1 -26 7  5  o 82.193  1.9727 77.714  291.800 291.800 64.237   4.5815  71.157   4.5815  0.04   -0.10  0.01  0.01   -4.209587      3.945350 
1 1 1 -26 7  6  o 82.506  1.5973 78.900  10.300  10.300  72.302   3.7225  64.093   3.7225  1.45   0.26   -1.05 -0.39  4.974518       3.194654 
1 1 1 -26 7  7  f 169.882 1.9990 165.584 85.600  85.600  272.266  9.5925  306.293  9.5925  0.01   0.19   0.01  -0.00  -10.01498      3.997955 
1 1 1 -26 7  8  o 63.814  2.0497 56.278  353.700 353.700 46.436   3.6748  35.507   3.6748  0.40   -0.04  -0.03 0.01   8.562996       4.099495 
1 1 1 -26 7  9  o 180.259 1.9377 175.697 68.300  68.300  321.947  9.8789  328.914  9.8789  0.02   0.05   0.01  -0.01  -1.932709      3.875392 
1 1 1 -26 7  10 o 172.510 2.0450 167.969 352.800 352.800 264.201  9.9266  334.069  9.9266  3.58   -0.45  -0.45 0.11   -20.25043      4.089937 
1 1 1 -26 7  11 o 178.165 2.0933 173.622 289.200 289.200 311.591  10.547  324.524  10.547  0.08   -0.23  0.05  0.04   -3.629578      4.186595 
1 1 1 -26 7  12 o 164.536 3.7447 160.293 166.500 166.500 281.954  17.419  263.055  17.419  -0.59  0.14   -0.24 0.12   5.743027       7.489482 
1 1 1 -26 7  13 o 76.124  2.3058 70.804  319.600 319.600 56.601   4.9633  59.607   4.9633  0.09   -0.08  -0.01 0.06   -1.974808      4.611508 
1 1 1 -26 7  14 o 134.834 2.2776 131.389 252.400 252.400 184.072  8.6858  180.492  8.6858  -0.03  -0.10  0.07  -0.05  1.327286       4.555215 
1 1 1 -26 7  15 o 186.365 2.2729 181.678 75.800  75.800  340.989  11.979  355.640  11.979  0.07   0.30   0.08  -0.04  -3.930801      4.545729 
1 1 1 -26 7  16 o 43.344  3.8934 36.220  124.000 124.000 18.565   4.7724  19.328   4.7724  -0.04  0.07   0.08  0.19   -0.8808517     7.786897 
1 1 1 -26 7  17 o 78.428  2.0116 72.402  339.000 339.000 69.248   4.4383  54.501   4.4383  0.96   -0.37  -0.13 0.11   9.401466       4.023249 
1 1 1 -26 7  18 o 174.987 1.9481 170.606 198.400 198.400 300.137  9.6403  313.833  9.6403  -0.37  -0.12  -0.11 -0.09  -3.913651      3.896276 
1 1 1 -26 7  19 o 153.989 1.8419 150.241 218.200 218.200 228.264  8.0176  247.306  8.0176  -0.99  -0.77  -0.13 -0.55  -6.182877      3.683871 
1 1 1 -26 7  20 o 117.916 1.9342 114.765 85.200  85.200  147.658  6.4428  131.432  6.4428  0.09   1.05   0.32  -0.05  6.880424       3.868472 
1 1 1 -26 7  21 o 97.584  2.1917 94.851  89.500  89.500  108.000  6.0132  83.947   6.0132  0.01   1.07   0.11  -0.00  12.32421       4.383425 
1 1 1 -26 7  22 o 82.259  2.6850 79.073  150.000 150.000 77.552   6.2041  59.226   6.2041  -0.55  0.31   -0.02 0.04   11.13924       5.369963 
1 1 1 -26 7  23 o 84.509  2.5763 82.150  23.800  23.800  57.889   6.0610  87.287   6.0610  3.01   1.33   -0.35 -0.39  -17.39341      5.152692 
1 1 1 -26 7  24 o 201.121 2.6876 196.003 249.400 249.400 451.613  15.224  365.471  15.224  -0.69  -1.85  0.10  -0.08  21.41541       5.375295 
1 1 1 -26 7  25 o 68.338  6.9137 64.838  0.0000  0.0000  47.820   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 7  26 o 70.703  8.2011 66.989  0.0000  0.0000  51.972   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 7  27 o 67.165  12.210 59.495  0.0000  0.0000  50.397   15.797  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 7  28 o 80.155  12.861 77.667  0.0000  0.0000  71.443   20.617  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 7  29 f 55.883  15.039 51.695  0.0000  0.0000  37.273   17.181  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 7  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 7  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 7  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 8  1  o 254.864 2.7806 248.346 284.700 284.700 657.017  20.044  646.232  20.044  0.05   -0.21  0.16  0.09   2.115952       5.561275 
1 1 1 -26 8  2  o 63.130  1.9137 56.155  200.400 200.400 34.170   3.3884  46.101   3.3884  -1.70  -0.63  -0.39 -0.34  -9.449574      3.827347 
1 1 1 -26 8  3  o 79.990  2.1891 75.286  149.800 149.800 43.477   4.7247  88.719   4.7247  -4.64  2.70   -0.27 0.47   -28.28015      4.378175 
1 1 1 -26 8  4  o 199.833 2.5757 194.873 226.600 226.600 392.197  14.556  408.757  14.556  -0.43  -0.45  0.02  -0.38  -4.143524      5.151388 
1 1 1 -26 8  5  f 47.956  3.6178 34.451  243.300 243.300 11.692   4.1520  39.038   4.1520  -0.55  -1.09  0.02  -0.03  -28.90461      7.235561 
1 1 1 -26 8  6  o 87.403  1.9904 77.596  162.000 162.000 80.558   4.9156  72.588   4.9156  -0.67  0.22   -0.27 0.20   4.559311       3.980869 
1 1 1 -26 8  7  f 110.930 2.1067 107.112 312.300 312.300 103.227  6.5382  145.129  6.5382  2.78   -3.06  0.07  0.70   -18.88664      4.213301 
1 1 1 -26 8  8  o 70.480  1.9628 66.886  23.700  23.700  41.234   3.8657  59.082   3.8657  2.80   1.23   -0.56 -0.61  -12.66239      3.925618 
1 1 1 -26 8  9  o 160.434 1.8197 156.454 320.100 320.100 252.985  8.2563  262.626  8.2563  0.25   -0.21  -0.03 0.16   -3.004440      3.639402 
1 1 1 -26 8  10 o 160.215 2.2118 156.239 255.200 255.200 260.717  10.022  253.892  10.022  -0.07  -0.26  0.21  -0.12  2.129791       4.423503 
1 1 1 -26 8  11 f 190.893 2.2364 186.089 307.300 307.300 369.003  12.074  361.653  12.074  0.14   -0.18  0.06  0.20   1.925034       4.472706 
1 1 1 -26 8  12 o 111.162 1.7154 107.994 166.100 166.100 121.506  5.3928  126.039  5.3928  -0.21  0.05   -0.14 0.07   -2.039276      3.430827 
1 1 1 -26 8  13 o 54.846  2.5897 45.607  126.600 126.600 27.966   4.0088  32.500   4.0088  -0.31  0.41   0.08  0.25   -4.133194      5.179430 
1 1 1 -26 8  14 o 59.313  2.9907 51.272  36.000  36.000  37.416   5.0110  33.359   5.0110  0.24   0.17   -0.04 -0.14  3.419598       5.981376 
1 1 1 -26 8  15 o 104.659 2.0810 102.020 4.7000  4.7000  114.204  6.1564  105.518  6.1564  0.19   0.02   -0.03 -0.00  4.149567       4.161906 
1 1 1 -26 8  16 o 209.409 2.2598 204.065 38.700  38.700  469.366  13.363  411.525  13.363  1.04   0.83   -0.03 -0.14  13.81070       4.519543 
1 1 1 -26 8  17 o 196.937 2.3161 191.961 83.500  83.500  411.906  12.885  367.332  12.885  0.11   0.97   0.11  -0.03  11.31688       4.632301 
1 1 1 -26 8  18 o 107.246 2.0453 104.053 249.500 249.500 115.301  6.2041  115.445  6.2041  -0.00  -0.00  0.02  -0.02  -0.6674194E-01 4.090576 
1 1 1 -26 8  19 o 83.833  2.7698 79.810  333.300 333.300 58.796   6.4905  83.708   6.4905  1.12   -0.56  -0.08 0.10   -14.85815      5.539504 
1 1 1 -26 8  20 o 81.199  3.0314 76.366  159.900 159.900 79.270   6.8723  54.740   6.8723  -1.22  0.45   -0.11 0.09   15.10497       6.062868 
1 1 1 -26 8  21 o 39.991  2.9910 36.148  206.100 206.100 19.185   3.3407  13.315   3.3407  -0.95  -0.46  -0.21 -0.28  7.339241       5.982082 
1 1 1 -26 8  22 o 51.010  5.4263 41.192  0.0000  0.0000  26.391   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 8  23 o 120.369 2.5369 117.256 265.000 265.000 171.616  8.5426  122.078  8.5426  -0.20  -2.31  0.18  -0.03  20.57735       5.073705 
1 1 1 -26 8  24 o 63.733  5.5038 57.701  0.0000  0.0000  41.281   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 8  25 o 23.544  10.434 17.642  0.0000  0.0000  -2.1476  9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 8  26 o 36.578  11.592 29.505  0.0000  0.0000  14.556   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 8  27 o 93.873  6.9649 88.843  0.0000  0.0000  91.058   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 8  28 o 113.301 9.9196 110.431 0.0000  0.0000  136.968  22.478  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 8  29 f 38.694  15.290 30.978  0.0000  0.0000  13.935   17.467  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 8  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 8  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 9  1  o 171.999 2.1685 167.659 14.500  14.500  304.193  10.547  288.922  10.547  0.46   0.12   -0.15 -0.08  4.439468       4.337077 
1 1 1 -26 9  2  o 61.448  1.8398 55.349  321.500 321.500 37.463   3.1975  38.179   3.1975  0.03   -0.03  -0.02 0.07   -0.5824928     3.679622 
1 1 1 -26 9  3  o 56.253  2.3160 21.698  135.200 135.200 34.505   3.6748  29.064   3.6748  -0.55  0.54   -0.00 0.40   4.835800       4.632051 
1 1 1 -26 9  4  o 32.866  2.3622 23.389  133.000 133.000 11.120   2.1953  10.547   2.1953  -0.04  0.04   0.01  0.08   0.8712463      4.724390 
1 1 1 -26 9  5  o 87.504  2.0455 84.149  158.900 158.900 99.648   4.9156  56.792   4.9156  -6.35  2.44   -0.83 0.75   24.48813       4.091000 
1 1 1 -26 9  6  o 120.763 1.6781 116.010 278.900 278.900 153.194  5.7269  139.068  5.7269  0.05   -0.34  0.04  0.01   5.848793       3.356239 
1 1 1 -26 9  7  o 131.916 1.7140 128.725 213.400 213.400 175.863  6.3950  172.713  6.3950  -0.15  -0.10  -0.12 -0.28  1.193863       3.428025 
1 1 1 -26 9  8  o 68.351  2.1185 65.417  112.300 112.300 39.659   4.0565  54.596   4.0565  -0.70  1.71   0.30  0.30   -10.92709      4.237023 
1 1 1 -26 9  9  o 191.148 2.1755 186.376 320.300 320.300 392.292  11.740  341.227  11.740  2.04   -1.70  -0.11 0.59   13.35744       4.350953 
1 1 1 -26 9  10 o 276.938 2.8148 269.899 150.100 150.100 767.594  22.049  773.082  22.049  -0.06  0.04   -0.05 0.09   -0.9909058     5.629685 
1 1 1 -26 9  11 o 56.474  2.7747 51.748  185.900 185.900 23.480   4.2952  41.902   4.2952  -3.15  -0.32  -0.67 -0.14  -16.30968      5.549428 
1 1 1 -26 9  12 o 98.297  1.9786 93.065  73.500  73.500  104.611  5.4883  89.387   5.4883  0.30   1.02   0.23  -0.15  7.743904       3.957245 
1 1 1 -26 9  13 o 87.715  2.2317 83.080  62.600  62.600  78.649   5.5360  75.738   5.5360  0.08   0.16   0.10  -0.14  1.659439       4.463370 
1 1 1 -26 9  14 o 68.036  2.5444 61.813  297.400 297.400 40.900   4.8679  52.449   4.8679  0.36   -0.69  0.08  0.12   -8.487537      5.088823 
1 1 1 -26 9  15 o 100.032 1.8569 96.853  183.200 183.200 104.897  5.2496  95.830   5.2496  -0.69  -0.04  -0.32 -0.04  4.532349       3.713741 
1 1 1 -26 9  16 o 226.858 2.3616 221.070 193.000 193.000 551.118  15.129  483.636  15.129  -1.61  -0.37  -0.18 -0.09  14.87315       4.723112 
1 1 1 -26 9  17 o 62.372  2.0518 57.227  205.100 205.100 46.054   3.5793  32.596   3.5793  -1.26  -0.59  -0.15 -0.18  10.78862       4.103663 
1 1 1 -26 9  18 o 47.392  3.0125 40.714  12.100  12.100  19.615   4.0088  25.866   4.0088  0.57   0.12   -0.12 -0.05  -6.595882      6.024944 
1 1 1 -26 9  19 o 80.003  2.3929 74.755  13.100  13.100  71.157   5.3928  57.842   5.3928  0.36   0.08   -0.02 -0.01  8.321533       4.785805 
1 1 1 -26 9  20 o 81.888  2.5552 76.752  335.900 335.900 68.436   5.9178  66.527   5.9178  0.01   -0.00  -0.00 0.00   1.165588       5.110400 
1 1 1 -26 9  21 o 49.751  3.3630 46.674  358.000 358.000 26.678   4.7247  23.433   4.7247  0.25   -0.01  -0.11 0.01   3.261475       6.725973 
1 1 1 -26 9  22 o 31.792  7.3473 14.750  0.0000  0.0000  10.786   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 9  23 o 66.380  2.8757 63.440  295.100 295.100 61.278   5.1542  30.353   5.1542  0.49   -1.05  0.03  0.03   23.29415       5.751427 
1 1 1 -26 9  24 o 33.537  9.5629 28.220  0.0000  0.0000  12.217   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 9  25 o 35.106  11.734 20.728  0.0000  0.0000  13.124   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 9  26 o 107.342 6.0910 104.624 0.0000  0.0000  118.117  13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 9  27 o 47.440  10.443 42.871  0.0000  0.0000  25.055   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 9  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 9  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 9  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 10 1  o 42.355  2.5838 37.945  359.300 359.300 13.363   3.0066  23.337   3.0066  2.01   -0.02  -0.49 0.01   -11.77478      5.167626 
1 1 1 -26 10 2  o 201.281 2.4080 196.171 122.400 122.400 426.176  13.697  387.233  13.697  -0.27  0.43   0.02  0.04   9.673767       4.815914 
1 1 1 -26 10 3  o 89.346  1.7136 86.305  258.000 258.000 92.155   4.2952  68.627   4.2952  -0.45  -2.13  0.33  -0.15  13.16684       3.427144 
1 1 1 -26 10 4  o 98.391  1.7150 94.698  170.800 170.800 95.687   4.7724  98.264   4.7724  -0.09  0.01   -0.06 0.02   -1.309624      3.430025 
1 1 1 -26 10 5  o 91.859  1.8002 88.717  128.400 128.400 83.660   4.6770  85.426   4.6770  -0.09  0.12   0.08  0.32   -0.9611359     3.600331 
1 1 1 -26 10 6  o 50.988  2.3141 42.518  306.500 306.500 33.645   3.2452  19.471   3.2452  0.67   -0.90  0.03  0.10   13.89952       4.628166 
1 1 1 -26 10 7  f 115.291 1.7441 112.223 199.000 199.000 125.037  5.6792  141.550  5.6792  -1.02  -0.35  -0.24 -0.19  -7.161263      3.488220 
1 1 1 -26 10 8  o 87.996  2.3211 81.693  137.100 137.100 75.118   5.7746  80.320   5.7746  -0.12  0.11   -0.00 0.05   -2.955772      4.642247 
1 1 1 -26 10 9  o 155.528 2.0001 151.415 222.800 222.800 225.305  8.7812  260.383  8.7812  -1.48  -1.37  -0.04 -0.45  -11.27682      4.000268 
1 1 1 -26 10 10 o 74.549  2.0823 64.895  71.500  71.500  55.789   4.3906  55.694   4.3906  0.00   0.00   0.03  -0.02  0.6401825E-01  4.164567 
1 1 1 -26 10 11 o 141.776 2.5231 138.190 276.800 276.800 200.632  10.118  203.209  10.118  0.00   -0.02  0.01  0.00   -0.9088593     5.046171 
1 1 1 -26 10 12 o 104.006 2.0057 101.139 327.500 327.500 96.212   5.8701  121.506  5.8701  1.40   -0.89  -0.11 0.24   -12.15981      4.011425 
1 1 1 -26 10 13 o 62.106  1.9723 59.210  202.400 202.400 48.631   3.3884  29.875   3.3884  -2.79  -1.15  -0.40 -0.40  15.09955       3.944535 
1 1 1 -26 10 14 o 88.309  1.8729 83.722  179.700 179.700 80.081   4.6770  76.359   4.6770  -0.33  0.00   -0.34 0.00   2.107635       3.745723 
1 1 1 -26 10 15 o 38.692  3.2274 34.000  16.700  16.700  14.842   3.5316  15.367   3.5316  0.06   0.02   -0.17 -0.11  -0.6783829     6.454737 
1 1 1 -26 10 16 o 93.069  2.0364 89.878  127.300 127.300 79.508   5.3451  94.685   5.3451  -0.45  0.59   0.03  0.10   -8.153175      4.072711 
1 1 1 -26 10 17 o 90.390  2.1482 87.497  38.100  38.100  85.617   5.4883  78.554   5.4883  0.32   0.25   -0.03 -0.13  3.907066       4.296420 
1 1 1 -26 10 18 o 53.054  2.3427 50.162  169.300 169.300 24.101   3.4839  32.834   3.4839  -1.77  0.33   -0.60 0.23   -8.230801      4.685462 
1 1 1 -26 10 19 o 115.976 1.9591 112.981 20.900  20.900  160.544  6.3473  111.674  6.3473  2.95   1.12   -0.20 -0.18  21.06886       3.918231 
1 1 1 -26 10 20 o 73.604  2.3182 70.173  189.300 189.300 45.529   4.7724  64.237   4.7724  -1.25  -0.20  -0.13 -0.04  -12.70840      4.636401 
1 1 1 -26 10 21 o 91.353  2.5219 88.363  258.000 258.000 92.871   6.4905  75.738   6.4905  -0.12  -0.54  0.05  -0.02  9.377342       5.043774 
1 1 1 -26 10 22 o 53.277  5.0163 47.305  0.0000  0.0000  28.825   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 10 23 o 63.492  4.8858 60.175  0.0000  0.0000  40.947   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 10 24 o 26.442  10.513 10.223  0.0000  0.0000  4.7247   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 10 25 o 105.781 6.0004 103.102 0.0000  0.0000  114.681  12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 10 26 o 102.434 7.2681 99.650  0.0000  0.0000  109.240  14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 10 27 o 85.136  7.6517 82.226  0.0000  0.0000  75.834   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 10 28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -26 11 1  o 190.311 2.0303 185.641 138.900 138.900 361.653  10.929  364.851  10.929  -0.12  0.10   -0.07 0.49   -0.8400726     4.060674 
1 1 1 -26 11 2  o 118.777 1.8374 115.650 300.600 300.600 153.528  6.1564  129.809  6.1564  0.75   -1.27  0.14  0.26   9.984596       3.674769 
1 1 1 -26 11 3  o 191.285 2.3024 186.520 12.400  12.400  371.818  12.456  362.798  12.456  0.28   0.06   -0.22 -0.10  2.357697       4.604751 
1 1 1 -26 11 4  o 135.972 1.8380 132.624 1.3000  1.3000  193.951  7.0632  176.913  7.0632  0.86   0.02   -0.26 -0.01  6.265076       3.676054 
1 1 1 -26 11 5  o 101.266 1.8162 98.462  275.100 275.100 101.748  5.2019  103.848  5.2019  0.02   -0.18  0.42  0.08   -1.036804      3.632474 
1 1 1 -26 11 6  o 57.482  2.2481 52.687  29.300  29.300  41.424   3.5793  25.819   3.5793  0.82   0.46   -0.04 -0.06  13.57439       4.496270 
1 1 1 -26 11 7  o 111.280 1.8838 108.398 319.300 319.300 115.492  5.9178  133.150  5.9178  0.64   -0.55  -0.02 0.16   -7.933998      3.767516 
1 1 1 -26 11 8  o 145.578 2.0631 141.842 218.500 218.500 214.042  8.4949  211.227  8.4949  -0.07  -0.05  -0.03 -0.11  0.9670715      4.126240 
1 1 1 -26 11 9  o 115.021 1.7636 110.818 242.000 242.000 142.122  5.7269  123.462  5.7269  -0.33  -0.63  0.06  -0.09  8.111641       3.527269 
1 1 1 -26 11 10 o 149.795 2.0986 145.882 195.600 195.600 240.291  8.8767  210.606  8.8767  -1.46  -0.41  -0.29 -0.18  9.908356       4.197124 
1 1 1 -26 11 11 f 90.758  2.1956 88.330  252.500 252.500 86.667   5.6314  78.840   5.6314  -0.06  -0.19  0.03  -0.02  4.311897       4.391253 
1 1 1 -26 11 12 o 160.326 1.8738 156.229 317.500 317.500 250.695  8.4949  265.060  8.4949  0.43   -0.39  -0.02 0.19   -4.479919      3.747698 
1 1 1 -26 11 13 o 200.274 2.0473 195.202 331.400 331.400 398.401  11.597  406.800  11.597  0.03   -0.02  -0.00 0.00   -2.096985      4.094693 
1 1 1 -26 11 14 o 127.591 1.7595 124.469 221.600 221.600 158.062  6.3473  168.561  6.3473  -0.48  -0.42  -0.03 -0.26  -4.114426      3.519026 
1 1 1 -26 11 15 o 143.105 1.9455 139.484 309.600 309.600 207.743  7.8745  203.400  7.8745  0.05   -0.06  0.01  0.03   1.517365       3.891067 
1 1 1 -26 11 16 o 81.819  2.1095 77.692  4.8000  4.8000  73.209   4.8679  61.516   4.8679  1.16   0.10   -0.32 -0.05  7.145309       4.219034 
1 1 1 -26 11 17 o 61.933  2.3708 59.360  328.600 328.600 39.516   4.1520  37.654   4.1520  0.11   -0.07  -0.04 0.09   1.502625       4.741505 
1 1 1 -26 11 18 o 84.345  2.2409 79.988  324.000 324.000 73.018   5.3451  70.107   5.3451  0.02   -0.01  -0.00 0.00   1.725761       4.481786 
1 1 1 -26 11 19 o 75.277  2.5119 69.704  6.6000  6.6000  59.369   5.3451  54.883   5.3451  0.12   0.01   -0.02 -0.00  2.979713       5.023823 
1 1 1 -26 11 20 o 60.048  3.9738 54.906  0.0000  0.0000  36.413   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 11 21 o 54.318  4.3051 49.305  0.0000  0.0000  29.875   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 11 22 o 51.121  4.7611 45.984  0.0000  0.0000  26.535   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 11 23 o 28.960  8.6528 15.271  0.0000  0.0000  8.9721   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 11 24 o 72.168  6.4806 67.448  0.0000  0.0000  53.785   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 11 25 f 29.245  10.666 20.843  0.0000  0.0000  8.1608   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 11 26 o 41.513  11.980 28.098  0.0000  0.0000  19.805   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 11 27 o 42.453  13.754 30.870  0.0000  0.0000  21.285   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 12 1  o 42.502  2.1958 35.617  79.900  79.900  20.426   2.6248  15.988   2.6248  0.04   0.21   0.02  -0.01  5.221275       4.391681 
1 1 1 -26 12 2  o 76.391  1.8064 72.976  224.400 224.400 49.538   3.8657  68.245   3.8657  -1.41  -1.38  -0.01 -0.29  -12.24477      3.612879 
1 1 1 -26 12 3  o 124.193 1.9474 121.048 353.900 353.900 142.743  6.8245  167.225  6.8245  0.23   -0.02  -0.01 0.00   -9.856583      3.894814 
1 1 1 -26 12 4  o 89.284  2.0039 86.998  97.400  97.400  99.123   4.9633  62.900   4.9633  -0.27  2.09   0.13  0.03   20.28497       4.007799 
1 1 1 -26 12 5  o 81.308  1.9109 78.099  211.900 211.900 69.629   4.3906  63.091   4.3906  -0.37  -0.23  -0.06 -0.12  4.020615       3.821844 
1 1 1 -26 12 6  o 113.559 1.9654 110.553 206.400 206.400 139.211  6.2996  119.931  6.2996  -1.19  -0.59  -0.17 -0.23  8.489204       3.930837 
1 1 1 -26 12 7  o 107.532 2.2618 103.819 213.200 213.200 122.174  6.8723  110.290  6.8723  -0.33  -0.22  -0.03 -0.06  5.525452       4.523512 
1 1 1 -26 12 8  o 54.729  2.8081 50.604  232.400 232.400 35.745   4.2952  25.055   4.2952  -0.57  -0.74  0.04  -0.14  9.766571       5.616231 
1 1 1 -26 12 9  o 144.646 1.9373 140.948 205.200 205.200 202.541  7.9222  217.526  7.9222  -0.39  -0.18  -0.05 -0.06  -5.180023      3.874666 
1 1 1 -26 12 10 o 75.219  1.7294 72.042  52.800  52.800  60.037   3.6748  53.546   3.6748  0.24   0.31   0.02  -0.09  4.314407       3.458789 
1 1 1 -26 12 11 o 94.756  1.9357 92.337  22.500  22.500  109.479  5.1065  72.636   5.1065  2.02   0.84   -0.10 -0.10  19.44098       3.871393 
1 1 1 -26 12 12 o 121.329 1.7830 118.171 259.700 259.700 138.161  6.1087  157.490  6.1087  -0.22  -1.22  0.25  -0.09  -7.965225      3.565906 
1 1 1 -26 12 13 o 67.457  1.9010 62.931  245.900 245.900 45.911   3.6270  45.433   3.6270  -0.01  -0.01  0.01  -0.01  0.3537369      3.801994 
1 1 1 -26 12 14 o 26.135  5.5540 17.261  0.0000  0.0000  7.2063   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 12 15 o 84.189  1.8840 77.231  47.500  47.500  70.441   4.4861  71.920   4.4861  0.03   0.04   0.00  -0.04  -0.8786392     3.768016 
1 1 1 -26 12 16 o 11.384  5.2590 0.9979  0.0000  0.0000  -2.2430  2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 12 17 o 69.515  2.1365 65.485  220.500 220.500 47.390   4.1997  49.824   4.1997  -0.06  -0.05  -0.00 -0.02  -1.750648      4.272964 
1 1 1 -26 12 18 o 54.872  2.9175 44.120  304.500 304.500 41.281   4.3429  21.237   4.3429  1.15   -1.67  0.07  0.19   18.26447       5.835068 
1 1 1 -26 12 19 o 45.419  4.4132 39.016  0.0000  0.0000  20.903   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 12 20 o 29.015  7.6291 8.1576  0.0000  0.0000  9.0676   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 12 21 o 46.424  5.0372 42.561  0.0000  0.0000  21.953   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 12 22 o 51.789  5.9899 48.341  0.0000  0.0000  27.585   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 12 23 o 72.017  4.7382 68.108  0.0000  0.0000  52.783   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 12 24 o 57.748  9.2146 51.869  0.0000  0.0000  35.650   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 13 1  o 84.351  1.7649 82.126  123.400 123.400 65.573   4.1997  77.408   4.1997  -0.39  0.58   0.04  0.10   -7.015694      3.529746 
1 1 1 -26 13 2  f 58.041  2.1402 51.598  223.100 223.100 39.086   3.4839  28.969   3.4839  -0.77  -0.72  -0.01 -0.18  8.715782       4.280400 
1 1 1 -26 13 3  f 113.619 2.1219 110.744 355.600 355.600 146.799  6.7768  113.583  6.7768  0.37   -0.03  -0.01 0.00   14.61730       4.243838 
1 1 1 -26 13 4  o 54.372  2.4656 43.734  59.900  59.900  26.201   3.7702  33.502   3.7702  0.07   0.12   0.00  -0.01  -6.714596      4.931239 
1 1 1 -26 13 5  o 43.684  2.9665 34.251  102.100 102.100 24.339   3.5793  14.747   3.5793  -0.17  0.80   0.08  0.04   10.97948       5.933050 
1 1 1 -26 13 6  o 34.470  4.9151 26.448  0.0000  0.0000  12.026   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 13 7  o 42.913  3.1106 36.749  71.000  71.000  23.862   3.6748  13.983   3.6748  0.17   0.50   0.03  -0.02  11.51040       6.221273 
1 1 1 -26 13 8  o 52.112  2.2870 46.659  352.500 352.500 34.505   3.2930  20.951   3.2930  0.08   -0.01  -0.00 0.00   13.00438       4.574088 
1 1 1 -26 13 9  o 117.512 1.7813 114.548 164.100 164.100 133.818  5.9178  143.459  5.9178  -0.25  0.07   -0.04 0.02   -4.101807      3.562531 
1 1 1 -26 13 10 o 131.950 1.9072 128.599 180.100 180.100 183.976  7.1109  165.984  7.1109  -0.59  -0.00  -0.09 -0.00  6.817734       3.814479 
1 1 1 -26 13 11 o 139.142 1.9287 135.625 250.400 250.400 199.964  7.5881  189.083  7.5881  -0.05  -0.13  0.01  -0.01  3.910080       3.857362 
1 1 1 -26 13 12 o 108.600 1.8263 105.842 163.500 163.500 131.909  5.5837  105.661  5.5837  -0.45  0.13   -0.01 0.01   12.08483       3.652555 
1 1 1 -26 13 13 o 34.883  2.7116 22.263  228.800 228.800 12.933   2.6725  11.645   2.6725  -0.08  -0.09  0.01  -0.07  1.846962       5.423182 
1 1 1 -26 13 14 o 76.894  1.9776 74.012  167.200 167.200 55.885   4.2952  63.091   4.2952  -0.70  0.16   -0.25 0.12   -4.685883      3.955271 
1 1 1 -26 13 15 o 68.017  1.8606 64.697  267.700 267.700 46.770   3.5793  46.197   3.5793  -0.00  -0.04  0.11  -0.01  0.4209900      3.721122 
1 1 1 -26 13 16 o 12.746  5.7979 1.1610  0.0000  0.0000  -1.9090  3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 13 17 o 20.318  6.0297 5.3093  0.0000  0.0000  4.2952   2.6248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 13 18 o 88.749  2.2345 86.074  124.500 124.500 88.242   5.5837  70.918   5.5837  -0.61  0.89   0.06  0.15   9.759987       4.469040 
1 1 1 -26 13 19 o 41.938  4.3243 38.564  0.0000  0.0000  17.849   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 13 20 o 40.482  5.9534 35.841  0.0000  0.0000  16.847   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 13 21 o 55.181  4.8432 49.838  0.0000  0.0000  31.021   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 13 22 o 43.465  8.4826 29.811  0.0000  0.0000  20.617   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 14 1  o 95.719  1.9394 93.275  249.600 249.600 90.008   5.2496  94.112   5.2496  -0.05  -0.13  0.04  -0.03  -2.143906      3.878805 
1 1 1 -26 14 2  o 79.287  2.0020 76.491  224.500 224.500 60.276   4.4861  66.146   4.4861  -0.39  -0.38  -0.00 -0.26  -3.701775      4.004074 
1 1 1 -26 14 3  o 33.848  4.4414 25.464  0.0000  0.0000  11.597   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 14 4  o 161.735 2.3171 157.697 253.000 253.000 254.131  10.595  272.695  10.595  -0.22  -0.73  0.20  -0.13  -5.739227      4.634211 
1 1 1 -26 14 5  o 35.279  5.0729 14.883  0.0000  0.0000  12.647   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 14 6  o 91.173  1.7602 88.376  209.400 209.400 88.146   4.5338  78.888   4.5338  -0.55  -0.31  -0.09 -0.14  5.077423       3.520345 
1 1 1 -26 14 7  o 58.343  2.0263 54.965  218.100 218.100 44.479   3.2452  25.294   3.2452  -1.67  -1.30  -0.05 -0.19  16.44176       4.052516 
1 1 1 -26 14 8  o 98.540  1.9351 95.510  242.000 242.000 99.123   5.3928  96.069   5.3928  -0.12  -0.23  0.18  -0.27  1.549789       3.870162 
1 1 1 -26 14 9  o 64.652  2.1662 62.337  100.500 100.500 41.806   3.9611  42.331   3.9611  -0.00  0.03   0.05  0.02   -0.4059830     4.332335 
1 1 1 -26 14 10 o 111.006 1.8145 108.168 0.5000  0.5000  135.346  5.6792  112.724  5.6792  0.81   0.01   -0.07 -0.00  10.18918       3.629069 
1 1 1 -26 14 11 o 76.094  1.8600 73.512  164.100 164.100 44.813   3.9134  73.256   3.9134  -2.42  0.69   -0.18 0.11   -18.68980      3.719955 
1 1 1 -26 14 12 o 134.169 1.7756 130.699 230.700 230.700 170.089  6.7291  191.803  6.7291  -0.90  -1.09  0.07  -0.33  -8.092194      3.551255 
1 1 1 -26 14 13 o 66.518  2.0441 63.404  172.400 172.400 38.561   3.8179  50.874   3.8179  -0.62  0.08   -0.05 0.01   -9.255184      4.088140 
1 1 1 -26 14 14 o 59.246  2.1057 56.062  99.700  99.700  42.093   3.4839  29.159   3.4839  -0.14  0.84   0.07  0.02   10.91489       4.211372 
1 1 1 -26 14 15 o 80.354  1.9331 77.822  300.200 300.200 62.280   4.3906  67.673   4.3906  0.16   -0.27  0.05  0.09   -3.355682      3.866241 
1 1 1 -26 14 16 o 52.174  3.5216 45.469  0.0000  0.0000  27.489   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 14 17 o 32.081  5.8715 23.990  0.0000  0.0000  10.881   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 14 18 o 30.916  6.3918 24.838  0.0000  0.0000  10.213   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 14 19 o 77.444  3.7591 73.800  0.0000  0.0000  60.705   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 15 1  o 59.705  2.3035 54.390  200.800 200.800 31.450   3.8657  40.661   3.8657  -0.54  -0.21  -0.06 -0.05  -7.713554      4.606993 
1 1 1 -26 15 2  o 31.952  5.2276 16.958  0.0000  0.0000  10.404   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 15 3  o 66.052  2.1974 62.602  63.200  63.200  42.856   4.1043  45.004   4.1043  0.05   0.10   0.04  -0.05  -1.625679      4.394739 
1 1 1 -26 15 4  o 79.323  1.9879 76.901  222.700 222.700 70.632   4.4383  56.314   4.4383  -0.93  -0.86  -0.02 -0.23  9.024620       3.975711 
1 1 1 -26 15 5  o 102.291 1.8618 99.746  229.800 229.800 120.694  5.3451  90.676   5.3451  -1.44  -1.71  0.04  -0.26  14.67307       3.723552 
1 1 1 -26 15 6  o 63.463  2.0765 57.359  92.300  92.300  38.179   3.7225  42.952   3.7225  -0.01  0.35   0.10  0.01   -3.759975      4.153040 
1 1 1 -26 15 7  o 58.713  2.2752 52.148  311.600 311.600 37.416   3.7702  32.166   3.7702  0.25   -0.28  0.01  0.09   4.470573       4.550481 
1 1 1 -26 15 8  o 82.565  2.0876 79.959  4.2000  4.2000  73.018   4.8679  64.380   4.8679  0.51   0.04   -0.11 -0.02  5.231071       4.175234 
1 1 1 -26 15 9  o 23.309  5.4209 17.506  0.0000  0.0000  5.7746   2.4817  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 15 10 o 28.419  4.5341 16.160  0.0000  0.0000  8.2085   2.5771  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 15 11 o 30.471  3.9939 9.8142  0.0000  0.0000  9.4016   2.4339  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 15 12 o 73.101  2.0167 69.465  302.200 302.200 48.249   4.1520  59.607   4.1520  0.54   -0.85  0.09  0.18   -7.768974      4.033307 
1 1 1 -26 15 13 o 51.204  2.4295 46.070  161.500 161.500 33.455   3.4361  20.283   3.4361  -2.01  0.67   -0.30 0.23   12.86205       4.859062 
1 1 1 -26 15 14 o 34.745  4.3954 23.340  0.0000  0.0000  12.265   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 15 15 o 32.460  5.2194 20.221  0.0000  0.0000  10.786   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 16 1  o 62.333  2.2762 56.606  80.100  80.100  37.129   4.0088  41.281   4.0088  0.06   0.35   0.14  -0.05  -3.330471      4.552454 
1 1 1 -26 16 2  o 96.301  1.7765 93.259  278.700 278.700 102.845  4.8201  84.042   4.8201  0.16   -1.04  0.12  0.04   9.762794       3.552948 
1 1 1 -26 16 3  o 15.897  6.1332 3.1768  0.0000  0.0000  1.7658   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 16 4  o 90.673  1.8699 87.197  21.200  21.200  92.298   4.7724  73.591   4.7724  0.85   0.33   -0.07 -0.06  10.31606       3.739834 
1 1 1 -26 16 5  f 17.056  6.2290 4.5190  0.0000  0.0000  2.4817   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 16 6  o 51.357  2.0791 47.967  61.100  61.100  33.073   2.9589  20.760   2.9589  0.47   0.85   0.04  -0.07  11.98746       4.158226 
1 1 1 -26 16 7  o 13.218  5.7632 5.9369  0.0000  0.0000  -0.4295  2.8634  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -26 16 8  o 54.508  2.4154 40.180  97.800  97.800  30.973   3.7225  29.064   3.7225  -0.02  0.14   0.08  0.02   1.751087       4.830869 
1 1 1 -25 0  1  o 195.818 4.7342 195.818 0.0000  0.0000  384.751  18.517  384.751  18.517  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  2  o 82.057  3.1214 80.084  0.0000  0.0000  67.673   5.1065  67.673   5.1065  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  3  o 76.374  3.2938 72.148  0.0000  0.0000  58.701   5.0110  58.701   5.0110  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  4  o 149.591 3.5136 149.181 0.0000  0.0000  224.351  10.499  224.351  10.499  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  5  o 40.529  5.1411 18.040  0.0000  0.0000  16.656   4.1997  16.656   4.1997  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  6  o 43.164  5.2124 35.234  0.0000  0.0000  19.471   4.3906  19.471   4.3906  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  7  o 406.836 7.4839 406.836 0.0000  0.0000  1663.71  60.848  1663.71  60.848  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  8  o 73.858  3.9328 61.928  0.0000  0.0000  55.074   5.7746  55.074   5.7746  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  9  o 168.170 3.3659 168.170 0.0000  0.0000  283.386  11.311  283.386  11.311  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  10 o 169.653 3.6325 169.653 0.0000  0.0000  288.492  12.313  288.492  12.313  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  11 o 15.662  8.7603 8.7820  0.0000  0.0000  3.3884   4.0565  3.3884   4.0565  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  12 o 49.161  4.5379 7.2404  0.0000  0.0000  24.817   4.3906  24.817   4.3906  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  13 o 134.678 2.8554 134.678 0.0000  0.0000  181.733  7.6836  181.733  7.6836  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  14 o 71.654  5.0799 33.795  0.0000  0.0000  52.210   7.2063  52.210   7.2063  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  15 o 30.554  7.9700 7.2141  0.0000  0.0000  11.072   4.1997  11.072   4.1997  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  16 o 200.214 3.4467 200.214 0.0000  0.0000  401.598  13.792  401.598  13.792  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  17 o 157.776 3.2396 157.776 0.0000  0.0000  249.454  10.213  249.454  10.213  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  18 o 71.375  4.0048 71.037  0.0000  0.0000  51.494   5.6792  51.494   5.6792  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  19 o 152.049 3.8346 152.049 0.0000  0.0000  231.939  11.645  231.939  11.645  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  20 o 116.692 4.0596 116.692 0.0000  0.0000  136.873  9.4494  136.873  9.4494  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  21 o 143.157 4.1917 143.157 0.0000  0.0000  205.834  11.979  205.834  11.979  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  22 o 288.779 5.8142 288.779 0.0000  0.0000  838.083  33.550  838.083  33.550  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  23 o 267.570 5.7312 267.570 0.0000  0.0000  719.822  30.639  719.822  30.639  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  24 o 9.9930  6.9490 0.0945  0.0000  0.0000  -3.5793  4.6770  -3.5793  4.6770  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  25 o 15.435  9.1123 1.5804  0.0000  0.0000  2.8634   4.7247  2.8634   4.7247  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  26 o 105.088 4.7668 105.088 0.0000  0.0000  111.531  9.9743  111.531  9.9743  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  27 o 13.047  9.1614 0.0641  0.0000  0.0000  -7.6359  8.5903  -7.6359  8.5903  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  28 o 90.918  5.0455 90.894  0.0000  0.0000  83.851   9.1153  83.851   9.1153  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  29 o 103.904 12.130 103.904 0.0000  0.0000  115.635  24.626  115.635  24.626  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  30 o 42.758  21.896 31.635  0.0000  0.0000  30.353   23.480  30.353   23.480  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -25 0  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 0  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 0  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 0  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 0  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 0  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 0  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 1  1  o 173.929 1.9718 169.465 113.000 113.000 285.438  9.6880  320.801  9.6880  -0.83  1.96   0.37  0.39   -10.16609      3.943693 
1 1 1 -25 1  2  o 42.992  2.0270 37.415  240.800 240.800 22.049   2.4339  15.272   2.4339  -0.72  -1.29  0.23  -0.37  7.881550       4.054058 
1 1 1 -25 1  3  o 203.960 2.1859 198.275 306.400 306.400 436.675  12.599  396.969  12.599  1.36   -1.85  0.22  0.70   9.733902       4.371731 
1 1 1 -25 1  4  o 64.297  1.9167 45.815  331.200 331.200 42.952   3.4839  39.850   3.4839  0.25   -0.14  -0.09 0.15   2.412300       3.833407 
1 1 1 -25 1  5  o 88.290  1.5289 78.156  303.700 303.700 78.172   3.8179  77.838   3.8179  0.01   -0.02  0.04  0.09   0.1891861      3.057762 
1 1 1 -25 1  6  o 242.262 2.4516 236.163 96.800  96.800  588.247  16.799  587.674  16.799  -0.00  0.01   0.07  0.02   0.1181641      4.903200 
1 1 1 -25 1  7  o 213.602 2.1580 208.203 141.700 141.700 476.907  13.029  437.296  13.029  -0.72  0.57   -0.03 0.12   9.272156       4.316057 
1 1 1 -25 1  8  o 185.725 2.1264 181.344 141.000 141.000 354.017  11.167  336.884  11.167  -0.78  0.63   -0.12 0.59   4.612442       4.252731 
1 1 1 -25 1  9  o 150.500 1.7316 145.967 261.300 261.300 207.122  7.3495  247.163  7.3495  -0.30  -1.97  0.24  -0.08  -13.30247      3.463213 
1 1 1 -25 1  10 o 155.740 1.7369 151.688 105.800 105.800 260.764  7.6359  225.401  7.6359  -0.41  1.43   0.17  0.10   11.35342       3.473838 
1 1 1 -25 1  11 o 131.526 1.7754 128.088 222.300 222.300 158.444  6.5859  188.510  6.5859  -1.43  -1.30  -0.03 -0.33  -11.42970      3.550744 
1 1 1 -25 1  12 o 236.302 2.0208 230.411 178.700 178.700 554.888  13.506  563.240  13.506  -0.28  0.01   -0.31 0.01   -1.767166      4.041581 
1 1 1 -25 1  13 o 212.622 2.1367 207.195 19.300  19.300  430.137  12.838  475.809  12.838  0.86   0.30   -0.07 -0.06  -10.74017      4.273489 
1 1 1 -25 1  14 o 70.964  1.5437 65.392  305.400 305.400 60.705   3.0543  41.043   3.0543  1.69   -2.38  0.16  0.45   13.85368       3.087306 
1 1 1 -25 1  15 o 98.099  1.6007 94.222  33.900  33.900  92.298   4.4383  100.411  4.4383  1.06   0.71   -0.39 -0.96  -4.135162      3.201337 
1 1 1 -25 1  16 o 154.016 1.5467 149.922 270.600 270.600 251.458  6.7291  223.730  6.7291  0.02   -1.84  0.45  0.01   9.001541       3.093369 
1 1 1 -25 1  17 o 156.748 1.7766 152.385 96.200  96.200  239.145  7.8745  252.842  7.8745  -0.06  0.51   0.18  0.04   -4.369049      3.553287 
1 1 1 -25 1  18 o 64.787  2.0840 59.341  246.100 246.100 43.095   3.8179  40.995   3.8179  -0.03  -0.06  0.02  -0.02  1.620586       4.167974 
1 1 1 -25 1  19 o 171.188 2.0009 167.129 183.800 183.800 292.549  9.6880  294.410  9.6880  -0.10  -0.01  -0.52 -0.07  -0.5436249     4.001722 
1 1 1 -25 1  20 o 80.788  2.4056 76.314  307.700 307.700 61.278   5.4883  69.677   5.4883  0.36   -0.47  0.05  0.20   -5.198425      4.811129 
1 1 1 -25 1  21 o 116.374 2.0008 112.401 252.400 252.400 135.393  6.5859  135.918  6.5859  -0.01  -0.03  0.17  -0.12  -0.2255402     4.001698 
1 1 1 -25 1  22 o 233.340 2.5238 227.442 304.100 304.100 539.139  16.656  552.979  16.656  0.26   -0.38  0.15  0.37   -2.965622      5.047597 
1 1 1 -25 1  23 o 93.209  2.3023 88.466  135.900 135.900 92.537   6.0610  81.847   6.0610  -0.63  0.62   -0.01 0.37   5.734505       4.604504 
1 1 1 -25 1  24 o 99.914  1.7915 97.358  241.000 241.000 95.496   5.0588  104.611  5.0588  -0.21  -0.37  0.06  -0.10  -4.561592      3.582973 
1 1 1 -25 1  25 o 38.406  3.6035 29.791  302.800 302.800 14.460   3.9134  15.272   3.9134  0.01   -0.01  0.00  0.00   -1.056221      7.207054 
1 1 1 -25 1  26 o 67.303  2.9959 59.026  334.800 334.800 56.935   5.5837  35.459   5.5837  1.67   -0.78  -0.16 0.20   15.95470       5.991718 
1 1 1 -25 1  27 o 143.190 2.6516 139.702 310.800 310.800 209.700  10.738  202.541  10.738  0.19   -0.21  0.03  0.22   2.499680       5.303246 
1 1 1 -25 1  28 o 50.987  5.6628 46.387  0.0000  0.0000  26.344   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 1  29 o 95.487  5.9226 91.798  0.0000  0.0000  92.585   11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 1  30 o 44.018  14.360 40.662  0.0000  0.0000  21.237   14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 1  31 o 23.867  11.539 14.049  0.0000  0.0000  -23.8620 16.799  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 1  32 o 39.468  16.503 33.867  0.0000  0.0000  9.6403   21.810  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 1  33 o 40.803  16.813 26.098  0.0000  0.0000  12.599   22.144  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 1  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 1  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 1  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 1  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 2  1  o 270.451 2.6648 263.633 290.300 290.300 754.327  20.378  711.948  20.378  0.32   -0.86  0.16  0.14   7.834839       5.329657 
1 1 1 -25 2  2  o 49.915  1.8667 28.039  139.000 139.000 22.430   2.6248  27.585   2.6248  -0.16  0.14   -0.00 0.02   -5.162979      3.733338 
1 1 1 -25 2  3  o 61.677  1.9151 44.363  255.600 255.600 38.561   3.3407  37.607   3.3407  -0.03  -0.11  0.21  -0.12  0.7737770      3.830204 
1 1 1 -25 2  4  o 114.452 1.5351 109.989 265.300 265.300 123.653  4.9633  138.734  4.9633  -0.11  -1.28  0.40  -0.07  -6.588257      3.070232 
1 1 1 -25 2  5  o 106.918 1.7203 102.192 307.600 307.600 113.011  5.2019  115.826  5.2019  0.16   -0.21  0.12  0.44   -1.316765      3.440525 
1 1 1 -25 2  6  o 124.872 1.9363 115.730 81.000  81.000  167.989  6.8245  144.652  6.8245  0.28   1.75   0.41  -0.13  9.344406       3.872634 
1 1 1 -25 2  7  o 205.647 2.2897 200.346 290.700 290.700 413.290  13.315  433.955  13.315  0.34   -0.90  0.37  0.33   -5.024261      4.579322 
1 1 1 -25 2  8  o 167.864 1.8720 163.633 340.200 340.200 298.753  8.8767  265.871  8.8767  0.91   -0.33  -0.09 0.07   9.794189       3.743967 
1 1 1 -25 2  9  o 229.926 2.2613 224.079 102.200 102.200 510.743  14.699  548.493  14.699  -0.12  0.56   0.06  0.03   -8.209122      4.522639 
1 1 1 -25 2  10 o 89.221  1.8186 83.795  300.200 300.200 85.140   4.5815  74.402   4.5815  0.40   -0.70  0.10  0.18   6.017601       3.637212 
1 1 1 -25 2  11 o 266.554 2.3436 259.701 277.100 277.100 740.821  17.658  683.075  17.658  0.24   -1.96  0.44  0.11   10.83200       4.687147 
1 1 1 -25 2  12 o 106.930 1.5941 99.605  337.200 337.200 111.674  4.8201  117.210  4.8201  0.19   -0.08  -0.05 0.05   -2.588608      3.188158 
1 1 1 -25 2  13 o 120.527 1.5259 112.910 276.000 276.000 145.463  5.2019  145.272  5.2019  0.00   -0.01  0.05  0.01   0.7919312E-01  3.051857 
1 1 1 -25 2  14 o 23.678  4.4707 12.086  180.900 180.900 8.2085   3.1975  3.3407   3.1975  -0.45  -0.01  -0.08 -0.00  8.740789       8.941355 
1 1 1 -25 2  15 o 31.440  3.4366 19.375  43.300  43.300  10.308   3.0543  9.5448   3.0543  0.05   0.04   -0.00 -0.05  1.214333       6.873163 
1 1 1 -25 2  16 o 186.626 1.7830 182.031 72.400  72.400  330.441  9.4016  367.332  9.4016  0.58   1.83   0.36  -0.25  -9.883575      3.565929 
1 1 1 -25 2  17 o 155.726 1.8330 150.943 49.100  49.100  255.610  8.0654  230.269  8.0654  0.68   0.78   0.03  -0.22  8.136551       3.666005 
1 1 1 -25 2  18 o 46.390  2.7676 40.931  255.100 255.100 26.010   3.5793  17.562   3.5793  -0.09  -0.35  0.02  -0.01  9.104439       5.535275 
1 1 1 -25 2  19 o 56.802  2.4741 46.183  86.800  86.800  41.711   3.8657  24.148   3.8657  0.10   1.83   0.23  -0.03  15.45945       4.948215 
1 1 1 -25 2  20 o 21.150  7.7559 7.0047  0.0000  0.0000  3.6270   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 2  21 o 232.713 2.3347 226.820 136.000 136.000 543.625  15.367  542.002  15.367  -0.02  0.02   -0.00 0.07   0.3486328      4.669360 
1 1 1 -25 2  22 o 105.290 2.0366 101.876 257.300 257.300 106.329  6.0610  115.922  6.0610  -0.16  -0.73  0.35  -0.17  -4.555283      4.073267 
1 1 1 -25 2  23 o 109.597 2.1267 106.691 261.600 261.600 138.877  6.5382  103.227  6.5382  -0.32  -2.15  0.25  -0.08  16.26410       4.253389 
1 1 1 -25 2  24 o 74.639  2.3604 68.956  313.300 313.300 61.755   4.9633  50.301   4.9633  0.69   -0.73  0.02  0.27   7.672768       4.720752 
1 1 1 -25 2  25 o 96.769  1.8578 93.603  91.800  91.800  83.183   5.0588  105.136  5.0588  -0.06  1.83   0.36  0.02   -11.34301      3.715613 
1 1 1 -25 2  26 o 85.544  2.4352 82.590  107.100 107.100 66.336   5.8701  80.988   5.8701  -0.38  1.25   0.32  0.21   -8.563614      4.870478 
1 1 1 -25 2  27 o 89.687  2.9781 85.257  352.200 352.200 75.356   7.5404  86.810   7.5404  0.22   -0.03  -0.02 0.01   -6.385429      5.956298 
1 1 1 -25 2  28 o 52.898  6.8567 48.815  0.0000  0.0000  28.539   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 2  29 o 97.638  5.1078 94.764  0.0000  0.0000  96.450   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 2  30 o 56.787  17.282 53.614  0.0000  0.0000  38.036   21.380  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 2  31 o 55.620  15.838 52.317  0.0000  0.0000  36.318   18.469  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 2  32 o 148.434 7.5878 144.676 0.0000  0.0000  228.121  22.526  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 2  33 o 73.290  12.209 65.117  0.0000  0.0000  59.082   17.897  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 2  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 2  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 2  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 2  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 3  1  o 130.040 1.9598 125.088 98.000  98.000  164.839  7.2063  173.811  7.2063  -0.02  0.13   0.02  0.01   -3.449768      3.919568 
1 1 1 -25 3  2  o 108.140 1.5474 99.369  128.900 128.900 138.782  4.6770  97.118   4.6770  -2.06  2.56   0.07  0.31   19.26360       3.094848 
1 1 1 -25 3  3  o 136.199 1.8707 131.068 177.600 177.600 185.217  7.2063  186.172  7.2063  -0.03  0.00   -0.06 0.01   -0.3503876     3.741329 
1 1 1 -25 3  4  f 120.059 1.6107 115.262 45.200  45.200  173.572  5.3928  117.640  5.3928  4.92   4.96   0.01  -0.98  23.29373       3.221405 
1 1 1 -25 3  5  o 240.442 2.4638 234.359 306.100 306.100 594.213  16.751  564.290  16.751  0.11   -0.15  0.00  0.01   6.222473       4.927517 
1 1 1 -25 3  6  o 73.692  1.7438 68.162  35.200  35.200  58.510   3.6270  50.349   3.6270  0.62   0.44   -0.07 -0.20  5.537140       3.487689 
1 1 1 -25 3  7  o 204.295 2.0400 199.253 50.100  50.100  417.061  11.788  418.683  11.788  0.04   0.04   0.05  -0.26  -0.3971100     4.080019 
1 1 1 -25 3  8  o 215.604 2.3489 210.281 207.200 207.200 482.013  14.317  449.465  14.317  -0.98  -0.50  -0.17 -0.24  7.548065       4.697722 
1 1 1 -25 3  9  o 76.635  1.6741 70.166  66.100  66.100  56.696   3.6270  60.896   3.6270  0.10   0.22   0.06  -0.06  -2.740082      3.348248 
1 1 1 -25 3  10 o 156.362 1.9111 152.546 215.900 215.900 254.560  8.4472  235.137  8.4472  -0.71  -0.51  -0.08 -0.23  6.211151       3.822282 
1 1 1 -25 3  11 o 108.732 1.6606 101.666 223.800 223.800 116.160  5.1065  120.503  5.1065  -0.15  -0.14  -0.01 -0.12  -1.997063      3.321272 
1 1 1 -25 3  12 o 99.337  1.6314 94.391  151.300 151.300 95.162   4.5815  102.416  4.5815  -0.33  0.18   -0.06 0.10   -3.651245      3.262895 
1 1 1 -25 3  13 o 257.591 2.2541 251.022 116.300 116.300 685.461  16.417  643.989  16.417  -0.35  0.71   0.08  0.10   8.050034       4.508271 
1 1 1 -25 3  14 o 169.236 1.8856 164.836 157.000 157.000 274.604  9.0199  299.134  9.0199  -0.84  0.36   -0.13 0.14   -7.247314      3.771291 
1 1 1 -25 3  15 o 125.078 1.7942 119.841 339.400 339.400 155.390  6.3473  157.824  6.3473  0.14   -0.05  -0.21 0.18   -0.9729614     3.588430 
1 1 1 -25 3  16 o 232.539 2.1841 226.661 196.300 196.300 539.998  14.365  543.148  14.365  -0.02  -0.01  -0.02 -0.01  -0.6772766     4.368127 
1 1 1 -25 3  17 o 235.520 2.2138 229.549 51.000  51.000  559.326  14.747  552.024  14.747  0.06   0.07   0.01  -0.05  1.550140       4.427515 
1 1 1 -25 3  18 o 120.739 1.7232 117.621 277.200 277.200 134.248  5.8701  158.110  5.8701  0.13   -1.03  0.14  0.04   -9.881660      3.446449 
1 1 1 -25 3  19 o 71.810  2.1944 60.174  189.800 189.800 46.340   4.4383  57.269   4.4383  -1.13  -0.20  -0.33 -0.12  -7.609558      4.388853 
1 1 1 -25 3  20 o 168.835 1.8890 164.495 142.200 142.200 289.303  9.0199  281.668  9.0199  -0.18  0.14   -0.04 0.14   2.261337       3.777909 
1 1 1 -25 3  21 o 86.410  1.7808 80.412  281.100 281.100 80.558   4.3429  69.200   4.3429  0.11   -0.55  0.09  0.04   6.572388       3.561598 
1 1 1 -25 3  22 o 176.945 2.0025 172.510 34.900  34.900  313.404  10.022  314.024  10.022  0.01   0.01   -0.05 -0.13  -0.1753082     4.005003 
1 1 1 -25 3  23 o 131.772 1.7547 128.545 47.200  47.200  169.564  6.5382  178.345  6.5382  0.41   0.44   0.03  -0.44  -3.331985      3.509329 
1 1 1 -25 3  24 o 30.068  6.0058 21.251  0.0000  0.0000  9.4494   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 3  25 o 37.283  3.5029 25.269  40.800  40.800  6.8245   3.1498  24.196   3.1498  0.49   0.42   -0.00 -0.02  -23.64797      7.005764 
1 1 1 -25 3  26 o 76.390  2.5184 71.394  172.500 172.500 57.412   5.4405  59.846   5.4405  -0.10  0.01   -0.06 0.02   -1.593086      5.036875 
1 1 1 -25 3  27 o 66.244  3.6611 59.152  53.100  53.100  49.633   6.8245  39.372   6.8245  0.24   0.32   0.02  -0.06  7.744583       7.322140 
1 1 1 -25 3  28 o 22.304  9.1761 15.175  0.0000  0.0000  1.9090   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 3  29 o 59.847  5.9010 54.080  0.0000  0.0000  36.413   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 3  30 o 137.811 8.6748 134.320 0.0000  0.0000  196.957  23.910  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 3  31 o 169.385 6.8888 165.097 0.0000  0.0000  294.887  23.337  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 3  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 3  33 o 48.097  16.749 44.001  0.0000  0.0000  27.250   19.805  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 3  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 3  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 3  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 4  1  o 133.313 1.6358 128.381 158.500 158.500 165.555  6.1564  190.610  6.1564  -1.53  0.60   -0.25 0.23   -9.397110      3.271518 
1 1 1 -25 4  2  o 116.640 1.5770 109.573 11.600  11.600  138.448  5.2019  133.866  5.2019  0.24   0.05   -0.15 -0.07  1.963966       3.153904 
1 1 1 -25 4  3  o 71.536  1.9450 64.318  303.200 303.200 57.698   3.9134  45.147   3.9134  0.62   -0.94  0.08  0.18   8.772766       3.890099 
1 1 1 -25 4  4  f 85.942  1.7310 77.802  74.700  74.700  79.317   4.1997  68.723   4.1997  0.07   0.26   0.02  -0.01  6.163864       3.462073 
1 1 1 -25 4  5  o 169.528 2.0445 165.364 335.000 335.000 267.064  9.7834  309.204  9.7834  2.07   -0.97  -0.27 0.32   -12.42870      4.088928 
1 1 1 -25 4  6  o 266.707 2.6573 259.909 203.600 203.600 723.354  20.044  702.308  20.044  -0.34  -0.15  -0.09 -0.10  3.945587       5.314641 
1 1 1 -25 4  7  o 136.827 1.8288 131.544 149.800 149.800 201.396  7.0632  173.906  7.0632  -2.32  1.35   -0.41 0.72   10.04521       3.657556 
1 1 1 -25 4  8  o 209.187 2.2540 203.997 267.800 267.800 467.076  13.315  410.332  13.315  -0.08  -2.12  0.33  -0.03  13.56296       4.507928 
1 1 1 -25 4  9  o 152.420 1.8491 148.577 66.400  66.400  227.214  7.9699  237.952  7.9699  0.07   0.16   0.02  -0.02  -3.522476      3.698143 
1 1 1 -25 4  10 o 224.236 2.0926 218.431 156.900 156.900 487.931  13.267  519.238  13.267  -0.89  0.38   -0.17 0.18   -6.980835      4.185238 
1 1 1 -25 4  11 o 142.844 1.8798 139.089 319.800 319.800 214.233  7.5881  194.523  7.5881  0.87   -0.74  -0.05 0.32   6.899139       3.759562 
1 1 1 -25 4  12 o 117.769 1.4906 113.389 70.000  70.000  143.411  4.9633  134.248  4.9633  0.34   0.92   0.52  -0.43  3.890274       2.981287 
1 1 1 -25 4  13 o 70.761  1.9316 62.388  2.5000  2.5000  50.826   3.8657  49.442   3.8657  0.11   0.00   -0.14 -0.01  0.9779358      3.863184 
1 1 1 -25 4  14 o 158.712 1.8204 154.599 284.000 284.000 237.189  8.1608  267.589  8.1608  0.45   -1.81  0.39  0.21   -9.577148      3.640833 
1 1 1 -25 4  15 o 73.499  2.2928 66.579  25.400  25.400  62.709   4.7247  46.149   4.7247  0.70   0.33   -0.05 -0.06  11.26559       4.585688 
1 1 1 -25 4  16 o 167.648 1.9023 163.487 48.900  48.900  278.756  9.0199  284.101  9.0199  0.11   0.13   0.02  -0.15  -1.594147      3.804531 
1 1 1 -25 4  17 o 96.085  1.6865 85.743  159.800 159.800 89.483   4.5815  95.400   4.5815  -0.08  0.03   -0.01 0.01   -3.079460      3.372926 
1 1 1 -25 4  18 o 85.333  1.8403 80.127  233.300 233.300 76.215   4.4383  69.677   4.4383  -0.34  -0.46  0.09  -0.30  3.830994       3.680587 
1 1 1 -25 4  19 o 28.176  4.5620 4.5105  11.100  11.100  6.7291   3.5793  9.9743   3.5793  0.19   0.04   -0.04 -0.01  -5.559067      9.124022 
1 1 1 -25 4  20 o 177.448 1.8162 172.962 151.900 151.900 316.936  9.1153  313.738  9.1153  -0.07  0.04   -0.06 0.09   0.9009705      3.632358 
1 1 1 -25 4  21 o 57.238  2.4817 52.590  24.400  24.400  30.400   4.0088  35.411   4.0088  0.35   0.16   -0.08 -0.09  -4.377399      4.963339 
1 1 1 -25 4  22 o 63.098  2.3631 59.389  221.800 221.800 35.841   4.1997  44.240   4.1997  -0.31  -0.27  -0.01 -0.06  -6.655914      4.726129 
1 1 1 -25 4  23 o 90.841  2.0630 87.176  102.400 102.400 79.365   5.2974  86.142   5.2974  -0.06  0.28   0.08  0.04   -3.730034      4.126078 
1 1 1 -25 4  24 o 163.032 1.9499 158.733 153.400 153.400 246.734  8.9721  286.869  8.9721  -2.02  1.01   -0.29 0.38   -12.30922      3.899743 
1 1 1 -25 4  25 o 66.989  3.3620 63.464  200.100 200.100 40.947   6.3473  49.728   6.3473  -0.25  -0.09  -0.03 -0.02  -6.554272      6.724084 
1 1 1 -25 4  26 o 90.329  2.6905 86.885  328.400 328.400 84.138   6.8723  79.986   6.8723  0.16   -0.10  -0.06 0.11   2.298271       5.381025 
1 1 1 -25 4  27 o 62.148  5.0298 57.364  0.0000  0.0000  39.038   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 4  28 o 110.979 4.2788 108.170 0.0000  0.0000  124.178  9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 4  29 o 89.826  5.4723 85.714  0.0000  0.0000  81.895   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 4  30 o 46.796  16.884 42.149  0.0000  0.0000  23.528   20.283  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 4  31 o 127.213 8.6660 123.991 0.0000  0.0000  169.277  22.049  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 4  32 o 36.245  15.343 9.3266  0.0000  0.0000  6.4905   19.233  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 4  33 o 37.847  15.618 33.125  0.0000  0.0000  10.022   19.137  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 4  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 4  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 4  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 5  1  o 97.902  1.6029 80.446  230.500 230.500 97.262   4.4383  94.589   4.4383  -0.09  -0.11  0.02  -0.11  1.364906       3.205863 
1 1 1 -25 5  2  o 184.651 2.0834 180.111 336.400 336.400 341.132  10.881  341.657  10.881  0.02   -0.01  -0.18 0.20   -0.1421509     4.166836 
1 1 1 -25 5  3  o 110.744 1.4831 105.066 194.100 194.100 134.868  4.6292  111.149  4.6292  -2.39  -0.60  -0.49 -0.27  10.70883       2.966168 
1 1 1 -25 5  4  o 50.584  2.5841 37.033  53.100  53.100  31.737   3.6270  20.187   3.6270  0.61   0.81   0.03  -0.11  11.41583       5.168128 
1 1 1 -25 5  5  o 208.654 2.1838 203.673 200.600 200.600 445.743  12.885  426.319  12.885  -0.86  -0.32  -0.38 -0.34  4.654510       4.367570 
1 1 1 -25 5  6  f 203.692 2.5017 198.471 171.600 171.600 411.859  14.413  419.495  14.413  -0.19  0.03   -0.15 0.04   -1.874359      5.003440 
1 1 1 -25 5  7  o 68.551  1.6738 61.596  254.000 254.000 47.342   3.2452  46.722   3.2452  -0.01  -0.05  0.13  -0.08  0.4525223      3.347512 
1 1 1 -25 5  8  o 135.939 1.7380 129.371 312.500 312.500 188.940  6.6814  181.017  6.6814  0.19   -0.21  0.01  0.10   2.913879       3.476027 
1 1 1 -25 5  9  o 115.261 1.7865 106.398 10.700  10.700  136.920  5.8223  129.094  5.8223  0.84   0.16   -0.69 -0.27  3.395248       3.573081 
1 1 1 -25 5  10 o 181.210 1.9556 176.610 207.600 207.600 322.758  10.022  334.832  10.022  -0.21  -0.11  -0.04 -0.05  -3.331543      3.911242 
1 1 1 -25 5  11 o 93.712  1.5793 90.180  38.400  38.400  115.110  4.0565  64.332   4.0565  7.85   6.23   -0.34 -1.44  27.09280       3.158698 
1 1 1 -25 5  12 o 148.223 1.9925 144.457 222.600 222.600 214.997  8.3517  225.019  8.3517  -0.10  -0.09  -0.00 -0.02  -3.380737      3.985002 
1 1 1 -25 5  13 o 135.041 1.7618 130.828 127.200 127.200 184.358  6.7291  180.731  6.7291  -0.09  0.12   0.04  0.16   1.342941       3.523642 
1 1 1 -25 5  14 o 57.825  2.3447 49.480  228.700 228.700 37.225   3.8179  29.971   3.8179  -0.55  -0.63  0.04  -0.28  6.272442       4.689384 
1 1 1 -25 5  15 o 176.915 2.0927 172.339 197.100 197.100 356.022  10.404  273.650  10.404  -5.81  -1.79  -0.83 -0.56  23.28006       4.185399 
1 1 1 -25 5  16 o 122.467 2.0255 118.869 38.100  38.100  148.088  7.0154  152.335  7.0154  0.24   0.18   -0.10 -0.42  -1.734116      4.050926 
1 1 1 -25 5  17 o 171.518 2.1945 167.110 38.500  38.500  286.106  10.642  303.477  10.642  0.37   0.29   -0.03 -0.13  -5.064072      4.388939 
1 1 1 -25 5  18 o 116.605 1.8397 113.350 295.700 295.700 129.046  6.0610  143.459  6.0610  0.17   -0.35  0.03  0.04   -6.180138      3.679324 
1 1 1 -25 5  19 o 49.237  2.0225 39.983  3.0000  3.0000  25.007   2.8157  23.576   2.8157  0.24   0.01   -0.40 -0.04  1.453922       4.045099 
1 1 1 -25 5  20 o 85.719  1.8367 79.546  50.800  50.800  80.654   4.4383  66.861   4.4383  0.67   0.82   0.05  -0.23  8.045074       3.673378 
1 1 1 -25 5  21 o 51.540  2.5998 38.477  162.500 162.500 23.623   3.7702  29.875   3.7702  -0.69  0.22   -0.20 0.14   -6.065098      5.199543 
1 1 1 -25 5  22 o 49.557  3.0681 39.096  5.8000  5.8000  29.350   4.2474  20.426   4.2474  0.70   0.07   -0.12 -0.02  9.004211       6.136111 
1 1 1 -25 5  23 o 83.106  2.0507 80.046  248.000 248.000 70.107   4.8201  68.389   4.8201  -0.02  -0.06  0.04  -0.04  1.033661       4.101453 
1 1 1 -25 5  24 o 43.202  5.3577 31.732  0.0000  0.0000  18.851   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 5  25 o 99.970  3.8668 95.350  0.0000  0.0000  100.507  7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 5  26 o 35.551  6.6233 24.773  0.0000  0.0000  13.267   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 5  27 o 93.666  3.0309 90.133  292.500 292.500 82.992   8.0176  94.064   8.0176  0.20   -0.47  0.09  0.09   -5.910378      6.061769 
1 1 1 -25 5  28 o 39.524  11.200 31.439  0.0000  0.0000  17.085   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 5  29 o 76.822  6.1191 73.905  0.0000  0.0000  60.132   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 5  30 o 91.633  9.8435 89.313  0.0000  0.0000  88.862   18.040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 5  31 o 87.118  11.559 84.765  0.0000  0.0000  82.276   20.140  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 5  32 o 56.790  15.973 49.715  0.0000  0.0000  39.229   18.899  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 5  33 o 56.062  15.716 49.390  0.0000  0.0000  38.227   18.326  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 5  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 5  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 6  1  o 52.775  2.0352 47.777  72.600  72.600  20.999   2.9589  35.745   2.9589  0.75   2.38   0.33  -0.23  -13.97146      4.070416 
1 1 1 -25 6  2  o 89.059  1.9552 83.263  253.900 253.900 85.235   4.9156  73.781   4.9156  -0.06  -0.21  0.01  -0.01  6.430435       3.910485 
1 1 1 -25 6  3  o 199.011 2.5188 194.210 123.500 123.500 386.135  14.174  407.611  14.174  -0.57  0.86   0.21  0.49   -5.395645      5.037586 
1 1 1 -25 6  4  o 191.659 2.0017 186.814 357.900 357.900 392.244  10.833  344.091  10.833  1.39   -0.05  -0.15 0.01   12.56232       4.003308 
1 1 1 -25 6  5  o 85.067  1.6875 80.049  222.800 222.800 68.961   4.0565  75.977   4.0565  -0.54  -0.50  -0.03 -0.36  -4.123489      3.374923 
1 1 1 -25 6  6  o 72.192  1.7132 64.755  0.1000  0.1000  57.746   3.4839  46.865   3.4839  0.90   0.00   -0.16 -0.00  7.536263       3.426373 
1 1 1 -25 6  7  o 52.226  1.8046 44.583  254.800 254.800 22.049   2.6248  33.121   2.6248  -0.86  -3.19  0.97  -0.57  -10.59998      3.609236 
1 1 1 -25 6  8  o 94.328  1.8439 89.163  152.700 152.700 84.949   4.9156  93.301   4.9156  -0.56  0.29   -0.14 0.20   -4.426964      3.687893 
1 1 1 -25 6  9  o 129.900 1.5331 125.741 253.900 253.900 164.505  5.6314  173.286  5.6314  -0.11  -0.37  0.12  -0.07  -3.380005      3.066241 
1 1 1 -25 6  10 o 83.058  1.6899 72.398  290.800 290.800 74.497   3.9611  63.807   3.9611  0.12   -0.31  0.02  0.02   6.435356       3.379833 
1 1 1 -25 6  11 o 192.531 2.0121 187.400 225.900 225.900 402.457  10.929  341.132  10.929  -2.03  -2.10  0.02  -0.48  15.92613       4.024136 
1 1 1 -25 6  12 o 104.510 1.7910 101.358 342.200 342.200 93.587   5.2496  126.326  5.2496  2.84   -0.91  -0.40 0.29   -15.66293      3.581937 
1 1 1 -25 6  13 o 102.436 2.2608 97.755  216.600 216.600 112.629  6.5382  97.882   6.5382  -1.41  -1.05  -0.27 -0.88  7.198021       4.521622 
1 1 1 -25 6  14 o 75.249  2.2015 65.758  341.200 341.200 52.831   4.6770  60.753   4.6770  0.78   -0.27  -0.30 0.23   -5.264023      4.402991 
1 1 1 -25 6  15 o 50.658  3.1064 37.920  247.500 247.500 30.877   4.3906  21.094   4.3906  -0.14  -0.34  0.02  -0.02  9.656345       6.212815 
1 1 1 -25 6  16 o 141.292 1.9851 137.773 163.900 163.900 188.128  7.9222  212.133  7.9222  -0.69  0.20   -0.09 0.05   -8.494888      3.970104 
1 1 1 -25 6  17 o 167.402 2.0044 163.138 195.200 195.200 251.363  9.4494  311.686  9.4494  -3.62  -0.98  -0.54 -0.31  -18.01746      4.008798 
1 1 1 -25 6  18 o 80.208  2.1878 76.032  1.8000  1.8000  64.666   4.9633  64.284   4.9633  0.04   0.00   -0.48 -0.03  0.2379990      4.375595 
1 1 1 -25 6  19 o 210.714 2.4666 205.460 27.800  27.800  452.663  14.699  438.107  14.699  0.44   0.23   -0.19 -0.29  3.453934       4.933139 
1 1 1 -25 6  20 o 55.665  2.3461 47.257  237.300 237.300 24.626   3.6270  38.275   3.6270  -0.61  -0.96  0.06  -0.12  -12.26006      4.692147 
1 1 1 -25 6  21 o 73.613  2.0370 67.842  167.900 167.900 63.425   4.1997  45.911   4.1997  -0.44  0.09   -0.02 0.01   11.89655       4.073902 
1 1 1 -25 6  22 o 96.994  1.9137 93.705  158.900 158.900 95.878   5.2496  92.728   5.2496  -0.11  0.04   -0.05 0.05   1.623695       3.827495 
1 1 1 -25 6  23 o 108.557 1.9299 105.382 200.200 200.200 125.323  5.9178  111.197  5.9178  -0.71  -0.26  -0.14 -0.12  6.506439       3.859871 
1 1 1 -25 6  24 o 117.972 2.0027 115.015 233.200 233.200 142.647  6.6814  136.586  6.6814  -0.20  -0.27  0.07  -0.24  2.568802       4.005422 
1 1 1 -25 6  25 o 107.937 2.6589 101.978 161.600 161.600 132.959  8.0654  102.416  8.0654  -1.20  0.40   -0.11 0.08   14.14870       5.317882 
1 1 1 -25 6  26 o 63.315  4.0326 59.157  0.0000  0.0000  40.375   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 6  27 o 43.912  8.4528 37.072  0.0000  0.0000  20.569   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 6  28 o 79.889  4.6894 76.758  0.0000  0.0000  64.523   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 6  29 o 64.610  6.8325 59.899  0.0000  0.0000  42.904   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 6  30 o 147.259 7.0650 143.530 0.0000  0.0000  223.587  20.808  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 6  31 o 59.341  14.695 52.921  0.0000  0.0000  41.806   17.372  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 6  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 6  33 o 32.459  14.074 24.878  0.0000  0.0000  2.8634   16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 6  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 6  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 7  1  o 167.811 2.0526 163.429 330.200 330.200 294.362  9.7357  269.880  9.7357  1.12   -0.64  -0.20 0.34   7.294647       4.105242 
1 1 1 -25 7  2  o 121.789 1.6867 116.567 9.3000  9.3000  168.036  5.7746  130.096  5.7746  3.55   0.58   -0.57 -0.19  15.57637       3.373382 
1 1 1 -25 7  3  o 43.862  2.3359 39.346  245.900 245.900 14.317   2.8157  24.960   2.8157  -0.72  -1.62  0.20  -0.22  -12.13176      4.671820 
1 1 1 -25 7  4  o 78.825  1.7812 75.038  33.800  33.800  79.938   3.8657  46.674   3.8657  6.53   4.37   -0.61 -1.47  21.09974       3.562458 
1 1 1 -25 7  5  o 144.648 1.8328 141.148 307.000 307.000 200.155  7.4927  218.958  7.4927  0.87   -1.16  0.16  0.56   -6.499680      3.665555 
1 1 1 -25 7  6  o 210.877 2.0971 205.530 212.900 212.900 431.855  12.504  458.962  12.504  -0.42  -0.27  -0.03 -0.07  -6.427261      4.194170 
1 1 1 -25 7  7  o 73.701  1.7589 65.759  199.100 199.100 63.998   3.6270  45.529   3.6270  -2.17  -0.75  -0.35 -0.28  12.52982       3.517833 
1 1 1 -25 7  8  o 78.925  1.6269 67.569  35.900  35.900  58.748   3.6270  66.050   3.6270  0.99   0.72   -0.28 -0.86  -4.625786      3.253735 
1 1 1 -25 7  9  f 202.227 2.2231 197.020 75.000  75.000  382.890  12.695  437.344  12.695  0.40   1.50   0.18  -0.10  -13.46336      4.446173 
1 1 1 -25 7  10 o 122.808 1.5801 119.122 202.300 202.300 174.909  5.4405  128.760  5.4405  -4.74  -1.94  -0.68 -0.67  18.78921       3.160224 
1 1 1 -25 7  11 o 77.709  2.1767 70.645  7.5000  7.5000  72.016   4.7247  49.967   4.7247  1.25   0.17   -0.11 -0.03  14.18659       4.353331 
1 1 1 -25 7  12 o 128.753 2.1623 123.908 158.500 158.500 166.128  7.8745  165.984  7.8745  -0.00  0.00   -0.04 0.04   0.5560303E-01  4.324630 
1 1 1 -25 7  13 o 171.875 2.8590 167.513 220.900 220.900 282.908  13.888  310.063  13.888  -0.47  -0.40  -0.02 -0.11  -7.899658      5.718050 
1 1 1 -25 7  14 o 101.932 2.0721 98.056  14.100  14.100  110.624  5.9655  97.739   5.9655  0.64   0.16   -0.14 -0.07  6.320641       4.144280 
1 1 1 -25 7  15 o 137.150 1.9198 133.500 27.200  27.200  194.046  7.4450  182.831  7.4450  0.20   0.10   -0.03 -0.04  4.088669       3.839700 
1 1 1 -25 7  16 o 158.193 2.2880 154.354 195.400 195.400 231.223  10.213  271.264  10.213  -1.60  -0.44  -0.23 -0.14  -12.65556      4.576050 
1 1 1 -25 7  17 o 75.316  1.9940 68.227  201.800 201.800 55.933   4.2474  57.746   4.2474  -0.10  -0.04  -0.09 -0.09  -1.203934      3.988095 
1 1 1 -25 7  18 o 49.565  3.0504 45.505  240.400 240.400 14.222   3.9134  37.988   3.9134  -0.78  -1.38  0.04  -0.07  -23.97517      6.100739 
1 1 1 -25 7  19 o 72.140  1.8954 66.782  195.100 195.100 50.301   3.8657  54.024   3.8657  -0.08  -0.02  -0.01 -0.01  -2.580032      3.790870 
1 1 1 -25 7  20 o 76.769  2.3036 72.704  181.600 181.600 72.493   4.9156  47.104   4.9156  -1.32  -0.04  -0.10 -0.01  16.53610       4.607287 
1 1 1 -25 7  21 o 112.259 1.8752 107.955 34.200  34.200  110.720  5.9178  142.934  5.9178  2.34   1.59   -0.20 -0.50  -14.34799      3.750478 
1 1 1 -25 7  22 o 48.254  5.8847 37.672  0.0000  0.0000  23.576   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 7  23 o 74.104  2.3896 68.535  204.200 204.200 68.102   4.9156  43.572   4.9156  -3.24  -1.45  -0.49 -0.55  16.55122       4.779263 
1 1 1 -25 7  24 o 121.938 2.8663 118.850 315.500 315.500 175.481  9.7834  125.992  9.7834  0.25   -0.25  -0.00 0.01   20.29313       5.732640 
1 1 1 -25 7  25 o 119.697 2.7490 116.644 111.100 111.100 145.940  9.3062  142.552  9.3062  -0.03  0.08   0.05  0.04   1.415413       5.497915 
1 1 1 -25 7  26 f 54.981  4.5570 50.866  0.0000  0.0000  30.543   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 7  27 o 79.646  5.4228 75.322  0.0000  0.0000  64.380   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 7  28 o 41.479  9.5657 35.844  0.0000  0.0000  18.803   7.7790  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 7  29 o 176.194 4.6588 171.733 0.0000  0.0000  314.645  16.417  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 7  30 o 110.043 8.4569 106.722 0.0000  0.0000  127.041  18.612  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 7  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 7  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 7  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 7  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 8  1  o 189.320 2.2994 184.560 355.000 355.000 359.792  12.313  358.408  12.313  0.02   -0.00  -0.05 0.01   0.3655090      4.598824 
1 1 1 -25 8  2  o 185.260 2.0039 180.574 257.900 257.900 337.982  10.499  349.483  10.499  -0.11  -0.50  0.36  -0.16  -3.104156      4.007822 
1 1 1 -25 8  3  o 200.605 2.2712 195.564 82.000  82.000  396.921  12.885  409.473  12.885  0.03   0.22   0.08  -0.02  -3.128387      4.542385 
1 1 1 -25 8  4  o 33.136  2.5526 22.399  348.700 348.700 10.118   2.3862  11.931   2.3862  0.30   -0.06  -0.19 0.08   -2.736498      5.105143 
1 1 1 -25 8  5  o 93.819  1.8560 90.118  12.600  12.600  81.942   4.9156  94.541   4.9156  0.87   0.19   -0.22 -0.10  -6.714645      3.711979 
1 1 1 -25 8  6  o 144.986 2.1846 140.936 41.100  41.100  189.846  8.9244  232.368  8.9244  2.51   2.19   -0.11 -0.77  -14.66429      4.369245 
1 1 1 -25 8  7  o 86.206  1.9166 80.058  140.500 140.500 86.667   4.6292  63.091   4.6292  -0.82  0.68   -0.02 0.08   13.67406       3.833180 
1 1 1 -25 8  8  o 208.499 2.1987 203.210 90.500  90.500  400.262  12.933  472.182  12.933  -0.03  3.02   0.46  0.01   -17.24713      4.397468 
1 1 1 -25 8  9  o 119.376 1.9226 115.210 26.500  26.500  145.845  6.4905  139.593  6.4905  0.26   0.13   -0.10 -0.14  2.618561       3.845244 
1 1 1 -25 8  10 o 112.415 1.7874 108.015 178.700 178.700 121.076  5.6792  132.100  5.6792  -0.71  0.02   -0.28 0.01   -4.903366      3.574828 
1 1 1 -25 8  11 o 147.381 2.0385 143.679 192.400 192.400 211.465  8.4949  223.778  8.4949  -0.28  -0.06  -0.06 -0.03  -4.177200      4.076921 
1 1 1 -25 8  12 o 96.791  2.1981 91.683  70.100  70.100  98.025   6.0132  89.817   6.0132  0.25   0.68   0.34  -0.29  4.240349       4.396140 
1 1 1 -25 8  13 o 172.549 2.0731 168.171 173.600 173.600 298.944  10.118  297.655  10.118  -0.02  0.00   -0.03 0.01   0.3733978      4.146157 
1 1 1 -25 8  14 o 86.156  2.5215 82.334  262.800 262.800 65.477   6.1087  83.994   6.1087  -0.13  -1.05  0.16  -0.04  -10.74614      5.042907 
1 1 1 -25 8  15 o 326.013 3.5143 317.761 204.500 204.500 1075.84  32.405  1063.01  32.405  -0.01  -0.00  -0.00 -0.00  1.968903       7.028522 
1 1 1 -25 8  16 o 142.196 1.9114 138.541 312.500 312.500 210.129  7.6836  195.191  7.6836  0.35   -0.38  0.01  0.14   5.252457       3.822804 
1 1 1 -25 8  17 o 87.469  1.8141 81.001  135.400 135.400 74.115   4.4861  79.222   4.4861  -0.10  0.09   -0.00 0.03   -2.919037      3.628104 
1 1 1 -25 8  18 o 53.046  4.4084 46.532  0.0000  0.0000  28.300   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 8  19 o 76.140  2.2019 71.503  212.600 212.600 63.998   4.7247  52.592   4.7247  -0.60  -0.38  -0.06 -0.12  7.490211       4.403753 
1 1 1 -25 8  20 o 188.436 2.1764 183.760 180.800 180.800 365.137  11.597  347.527  11.597  -0.70  -0.01  -0.34 -0.01  4.672729       4.352763 
1 1 1 -25 8  21 o 101.714 2.1545 99.061  197.000 197.000 130.621  6.0610  80.081   6.0610  -2.79  -0.86  -0.17 -0.12  24.84398       4.309083 
1 1 1 -25 8  22 o 123.211 1.9727 120.105 139.800 139.800 157.012  6.8723  147.658  6.8723  -0.33  0.28   -0.03 0.18   3.795914       3.945403 
1 1 1 -25 8  23 o 100.564 2.0233 97.657  30.100  30.100  113.392  5.7269  90.246   5.7269  0.99   0.58   -0.06 -0.10  11.50813       4.046627 
1 1 1 -25 8  24 o 113.227 2.5431 110.451 12.000  12.000  142.266  8.1131  116.351  8.1131  1.28   0.27   -0.17 -0.08  11.44348       5.086120 
1 1 1 -25 8  25 o 14.232  6.8482 4.0161  0.0000  0.0000  -8.3040  5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 8  26 o 58.270  5.2417 54.519  0.0000  0.0000  34.457   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 8  27 o 116.762 4.4347 113.805 0.0000  0.0000  137.970  10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 8  28 o 38.632  9.7522 36.090  0.0000  0.0000  16.417   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 8  29 f 31.889  11.310 24.002  0.0000  0.0000  10.118   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 8  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 8  31 o 28.393  13.144 15.947  0.0000  0.0000  -9.1153  17.706  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 8  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 8  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 9  1  o 261.965 2.6473 255.363 230.400 230.400 691.808  19.615  684.459  19.615  -0.06  -0.08  0.02  -0.08  1.402740       5.294517 
1 1 1 -25 9  2  o 143.701 1.7849 138.668 241.900 241.900 209.604  7.2541  203.925  7.2541  -0.13  -0.24  0.14  -0.20  1.976044       3.569758 
1 1 1 -25 9  3  o 128.400 1.6956 125.245 150.800 150.800 169.325  6.1564  160.830  6.1564  -0.32  0.18   -0.09 0.14   3.307999       3.391229 
1 1 1 -25 9  4  o 227.702 2.3965 221.881 350.900 350.900 550.211  15.415  489.983  15.415  1.37   -0.22  -0.17 0.06   13.22516       4.793012 
1 1 1 -25 9  5  o 113.741 1.7518 107.594 310.000 310.000 123.796  5.6314  135.393  5.6314  0.37   -0.44  0.03  0.17   -5.097977      3.503605 
1 1 1 -25 9  6  f 156.198 1.7824 151.878 169.500 169.500 242.486  7.8745  246.113  7.8745  -0.17  0.03   -0.27 0.10   -1.161041      3.564842 
1 1 1 -25 9  7  o 212.422 2.4228 207.046 134.600 134.600 447.795  14.556  456.910  14.556  -0.05  0.05   0.00  0.02   -2.145569      4.845510 
1 1 1 -25 9  8  o 165.303 1.8986 161.107 68.900  68.900  272.839  8.8767  274.509  8.8767  0.01   0.02   0.01  -0.01  -0.5052338     3.797139 
1 1 1 -25 9  9  o 143.211 2.0640 139.457 343.100 343.100 216.381  8.3517  194.857  8.3517  0.88   -0.27  -0.18 0.12   7.514648       4.127941 
1 1 1 -25 9  10 o 136.194 1.9848 132.473 144.200 144.200 196.862  7.6359  175.100  7.6359  -0.91  0.66   -0.09 0.27   7.989426       3.969590 
1 1 1 -25 9  11 o 158.473 1.9488 154.415 199.700 199.700 246.113  8.7335  257.137  8.7335  -0.37  -0.13  -0.14 -0.12  -3.478271      3.897585 
1 1 1 -25 9  12 o 282.510 3.2018 275.398 116.500 116.500 818.707  25.580  785.968  25.580  -0.22  0.44   0.09  0.12   5.794250       6.403556 
1 1 1 -25 9  13 o 52.165  3.2124 38.864  105.100 105.100 24.912   4.7247  29.923   4.7247  -0.02  0.08   0.01  0.00   -4.803059      6.424808 
1 1 1 -25 9  14 o 116.661 1.6794 113.490 327.000 327.000 143.315  5.5360  129.475  5.5360  0.29   -0.19  -0.02 0.04   5.931732       3.358749 
1 1 1 -25 9  15 o 47.652  2.5813 42.553  60.900  60.900  18.851   3.4361  27.107   3.4361  0.46   0.82   0.11  -0.17  -8.663113      5.162567 
1 1 1 -25 9  16 o 113.640 2.0060 109.921 108.500 108.500 123.748  6.4428  135.298  6.4428  -0.12  0.37   0.07  0.05   -5.081490      4.011902 
1 1 1 -25 9  17 o 76.162  2.0877 71.079  201.100 201.100 62.996   4.4861  53.546   4.4861  -0.34  -0.13  -0.04 -0.03  6.203506       4.175372 
1 1 1 -25 9  18 o 78.050  2.0447 74.749  159.400 159.400 74.688   4.4383  48.869   4.4383  -1.08  0.40   -0.05 0.05   16.53984       4.089399 
1 1 1 -25 9  19 o 47.703  2.8668 39.232  286.700 286.700 22.001   3.8657  23.814   3.8657  0.04   -0.14  0.09  0.06   -1.900845      5.733517 
1 1 1 -25 9  20 o 41.276  5.2029 26.940  0.0000  0.0000  17.228   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 9  21 o 92.028  2.2010 88.793  101.700 101.700 87.765   5.7269  82.372   5.7269  -0.03  0.15   0.03  0.01   2.929977       4.401967 
1 1 1 -25 9  22 o 162.371 2.3122 158.263 335.000 335.000 312.688  10.499  221.106  10.499  3.11   -1.45  -0.13 0.15   28.20160       4.624403 
1 1 1 -25 9  23 o 64.604  3.1905 59.711  325.000 325.000 51.733   5.7269  33.550   5.7269  0.20   -0.14  -0.00 0.01   14.07263       6.381020 
1 1 1 -25 9  24 o 61.640  3.3202 54.483  170.900 170.900 32.261   5.7269  45.099   5.7269  -1.39  0.22   -0.33 0.11   -10.41348      6.640396 
1 1 1 -25 9  25 o 45.774  4.7960 42.981  0.0000  0.0000  21.237   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 9  26 o 13.679  6.4074 1.4145  0.0000  0.0000  -4.1997  4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 9  27 o 38.821  13.734 31.666  0.0000  0.0000  15.988   13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 9  28 o 61.203  5.8483 56.038  0.0000  0.0000  38.322   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 9  29 o 105.202 5.3076 101.752 0.0000  0.0000  112.963  11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 9  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 9  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 10 1  o 103.703 2.2957 99.741  296.000 296.000 112.438  6.7291  103.275  6.7291  0.07   -0.14  0.01  0.01   4.417938       4.591426 
1 1 1 -25 10 2  o 217.963 2.5336 212.476 46.300  46.300  499.910  15.606  453.665  15.606  1.28   1.33   0.02  -0.51  10.60837       5.067267 
1 1 1 -25 10 3  o 67.352  1.7651 60.339  334.700 334.700 51.590   3.3407  39.659   3.3407  0.85   -0.40  -0.10 0.12   8.857277       3.530140 
1 1 1 -25 10 4  o 183.859 2.2122 179.236 254.300 254.300 330.155  11.502  347.622  11.502  -0.10  -0.35  0.08  -0.05  -4.750107      4.424481 
1 1 1 -25 10 5  o 203.848 2.1029 198.685 273.000 273.000 426.224  12.122  406.752  12.122  0.00   -0.08  0.00  0.00   4.775970       4.205712 
1 1 1 -25 10 6  o 38.344  2.9031 31.231  41.200  41.200  10.881   3.0543  19.233   3.0543  0.98   0.86   -0.04 -0.27  -10.89053      5.806169 
1 1 1 -25 10 7  o 88.365  1.8192 83.546  283.300 283.300 71.538   4.5338  85.187   4.5338  0.06   -0.26  0.01  0.01   -7.723175      3.638419 
1 1 1 -25 10 8  o 44.796  2.1096 31.872  71.600  71.600  19.710   2.6725  20.521   2.6725  0.04   0.12   0.23  -0.17  -0.9055595     4.219270 
1 1 1 -25 10 9  o 90.060  2.2108 86.368  213.000 213.000 80.701   5.6314  81.942   5.6314  -0.05  -0.03  -0.05 -0.11  -0.6888885     4.421638 
1 1 1 -25 10 10 o 30.374  5.5482 22.091  0.0000  0.0000  9.5925   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 10 11 o 151.692 1.9915 147.855 25.700  25.700  235.996  8.5426  225.305  8.5426  0.13   0.06   -0.01 -0.02  3.523651       3.982915 
1 1 1 -25 10 12 o 88.585  2.3143 82.920  271.200 271.200 70.679   5.7746  87.192   5.7746  0.02   -0.94  0.16  0.01   -9.320137      4.628606 
1 1 1 -25 10 13 o 133.378 1.9140 129.935 189.600 189.600 191.421  7.2063  165.650  7.2063  -0.90  -0.15  -0.12 -0.04  9.660873       3.827979 
1 1 1 -25 10 14 o 54.905  1.9912 49.780  142.900 142.900 35.936   3.0543  25.007   3.0543  -0.44  0.33   -0.01 0.04   9.952450       3.982428 
1 1 1 -25 10 15 o 78.048  1.8756 75.451  178.500 178.500 70.727   4.1043  52.115   4.1043  -0.97  0.03   -0.09 0.00   11.92361       3.751123 
1 1 1 -25 10 16 o 138.778 1.9603 135.316 286.600 286.600 205.309  7.6836  181.352  7.6836  0.21   -0.71  0.09  0.06   8.631561       3.920641 
1 1 1 -25 10 17 o 142.297 2.2900 138.693 84.700  84.700  211.990  9.2107  194.857  9.2107  0.01   0.10   0.00  -0.00  6.020126       4.580097 
1 1 1 -25 10 18 o 58.600  2.7064 54.026  298.300 298.300 40.565   4.4383  29.016   4.4383  0.30   -0.55  0.04  0.06   9.854252       5.412738 
1 1 1 -25 10 19 o 100.825 1.9922 97.100  283.200 283.200 105.279  5.6792  98.789   5.6792  0.02   -0.08  0.01  0.00   3.218689       3.984444 
1 1 1 -25 10 20 o 68.784  2.1451 66.101  107.000 107.000 53.212   4.1520  42.140   4.1520  -0.10  0.34   0.02  0.01   8.048340       4.290261 
1 1 1 -25 10 21 o 97.120  1.9060 94.642  300.300 300.300 114.920  5.1542  76.359   5.1542  0.80   -1.37  0.04  0.06   19.85237       3.812036 
1 1 1 -25 10 22 o 87.716  2.1660 84.978  77.300  77.300  93.062   5.2974  62.996   5.2974  0.39   1.74   0.12  -0.06  17.13833       4.332045 
1 1 1 -25 10 23 o 100.584 2.5379 97.978  174.800 174.800 94.828   7.2063  109.288  7.2063  -0.79  0.07   -0.17 0.03   -7.188240      5.075789 
1 1 1 -25 10 24 o 105.527 2.8950 102.318 36.500  36.500  115.874  8.6381  109.193  8.6381  0.10   0.08   -0.01 -0.03  3.165703       5.790060 
1 1 1 -25 10 25 o 53.019  7.0210 49.104  0.0000  0.0000  29.016   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 10 26 o 118.616 4.1039 115.614 0.0000  0.0000  142.313  9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 10 27 o 97.910  7.2870 95.430  0.0000  0.0000  99.409   14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 10 28 o 57.001  7.1166 53.083  0.0000  0.0000  33.789   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 10 29 o 34.548  10.999 25.089  0.0000  0.0000  13.124   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 10 30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -25 11 1  o 173.350 2.4724 168.988 359.800 359.800 304.193  12.122  298.896  12.122  0.12   -0.00  -0.10 0.00   1.527954       4.944770 
1 1 1 -25 11 2  f 71.042  1.8352 67.247  71.900  71.900  45.815   3.6748  55.551   3.6748  0.25   0.77   0.16  -0.11  -6.852051      3.670385 
1 1 1 -25 11 3  o 199.342 2.2012 194.296 324.600 324.600 389.047  12.408  407.993  12.408  0.10   -0.07  -0.00 0.01   -4.752274      4.402412 
1 1 1 -25 11 4  o 180.100 2.0431 175.602 287.100 287.100 335.453  10.404  314.979  10.404  0.18   -0.59  0.14  0.09   5.683960       4.086273 
1 1 1 -25 11 5  o 27.359  3.7202 19.322  176.900 176.900 8.5903   2.8157  6.8245   2.8157  -0.17  0.01   -0.05 0.01   3.704262       7.440341 
1 1 1 -25 11 6  o 93.978  2.2085 89.643  133.200 133.200 87.431   5.8701  89.721   5.8701  -0.07  0.08   0.01  0.12   -1.218781      4.417038 
1 1 1 -25 11 7  o 121.984 2.0375 118.892 280.200 280.200 160.353  7.0154  138.400  7.0154  0.03   -0.19  0.01  0.00   8.998352       4.074964 
1 1 1 -25 11 8  o 91.232  1.8865 86.160  279.700 279.700 82.515   4.8679  84.328   4.8679  0.01   -0.05  0.03  0.01   -0.9938965     3.773067 
1 1 1 -25 11 9  o 68.822  2.3049 61.075  217.300 217.300 46.722   4.4861  48.344   4.4861  -0.07  -0.05  -0.02 -0.07  -1.178856      4.609704 
1 1 1 -25 11 10 o 79.602  2.1490 73.592  117.100 117.100 76.263   4.7724  52.019   4.7724  -1.39  2.72   0.35  0.49   15.22807       4.297993 
1 1 1 -25 11 11 o 155.987 1.9147 152.038 94.400  94.400  247.163  8.4472  240.768  8.4472  -0.01  0.15   0.07  0.01   2.049850       3.829442 
1 1 1 -25 11 12 o 21.656  5.7444 5.9586  0.0000  0.0000  4.9156   2.5294  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 11 13 o 130.975 1.8717 127.734 228.900 228.900 184.788  6.9200  159.685  6.9200  -0.77  -0.88  0.03  -0.21  9.583061       3.743465 
1 1 1 -25 11 14 f 123.604 1.7409 120.414 300.800 300.800 169.659  6.0610  137.493  6.0610  0.94   -1.58  0.13  0.24   13.01178       3.481779 
1 1 1 -25 11 15 o 113.320 1.7152 110.704 77.500  77.500  120.265  5.4883  137.493  5.4883  0.35   1.60   0.56  -0.26  -7.601639      3.430408 
1 1 1 -25 11 16 o 196.695 2.2138 191.575 121.300 121.300 348.863  12.265  430.328  12.265  -2.03  3.33   0.21  0.40   -20.70851      4.427611 
1 1 1 -25 11 17 o 101.145 1.9351 97.208  152.300 152.300 102.130  5.5360  103.179  5.5360  -0.03  0.02   -0.03 0.04   -0.5190125     3.870247 
1 1 1 -25 11 18 o 50.521  2.8813 46.881  100.100 100.100 32.977   4.0088  19.376   4.0088  -0.07  0.40   0.01  0.00   13.46103       5.762680 
1 1 1 -25 11 19 o 79.923  2.2331 77.358  65.500  65.500  73.447   5.0110  55.551   5.0110  1.00   2.18   0.39  -0.45  11.19614       4.466219 
1 1 1 -25 11 20 o 88.909  2.2016 86.667  116.300 116.300 80.749   5.5360  78.172   5.5360  -0.07  0.15   0.10  0.13   1.449280       4.403292 
1 1 1 -25 11 21 o 27.792  7.0314 6.5926  0.0000  0.0000  8.2563   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 11 22 o 80.301  2.8648 76.864  106.500 106.500 59.989   6.4905  70.488   6.4905  -0.04  0.13   0.01  0.00   -6.537498      5.729573 
1 1 1 -25 11 23 o 81.576  2.9185 78.230  185.200 185.200 84.424   6.5859  52.067   6.5859  -1.17  -0.11  -0.06 -0.01  19.83233       5.836981 
1 1 1 -25 11 24 o 23.423  8.8542 11.457  0.0000  0.0000  4.4383   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 11 25 o 48.287  10.842 25.254  0.0000  0.0000  26.057   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 11 26 o 24.425  10.261 11.597  0.0000  0.0000  2.0521   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 11 27 o 66.327  10.361 62.926  0.0000  0.0000  47.724   13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 11 28 o 29.925  10.747 16.390  0.0000  0.0000  8.8290   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 12 1  o 73.736  2.2422 70.183  99.200  99.200  46.006   4.6292  63.855   4.6292  -0.22  1.35   0.19  0.06   -12.10311      4.484406 
1 1 1 -25 12 2  o 131.753 1.7709 128.253 0.4000  0.4000  186.983  6.5859  161.451  6.5859  1.47   0.01   -0.31 -0.00  9.689445       3.541770 
1 1 1 -25 12 3  o 146.421 1.9360 142.688 310.700 310.700 215.379  8.0176  214.568  8.0176  0.02   -0.02  0.02  0.15   0.2770386      3.871956 
1 1 1 -25 12 4  o 126.715 2.1313 123.550 261.500 261.500 156.105  7.6359  166.175  7.6359  -0.06  -0.37  0.13  -0.04  -3.973373      4.262583 
1 1 1 -25 12 5  o 34.823  3.1678 25.697  116.900 116.900 15.272   3.0543  9.4971   3.0543  -0.19  0.38   0.03  0.04   8.291397       6.335670 
1 1 1 -25 12 6  o 93.295  2.0311 90.691  149.800 149.800 103.323  5.2974  72.636   5.2974  -2.39  1.39   -0.20 0.35   16.44601       4.062140 
1 1 1 -25 12 7  o 30.357  3.7010 17.539  110.000 110.000 10.261   3.1021  8.6858   3.1021  -0.11  0.29   0.19  0.16   3.059912       7.402056 
1 1 1 -25 12 8  o 172.113 2.4517 167.786 337.800 337.800 289.017  11.931  306.389  11.931  0.45   -0.18  -0.11 0.11   -5.046570      4.903315 
1 1 1 -25 12 9  o 123.215 1.9309 120.126 238.400 238.400 150.665  6.7291  153.910  6.7291  -0.05  -0.08  0.04  -0.07  -1.316895      3.861853 
1 1 1 -25 12 10 o 59.285  1.6269 50.222  129.500 129.500 32.214   2.7203  38.370   2.7203  -0.12  0.15   0.00  0.02   -5.192230      3.253897 
1 1 1 -25 12 11 o 69.019  1.9831 63.603  113.300 113.300 44.861   3.8657  50.826   3.8657  -0.35  0.82   0.35  0.37   -4.321632      3.966213 
1 1 1 -25 12 12 o 75.390  2.0266 70.504  290.900 290.900 64.523   4.2952  50.015   4.2952  0.47   -1.24  0.17  0.15   9.622040       4.053277 
1 1 1 -25 12 13 o 105.215 1.8435 102.165 274.300 274.300 135.966  5.3928  88.624   5.3928  0.43   -5.67  0.72  0.11   22.49786       3.687090 
1 1 1 -25 12 14 o 126.153 1.8896 123.020 111.100 111.100 148.374  6.7291  171.425  6.7291  -0.43  1.10   0.14  0.13   -9.136017      3.779189 
1 1 1 -25 12 15 o 112.536 1.6959 109.697 78.100  78.100  133.532  5.3928  120.646  5.3928  0.06   0.28   0.03  -0.01  5.725052       3.391804 
1 1 1 -25 12 16 o 41.427  2.8971 38.201  210.400 210.400 16.131   3.3884  18.517   3.3884  -0.15  -0.09  -0.03 -0.05  -2.880028      5.794122 
1 1 1 -25 12 17 o 110.304 2.0192 107.831 90.900  90.900  122.603  6.2996  121.792  6.2996  -0.00  0.10   0.97  0.03   0.3677597      4.038385 
1 1 1 -25 12 18 o 123.669 2.0007 120.448 88.200  88.200  170.566  6.9677  137.636  6.9677  0.06   2.00   0.27  -0.02  13.31367       4.001334 
1 1 1 -25 12 19 o 66.941  2.6247 64.465  121.900 121.900 58.844   4.8201  33.311   4.8201  -1.40  2.25   0.13  0.26   19.07075       5.249462 
1 1 1 -25 12 20 o 91.635  2.2096 88.796  316.400 316.400 72.397   5.6792  97.500   5.6792  1.14   -1.09  -0.01 0.17   -13.69726      4.419286 
1 1 1 -25 12 21 o 148.750 2.3807 144.919 241.300 241.300 246.972  9.9743  200.202  9.9743  -1.17  -2.14  0.18  -0.28  15.72086       4.761364 
1 1 1 -25 12 22 o 64.449  4.2578 61.238  0.0000  0.0000  42.045   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 12 23 o 59.099  6.3794 53.486  0.0000  0.0000  35.936   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 12 24 o 45.489  6.7145 41.478  0.0000  0.0000  21.428   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 12 25 o 22.818  10.184 16.886  0.0000  0.0000  -2.3862  9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 12 26 f 108.632 5.3377 104.686 0.0000  0.0000  120.742  11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 13 1  f 56.973  2.8647 52.480  196.200 196.200 25.962   4.5338  40.184   4.5338  -1.62  -0.47  -0.25 -0.16  -12.48104      5.729347 
1 1 1 -25 13 2  o 150.442 2.0079 146.590 141.600 141.600 231.510  8.5426  222.776  8.5426  -0.31  0.24   -0.05 0.21   2.902603       4.015756 
1 1 1 -25 13 3  o 152.465 1.9843 148.586 294.800 294.800 217.908  8.5426  249.120  8.5426  1.02   -2.22  0.44  0.52   -10.23561      3.968616 
1 1 1 -25 13 4  o 127.189 2.1149 123.954 141.500 141.500 188.367  7.5404  138.352  7.5404  -3.07  2.45   -0.11 0.48   19.66163       4.229860 
1 1 1 -25 13 5  o 110.546 1.9871 107.590 146.700 146.700 130.287  6.2041  115.206  6.2041  -1.40  0.92   -0.28 0.66   6.821037       3.974124 
1 1 1 -25 13 6  f 53.418  2.7622 44.887  226.300 226.300 32.166   4.1520  25.485   4.1520  -0.14  -0.15  0.00  -0.02  6.253891       5.524461 
1 1 1 -25 13 7  o 107.451 2.0886 103.699 98.500  98.500  114.967  6.3473  116.876  6.3473  -0.02  0.11   0.17  0.05   -0.8882904     4.177099 
1 1 1 -25 13 8  o 77.678  1.7461 73.839  123.500 123.500 53.880   3.8179  67.530   3.8179  -1.08  1.64   0.21  0.51   -8.785706      3.492206 
1 1 1 -25 13 9  o 115.689 1.6547 112.869 134.700 134.700 120.694  5.3928  148.422  5.3928  -2.70  2.72   0.01  1.09   -11.98370      3.309456 
1 1 1 -25 13 10 o 122.784 1.6766 119.789 323.000 323.000 153.242  5.8223  149.138  5.8223  0.20   -0.15  -0.07 0.23   1.671341       3.353286 
1 1 1 -25 13 11 o 132.074 2.0430 128.730 328.200 328.200 197.434  7.5881  154.197  7.5881  1.35   -0.84  -0.05 0.10   16.36885       4.086066 
1 1 1 -25 13 12 o 97.149  1.8792 94.675  239.800 239.800 88.194   5.1542  101.461  5.1542  -0.33  -0.56  0.05  -0.09  -6.828316      3.758482 
1 1 1 -25 13 13 o 59.421  2.1711 55.943  149.100 149.100 40.088   3.6270  31.164   3.6270  -0.92  0.55   -0.12 0.23   7.509529       4.342127 
1 1 1 -25 13 14 o 84.813  1.8148 81.460  81.800  81.800  78.124   4.3429  66.527   4.3429  0.13   0.88   0.18  -0.05  6.836746       3.629599 
1 1 1 -25 13 15 o 104.144 1.7015 101.440 329.000 329.000 106.329  5.0110  111.388  5.0110  0.46   -0.28  -0.25 0.48   -2.428719      3.403019 
1 1 1 -25 13 16 o 25.887  5.9314 7.9062  0.0000  0.0000  7.1109   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 13 17 o 65.961  2.2003 63.023  117.500 117.500 44.765   4.1043  42.808   4.1043  -0.06  0.12   0.06  0.09   1.483208       4.400619 
1 1 1 -25 13 18 o 49.362  2.9998 44.292  174.300 174.300 30.639   4.1043  19.328   4.1043  -0.95  0.09   -0.11 0.02   11.45671       5.999546 
1 1 1 -25 13 19 o 87.794  2.3166 85.163  353.000 353.000 86.285   5.7269  69.439   5.7269  0.99   -0.12  -0.14 0.03   9.594398       4.633244 
1 1 1 -25 13 20 o 96.165  2.2160 92.980  252.800 252.800 100.602  6.0132  85.903   6.0132  -0.31  -1.01  0.20  -0.14  7.642593       4.432050 
1 1 1 -25 13 21 o 98.206  2.5429 95.265  139.800 139.800 96.403   7.0632  98.407   7.0632  -0.14  0.12   -0.08 0.46   -1.020515      5.085867 
1 1 1 -25 13 22 o 157.807 2.5700 153.847 295.900 295.900 267.780  11.454  235.996  11.454  0.76   -1.57  0.27  0.34   10.07062       5.140094 
1 1 1 -25 13 23 o 103.540 3.9409 99.003  0.0000  0.0000  108.525  8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 13 24 o 49.099  6.8525 38.401  0.0000  0.0000  25.055   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 14 1  o 128.643 2.7179 125.296 332.900 332.900 146.656  9.8312  188.081  9.8312  1.98   -1.01  -0.17 0.24   -16.10057      5.435713 
1 1 1 -25 14 2  o 106.352 1.9360 103.304 312.100 312.100 110.624  5.8223  116.494  5.8223  0.21   -0.23  0.01  0.14   -2.759720      3.872082 
1 1 1 -25 14 3  o 177.094 2.2023 172.622 52.200  52.200  302.571  11.024  328.055  11.024  0.45   0.58   0.03  -0.13  -7.195221      4.404531 
1 1 1 -25 14 4  o 63.571  2.0455 59.120  103.100 103.100 38.657   3.6748  42.570   3.6748  -0.02  0.10   0.01  0.01   -3.077927      4.091031 
1 1 1 -25 14 5  o 101.830 2.1562 99.265  113.200 113.200 98.932   6.2041  109.622  6.2041  -0.35  0.81   0.25  0.26   -5.249039      4.312438 
1 1 1 -25 14 6  o 87.486  1.7380 84.954  124.400 124.400 72.350   4.2952  81.370   4.2952  -0.53  0.78   0.13  0.34   -5.155014      3.476094 
1 1 1 -25 14 7  o 72.797  1.9300 69.688  161.200 161.200 48.440   3.9611  58.223   3.9611  -1.14  0.39   -0.29 0.23   -6.719696      3.859904 
1 1 1 -25 14 8  o 94.949  1.7635 91.380  168.800 168.800 83.422   4.7247  97.834   4.7247  -1.01  0.20   -0.19 0.08   -7.589684      3.527018 
1 1 1 -25 14 9  o 103.035 1.8891 100.466 33.900  33.900  126.326  5.4405  88.576   5.4405  2.00   1.35   -0.08 -0.18  18.31882       3.778294 
1 1 1 -25 14 10 o 139.459 1.9600 136.014 94.800  94.800  196.098  7.7313  194.714  7.7313  -0.01  0.08   0.27  0.05   0.4962006      3.920063 
1 1 1 -25 14 11 o 31.546  4.3873 23.996  0.0000  0.0000  10.070   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 14 12 o 81.633  1.9470 79.711  144.800 144.800 72.063   4.4861  62.041   4.4861  -1.18  0.83   -0.22 0.61   6.138458       3.894070 
1 1 1 -25 14 13 o 47.691  2.3001 42.329  187.000 187.000 23.433   3.1021  22.383   3.1021  -0.19  -0.02  -0.39 -0.10  1.100758       4.600293 
1 1 1 -25 14 14 o 167.982 2.0089 163.786 5.0000  5.0000  282.622  9.5448  284.865  9.5448  0.09   0.01   -0.21 -0.04  -0.6676483     4.017847 
1 1 1 -25 14 15 o 30.661  3.8913 18.118  0.0000  0.0000  9.4971   2.3862  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 14 16 o 48.591  2.2350 42.120  313.200 313.200 29.732   3.0066  18.469   3.0066  1.06   -1.13  0.01  0.23   11.58957       4.469908 
1 1 1 -25 14 17 o 23.204  6.7778 15.181  0.0000  0.0000  5.6792   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 14 18 o 106.881 1.9716 104.403 325.200 325.200 131.241  5.9178  99.696   5.9178  2.64   -1.84  -0.20 0.53   14.75739       3.943228 
1 1 1 -25 14 19 o 192.016 2.4079 187.171 325.300 325.300 377.259  13.076  366.951  13.076  0.20   -0.14  -0.04 0.11   2.684250       4.815799 
1 1 1 -25 14 20 f 37.281  4.5444 25.648  0.0000  0.0000  14.126   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 14 21 o 49.304  5.4689 43.652  0.0000  0.0000  24.912   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 15 1  o 82.000  2.6243 79.132  134.600 134.600 60.896   6.0610  75.165   6.0610  -0.99  1.01   0.00  0.39   -8.700966      5.248673 
1 1 1 -25 15 2  o 120.701 1.8205 117.642 99.700  99.700  136.539  6.2041  156.439  6.2041  -0.10  0.61   0.06  0.02   -8.243881      3.640949 
1 1 1 -25 15 3  o 122.674 2.1077 119.593 356.800 356.800 161.212  7.3018  141.836  7.3018  0.87   -0.05  -0.15 0.02   7.897369       4.215394 
1 1 1 -25 15 4  o 55.348  2.2398 52.013  32.300  32.300  40.756   3.3884  22.287   3.3884  1.30   0.82   -0.05 -0.10  16.68454       4.479549 
1 1 1 -25 15 5  o 78.746  1.7251 76.541  72.100  72.100  70.584   3.8179  54.453   3.8179  0.30   0.92   0.08  -0.06  10.24221       3.450158 
1 1 1 -25 15 6  o 42.871  2.2930 38.346  41.800  41.800  20.569   2.7680  16.560   2.7680  0.31   0.28   -0.01 -0.10  4.675480       4.585937 
1 1 1 -25 15 7  o 18.280  6.3684 12.431  0.0000  0.0000  3.1021   2.8634  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 15 8  o 46.082  2.3449 43.215  0.6000  0.6000  20.521   3.0543  22.287   3.0543  0.10   0.00   -0.04 -0.00  -1.915905      4.689742 
1 1 1 -25 15 9  o 28.614  4.5866 18.977  0.0000  0.0000  8.3040   2.6248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 15 10 o 18.609  5.7960 9.7816  0.0000  0.0000  3.5316   2.3862  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 15 11 o 41.813  2.5537 37.267  172.100 172.100 21.953   2.9589  13.792   2.9589  -1.03  0.14   -0.16 0.04   9.758755       5.107367 
1 1 1 -25 15 12 o 10.974  5.0726 4.9909  0.0000  0.0000  -2.0999  2.6248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 15 13 o 71.382  2.3015 68.222  160.800 160.800 56.601   4.6292  46.388   4.6292  -0.29  0.10   -0.02 0.01   7.153755       4.603024 
1 1 1 -25 15 14 o 112.450 1.9666 109.378 172.500 172.500 109.288  6.2041  146.513  6.2041  -3.55  0.46   -0.53 0.14   -16.55164      3.933114 
1 1 1 -25 15 15 o 94.202  1.9888 91.787  347.000 347.000 91.964   5.2974  86.667   5.2974  0.27   -0.06  -0.10 0.05   2.811699       3.977668 
1 1 1 -25 15 16 o 34.329  3.9621 21.587  0.0000  0.0000  11.931   2.7203  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 15 17 o 19.943  7.0601 14.346  0.0000  0.0000  3.6748   3.5316  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 15 18 o 54.596  3.4528 50.532  0.0000  0.0000  30.114   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 16 1  o 32.690  7.7079 28.214  0.0000  0.0000  11.597   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 16 2  o 90.823  1.6354 88.459  256.600 256.600 80.367   4.1997  85.331   4.1997  -0.13  -0.56  0.42  -0.21  -2.732407      3.270819 
1 1 1 -25 16 3  o 64.853  2.0858 61.341  267.700 267.700 39.229   3.8179  45.576   3.8179  -0.01  -0.36  0.07  -0.01  -4.893623      4.171680 
1 1 1 -25 16 4  o 74.367  2.1352 71.278  100.900 100.900 58.796   4.4861  52.687   4.4861  -0.08  0.40   0.11  0.04   4.107117       4.270386 
1 1 1 -25 16 5  o 107.499 1.9327 103.771 216.500 216.500 122.603  5.8701  110.052  5.8701  -0.40  -0.30  -0.03 -0.08  5.837921       3.865476 
1 1 1 -25 16 6  f 31.153  4.7490 24.227  0.0000  0.0000  9.8789   2.9589  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 16 7  o 94.776  1.8672 92.020  227.500 227.500 104.277  4.9633  77.361   4.9633  -0.99  -1.08  0.01  -0.12  14.19997       3.734356 
1 1 1 -25 16 8  o 66.287  2.0372 61.798  270.400 270.400 45.672   3.8179  42.808   3.8179  0.00   -0.18  0.09  0.00   2.159874       4.074321 
1 1 1 -25 16 9  o 91.849  1.9107 88.903  151.100 151.100 86.190   4.9633  83.517   4.9633  -0.01  0.01   -0.00 0.00   1.454865       3.821404 
1 1 1 -25 16 10 o 51.328  2.3352 45.731  61.100  61.100  27.585   3.3884  25.580   3.3884  0.09   0.16   0.06  -0.09  1.952545       4.670475 
1 1 1 -25 16 11 o 32.647  4.5317 9.0247  0.0000  0.0000  10.833   2.9589  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 16 12 o 31.626  4.4516 18.047  0.0000  0.0000  10.165   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 16 13 o 20.127  6.6400 10.496  0.0000  0.0000  4.0565   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 17 1  o 44.017  3.3611 40.658  0.0000  0.0000  19.567   2.9589  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -25 17 2  o 40.465  3.5971 5.8992  0.0000  0.0000  16.560   2.9112  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 0  1  o 80.176  2.6552 79.491  0.0000  0.0000  64.523   4.2474  64.523   4.2474  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  2  o 58.857  3.4712 20.969  0.0000  0.0000  35.029   4.0565  35.029   4.0565  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  3  o 53.751  4.1783 10.765  0.0000  0.0000  29.446   4.4383  29.446   4.4383  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  4  o 55.656  2.7148 30.768  0.0000  0.0000  31.212   3.0066  31.212   3.0066  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  5  o 193.050 4.3558 193.045 0.0000  0.0000  373.727  16.799  373.727  16.799  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  6  o 232.216 4.6282 232.216 0.0000  0.0000  540.666  21.476  540.666  21.476  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  7  o 68.384  4.1848 67.230  0.0000  0.0000  47.342   5.6792  47.342   5.6792  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  8  o 42.841  4.7230 32.579  0.0000  0.0000  19.042   3.9611  19.042   3.9611  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  9  o 68.918  3.5516 68.557  0.0000  0.0000  47.915   4.8679  47.915   4.8679  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  10 o 113.427 2.9496 99.062  0.0000  0.0000  128.998  6.6814  128.998  6.6814  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  11 o 35.077  6.1796 31.121  0.0000  0.0000  13.315   3.9611  13.315   3.9611  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  12 o 190.846 3.1903 190.846 0.0000  0.0000  364.803  12.170  364.803  12.170  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  13 o 89.306  3.4311 89.296  0.0000  0.0000  80.176   6.1087  80.176   6.1087  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  14 o 146.848 2.9764 146.833 0.0000  0.0000  216.047  8.7335  216.047  8.7335  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  15 o 244.455 4.1317 244.455 0.0000  0.0000  598.842  20.187  598.842  20.187  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  16 o 182.308 3.4714 182.308 0.0000  0.0000  333.019  12.647  333.019  12.647  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  17 o 174.484 3.6550 174.484 0.0000  0.0000  305.148  12.742  305.148  12.742  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  18 o 199.704 4.0663 199.704 0.0000  0.0000  399.832  16.226  399.832  16.226  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  19 o 166.581 4.0017 166.581 0.0000  0.0000  278.327  13.315  278.327  13.315  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  20 o 86.765  3.3662 86.740  0.0000  0.0000  75.690   5.8223  75.690   5.8223  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  21 o 19.280  10.295 12.553  0.0000  0.0000  5.4405   5.3451  5.4405   5.3451  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  22 o 245.305 4.6340 245.305 0.0000  0.0000  603.566  22.717  603.566  22.717  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  23 o 77.167  3.5099 76.906  0.0000  0.0000  59.989   5.3928  59.989   5.3928  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  24 o 63.016  4.8663 44.361  0.0000  0.0000  40.518   6.0610  40.518   6.0610  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  25 o 226.907 4.2624 226.907 0.0000  0.0000  516.565  19.328  516.565  19.328  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  26 o 10.654  7.4810 1.3969  0.0000  0.0000  -5.2019  5.7269  -5.2019  5.7269  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  27 o 244.324 4.9464 244.324 0.0000  0.0000  599.844  24.148  599.844  24.148  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  28 o 25.053  13.297 12.928  0.0000  0.0000  9.4494   8.8767  9.4494   8.8767  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  29 o 144.781 5.5389 144.781 0.0000  0.0000  211.752  15.988  211.752  15.988  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  30 o 190.277 5.7426 190.277 0.0000  0.0000  365.566  21.810  365.566  21.810  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  31 o 213.005 9.1894 213.005 0.0000  0.0000  464.928  38.991  464.928  38.991  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -24 0  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 0  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 0  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 0  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 0  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 0  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 0  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 1  1  o 38.340  2.0800 18.915  123.100 123.100 12.981   2.2430  16.560   2.2430  -0.55  0.85   0.24  0.54   -4.667892      4.159947 
1 1 1 -24 1  2  f 272.383 2.7818 265.427 194.800 194.800 758.813  21.428  728.269  21.428  -0.53  -0.14  -0.13 -0.08  5.606689       5.563625 
1 1 1 -24 1  3  o 182.363 2.0550 177.951 134.900 134.900 321.422  10.595  344.663  10.595  -0.67  0.68   0.00  0.28   -6.372330      4.109951 
1 1 1 -24 1  4  o 58.183  1.7982 21.015  29.500  29.500  34.457   2.9589  33.311   2.9589  0.09   0.05   -0.06 -0.11  0.9842873      3.596396 
1 1 1 -24 1  5  o 236.060 2.4661 230.108 338.800 338.800 551.308  16.465  565.053  16.465  0.18   -0.07  -0.05 0.04   -2.911240      4.932233 
1 1 1 -24 1  6  o 115.881 1.5878 110.345 95.000  95.000  139.020  5.2019  129.809  5.2019  -0.04  0.46   0.14  0.03   3.974213       3.175621 
1 1 1 -24 1  7  o 164.389 1.8888 160.129 131.200 131.200 275.702  8.7812  265.346  8.7812  -0.38  0.43   0.05  0.39   3.149872       3.777694 
1 1 1 -24 1  8  o 208.464 2.1939 203.119 290.000 290.000 425.651  12.933  444.741  12.933  0.13   -0.36  0.07  0.06   -4.578629      4.387722 
1 1 1 -24 1  9  o 231.938 2.3735 225.999 236.300 236.300 513.988  15.558  564.194  15.558  -0.85  -1.28  0.11  -0.26  -10.82309      4.747038 
1 1 1 -24 1  10 o 283.792 2.5033 276.725 351.000 351.000 820.186  20.092  793.604  20.092  0.61   -0.10  -0.24 0.08   4.683411       5.006669 
1 1 1 -24 1  11 o 56.713  1.8225 27.982  186.900 186.900 28.873   2.9112  35.698   2.9112  -0.58  -0.07  -0.11 -0.03  -6.016769      3.645069 
1 1 1 -24 1  12 f 38.848  2.4838 13.927  137.000 137.000 13.745   2.7203  16.560   2.7203  -0.54  0.50   -0.04 0.59   -3.623985      4.967542 
1 1 1 -24 1  13 o 153.734 1.5731 149.381 29.400  29.400  218.290  6.8245  255.467  6.8245  2.91   1.64   -0.43 -0.71  -12.09135      3.146272 
1 1 1 -24 1  14 o 119.114 1.4912 115.017 264.500 264.500 154.006  5.0110  130.430  5.0110  -0.19  -2.01  0.43  -0.08  9.896271       2.982454 
1 1 1 -24 1  15 o 234.146 2.0034 228.465 200.800 200.800 553.456  13.267  544.341  13.267  -0.49  -0.19  -0.66 -0.59  1.946503       4.006743 
1 1 1 -24 1  16 o 249.271 2.1802 242.907 184.500 184.500 639.503  15.367  605.189  15.367  -0.69  -0.05  -0.13 -0.02  6.882797       4.360448 
1 1 1 -24 1  17 o 101.454 1.6890 95.674  21.200  21.200  115.874  4.8201  90.914   4.8201  1.39   0.54   -0.12 -0.11  12.30093       3.378068 
1 1 1 -24 1  18 o 86.827  2.0428 81.695  119.200 119.200 79.747   5.0110  71.348   5.0110  -0.39  0.70   0.18  0.29   4.836899       4.085678 
1 1 1 -24 1  19 o 118.051 1.8184 114.279 198.300 198.300 118.022  6.0132  162.787  6.0132  -5.55  -1.84  -0.89 -0.66  -18.96004      3.636867 
1 1 1 -24 1  20 o 154.607 1.8010 150.796 119.500 119.500 244.061  7.8745  234.564  7.8745  -0.20  0.35   0.12  0.20   3.071350       3.601973 
1 1 1 -24 1  21 o 136.335 1.9071 132.848 191.700 191.700 178.679  7.3495  193.712  7.3495  -0.42  -0.09  -0.08 -0.03  -5.513260      3.814174 
1 1 1 -24 1  22 o 142.722 1.7379 137.321 198.800 198.800 202.255  7.0154  205.595  7.0154  -0.03  -0.01  -0.01 -0.01  -1.170349      3.475847 
1 1 1 -24 1  23 o 90.307  2.0210 87.122  211.500 211.500 87.049   5.1542  76.502   5.1542  -0.32  -0.19  -0.03 -0.05  5.839516       4.042072 
1 1 1 -24 1  24 o 101.530 2.0793 97.597  163.800 163.800 98.216   5.9655  108.477  5.9655  -0.63  0.18   -0.21 0.13   -5.053001      4.158529 
1 1 1 -24 1  25 o 116.488 1.8404 112.761 15.200  15.200  131.146  6.0610  140.786  6.0610  0.20   0.05   -0.03 -0.02  -4.137894      3.680886 
1 1 1 -24 1  26 o 120.414 1.9338 116.741 126.600 126.600 143.840  6.5859  146.751  6.5859  -0.03  0.03   0.00  0.02   -1.208824      3.867597 
1 1 1 -24 1  27 o 85.114  2.5795 76.451  174.900 174.900 76.406   6.2041  69.152   6.2041  -0.28  0.02   -0.07 0.01   4.261360       5.159076 
1 1 1 -24 1  28 o 93.259  2.5349 89.943  190.500 190.500 91.344   6.6814  83.469   6.6814  -0.57  -0.11  -0.29 -0.11  4.221825       5.069822 
1 1 1 -24 1  29 o 25.550  9.0631 14.710  0.0000  0.0000  5.9178   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 1  30 o 49.511  6.1690 45.190  0.0000  0.0000  24.912   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 1  31 o 170.685 7.4654 166.362 0.0000  0.0000  298.848  25.485  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 1  32 f 63.011  14.035 59.481  0.0000  0.0000  44.956   17.228  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 1  33 o 47.860  17.082 38.666  0.0000  0.0000  25.580   20.712  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 1  34 o 57.950  17.510 52.438  0.0000  0.0000  41.281   22.001  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 1  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 1  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 1  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 1  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 2  1  o 151.253 1.7329 147.082 273.700 273.700 246.734  7.3972  211.847  7.3972  0.15   -2.35  0.47  0.06   11.53247       3.465762 
1 1 1 -24 2  2  o 124.748 1.7992 119.148 50.300  50.300  158.826  6.3473  152.717  6.3473  0.11   0.14   0.01  -0.06  2.448410       3.598353 
1 1 1 -24 2  3  o 139.538 1.6446 133.449 121.200 121.200 192.471  6.4905  197.244  6.4905  -0.05  0.09   0.02  0.04   -1.710068      3.289230 
1 1 1 -24 2  4  o 250.166 2.4558 243.472 76.500  76.500  684.650  17.324  571.591  17.324  1.19   4.97   0.65  -0.33  22.59669       4.911683 
1 1 1 -24 2  5  o 182.914 2.0999 177.916 269.200 269.200 306.675  10.833  364.517  10.833  -0.05  -3.60  0.66  -0.02  -15.81116      4.199713 
1 1 1 -24 2  6  o 250.444 2.4601 243.944 64.100  64.100  649.668  17.419  607.193  17.419  0.48   0.98   0.15  -0.19  8.479813       4.920294 
1 1 1 -24 2  7  o 141.423 1.7307 136.367 73.700  73.700  207.075  6.9200  193.378  6.9200  0.20   0.67   0.20  -0.13  4.842484       3.461481 
1 1 1 -24 2  8  o 319.605 2.9408 311.550 294.300 294.300 1038.91  26.582  1009.08  26.582  0.23   -0.51  0.16  0.18   4.666321       5.881646 
1 1 1 -24 2  9  o 207.181 2.0044 201.816 103.600 103.600 414.436  11.740  445.313  11.740  -0.33  1.38   0.40  0.20   -7.451797      4.008836 
1 1 1 -24 2  10 o 208.033 2.0773 202.347 253.600 253.600 448.177  12.217  418.731  12.217  -0.27  -0.93  0.20  -0.13  7.077194       4.154504 
1 1 1 -24 2  11 o 221.600 1.9574 216.407 257.300 257.300 505.493  12.265  477.957  12.265  -0.30  -1.31  0.51  -0.24  6.213150       3.914832 
1 1 1 -24 2  12 o 130.796 1.5941 124.822 343.500 343.500 152.669  5.8701  190.801  5.8701  2.94   -0.87  -0.41 0.26   -14.57669      3.188279 
1 1 1 -24 2  13 o 170.023 1.7069 165.149 5.7000  5.7000  287.681  8.2085  290.974  8.2085  0.09   0.01   -0.10 -0.02  -0.9683990     3.413882 
1 1 1 -24 2  14 o 85.616  1.4789 76.344  359.200 359.200 70.488   3.5793  76.263   3.5793  0.55   -0.01  -0.28 0.01   -3.372406      2.957895 
1 1 1 -24 2  15 o 171.293 1.6755 166.818 79.400  79.400  305.195  8.1131  282.336  8.1131  0.18   0.94   0.21  -0.08  6.672745       3.351039 
1 1 1 -24 2  16 o 105.355 1.5235 97.808  117.400 117.400 104.468  4.5338  117.879  4.5338  -0.37  0.72   0.10  0.14   -6.364426      3.047093 
1 1 1 -24 2  17 o 325.393 2.7490 317.032 235.500 235.500 1034.08  25.294  1088.73  25.294  -0.84  -1.22  0.18  -0.46  -8.396637      5.497921 
1 1 1 -24 2  18 o 253.444 2.2968 247.170 24.700  24.700  645.086  16.465  641.794  16.465  0.10   0.04   -0.23 -0.27  0.6496124      4.593683 
1 1 1 -24 2  19 o 157.587 1.8985 153.445 56.900  56.900  265.823  8.4472  231.987  8.4472  0.92   1.41   0.12  -0.27  10.73578       3.796922 
1 1 1 -24 2  20 o 195.324 2.1608 190.685 240.300 240.300 367.571  11.931  396.969  11.931  -0.74  -1.30  0.30  -0.51  -7.525467      4.321647 
1 1 1 -24 2  21 o 138.936 1.9674 132.627 67.300  67.300  191.946  7.7313  194.667  7.7313  0.04   0.10   0.13  -0.13  -0.9789581     3.934867 
1 1 1 -24 2  22 o 110.237 1.6693 104.970 275.900 275.900 117.019  5.2019  126.373  5.2019  0.00   -0.02  0.00  0.00   -4.242622      3.338575 
1 1 1 -24 2  23 o 86.040  2.3388 82.261  58.600  58.600  68.627   5.6792  79.986   5.6792  0.82   1.35   0.41  -0.80  -6.600632      4.677669 
1 1 1 -24 2  24 o 102.115 1.9080 98.872  59.500  59.500  93.873   5.4883  115.588  5.4883  1.06   1.80   0.26  -0.47  -10.63235      3.815902 
1 1 1 -24 2  25 o 107.129 1.8904 99.999  18.300  18.300  112.486  5.7269  117.497  5.7269  0.35   0.12   -0.28 -0.21  -2.338783      3.780730 
1 1 1 -24 2  26 o 63.771  2.4956 54.482  34.700  34.700  37.034   4.4861  44.765   4.4861  0.51   0.36   -0.06 -0.16  -6.061783      4.991146 
1 1 1 -24 2  27 f 133.942 1.9069 130.437 275.800 275.800 165.459  7.2063  194.762  7.2063  0.16   -1.58  0.29  0.06   -10.93849      3.813888 
1 1 1 -24 2  28 o 34.363  6.8396 30.409  0.0000  0.0000  12.408   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 2  29 o 68.886  5.1960 64.800  0.0000  0.0000  47.963   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 2  30 o 113.639 2.9890 110.761 204.500 204.500 122.031  9.5925  138.495  9.5925  -0.86  -0.39  -0.19 -0.22  -7.244339      5.977952 
1 1 1 -24 2  31 o 60.554  7.9995 55.027  0.0000  0.0000  37.797   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 2  32 o 33.651  14.774 29.354  0.0000  0.0000  -0.6681  19.090  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 2  33 o 41.584  15.967 38.082  0.0000  0.0000  16.560   18.708  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 2  34 o 82.489  12.381 78.773  0.0000  0.0000  74.640   20.426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 2  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 2  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 2  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 2  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 3  1  o 97.636  1.4967 92.751  173.200 173.200 82.801   4.1043  108.859  4.1043  -2.33  0.28   -0.32 0.08   -13.34415      2.993339 
1 1 1 -24 3  2  o 182.801 1.9832 177.305 250.200 250.200 300.948  10.213  369.862  10.213  -1.95  -5.43  0.89  -0.73  -18.84930      3.966335 
1 1 1 -24 3  3  o 167.490 2.0258 162.888 39.000  39.000  290.831  9.5925  271.025  9.5925  0.50   0.41   -0.03 -0.15  5.912445       4.051662 
1 1 1 -24 3  4  o 108.811 1.7426 101.482 46.800  46.800  130.000  5.3451  107.522  5.3451  2.12   2.26   0.06  -1.02  10.32898       3.485279 
1 1 1 -24 3  5  o 276.172 2.7127 269.239 190.200 190.200 767.737  21.189  760.769  21.189  -0.13  -0.02  -0.15 -0.06  1.261475       5.425372 
1 1 1 -24 3  6  o 305.556 3.0769 297.825 65.400  65.400  907.760  26.582  964.885  26.582  0.27   0.59   0.06  -0.07  -9.347839      6.153749 
1 1 1 -24 3  7  o 98.487  1.5069 92.474  217.300 217.300 114.299  4.1520  81.226   4.1520  -3.29  -2.51  -0.17 -0.62  16.79046       3.013720 
1 1 1 -24 3  8  o 164.592 1.9198 160.956 233.800 233.800 288.206  8.9244  254.703  8.9244  -1.96  -2.68  0.39  -1.22  10.17740       3.839536 
1 1 1 -24 3  9  o 89.228  1.4217 82.607  317.600 317.600 86.237   3.5793  73.352   3.5793  0.32   -0.29  -0.00 0.04   7.220535       2.843470 
1 1 1 -24 3  10 o 83.439  1.7902 78.527  71.400  71.400  61.182   4.1997  78.745   4.1997  0.65   1.93   0.34  -0.26  -10.52412      3.580371 
1 1 1 -24 3  11 o 144.819 1.7026 140.772 55.200  55.200  220.438  6.9677  199.630  6.9677  0.70   1.01   0.11  -0.31  7.184036       3.405264 
1 1 1 -24 3  12 o 143.398 1.5063 139.482 339.200 339.200 209.700  6.1087  201.873  6.1087  0.22   -0.08  -0.06 0.05   2.729019       3.012639 
1 1 1 -24 3  13 o 86.414  1.8082 81.788  296.300 296.300 65.191   4.3906  84.949   4.3906  0.98   -1.99  0.27  0.35   -11.43210      3.616440 
1 1 1 -24 3  14 o 240.296 2.1419 234.207 222.300 222.300 567.630  14.556  588.867  14.556  -0.38  -0.35  -0.02 -0.18  -4.418961      4.283817 
1 1 1 -24 3  15 o 218.485 2.0006 213.041 286.600 286.600 467.171  12.361  488.790  12.361  0.18   -0.60  0.17  0.11   -4.947464      4.001137 
1 1 1 -24 3  16 o 76.287  1.7031 70.804  238.800 238.800 57.889   3.6748  58.605   3.6748  -0.05  -0.09  0.24  -0.46  -0.4691925     3.406210 
1 1 1 -24 3  17 o 51.267  2.3387 44.726  189.300 189.300 25.103   3.3884  27.585   3.3884  -0.45  -0.07  -0.47 -0.16  -2.420326      4.677423 
1 1 1 -24 3  18 o 142.116 1.6987 138.432 91.000  91.000  210.034  6.8245  194.428  6.8245  -0.01  0.66   0.16  0.01   5.490494       3.397489 
1 1 1 -24 3  19 o 266.650 2.3429 259.868 132.200 132.200 682.502  17.658  742.730  17.658  -1.23  1.35   0.04  0.41   -11.29343      4.685709 
1 1 1 -24 3  20 o 179.495 2.2269 174.673 205.000 205.000 355.879  11.263  291.260  11.263  -3.08  -1.44  -0.35 -0.42  18.00011       4.453711 
1 1 1 -24 3  21 o 115.038 1.8565 110.701 54.100  54.100  109.431  5.9655  157.776  5.9655  3.83   5.29   0.41  -1.26  -21.01242      3.713068 
1 1 1 -24 3  22 o 87.241  2.1789 82.647  223.100 223.100 86.047   5.3451  67.052   5.3451  -1.69  -1.58  -0.04 -0.68  10.88609       4.357719 
1 1 1 -24 3  23 o 178.231 2.0736 173.987 206.500 206.500 324.810  10.452  311.781  10.452  -0.74  -0.37  -0.45 -0.59  3.654999       4.147162 
1 1 1 -24 3  24 o 121.729 2.1195 117.054 179.000 179.000 130.382  7.2541  167.798  7.2541  -1.36  0.02   -0.12 0.00   -15.36842      4.239061 
1 1 1 -24 3  25 o 144.005 1.9685 140.538 66.500  66.500  210.034  8.0176  205.595  8.0176  0.10   0.23   0.26  -0.28  1.541046       3.937055 
1 1 1 -24 3  26 o 135.501 1.9068 132.323 32.800  32.800  192.805  7.3018  175.386  7.3018  1.36   0.88   -0.36 -0.81  6.427750       3.813629 
1 1 1 -24 3  27 o 77.470  2.3894 74.753  226.000 226.000 45.767   5.1065  76.693   5.1065  -3.62  -3.75  0.04  -1.09  -19.95954      4.778766 
1 1 1 -24 3  28 o 150.550 2.3988 146.762 231.600 231.600 222.728  10.213  232.559  10.213  -0.17  -0.22  0.03  -0.11  -3.265091      4.797695 
1 1 1 -24 3  29 o 84.754  3.4293 81.285  222.400 222.400 62.853   8.1608  82.897   8.1608  -0.55  -0.50  -0.01 -0.09  -11.82487      6.858528 
1 1 1 -24 3  30 o 34.393  8.8349 29.367  0.0000  0.0000  12.695   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 3  31 o 49.796  7.1880 39.308  0.0000  0.0000  25.437   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 3  32 f 68.770  16.581 63.049  0.0000  0.0000  55.933   22.573  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 3  33 o 104.110 10.199 101.178 0.0000  0.0000  115.301  21.237  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 3  34 o 53.168  16.818 38.484  0.0000  0.0000  34.457   19.996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 3  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 3  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 3  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 3  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 4  1  o 92.876  1.3883 86.101  296.000 296.000 97.023   3.6270  76.215   3.6270  0.57   -1.16  0.08  0.11   11.20192       2.776547 
1 1 1 -24 4  2  o 143.462 1.8825 139.183 304.400 304.400 199.534  7.6359  212.611  7.6359  0.12   -0.17  0.01  0.02   -4.557449      3.765044 
1 1 1 -24 4  3  o 170.315 1.8739 165.323 56.100  56.100  276.991  9.0199  304.050  9.0199  0.93   1.38   0.20  -0.48  -7.943970      3.747882 
1 1 1 -24 4  4  o 203.848 2.0225 198.613 188.700 188.700 441.734  11.645  391.099  11.645  -1.13  -0.17  -0.10 -0.03  12.41983       4.044919 
1 1 1 -24 4  5  o 237.957 2.6239 232.059 185.900 185.900 576.984  17.658  557.847  17.658  -0.60  -0.06  -0.34 -0.07  4.021164       5.247739 
1 1 1 -24 4  6  o 99.788  1.4549 93.053  263.700 263.700 103.323  4.1043  96.021   4.1043  -0.07  -0.62  0.29  -0.07  3.658669       2.909797 
1 1 1 -24 4  7  o 253.703 2.4475 247.275 10.100  10.100  643.464  17.562  646.136  17.562  0.02   0.00   -0.01 -0.00  -0.5267181     4.894927 
1 1 1 -24 4  8  o 169.250 1.8784 164.883 310.200 310.200 309.204  8.9721  265.155  8.9721  1.90   -2.25  0.10  0.60   13.01308       3.756766 
1 1 1 -24 4  9  f 279.479 2.4642 272.317 147.300 147.300 757.047  19.471  808.351  19.471  -0.83  0.53   -0.07 0.15   -9.178406      4.928437 
1 1 1 -24 4  10 o 144.207 1.8163 136.172 48.300  48.300  221.440  7.3972  195.287  7.3972  1.03   1.16   0.04  -0.34  9.067795       3.632549 
1 1 1 -24 4  11 o 200.790 2.0001 195.730 26.200  26.200  407.993  11.358  399.307  11.358  0.13   0.07   -0.04 -0.05  2.162903       4.000141 
1 1 1 -24 4  12 o 128.810 1.6382 124.158 98.000  98.000  191.946  5.9178  142.027  5.9178  -1.08  7.72   1.71  0.49   19.37717       3.276303 
1 1 1 -24 4  13 o 363.271 2.9959 354.096 79.900  79.900  1329.97  30.782  1316.33  30.782  0.03   0.17   0.14  -0.05  1.878662       5.991785 
1 1 1 -24 4  14 o 58.442  2.6321 47.197  120.200 120.200 36.652   4.3429  31.880   4.3429  -0.22  0.38   0.09  0.15   4.083004       5.264189 
1 1 1 -24 4  15 o 278.056 2.5062 271.007 20.000  20.000  776.662  19.710  772.557  19.710  0.04   0.02   -0.05 -0.04  0.7380066      5.012347 
1 1 1 -24 4  16 o 191.934 1.8901 187.562 266.700 266.700 370.721  10.261  366.903  10.261  -0.02  -0.28  0.97  -0.11  0.9945984      3.780192 
1 1 1 -24 4  17 o 216.056 2.0539 210.622 273.500 273.500 470.464  12.551  464.403  12.551  0.01   -0.14  0.13  0.02   1.402649       4.107893 
1 1 1 -24 4  18 o 193.677 2.0317 188.758 255.200 255.200 393.915  11.120  357.740  11.120  -0.58  -2.20  0.74  -0.42  9.338974       4.063302 
1 1 1 -24 4  19 o 178.610 1.9681 174.264 38.100  38.100  299.039  9.9266  340.559  9.9266  1.48   1.16   -0.09 -0.36  -11.62308      3.936134 
1 1 1 -24 4  20 o 92.041  1.8884 84.419  185.700 185.700 86.190   4.9156  83.469   4.9156  -0.10  -0.01  -0.06 -0.01  1.477760       3.776789 
1 1 1 -24 4  21 o 170.532 1.8602 166.285 25.700  25.700  289.017  8.9721  293.408  8.9721  0.12   0.06   -0.09 -0.12  -1.287338      3.720349 
1 1 1 -24 4  22 o 65.644  2.9322 58.123  230.600 230.600 32.405   5.2974  55.646   5.2974  -1.21  -1.48  0.04  -0.22  -17.70274      5.864496 
1 1 1 -24 4  23 o 123.434 1.9010 120.377 226.400 226.400 147.086  6.6336  158.253  6.6336  -0.36  -0.38  0.01  -0.19  -4.523636      3.802083 
1 1 1 -24 4  24 o 84.979  2.1655 81.414  209.600 209.600 69.534   5.2019  75.309   5.2019  -0.59  -0.34  -0.31 -0.52  -3.397659      4.331082 
1 1 1 -24 4  25 o 44.656  2.6741 29.582  63.600  63.600  25.532   3.2930  15.176   3.2930  1.00   2.00   0.39  -0.52  11.59537       5.348122 
1 1 1 -24 4  26 o 75.469  1.9913 70.112  51.500  51.500  59.655   4.2474  54.596   4.2474  0.18   0.22   0.02  -0.10  3.351555       3.982608 
1 1 1 -24 4  27 o 122.809 2.4735 119.725 96.600  96.600  154.865  8.5903  148.135  8.5903  -0.03  0.25   0.14  0.03   2.739655       4.947034 
1 1 1 -24 4  28 o 24.992  8.5953 11.870  0.0000  0.0000  5.9178   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 4  29 o 116.713 2.9191 113.665 72.400  72.400  116.351  9.5448  159.780  9.5448  1.03   3.26   0.45  -0.32  -18.60501      5.838166 
1 1 1 -24 4  30 o 80.562  11.670 77.042  0.0000  0.0000  69.104   18.803  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 4  31 o 91.663  6.4820 88.449  0.0000  0.0000  85.760   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 4  32 f 72.319  15.049 69.727  0.0000  0.0000  60.800   21.046  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 4  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 4  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 4  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 4  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 4  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 5  1  o 96.720  1.5627 92.585  56.400  56.400  81.751   4.2474  106.282  4.2474  1.89   2.84   0.30  -0.72  -12.68105      3.125352 
1 1 1 -24 5  2  o 132.618 1.6542 128.217 6.9000  6.9000  178.870  6.2041  173.191  6.2041  0.13   0.02   -0.04 -0.01  2.141174       3.308309 
1 1 1 -24 5  3  o 152.320 1.7952 147.811 222.500 222.500 239.766  7.7313  224.828  7.7313  -0.28  -0.26  -0.01 -0.07  4.903366       3.590453 
1 1 1 -24 5  4  o 124.287 1.8178 120.960 12.600  12.600  176.054  6.3473  134.582  6.3473  4.91   1.10   -0.96 -0.45  16.68407       3.635684 
1 1 1 -24 5  5  o 157.546 1.9064 152.345 195.300 195.300 249.788  8.4949  247.163  8.4949  -0.02  -0.01  -0.01 -0.00  0.8330536      3.812774 
1 1 1 -24 5  6  o 144.948 2.1783 139.147 345.100 345.100 219.340  8.9244  201.634  8.9244  0.74   -0.20  -0.18 0.10   6.107574       4.356531 
1 1 1 -24 5  7  o 118.021 1.7021 112.000 13.400  13.400  144.318  5.6792  134.582  5.6792  0.28   0.07   -0.05 -0.02  4.124580       3.404164 
1 1 1 -24 5  8  o 273.788 2.5146 266.790 196.400 196.400 760.245  19.471  741.775  19.471  -0.31  -0.09  -0.11 -0.07  3.372894       5.029141 
1 1 1 -24 5  9  o 73.480  1.7594 69.272  40.100  40.100  62.280   3.6270  46.388   3.6270  2.28   1.92   -0.15 -0.86  10.81387       3.518808 
1 1 1 -24 5  10 o 46.319  1.8215 11.700  335.600 335.600 21.189   2.3862  21.762   2.3862  0.10   -0.04  -0.22 0.26   -0.6182022     3.643064 
1 1 1 -24 5  11 o 133.908 1.8734 129.897 59.100  59.100  212.038  7.0154  149.663  7.0154  2.85   4.77   0.32  -0.59  23.29040       3.746853 
1 1 1 -24 5  12 o 38.060  2.6711 33.395  6.0000  6.0000  13.029   2.8634  16.083   2.8634  0.28   0.03   -0.07 -0.02  -4.012554      5.342175 
1 1 1 -24 5  13 o 195.018 3.1168 190.023 17.600  17.600  365.566  17.181  397.589  17.181  0.75   0.24   -0.14 -0.09  -8.210236      6.233597 
1 1 1 -24 5  14 o 293.762 2.7054 286.327 80.000  80.000  855.120  22.478  874.782  22.478  0.08   0.44   0.26  -0.10  -3.346619      5.410891 
1 1 1 -24 5  15 o 147.052 2.0416 143.590 235.300 235.300 242.820  8.4472  191.755  8.4472  -2.66  -3.83  0.32  -0.85  17.36278       4.083151 
1 1 1 -24 5  16 o 85.171  2.0010 77.967  293.600 293.600 73.638   4.8201  71.634   4.8201  0.05   -0.11  0.09  0.10   1.176697       4.002054 
1 1 1 -24 5  17 o 71.828  1.6805 65.930  118.800 118.800 44.574   3.3884  59.226   3.3884  -0.68  1.23   0.13  0.21   -10.19893      3.361058 
1 1 1 -24 5  18 o 106.309 1.6538 102.903 243.500 243.500 105.184  4.9633  121.362  4.9633  -0.40  -0.80  0.11  -0.15  -7.609161      3.307652 
1 1 1 -24 5  19 o 240.483 2.1404 234.339 190.500 190.500 565.435  14.556  593.306  14.556  -0.62  -0.11  -0.16 -0.06  -5.794739      4.280869 
1 1 1 -24 5  20 o 192.304 1.9308 187.620 88.100  88.100  379.550  10.499  361.271  10.499  0.02   0.74   0.34  -0.02  4.752457       3.861504 
1 1 1 -24 5  21 o 46.888  3.3308 37.254  298.500 298.500 17.658   4.3429  27.012   4.3429  0.24   -0.45  0.03  0.05   -9.974709      6.661699 
1 1 1 -24 5  22 o 202.342 2.2598 197.195 71.100  71.100  410.857  12.933  409.950  12.933  0.01   0.02   0.12  -0.09  0.2240601      4.519656 
1 1 1 -24 5  23 o 54.724  2.9609 22.628  315.100 315.100 29.207   4.5815  30.973   4.5815  0.11   -0.11  -0.00 0.16   -1.613373      5.921885 
1 1 1 -24 5  24 o 108.021 1.8915 104.387 195.200 195.200 99.505   5.7269  135.727  5.7269  -1.59  -0.43  -0.11 -0.07  -16.76652      3.782901 
1 1 1 -24 5  25 o 42.047  4.2293 36.627  84.400  84.400  25.676   4.6292  11.883   4.6292  0.03   0.34   0.01  -0.00  16.92138       8.458508 
1 1 1 -24 5  26 o 113.114 2.1785 110.332 265.900 265.900 132.100  6.9677  124.703  6.9677  -0.03  -0.37  0.19  -0.03  3.269814       4.357081 
1 1 1 -24 5  27 o 101.922 2.5598 98.471  287.700 287.700 115.492  7.3495  93.873   7.3495  0.29   -0.91  0.11  0.08   10.60572       5.119668 
1 1 1 -24 5  28 f 168.173 2.4287 164.102 233.500 233.500 291.928  11.549  276.656  11.549  -0.65  -0.87  0.27  -0.89  4.540466       4.857358 
1 1 1 -24 5  29 o 141.305 5.0323 137.728 0.0000  0.0000  201.968  14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 5  30 f 81.931  5.2715 79.195  0.0000  0.0000  68.055   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 5  31 o 49.390  7.0054 43.369  0.0000  0.0000  25.055   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 5  32 o 68.533  15.566 64.887  0.0000  0.0000  55.551   20.855  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 5  33 o 48.369  17.171 42.742  0.0000  0.0000  27.394   20.903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 5  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 5  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 5  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 5  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 6  1  o 96.537  1.9127 88.371  327.600 327.600 103.132  5.2019  83.947   5.2019  1.75   -1.11  -0.22 0.47   9.936668       3.825448 
1 1 1 -24 6  2  o 292.605 3.1716 285.260 33.500  33.500  864.331  26.248  853.068  26.248  0.24   0.16   -0.16 -0.37  1.924591       6.343237 
1 1 1 -24 6  3  o 249.872 2.5324 243.610 353.500 353.500 632.010  17.897  619.077  17.897  0.26   -0.03  -0.15 0.04   2.587997       5.064707 
1 1 1 -24 6  4  o 49.626  2.4342 43.035  45.600  45.600  32.977   3.2930  17.562   3.2930  1.10   1.12   0.00  -0.15  15.53107       4.868361 
1 1 1 -24 6  5  o 308.281 3.2136 300.510 293.900 293.900 929.570  28.014  977.198  28.014  0.35   -0.79  0.16  0.17   -7.724854      6.427111 
1 1 1 -24 6  6  o 107.897 1.7046 103.899 265.300 265.300 117.258  5.2019  115.779  5.2019  -0.01  -0.07  0.12  -0.02  0.6855774      3.409141 
1 1 1 -24 6  7  o 148.574 1.7152 145.000 308.800 308.800 215.952  7.2063  225.973  7.2063  0.39   -0.49  0.08  0.38   -3.372726      3.430356 
1 1 1 -24 6  8  o 60.197  1.9393 52.339  279.100 279.100 39.420   3.2930  33.264   3.2930  0.14   -0.85  0.32  0.11   5.113564       3.878584 
1 1 1 -24 6  9  o 175.547 1.9035 171.139 23.900  23.900  301.378  9.4494  315.695  9.4494  0.31   0.14   -0.06 -0.06  -4.077896      3.807001 
1 1 1 -24 6  10 o 144.032 1.7109 138.355 136.000 136.000 213.470  6.9677  201.873  6.9677  -0.10  0.10   -0.00 0.01   4.025818       3.421709 
1 1 1 -24 6  11 o 89.208  1.6674 81.001  227.000 227.000 95.257   4.1520  65.430   4.1520  -1.98  -2.12  0.02  -0.33  16.71799       3.334773 
1 1 1 -24 6  12 o 273.123 2.7615 266.330 300.900 300.900 745.689  21.333  749.793  21.333  0.06   -0.10  0.17  0.31   -0.7513428     5.522978 
1 1 1 -24 6  13 o 27.040  4.5118 5.4893  256.700 256.700 9.5925   3.4361  5.7746   3.4361  -0.06  -0.27  0.04  -0.02  6.687710       9.023655 
1 1 1 -24 6  14 f 84.962  2.2849 74.265  244.900 244.900 69.820   5.4883  74.831   5.4883  -0.02  -0.05  0.00  -0.00  -2.948997      4.569761 
1 1 1 -24 6  15 o 285.504 2.6436 278.210 349.700 349.700 852.782  21.333  781.911  21.333  1.52   -0.28  -0.25 0.09   12.41144       5.287201 
1 1 1 -24 6  16 o 86.273  2.2395 80.887  130.900 130.900 66.671   5.4405  82.897   5.4405  -0.86  0.99   0.04  0.29   -9.403969      4.479073 
1 1 1 -24 6  17 o 267.399 2.5942 260.543 208.600 208.600 696.438  19.615  737.385  19.615  -0.82  -0.45  -0.14 -0.21  -7.656586      5.188461 
1 1 1 -24 6  18 o 105.520 1.8229 101.539 347.200 347.200 111.340  5.4405  111.627  5.4405  0.00   -0.00  -0.00 0.00   -0.1356888     3.645796 
1 1 1 -24 6  19 o 91.929  1.7151 87.871  298.200 298.200 75.356   4.4383  94.398   4.4383  0.71   -1.32  0.15  0.23   -10.35691      3.430231 
1 1 1 -24 6  20 o 254.724 2.2589 248.390 309.800 309.800 643.225  16.274  657.399  16.274  0.29   -0.35  0.07  0.40   -2.782242      4.517798 
1 1 1 -24 6  21 o 57.601  2.1733 53.374  163.400 163.400 36.079   3.5316  30.543   3.5316  -0.43  0.13   -0.11 0.07   4.805450       4.346669 
1 1 1 -24 6  22 o 82.653  1.7995 76.804  279.000 279.000 63.950   4.1997  73.066   4.1997  0.02   -0.12  0.01  0.00   -5.514183      3.598909 
1 1 1 -24 6  23 o 126.584 1.8993 122.880 292.200 292.200 176.293  6.7768  145.558  6.7768  0.37   -0.90  0.06  0.06   12.13993       3.798671 
1 1 1 -24 6  24 o 88.853  2.1635 84.880  297.900 297.900 91.248   5.3928  67.959   5.3928  1.03   -1.96  0.24  0.35   13.10560       4.326900 
1 1 1 -24 6  25 o 66.586  2.7121 62.578  303.900 303.900 45.720   5.1065  43.429   5.1065  0.03   -0.05  0.01  0.02   1.720154       5.424158 
1 1 1 -24 6  26 o 69.615  2.5782 64.062  263.500 263.500 53.499   5.0588  44.145   5.0588  -0.08  -0.71  0.19  -0.04  6.718338       5.156366 
1 1 1 -24 6  27 o 89.934  2.8372 87.297  158.400 158.400 86.619   7.2063  76.406   7.2063  -0.31  0.12   -0.05 0.04   5.678017       5.674456 
1 1 1 -24 6  28 o 44.054  6.3373 36.608  0.0000  0.0000  19.758   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 6  29 o 122.983 4.1910 119.870 0.0000  0.0000  152.574  10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 6  30 o 121.794 4.8980 118.710 0.0000  0.0000  150.235  11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 6  31 o 68.811  7.3517 66.260  0.0000  0.0000  48.917   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 6  32 o 43.308  17.158 39.967  0.0000  0.0000  17.849   22.049  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 6  33 o 56.234  15.890 50.486  0.0000  0.0000  38.322   18.660  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 6  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 6  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 6  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 7  1  o 252.541 2.5857 246.155 29.800  29.800  639.169  18.469  638.882  18.469  0.00   0.00   -0.02 -0.04  0.5668640E-01  5.171315 
1 1 1 -24 7  2  o 211.222 2.2385 205.834 6.5000  6.5000  467.266  13.363  426.796  13.363  1.42   0.16   -0.29 -0.07  9.579987       4.476899 
1 1 1 -24 7  3  o 135.463 1.6742 130.775 136.700 136.700 200.537  6.3950  167.512  6.3950  -0.88  0.83   -0.01 0.11   12.18970       3.348310 
1 1 1 -24 7  4  o 149.369 1.8865 142.809 175.600 175.600 221.201  7.9699  225.496  7.9699  -0.24  0.02   -0.32 0.05   -1.437775      3.773064 
1 1 1 -24 7  5  f 87.639  1.7251 82.212  15.100  15.100  66.909   4.2474  87.526   4.2474  2.36   0.64   -0.42 -0.25  -11.76237      3.450263 
1 1 1 -24 7  6  o 172.772 2.0139 168.240 49.300  49.300  283.338  9.8312  314.788  9.8312  0.81   0.94   0.03  -0.23  -9.101639      4.027809 
1 1 1 -24 7  7  o 111.437 1.5752 105.816 44.400  44.400  120.837  4.9633  127.757  4.9633  0.36   0.35   -0.01 -0.28  -3.104897      3.150307 
1 1 1 -24 7  8  o 216.538 2.3237 211.227 182.500 182.500 489.935  14.222  449.799  14.222  -2.24  -0.10  -0.80 -0.07  9.267654       4.647330 
1 1 1 -24 7  9  o 315.945 3.2364 308.017 23.300  23.300  1007.12  28.921  995.906  28.921  0.16   0.07   -0.13 -0.13  1.774872       6.472755 
1 1 1 -24 7  10 o 265.827 2.7125 258.931 316.200 316.200 676.155  20.378  741.250  20.378  1.47   -1.41  -0.02 0.44   -12.24396      5.424956 
1 1 1 -24 7  11 o 100.939 1.7724 89.253  27.000  27.000  104.850  5.0588  99.171   5.0588  0.67   0.34   -0.48 -0.66  2.813156       3.544816 
1 1 1 -24 7  12 o 273.933 4.0662 267.014 33.400  33.400  772.176  31.498  736.621  31.498  0.26   0.17   -0.02 -0.05  6.489624       8.132301 
1 1 1 -24 7  13 o 167.145 2.1100 162.937 307.500 307.500 284.292  9.9743  275.320  9.9743  0.13   -0.17  0.02  0.09   2.683929       4.220035 
1 1 1 -24 7  14 o 109.322 2.1769 106.407 323.900 323.900 123.128  6.7291  116.351  6.7291  0.42   -0.30  -0.13 0.40   3.099487       4.353784 
1 1 1 -24 7  15 o 84.282  2.4234 78.698  237.600 237.600 73.543   5.7746  68.866   5.7746  -0.18  -0.29  0.11  -0.23  2.774597       4.846761 
1 1 1 -24 7  16 o 173.695 1.8166 169.326 340.000 340.000 303.048  8.9244  301.091  8.9244  0.04   -0.01  -0.05 0.04   0.5632629      3.633108 
1 1 1 -24 7  17 o 88.323  1.9883 84.818  330.800 330.800 74.688   4.9633  81.656   4.9633  0.27   -0.15  -0.05 0.07   -3.944443      3.976548 
1 1 1 -24 7  18 o 28.723  4.3309 15.232  293.700 293.700 3.6270   3.6270  13.888   3.6270  0.42   -0.96  0.08  0.08   -16.89726      8.661798 
1 1 1 -24 7  19 o 203.607 1.9972 198.516 299.300 299.300 414.770  11.502  415.868  11.502  0.01   -0.02  0.08  0.13   -0.2695465     3.994360 
1 1 1 -24 7  20 o 131.376 1.9785 128.034 327.200 327.200 167.893  7.3495  178.059  7.3495  0.22   -0.14  -0.03 0.06   -3.868744      3.957009 
1 1 1 -24 7  21 o 119.158 1.8553 115.933 22.600  22.600  139.402  6.2519  145.129  6.2519  0.17   0.07   -0.06 -0.06  -2.403076      3.710547 
1 1 1 -24 7  22 o 92.941  1.9835 89.572  300.200 300.200 102.416  5.1542  72.063   5.1542  0.84   -1.45  0.07  0.13   16.32888       3.967085 
1 1 1 -24 7  23 o 95.353  2.7090 90.623  239.700 239.700 95.019   7.3018  87.765   7.3018  -0.10  -0.17  0.02  -0.04  3.803795       5.417999 
1 1 1 -24 7  24 o 134.103 2.0395 130.669 153.700 153.700 173.238  7.7313  187.651  7.7313  -0.51  0.25   -0.10 0.13   -5.373749      4.079074 
1 1 1 -24 7  25 o 79.048  2.2793 75.481  30.000  30.000  71.777   5.0588  54.310   5.0588  0.49   0.28   -0.02 -0.04  11.04836       4.558502 
1 1 1 -24 7  26 f 47.801  6.3398 35.188  0.0000  0.0000  23.242   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 7  27 o 67.275  2.8712 63.062  16.300  16.300  54.405   5.3928  37.559   5.3928  0.91   0.27   -0.08 -0.05  12.52073       5.742459 
1 1 1 -24 7  28 o 62.180  3.0122 58.942  6.3000  6.3000  38.609   5.2974  39.420   5.2974  0.07   0.01   -0.21 -0.05  -0.6523857     6.024353 
1 1 1 -24 7  29 o 40.344  10.027 34.699  0.0000  0.0000  17.801   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 7  30 o 140.792 5.1862 137.226 0.0000  0.0000  201.491  14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 7  31 o 95.568  5.6679 92.762  0.0000  0.0000  93.253   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 7  32 o 113.495 9.9026 110.357 0.0000  0.0000  137.350  22.478  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 7  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 7  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 7  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 8  1  o 79.690  2.2974 71.862  122.400 122.400 56.744   5.1542  70.870   5.1542  -0.97  1.53   0.24  0.51   -8.863358      4.594738 
1 1 1 -24 8  2  o 257.300 2.5051 250.814 196.900 196.900 662.601  18.231  664.128  18.231  -0.02  -0.01  -0.06 -0.04  -0.2967529     5.010108 
1 1 1 -24 8  3  o 35.874  2.9341 24.855  70.000  70.000  11.311   2.9589  14.604   2.9589  0.12   0.32   0.07  -0.06  -4.589676      5.868231 
1 1 1 -24 8  4  o 161.510 2.0061 157.643 0.4000  0.4000  256.183  9.1630  266.253  9.1630  0.55   0.00   -0.39 -0.01  -3.117401      4.012237 
1 1 1 -24 8  5  o 97.420  1.5770 93.365  142.400 142.400 98.693   4.3429  91.344   4.3429  -0.91  0.70   -0.25 0.96   3.772079       3.153990 
1 1 1 -24 8  6  o 196.990 2.5149 191.655 21.900  21.900  360.365  13.983  418.397  13.983  2.42   0.97   -0.33 -0.32  -14.72981      5.029879 
1 1 1 -24 8  7  o 104.299 1.6422 100.465 283.300 283.300 96.641   4.8201  121.840  4.8201  0.80   -3.38  0.81  0.41   -12.07982      3.284345 
1 1 1 -24 8  8  o 140.244 1.7927 136.531 133.700 133.700 195.335  7.1109  198.437  7.1109  -0.11  0.11   0.01  0.23   -1.105957      3.585375 
1 1 1 -24 8  9  f 392.664 3.7692 382.684 21.800  21.800  1581.48  41.854  1516.58  41.854  0.69   0.28   -0.14 -0.14  8.264679       7.538304 
1 1 1 -24 8  10 o 123.132 2.1930 118.641 178.400 178.400 148.374  7.6359  155.390  7.6359  -0.51  0.01   -0.48 0.03   -2.848747      4.385906 
1 1 1 -24 8  11 o 189.977 2.2229 185.059 126.600 126.600 342.134  11.931  381.506  11.931  -0.95  1.28   0.10  0.35   -10.36241      4.445770 
1 1 1 -24 8  12 o 129.957 1.9865 125.282 38.800  38.800  170.518  7.3018  167.750  7.3018  0.06   0.05   -0.02 -0.08  1.064972       3.973052 
1 1 1 -24 8  13 o 184.519 2.3319 179.875 259.200 259.200 345.093  12.170  337.218  12.170  -0.06  -0.29  0.28  -0.11  2.133804       4.663847 
1 1 1 -24 8  14 f 154.166 1.9595 148.859 352.600 352.600 232.846  8.5426  243.250  8.5426  0.14   -0.02  -0.03 0.01   -3.374237      3.918914 
1 1 1 -24 8  15 o 40.145  3.6146 26.987  194.900 194.900 16.226   4.1043  16.178   4.1043  -0.00  -0.00  -0.01 -0.01  0.5943680E-01  7.229169 
1 1 1 -24 8  16 o 176.838 2.1470 172.358 8.2000  8.2000  308.823  10.738  317.890  10.738  0.14   0.02   -0.04 -0.01  -2.563812      4.294008 
1 1 1 -24 8  17 o 113.012 2.6608 110.091 110.900 110.900 135.441  8.4949  121.028  8.4949  -0.22  0.58   0.12  0.11   6.376602       5.321522 
1 1 1 -24 8  18 f 41.126  2.9894 10.763  147.700 147.700 21.714   3.3884  12.838   3.3884  -0.80  0.51   -0.06 0.14   10.79217       5.978848 
1 1 1 -24 8  19 o 91.823  1.9846 87.690  134.700 134.700 85.187   5.1542  83.803   5.1542  -0.05  0.05   0.00  0.11   0.7536240      3.969205 
1 1 1 -24 8  20 o 56.146  3.2400 51.249  309.800 309.800 19.949   4.8201  46.149   4.8201  1.02   -1.23  0.02  0.10   -23.33265      6.479992 
1 1 1 -24 8  21 f 137.937 2.0803 134.482 299.100 299.100 196.862  8.1131  184.788  8.1131  0.18   -0.32  0.05  0.09   4.376709       4.160583 
1 1 1 -24 8  22 o 26.728  5.6233 15.820  0.0000  0.0000  7.4927   2.9112  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 8  23 o 61.676  2.5590 55.792  326.300 326.300 43.095   4.4383  33.645   4.4383  0.96   -0.64  -0.15 0.35   7.660484       5.118032 
1 1 1 -24 8  24 o 54.665  2.8478 47.062  130.500 130.500 27.537   4.3906  32.739   4.3906  -0.43  0.51   0.06  0.36   -4.758026      5.695580 
1 1 1 -24 8  25 o 111.179 2.6219 107.301 30.400  30.400  138.113  8.2085  111.293  8.2085  0.51   0.30   -0.02 -0.03  12.06205       5.243801 
1 1 1 -24 8  26 o 49.117  5.9270 44.130  0.0000  0.0000  24.530   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 8  27 f 109.266 2.4315 106.594 134.200 134.200 130.812  7.4927  109.813  7.4927  -1.01  1.04   0.01  0.31   9.608948       4.862927 
1 1 1 -24 8  28 o 119.622 2.8414 116.576 127.600 127.600 155.581  9.5925  133.627  9.5925  -0.54  0.70   0.04  0.14   9.176041       5.682859 
1 1 1 -24 8  29 f 104.471 4.7737 101.826 0.0000  0.0000  110.672  9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 8  30 o 86.840  6.2925 84.643  0.0000  0.0000  77.408   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 8  31 o 78.200  5.9502 74.422  0.0000  0.0000  62.614   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 8  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 8  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 8  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 9  1  o 171.144 2.1999 166.781 129.200 129.200 305.339  10.642  281.668  10.642  -0.31  0.39   0.02  0.08   6.915558       4.399780 
1 1 1 -24 9  2  o 176.043 2.2160 171.536 351.300 351.300 295.508  11.024  325.717  11.024  0.72   -0.11  -0.10 0.03   -8.580093      4.432024 
1 1 1 -24 9  3  o 123.632 1.6347 120.013 322.500 322.500 133.532  5.6792  173.763  5.6792  3.67   -2.82  -0.27 1.02   -16.27069      3.269363 
1 1 1 -24 9  4  o 65.425  1.8115 47.163  89.900  89.900  47.056   3.3407  38.847   3.3407  0.00   0.35   0.04  -0.00  6.273224       3.623040 
1 1 1 -24 9  5  o 106.611 1.6993 103.154 167.900 167.900 124.942  5.1065  103.132  5.1065  -1.42  0.31   -0.24 0.11   10.22873       3.398632 
1 1 1 -24 9  6  o 261.131 2.5654 254.482 153.600 153.600 674.246  18.946  692.858  18.946  -0.26  0.13   -0.07 0.09   -3.563782      5.130794 
1 1 1 -24 9  7  f 154.831 1.7001 151.090 136.600 136.600 238.239  7.4450  241.723  7.4450  -0.18  0.17   -0.03 0.61   -1.125061      3.400157 
1 1 1 -24 9  8  o 208.151 2.5386 202.842 339.000 339.000 450.706  14.938  418.158  14.938  0.53   -0.20  -0.07 0.06   7.818314       5.077130 
1 1 1 -24 9  9  o 187.750 2.1299 183.468 162.200 162.200 350.677  11.311  355.497  11.311  -0.35  0.11   -1.01 0.72   -1.283661      4.259884 
1 1 1 -24 9  10 o 48.821  2.7774 38.785  86.100  86.100  29.255   3.7702  19.090   3.7702  0.04   0.66   0.07  -0.01  10.41069       5.554717 
1 1 1 -24 9  11 o 136.084 2.1727 132.562 177.300 177.300 174.670  8.3517  196.719  8.3517  -0.75  0.04   -0.13 0.01   -8.101059      4.345406 
1 1 1 -24 9  12 o 117.133 2.1185 113.094 139.600 139.600 142.170  7.0154  132.816  7.0154  -0.25  0.22   -0.02 0.10   3.992874       4.236932 
1 1 1 -24 9  13 o 181.031 2.5947 176.387 186.800 186.800 367.523  13.220  291.976  13.220  -3.46  -0.41  -0.46 -0.11  20.86577       5.189351 
1 1 1 -24 9  14 o 111.976 1.8007 108.808 198.400 198.400 139.211  5.6792  112.629  5.6792  -1.03  -0.34  -0.09 -0.07  11.86967       3.601439 
1 1 1 -24 9  15 o 102.794 1.6679 99.227  174.700 174.700 128.712  4.7724  85.140   4.7724  -5.64  0.52   -0.92 0.17   21.19392       3.335730 
1 1 1 -24 9  16 o 96.791  1.8627 93.168  152.500 152.500 108.047  5.0588  80.654   5.0588  -0.56  0.29   -0.02 0.02   14.15096       3.725452 
1 1 1 -24 9  17 o 194.819 2.2877 189.895 101.200 101.200 395.394  12.599  366.139  12.599  -0.18  0.91   0.22  0.09   7.508209       4.575485 
1 1 1 -24 9  18 o 94.385  1.9143 90.400  218.400 218.400 85.331   5.1065  93.301   5.1065  -0.18  -0.14  -0.01 -0.04  -4.222046      3.828523 
1 1 1 -24 9  19 o 64.853  2.1969 59.958  198.900 198.900 37.368   4.0088  47.295   4.0088  -1.15  -0.39  -0.30 -0.23  -7.653107      4.393778 
1 1 1 -24 9  20 o 129.200 1.9597 125.735 135.000 135.000 161.880  7.1586  172.952  7.1586  -0.52  0.52   0.00  0.42   -4.284813      3.919495 
1 1 1 -24 9  21 o 58.274  2.9141 52.899  315.800 315.800 38.752   4.7724  29.875   4.7724  0.72   -0.70  -0.01 0.32   7.616344       5.828178 
1 1 1 -24 9  22 o 58.175  2.7269 49.130  126.000 126.000 33.264   4.4861  34.839   4.4861  -0.13  0.18   0.15  0.45   -1.353592      5.453860 
1 1 1 -24 9  23 f 19.461  6.8246 1.9878  0.0000  0.0000  3.4361   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 9  24 o 56.520  2.5975 52.098  99.700  99.700  32.643   4.1520  31.641   4.1520  -0.01  0.04   0.03  0.01   0.8866043      5.194974 
1 1 1 -24 9  25 o 67.402  5.2396 63.497  0.0000  0.0000  46.054   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 9  26 o 52.120  5.1735 47.046  0.0000  0.0000  27.537   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 9  27 o 95.066  2.3288 92.335  111.400 111.400 96.928   6.2519  85.187   6.2519  -0.24  0.61   0.11  0.10   6.174713       4.657529 
1 1 1 -24 9  28 o 47.843  6.4339 43.854  0.0000  0.0000  23.480   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 9  29 o 82.502  4.7144 78.805  0.0000  0.0000  69.104   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 9  30 o 33.437  11.352 28.570  0.0000  0.0000  11.692   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 9  31 o 53.486  8.3428 47.421  0.0000  0.0000  30.162   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 9  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 9  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 10 1  o 117.616 2.3958 113.666 58.600  58.600  137.970  7.9699  139.307  7.9699  0.03   0.05   0.08  -0.16  -0.5680695     4.791564 
1 1 1 -24 10 2  o 39.189  2.7655 14.610  70.200  70.200  16.942   3.0543  13.935   3.0543  0.04   0.11   0.01  -0.01  3.836094       5.531016 
1 1 1 -24 10 3  o 67.212  1.7595 62.315  118.200 118.200 42.665   3.3407  47.867   3.3407  -0.25  0.46   0.13  0.20   -3.869766      3.518929 
1 1 1 -24 10 4  o 148.844 1.7004 144.404 279.100 279.100 223.444  7.1586  220.151  7.1586  0.01   -0.04  0.02  0.01   1.106186       3.400883 
1 1 1 -24 10 5  o 113.075 1.6265 108.630 194.600 194.600 126.851  5.2019  129.141  5.2019  -0.15  -0.04  -0.25 -0.14  -1.012939      3.253088 
1 1 1 -24 10 6  o 105.710 1.7718 100.912 114.200 114.200 111.149  5.2974  112.629  5.2974  -0.03  0.07   0.11  0.13   -0.6997681     3.543535 
1 1 1 -24 10 7  o 90.598  1.6636 87.027  38.500  38.500  90.437   4.2474  74.306   4.2474  1.78   1.42   -0.19 -0.83  8.902344       3.327101 
1 1 1 -24 10 8  o 115.236 1.9484 111.756 143.000 143.000 128.044  6.3473  138.066  6.3473  -0.32  0.24   -0.03 0.12   -4.348473      3.896876 
1 1 1 -24 10 9  o 26.379  4.1255 19.302  52.400  52.400  11.263   3.1975  3.3407   3.1975  0.43   0.56   0.02  -0.07  14.19709       8.250940 
1 1 1 -24 10 10 o 50.145  2.9109 41.727  152.200 152.200 30.973   4.0565  20.092   4.0565  -0.66  0.35   -0.05 0.07   10.84959       5.821722 
1 1 1 -24 10 11 o 133.452 2.0372 130.082 17.700  17.700  170.327  7.6836  186.744  7.6836  1.27   0.41   -0.56 -0.40  -6.150940      4.074461 
1 1 1 -24 10 12 o 68.984  1.9238 62.132  160.200 160.200 59.655   3.6748  37.034   3.6748  -3.65  1.31   -0.60 0.50   16.39587       3.847547 
1 1 1 -24 10 13 o 177.144 2.2204 172.666 198.100 198.100 350.963  11.072  280.236  11.072  -4.47  -1.46  -0.68 -0.50  19.96315       4.440721 
1 1 1 -24 10 14 o 252.936 2.5886 246.532 326.600 326.600 631.008  18.517  653.295  18.517  0.17   -0.11  -0.01 0.03   -4.405670      5.177174 
1 1 1 -24 10 15 o 68.332  1.9508 61.328  209.100 209.100 46.436   3.7702  47.151   3.7702  -0.02  -0.01  -0.02 -0.03  -0.5238113     3.901552 
1 1 1 -24 10 16 o 123.532 1.7801 120.216 171.600 171.600 140.691  6.2041  165.603  6.2041  -2.30  0.34   -0.69 0.21   -10.08317      3.560166 
1 1 1 -24 10 17 o 56.930  2.6746 52.908  9.5000  9.5000  39.086   4.2474  26.630   4.2474  1.89   0.32   -0.50 -0.17  10.93977       5.349292 
1 1 1 -24 10 18 o 111.577 2.1796 108.418 166.800 166.800 118.833  6.8723  131.146  6.8723  -0.97  0.23   -0.44 0.22   -5.517639      4.359233 
1 1 1 -24 10 19 o 124.166 2.1354 120.519 139.600 139.600 147.229  7.4927  162.357  7.4927  -0.50  0.43   -0.03 0.17   -6.092087      4.270838 
1 1 1 -24 10 20 o 73.349  2.1178 70.227  174.400 174.400 56.362   4.3906  51.685   4.3906  -0.09  0.01   -0.01 0.00   3.188156       4.235689 
1 1 1 -24 10 21 o 98.396  1.9069 95.848  237.600 237.600 103.991  5.2974  90.485   5.2974  -0.51  -0.80  0.10  -0.20  6.863029       3.813814 
1 1 1 -24 10 22 o 93.392  2.1325 90.419  155.600 155.600 90.103   5.6314  85.092   5.6314  -0.40  0.18   -0.22 0.25   2.682785       4.265095 
1 1 1 -24 10 23 o 118.687 2.2261 115.667 148.300 148.300 165.698  7.3972  119.310  7.3972  -1.85  1.14   -0.07 0.14   19.54211       4.452176 
1 1 1 -24 10 24 o 34.304  6.6364 28.941  0.0000  0.0000  12.408   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 10 25 f 93.525  2.7062 90.963  117.900 117.900 88.385   7.1586  88.051   7.1586  -0.01  0.03   0.24  0.36   0.1785889      5.412334 
1 1 1 -24 10 26 o 50.715  5.2227 42.908  0.0000  0.0000  26.153   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 10 27 o 97.764  2.9657 95.305  297.400 297.400 86.094   8.1608  107.904  8.1608  0.26   -0.50  0.02  0.04   -11.15435      5.931440 
1 1 1 -24 10 28 o 128.608 3.8778 125.351 0.0000  0.0000  167.082  9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 10 29 o 73.065  5.2581 69.740  0.0000  0.0000  54.453   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 10 30 o 26.516  10.638 19.231  0.0000  0.0000  4.6770   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 10 31 o 77.999  6.6693 71.780  0.0000  0.0000  62.996   10.404  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 10 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -24 11 1  o 49.152  3.1665 42.611  351.100 351.100 26.344   4.3906  22.287   4.3906  0.44   -0.07  -0.22 0.07   4.126499       6.333069 
1 1 1 -24 11 2  o 111.297 1.6660 106.844 342.500 342.500 142.981  5.2019  106.425  5.2019  1.35   -0.43  -0.08 0.06   16.42306       3.332087 
1 1 1 -24 11 3  o 120.806 1.7603 116.397 77.000  77.000  149.901  6.0132  142.456  6.0132  0.14   0.59   0.46  -0.23  3.081367       3.520550 
1 1 1 -24 11 4  o 102.655 1.6759 98.440  220.300 220.300 89.435   4.8201  122.937  4.8201  -2.31  -1.96  -0.07 -0.45  -16.31786      3.351829 
1 1 1 -24 11 5  o 168.409 2.1542 164.034 295.900 295.900 280.999  10.261  287.538  10.261  0.11   -0.22  0.14  0.18   -1.941177      4.308403 
1 1 1 -24 11 6  o 65.085  1.9983 59.691  221.700 221.700 40.231   3.6748  44.717   3.6748  -0.13  -0.12  -0.00 -0.04  -3.446312      3.996585 
1 1 1 -24 11 7  o 69.452  2.2840 63.350  49.200  49.200  47.485   4.4861  49.251   4.4861  0.08   0.09   0.02  -0.15  -1.271233      4.567951 
1 1 1 -24 11 8  o 107.110 1.7044 103.369 7.0000  7.0000  107.045  5.1542  123.033  5.1542  1.14   0.14   -0.30 -0.08  -7.463173      3.408853 
1 1 1 -24 11 9  o 80.833  2.0256 75.650  56.900  56.900  63.378   4.6292  67.625   4.6292  0.18   0.28   0.10  -0.22  -2.627296      4.051146 
1 1 1 -24 11 10 o 85.407  2.2716 81.608  167.300 167.300 84.615   5.4405  62.519   5.4405  -2.16  0.49   -0.41 0.19   12.93578       4.543297 
1 1 1 -24 11 11 o 27.491  3.3640 16.500  31.300  31.300  5.3451   2.4817  10.547   2.4817  0.38   0.23   -0.02 -0.04  -9.835037      6.727954 
1 1 1 -24 11 12 o 135.089 1.7612 131.678 51.100  51.100  185.074  6.7291  180.588  6.7291  0.04   0.05   0.00  -0.02  1.660416       3.522471 
1 1 1 -24 11 13 o 27.439  5.5856 17.891  0.0000  0.0000  7.8745   2.9589  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 11 14 o 46.916  2.7773 32.380  169.500 169.500 20.235   3.6748  24.101   3.6748  -0.74  0.14   -0.56 0.21   -4.119762      5.554553 
1 1 1 -24 11 15 o 214.485 2.1577 208.995 185.800 185.800 438.012  13.076  485.736  13.076  -1.27  -0.13  -0.19 -0.04  -11.12529      4.315339 
1 1 1 -24 11 16 o 78.796  1.9706 76.422  170.900 170.900 60.610   4.3906  63.950   4.3906  -0.32  0.05   -0.31 0.10   -2.119827      3.941161 
1 1 1 -24 11 17 o 74.223  2.2983 69.805  222.900 222.900 52.544   4.8201  58.176   4.8201  -0.35  -0.32  -0.02 -0.24  -3.793610      4.596554 
1 1 1 -24 11 18 o 97.792  2.1937 94.652  359.800 359.800 90.914   6.0610  101.271  6.0610  0.52   -0.00  -0.14 0.00   -5.294975      4.387333 
1 1 1 -24 11 19 o 51.443  2.9960 47.318  112.300 112.300 38.275   4.1043  17.133   4.1043  -0.46  1.12   0.04  0.04   20.54866       5.991908 
1 1 1 -24 11 20 o 153.777 2.2448 149.752 195.100 195.100 272.886  9.6880  204.736  9.6880  -5.07  -1.37  -0.63 -0.37  22.15865       4.489629 
1 1 1 -24 11 21 o 88.071  2.3473 84.006  190.400 190.400 92.776   5.7746  64.475   5.7746  -2.24  -0.41  -0.25 -0.10  16.06685       4.694663 
1 1 1 -24 11 22 o 20.894  7.8106 15.225  0.0000  0.0000  3.4839   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 11 23 o 94.414  2.4103 91.839  182.400 182.400 101.843  6.3950  78.411   6.3950  -1.40  -0.06  -0.17 -0.01  12.40946       4.820665 
1 1 1 -24 11 24 o 55.725  6.3803 52.742  0.0000  0.0000  31.832   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 11 25 o 69.207  5.5512 66.550  0.0000  0.0000  48.869   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 11 26 o 55.911  7.3408 51.611  0.0000  0.0000  32.405   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 11 27 o 36.589  6.7763 29.644  0.0000  0.0000  14.222   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 11 28 o 72.072  4.7676 68.776  0.0000  0.0000  52.878   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 11 29 o 108.381 4.9538 104.874 0.0000  0.0000  119.740  10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 11 30 o 32.903  11.637 20.439  0.0000  0.0000  11.263   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 12 1  o 137.467 2.1235 133.654 258.400 258.400 188.033  8.2563  190.896  8.2563  -0.02  -0.10  0.13  -0.05  -1.041504      4.246980 
1 1 1 -24 12 2  o 33.499  3.2185 30.441  86.200  86.200  17.562   2.7203  6.6336   2.7203  0.18   2.70   0.54  -0.07  16.69043       6.436930 
1 1 1 -24 12 3  o 108.843 1.8142 104.944 134.600 134.600 121.744  5.5837  115.683  5.5837  -0.08  0.08   0.00  0.02   2.784264       3.628387 
1 1 1 -24 12 4  o 87.024  1.9427 82.974  335.300 335.300 62.948   4.7247  90.055   4.7247  2.23   -1.03  -0.23 0.27   -15.57457      3.885451 
1 1 1 -24 12 5  o 58.412  2.1493 47.252  226.700 226.700 38.466   3.5316  30.209   3.5316  -0.37  -0.40  0.01  -0.09  7.067226       4.298681 
1 1 1 -24 12 6  o 206.919 2.7161 201.823 225.600 225.600 440.875  15.892  419.399  15.892  -0.60  -0.62  0.01  -0.49  5.189453       5.432127 
1 1 1 -24 12 7  o 71.949  2.1609 67.919  307.900 307.900 55.312   4.3906  48.631   4.3906  0.17   -0.22  0.01  0.05   4.643127       4.321787 
1 1 1 -24 12 8  o 78.590  2.0487 73.513  271.500 271.500 68.818   4.5338  55.408   4.5338  0.03   -0.99  0.20  0.01   8.531929       4.097323 
1 1 1 -24 12 9  o 38.627  2.5023 30.727  169.800 169.800 13.315   2.7203  16.751   2.7203  -0.39  0.07   -0.12 0.05   -4.447788      5.004516 
1 1 1 -24 12 10 o 96.396  1.6876 93.141  34.300  34.300  103.323  4.5815  83.422   4.5815  0.74   0.50   -0.04 -0.09  10.32254       3.375245 
1 1 1 -24 12 11 o 107.255 1.6991 103.233 136.800 136.800 114.442  5.1542  116.113  5.1542  -0.02  0.02   -0.00 0.02   -0.7786865     3.398124 
1 1 1 -24 12 12 o 42.824  2.6032 31.336  68.400  68.400  19.424   3.1498  17.467   3.1498  0.08   0.20   0.11  -0.10  2.284565       5.206451 
1 1 1 -24 12 13 o 170.837 2.2421 166.514 152.500 152.500 296.033  10.833  290.019  10.833  -0.04  0.02   -0.01 0.01   1.759918       4.484175 
1 1 1 -24 12 14 f 212.997 2.2754 207.584 202.600 202.600 434.480  13.697  477.289  13.697  -0.66  -0.28  -0.06 -0.06  -10.04906      4.550850 
1 1 1 -24 12 15 o 143.951 1.8456 140.255 86.300  86.300  226.403  7.4927  190.037  7.4927  0.09   1.33   0.12  -0.02  12.63129       3.691153 
1 1 1 -24 12 16 o 53.558  2.1424 48.919  136.700 136.700 28.444   3.2452  29.159   3.2452  -0.05  0.05   -0.01 0.13   -0.6683083     4.284834 
1 1 1 -24 12 17 o 108.463 1.9601 105.756 316.000 316.000 117.879  6.0132  118.260  6.0132  0.01   -0.01  -0.00 0.09   -0.1760025     3.920236 
1 1 1 -24 12 18 o 61.830  2.4797 59.009  224.100 224.100 44.813   4.2952  32.596   4.2952  -0.73  -0.71  -0.00 -0.15  9.879791       4.959389 
1 1 1 -24 12 19 o 64.297  2.5123 61.333  206.500 206.500 51.208   4.4861  32.977   4.4861  -2.00  -1.00  -0.21 -0.28  14.17684       5.024503 
1 1 1 -24 12 20 o 54.303  2.7574 49.850  173.600 173.600 34.314   4.1997  25.485   4.1997  -0.94  0.10   -0.20 0.05   8.129353       5.514868 
1 1 1 -24 12 21 f 128.708 2.2433 125.477 66.700  66.700  159.637  8.1608  173.859  8.1608  0.22   0.51   0.09  -0.10  -5.524811      4.486549 
1 1 1 -24 12 22 o 21.605  7.9980 5.8136  0.0000  0.0000  3.9134   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 12 23 o 56.846  4.8693 51.913  0.0000  0.0000  32.834   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 12 24 o 99.217  4.4253 96.312  0.0000  0.0000  99.743   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 12 25 o 48.491  7.2337 28.383  0.0000  0.0000  24.387   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 12 26 o 57.131  11.001 52.227  0.0000  0.0000  36.652   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 12 27 o 100.692 4.3368 97.197  0.0000  0.0000  102.893  8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 12 28 o 96.945  4.6767 93.147  0.0000  0.0000  95.687   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 13 1  f 93.517  2.2554 88.317  236.800 236.800 87.049   5.9655  88.528   5.9655  -0.03  -0.04  0.03  -0.06  -0.7910080     4.510796 
1 1 1 -24 13 2  o 59.425  2.5856 54.491  12.500  12.500  33.980   4.3429  37.034   4.3429  0.17   0.04   -0.07 -0.03  -2.569893      5.171257 
1 1 1 -24 13 3  o 89.045  1.8658 85.972  110.700 110.700 88.671   4.6770  70.823   4.6770  -0.12  0.32   0.01  0.01   10.02235       3.731670 
1 1 1 -24 13 4  o 31.034  3.9415 24.800  136.900 136.900 9.4971   3.3884  10.308   3.3884  -0.08  0.07   -0.01 0.10   -1.805012      7.882934 
1 1 1 -24 13 5  o 55.750  2.5172 51.874  91.400  91.400  25.485   3.9134  37.559   3.9134  -0.02  0.63   0.06  0.00   -10.82882      5.034357 
1 1 1 -24 13 6  o 87.770  1.9036 83.768  140.900 140.900 75.499   4.7247  79.031   4.7247  -0.27  0.22   -0.08 0.41   -2.011848      3.807134 
1 1 1 -24 13 7  o 34.469  2.9072 19.942  293.600 293.600 15.129   2.7680  9.1630   2.7680  0.27   -0.61  0.08  0.08   8.653378       5.814476 
1 1 1 -24 13 8  o 53.627  2.1116 50.431  206.100 206.100 26.964   3.1975  30.830   3.1975  -0.02  -0.01  -0.00 -0.00  -3.604183      4.223258 
1 1 1 -24 13 9  o 128.503 1.6417 125.251 274.000 274.000 161.451  5.9655  169.611  5.9655  0.01   -0.11  0.02  0.00   -3.175339      3.283362 
1 1 1 -24 13 10 o 71.580  1.7581 67.905  302.200 302.200 44.240   3.5316  59.035   3.5316  1.13   -1.80  0.20  0.42   -10.33425      3.516104 
1 1 1 -24 13 11 o 95.437  1.8034 92.037  121.600 121.600 92.489   4.8679  90.199   4.8679  -0.09  0.15   0.10  0.20   1.200142       3.606881 
1 1 1 -24 13 12 o 50.035  2.4691 41.188  76.100  76.100  32.834   3.3884  18.517   3.3884  0.28   1.13   0.08  -0.04  14.30716       4.938200 
1 1 1 -24 13 13 o 56.756  2.1600 52.103  191.900 191.900 37.559   3.4361  27.537   3.4361  -0.32  -0.07  -0.02 -0.01  8.829082       4.320052 
1 1 1 -24 13 14 o 44.199  2.7749 38.505  331.000 331.000 26.344   3.3407  13.983   3.3407  1.47   -0.81  -0.12 0.19   13.98296       5.549890 
1 1 1 -24 13 15 f 72.086  1.8297 66.336  98.500  98.500  48.249   3.7225  56.171   3.7225  -0.07  0.48   0.09  0.03   -5.494957      3.659424 
1 1 1 -24 13 16 o 25.324  5.7789 17.157  0.0000  0.0000  6.7768   2.8634  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 13 17 o 88.322  2.0442 85.457  5.3000  5.3000  79.413   5.1065  77.361   5.1065  0.02   0.00   -0.00 -0.00  1.161720       4.088495 
1 1 1 -24 13 18 f 115.723 2.0271 112.872 177.200 177.200 137.636  6.6336  131.575  6.6336  -0.54  0.03   -0.51 0.05   2.618744       4.054177 
1 1 1 -24 13 19 o 40.028  4.5307 36.715  0.0000  0.0000  16.226   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 13 20 o 34.248  5.0863 28.711  0.0000  0.0000  11.931   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 13 21 o 24.630  6.9591 19.511  0.0000  0.0000  6.4428   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 13 22 f 57.264  2.8024 53.614  353.600 353.600 34.982   4.5338  31.355   4.5338  0.34   -0.04  -0.18 0.04   3.166912       5.604787 
1 1 1 -24 13 23 o 115.976 2.3762 113.043 345.000 345.000 145.654  7.7790  125.992  7.7790  0.22   -0.06  -0.01 0.00   8.476883       4.752386 
1 1 1 -24 13 24 o 28.892  8.8395 23.733  0.0000  0.0000  8.9721   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 13 25 o 27.822  11.545 18.059  0.0000  0.0000  3.9134   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 13 26 o 25.720  11.308 16.485  0.0000  0.0000  -0.5250  11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 14 1  o 159.953 2.4540 155.846 354.700 354.700 279.568  11.072  235.852  11.072  1.54   -0.14  -0.18 0.03   13.66499       4.908016 
1 1 1 -24 14 2  f 90.002  2.0050 84.946  208.600 208.600 69.295   5.0588  94.255   5.0588  -2.38  -1.30  -0.25 -0.38  -13.86620      4.010015 
1 1 1 -24 14 3  o 42.939  2.8382 14.967  304.200 304.200 22.717   3.3884  14.842   3.3884  0.64   -0.94  0.09  0.23   9.169315       5.676323 
1 1 1 -24 14 4  o 68.214  2.3517 65.017  222.900 222.900 48.917   4.5338  44.670   4.5338  -0.05  -0.04  -0.00 -0.01  3.113342       4.703429 
1 1 1 -24 14 5  o 121.326 1.9053 118.310 244.000 244.000 148.708  6.5382  146.704  6.5382  -0.05  -0.11  0.16  -0.20  0.8260651      3.810642 
1 1 1 -24 14 6  o 50.792  2.3423 40.989  26.200  26.200  22.478   3.3407  29.637   3.3407  0.93   0.46   -0.18 -0.23  -7.047024      4.684518 
1 1 1 -24 14 7  o 41.485  2.5546 31.528  154.600 154.600 20.665   2.9589  14.269   2.9589  -0.49  0.23   -0.04 0.05   7.707661       5.109220 
1 1 1 -24 14 8  o 73.111  1.7369 66.292  135.700 135.700 58.892   3.5793  48.583   3.5793  -0.47  0.45   -0.00 0.09   7.049782       3.473867 
1 1 1 -24 14 9  o 232.900 2.4564 227.031 259.700 259.700 534.176  16.178  557.274  16.178  -0.08  -0.45  0.11  -0.04  -4.958847      4.912783 
1 1 1 -24 14 10 o 114.232 1.8803 111.428 70.300  70.300  141.454  6.0610  120.837  6.0610  0.47   1.32   0.21  -0.18  9.024086       3.760582 
1 1 1 -24 14 11 o 96.677  1.7978 94.218  165.600 165.600 92.537   4.9156  95.019   4.9156  -0.06  0.02   -0.03 0.01   -1.283478      3.595551 
1 1 1 -24 14 12 o 80.735  1.9262 74.705  25.800  25.800  70.011   4.3906  61.039   4.3906  0.32   0.15   -0.03 -0.04  5.556541       3.852307 
1 1 1 -24 14 13 o 83.573  1.6959 80.873  103.000 103.000 69.820   4.0088  70.345   4.0088  -0.01  0.02   0.05  0.03   -0.3140793     3.391860 
1 1 1 -24 14 14 o 47.193  2.7618 41.200  102.800 102.800 20.474   3.6748  24.578   3.6748  -0.08  0.36   0.10  0.05   -4.348377      5.523544 
1 1 1 -24 14 15 o 81.269  1.9591 78.202  109.200 109.200 73.209   4.4861  59.846   4.4861  -0.15  0.42   0.03  0.02   8.221268       3.918240 
1 1 1 -24 14 16 o 19.626  6.0054 13.254  0.0000  0.0000  3.9611   2.5771  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 14 17 o 34.194  4.8849 24.591  0.0000  0.0000  11.883   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 14 18 o 109.337 2.1299 106.575 224.700 224.700 122.365  6.5859  118.213  6.5859  -0.10  -0.10  -0.00 -0.07  1.898720       4.259750 
1 1 1 -24 14 19 o 23.242  6.4501 12.866  0.0000  0.0000  5.7269   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 14 20 o 22.363  6.8950 13.013  0.0000  0.0000  5.2019   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 14 21 o 122.905 2.0208 119.818 121.400 121.400 143.172  7.0154  161.164  7.0154  -0.40  0.66   0.06  0.12   -7.319489      4.041559 
1 1 1 -24 14 22 o 47.823  5.3389 39.446  0.0000  0.0000  23.385   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 14 23 o 47.482  5.4778 42.812  0.0000  0.0000  23.098   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 15 1  o 34.415  6.4779 28.701  0.0000  0.0000  12.504   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 15 2  o 91.166  1.9164 88.773  210.700 210.700 93.587   4.9156  73.925   4.9156  -1.34  -0.79  -0.12 -0.21  10.78376       3.832703 
1 1 1 -24 15 3  o 89.176  1.6707 85.798  206.500 206.500 87.526   4.1997  72.397   4.1997  -1.21  -0.60  -0.16 -0.22  8.482422       3.341430 
1 1 1 -24 15 4  o 38.397  2.8284 32.992  216.600 216.600 16.751   3.0543  13.124   3.0543  -0.34  -0.26  -0.04 -0.13  4.723000       5.656727 
1 1 1 -24 15 5  o 15.870  5.2735 1.6929  0.0000  0.0000  2.4339   1.9567  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 15 6  o 62.151  2.0974 57.450  176.900 176.900 35.268   3.6748  42.570   3.6748  -0.25  0.01   -0.02 0.00   -5.874203      4.194871 
1 1 1 -24 15 7  o 95.194  1.7555 91.834  49.500  49.500  94.016   4.7247  87.955   4.7247  0.19   0.23   0.01  -0.10  3.183479       3.510998 
1 1 1 -24 15 8  o 69.041  1.8428 66.014  231.900 231.900 42.331   3.5793  53.737   3.5793  -0.69  -0.87  0.05  -0.20  -8.260361      3.685613 
1 1 1 -24 15 9  o 58.508  2.1349 50.516  231.000 231.000 33.359   3.5316  35.507   3.5316  -0.19  -0.24  0.07  -0.35  -1.835304      4.269749 
1 1 1 -24 15 10 o 48.696  2.0444 45.286  264.300 264.300 23.671   2.8157  24.005   2.8157  -0.00  -0.03  0.11  -0.02  -0.3430176     4.088765 
1 1 1 -24 15 11 o 98.155  1.7541 95.677  108.500 108.500 99.934   4.8679  93.587   4.8679  -0.06  0.17   0.03  0.02   3.233299       3.508218 
1 1 1 -24 15 12 o 80.659  1.8655 78.149  283.400 283.400 70.202   4.2474  60.705   4.2474  0.09   -0.39  0.05  0.02   5.887215       3.731033 
1 1 1 -24 15 13 o 115.395 1.9872 112.474 230.100 230.100 152.240  6.4428  116.685  6.4428  -1.66  -1.99  0.06  -0.33  15.40548       3.974410 
1 1 1 -24 15 14 o 105.470 1.9885 102.707 103.800 103.800 103.132  5.9178  120.885  5.9178  -0.33  1.35   0.29  0.15   -8.416267      3.976955 
1 1 1 -24 15 15 o 63.205  2.3492 57.565  61.000  61.000  40.088   4.1997  40.422   4.1997  0.02   0.03   0.15  -0.24  -0.2642708     4.698460 
1 1 1 -24 15 16 o 66.697  2.3533 63.275  34.200  34.200  43.668   4.4383  46.054   4.4383  0.08   0.06   -0.01 -0.04  -1.788826      4.706671 
1 1 1 -24 15 17 o 99.254  2.0235 96.493  27.000  27.000  101.843  5.6792  96.498   5.6792  0.06   0.03   -0.00 -0.01  2.692642       4.047072 
1 1 1 -24 15 18 o 55.424  3.5304 49.142  0.0000  0.0000  31.021   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 15 19 o 71.074  2.7866 64.417  0.0000  0.0000  50.826   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 15 20 o 68.852  2.2469 65.160  80.800  80.800  54.740   4.3429  41.329   4.3429  0.16   0.97   0.13  -0.04  9.738644       4.493758 
1 1 1 -24 16 1  o 40.564  4.2354 17.273  0.0000  0.0000  16.656   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 16 2  o 93.866  1.6721 90.417  50.900  50.900  90.533   4.4383  86.381   4.4383  0.06   0.07   0.00  -0.02  2.211655       3.344157 
1 1 1 -24 16 3  o 66.489  1.9778 61.691  77.000  77.000  33.741   3.6270  56.601   3.6270  0.29   1.28   0.06  -0.03  -17.19061      3.955508 
1 1 1 -24 16 4  o 73.955  1.9209 70.373  79.200  79.200  66.146   3.9611  44.813   3.9611  0.27   1.43   0.11  -0.04  14.42276       3.841830 
1 1 1 -24 16 5  o 65.608  2.0893 62.233  282.800 282.800 39.563   3.8657  47.199   3.8657  0.10   -0.44  0.07  0.03   -5.819302      4.178617 
1 1 1 -24 16 6  o 110.281 1.7751 107.437 255.600 255.600 119.549  5.5360  124.751  5.5360  -0.07  -0.28  0.15  -0.08  -2.358490      3.550218 
1 1 1 -24 16 7  o 64.835  2.0086 59.749  268.200 268.200 38.991   3.6748  45.672   3.6748  -0.03  -0.90  0.37  -0.02  -5.152599      4.017289 
1 1 1 -24 16 8  o 44.778  2.3134 23.049  242.500 242.500 17.658   2.9112  22.908   2.9112  -0.23  -0.44  0.06  -0.08  -5.861858      4.626796 
1 1 1 -24 16 9  f 28.344  4.7144 21.134  0.0000  0.0000  8.1608   2.6725  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 16 10 o 36.142  4.0274 28.961  0.0000  0.0000  13.220   2.9112  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 16 11 o 46.871  2.3960 42.446  262.200 262.200 28.014   3.1021  16.990   3.1021  -0.35  -2.52  0.62  -0.17  11.76020       4.791939 
1 1 1 -24 16 12 o 67.355  2.1992 62.417  250.400 250.400 53.021   4.1520  38.943   4.1520  -0.62  -1.75  0.31  -0.25  10.45110       4.398444 
1 1 1 -24 16 13 o 23.204  6.5192 16.238  0.0000  0.0000  5.7269   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 16 14 o 94.983  1.9718 90.479  247.400 247.400 90.819   5.2974  90.723   5.2974  -0.00  -0.00  0.07  -0.07  0.5024719E-01  3.943671 
1 1 1 -24 16 15 o 87.135  2.1828 83.716  250.800 250.800 61.898   5.2974  92.632   5.2974  -0.97  -2.80  0.28  -0.22  -17.63609      4.365540 
1 1 1 -24 16 16 o 55.956  3.2836 51.016  0.0000  0.0000  31.593   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 17 1  o 65.489  3.4250 55.638  0.0000  0.0000  43.286   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 17 2  o 30.327  4.6422 24.044  0.0000  0.0000  9.3539   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 17 3  o 75.486  1.9895 71.441  309.400 309.400 56.553   4.2474  58.128   4.2474  0.12   -0.15  0.08  0.38   -1.043167      3.979014 
1 1 1 -24 17 4  o 89.719  1.9570 86.930  114.000 114.000 84.138   4.9633  77.886   4.9633  -0.24  0.53   0.22  0.24   3.484116       3.913958 
1 1 1 -24 17 5  o 56.395  2.3038 53.388  148.100 148.100 32.261   3.6748  31.880   3.6748  -0.04  0.02   -0.09 0.18   0.3384972      4.607654 
1 1 1 -24 17 6  o 46.695  3.3727 42.358  0.0000  0.0000  22.001   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 17 7  o 83.656  1.9528 79.829  301.800 301.800 87.001   4.5338  55.551   4.5338  1.12   -1.81  0.07  0.13   18.79734       3.905622 
1 1 1 -24 17 8  o 19.673  5.7224 3.8970  0.0000  0.0000  4.0565   2.3862  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -24 17 9  o 49.402  2.2286 43.800  305.300 305.300 30.448   3.0543  19.376   3.0543  1.04   -1.46  0.11  0.31   11.20603       4.457149 
1 1 1 -24 17 10 o 44.121  2.3239 31.429  259.200 259.200 23.385   2.8634  16.226   2.8634  -0.22  -1.15  0.26  -0.10  8.112465       4.647737 
1 1 1 -23 0  1  o 240.629 4.8934 240.629 0.0000  0.0000  580.516  23.528  580.516  23.528  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  2  o 84.164  3.2998 10.678  0.0000  0.0000  71.204   5.5360  71.204   5.5360  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  3  o 280.974 5.2440 280.974 0.0000  0.0000  791.504  29.446  791.504  29.446  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  4  o 44.363  3.4291 39.450  0.0000  0.0000  20.044   3.0066  20.044   3.0066  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  5  o 44.734  4.0637 2.9986  0.0000  0.0000  20.521   3.5793  20.521   3.5793  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  6  o 203.267 4.1478 203.267 0.0000  0.0000  414.102  16.847  414.102  16.847  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  7  o 177.645 3.8996 177.645 0.0000  0.0000  316.315  13.840  316.315  13.840  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  8  o 123.219 3.0445 123.190 0.0000  0.0000  152.192  7.4927  152.192  7.4927  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  9  o 41.578  4.4518 7.0428  0.0000  0.0000  17.897   3.6270  17.897   3.6270  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  10 o 134.922 3.3117 134.913 0.0000  0.0000  182.497  8.9244  182.497  8.9244  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  11 o 100.761 2.4424 100.591 0.0000  0.0000  101.748  4.9156  101.748  4.9156  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  12 o 93.212  2.9247 93.061  0.0000  0.0000  87.192   5.4405  87.192   5.4405  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  13 o 351.503 5.3590 351.503 0.0000  0.0000  1238.82  37.654  1238.82  37.654  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  14 o 56.332  3.2418 42.751  0.0000  0.0000  32.071   3.6270  32.071   3.6270  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  15 o 234.060 4.0807 234.060 0.0000  0.0000  549.018  19.090  549.018  19.090  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  16 o 296.160 4.8775 296.160 0.0000  0.0000  879.364  28.873  879.364  28.873  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  17 o 102.062 3.0454 101.179 0.0000  0.0000  104.516  6.2041  104.516  6.2041  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  18 o 70.967  3.3106 69.273  0.0000  0.0000  50.731   4.6770  50.731   4.6770  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  19 o 168.431 4.0713 168.430 0.0000  0.0000  284.531  13.697  284.531  13.697  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  20 o 175.838 4.0488 175.836 0.0000  0.0000  310.063  14.222  310.063  14.222  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  21 o 140.637 4.1479 140.637 0.0000  0.0000  198.580  11.645  198.580  11.645  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  22 f 89.980  4.9373 89.286  0.0000  0.0000  81.847   8.8290  81.847   8.8290  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  23 o 146.770 3.5815 146.770 0.0000  0.0000  216.047  10.499  216.047  10.499  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  24 o 133.338 3.8907 133.338 0.0000  0.0000  178.488  10.356  178.488  10.356  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  25 o 67.849  5.0497 67.699  0.0000  0.0000  46.913   6.7768  46.913   6.7768  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  26 o 168.120 3.8937 168.120 0.0000  0.0000  283.577  13.076  283.577  13.076  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  27 o 16.638  9.9367 2.4884  0.0000  0.0000  3.1498   5.7269  3.1498   5.7269  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  28 f 106.802 4.7795 106.802 0.0000  0.0000  115.110  10.165  115.110  10.165  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  29 o 258.728 5.2989 258.728 0.0000  0.0000  673.196  27.394  673.196  27.394  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  30 o 230.084 5.8368 230.084 0.0000  0.0000  533.651  26.821  533.651  26.821  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  31 o 24.745  13.426 9.9721  0.0000  0.0000  9.1630   9.2107  9.1630   9.2107  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  32 o 15.275  10.715 4.1451  0.0000  0.0000  -9.9266  11.692  -9.9266  11.692  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  33 o 162.292 10.922 162.292 0.0000  0.0000  274.652  35.125  274.652  35.125  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -23 0  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 0  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 0  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 0  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 0  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 0  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 1  1  o 266.128 2.6515 259.246 319.200 319.200 734.903  19.949  684.268  19.949  1.01   -0.87  -0.04 0.28   9.513336       5.302937 
1 1 1 -23 1  2  o 257.717 2.5736 251.194 179.000 179.000 648.809  18.756  681.739  18.756  -0.41  0.01   -0.06 0.00   -6.388702      5.147206 
1 1 1 -23 1  3  o 298.373 2.9746 290.830 200.600 200.600 884.757  25.103  899.360  25.103  -0.09  -0.03  -0.02 -0.02  -2.447235      5.949216 
1 1 1 -23 1  4  o 324.303 3.1101 315.835 3.1000  3.1000  1116.65  28.491  993.234  28.491  3.26   0.18   -0.53 -0.06  19.02765       6.220225 
1 1 1 -23 1  5  o 169.892 1.8882 165.307 148.900 148.900 300.996  9.0676  276.991  9.0676  -1.03  0.62   -0.16 0.31   7.064850       3.776467 
1 1 1 -23 1  6  o 173.806 1.9520 168.666 355.900 355.900 311.925  9.5925  292.930  9.5925  0.58   -0.04  -0.13 0.02   5.464203       3.904054 
1 1 1 -23 1  7  o 178.891 1.9447 174.119 306.900 306.900 305.148  9.8312  335.834  9.8312  0.82   -1.09  0.09  0.30   -8.576904      3.889347 
1 1 1 -23 1  8  o 67.380  1.5553 58.285  200.100 200.100 42.379   2.9589  48.583   2.9589  -0.12  -0.04  -0.01 -0.00  -4.603813      3.110578 
1 1 1 -23 1  9  o 84.093  1.6056 65.695  247.000 247.000 68.866   3.8179  72.684   3.8179  -0.15  -0.35  0.21  -0.22  -2.270073      3.211245 
1 1 1 -23 1  10 o 69.218  1.8789 59.583  23.800  23.800  50.444   3.6748  45.529   3.6748  0.06   0.03   -0.00 -0.00  3.550812       3.757733 
1 1 1 -23 1  11 o 213.772 1.9263 208.426 159.700 159.700 468.364  11.645  446.650  11.645  -0.44  0.16   -0.08 0.07   5.078888       3.852591 
1 1 1 -23 1  12 o 86.049  1.3389 81.181  51.100  51.100  66.527   3.2452  82.038   3.2452  0.64   0.80   0.03  -0.13  -9.012520      2.677777 
1 1 1 -23 1  13 o 172.260 1.6474 167.210 31.500  31.500  280.952  8.0176  313.404  8.0176  2.46   1.51   -0.47 -0.93  -9.419601      3.294838 
1 1 1 -23 1  14 o 202.895 1.7716 197.950 252.600 252.600 419.733  10.165  404.414  10.165  -0.17  -0.53  0.21  -0.14  3.775192       3.543123 
1 1 1 -23 1  15 o 71.312  1.5852 63.171  288.000 288.000 61.564   3.1498  41.234   3.1498  1.05   -3.25  0.50  0.36   14.25460       3.170464 
1 1 1 -23 1  16 o 137.505 1.6075 132.925 146.300 146.300 187.508  6.2519  190.944  6.2519  -0.09  0.06   -0.03 0.08   -1.249466      3.215047 
1 1 1 -23 1  17 o 175.296 1.8025 170.348 350.500 350.500 350.295  8.8767  267.637  8.8767  10.02  -1.68  -2.03 0.70   23.57666       3.605044 
1 1 1 -23 1  18 o 155.780 1.8213 151.320 283.500 283.500 231.032  8.0176  255.085  8.0176  0.26   -1.07  0.21  0.11   -7.720169      3.642673 
1 1 1 -23 1  19 o 218.930 2.1590 213.457 214.400 214.400 463.305  13.363  496.903  13.363  -1.32  -0.91  -0.21 -0.53  -7.673172      4.317934 
1 1 1 -23 1  20 o 66.742  2.2757 60.566  132.700 132.700 45.672   4.2952  43.572   4.2952  -0.30  0.33   0.09  1.07   1.573112       4.551492 
1 1 1 -23 1  21 f 40.654  4.2968 35.947  139.100 139.100 26.391   4.4383  9.4494   4.4383  -2.22  1.93   -0.07 0.51   21.28128       8.593572 
1 1 1 -23 1  22 o 109.862 2.0470 105.982 297.500 297.500 111.961  6.3473  130.096  6.3473  0.51   -0.98  0.15  0.22   -8.253593      4.093978 
1 1 1 -23 1  23 o 349.616 2.7912 340.720 340.900 340.900 1176.69  27.585  1275.85  27.585  2.15   -0.75  -0.37 0.29   -14.18277      5.582481 
1 1 1 -23 1  24 o 68.004  2.5166 46.880  334.500 334.500 51.399   4.8201  41.568   4.8201  1.05   -0.50  -0.27 0.33   7.228348       5.033256 
1 1 1 -23 1  25 o 89.008  2.0098 85.735  279.600 279.600 81.131   5.0588  77.599   5.0588  0.04   -0.24  0.21  0.07   1.983864       4.019596 
1 1 1 -23 1  26 o 68.767  1.9900 63.514  118.600 118.600 44.670   3.8657  50.158   3.8657  -0.52  0.95   0.57  0.89   -3.990471      3.979925 
1 1 1 -23 1  27 o 49.571  2.8713 35.826  291.600 291.600 27.346   4.0088  22.144   4.0088  0.31   -0.78  0.35  0.33   5.246967       5.742513 
1 1 1 -23 1  28 o 209.485 2.2180 204.017 255.200 255.200 466.837  13.124  414.054  13.124  -0.52  -1.99  0.35  -0.20  12.59822       4.435990 
1 1 1 -23 1  29 o 180.127 2.3138 175.570 294.700 294.700 328.294  11.788  322.853  11.788  0.02   -0.05  0.01  0.01   1.510193       4.627554 
1 1 1 -23 1  30 o 259.850 3.1039 253.282 294.900 294.900 675.964  22.812  683.934  22.812  0.05   -0.10  0.07  0.08   -1.533569      6.207731 
1 1 1 -23 1  31 o 81.298  3.4088 77.554  96.700  96.700  82.801   7.6836  52.353   7.6836  -0.26  2.25   0.31  0.07   18.72604       6.817522 
1 1 1 -23 1  32 o 129.487 5.3810 126.208 0.0000  0.0000  169.802  13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 1  33 o 63.951  14.605 56.430  0.0000  0.0000  46.722   18.278  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 1  34 o 39.522  16.231 30.704  0.0000  0.0000  10.404   20.569  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 1  35 o 55.246  17.097 48.725  0.0000  0.0000  37.034   20.808  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 1  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 1  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 1  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 1  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 2  1  o 211.319 2.2683 205.651 321.600 321.600 459.869  13.554  434.480  13.554  0.78   -0.62  -0.08 0.36   6.007309       4.536638 
1 1 1 -23 2  2  o 100.711 1.4221 93.426  239.300 239.300 85.283   4.0088  119.072  4.0088  -2.88  -4.85  0.56  -1.03  -16.77502      2.844118 
1 1 1 -23 2  3  o 72.590  1.4448 62.763  35.200  35.200  57.126   2.9589  48.488   2.9589  0.58   0.41   -0.05 -0.14  5.949905       2.889566 
1 1 1 -23 2  4  o 173.663 2.0406 167.763 249.300 249.300 296.748  10.022  307.057  10.022  -0.30  -0.79  0.76  -0.67  -2.967941      4.081149 
1 1 1 -23 2  5  o 98.626  1.4566 89.705  289.600 289.600 90.914   4.0565  103.943  4.0565  0.41   -1.16  0.28  0.23   -6.605087      2.913267 
1 1 1 -23 2  6  o 76.058  1.7135 65.769  267.200 267.200 63.282   3.6748  52.735   3.6748  -0.02  -0.46  0.05  -0.00  6.933563       3.427075 
1 1 1 -23 2  7  o 101.966 1.5748 93.559  205.500 205.500 111.340  4.5338  96.975   4.5338  -1.16  -0.55  -0.23 -0.28  7.043999       3.149694 
1 1 1 -23 2  8  o 93.822  1.7984 86.275  249.000 249.000 88.624   4.7724  87.574   4.7724  -0.06  -0.15  0.67  -0.60  0.5595322      3.596860 
1 1 1 -23 2  9  o 65.592  1.4810 59.045  53.300  53.300  36.318   2.7203  50.349   2.7203  1.92   2.58   0.27  -0.91  -10.69555      2.961971 
1 1 1 -23 2  10 o 201.417 1.8350 196.229 186.800 186.800 415.629  10.452  396.587  10.452  -0.55  -0.07  -0.15 -0.04  4.727005       3.669960 
1 1 1 -23 2  11 o 144.987 1.6072 139.565 63.800  63.800  201.109  6.5859  219.817  6.5859  0.24   0.49   0.05  -0.06  -6.451553      3.214362 
1 1 1 -23 2  12 o 274.927 2.3139 267.969 260.600 260.600 747.693  17.992  766.258  17.992  -0.07  -0.41  0.20  -0.07  -3.376312      4.627766 
1 1 1 -23 2  13 o 212.703 1.8246 207.098 203.800 203.800 449.609  10.977  456.099  10.977  -0.28  -0.12  -0.31 -0.34  -1.525726      3.649101 
1 1 1 -23 2  14 o 150.947 1.4979 147.277 162.600 162.600 227.262  6.3950  228.742  6.3950  -0.10  0.03   -0.39 0.27   -0.4900513     2.995741 
1 1 1 -23 2  15 o 80.459  1.3426 75.812  213.400 213.400 62.853   3.0543  66.718   3.0543  -0.61  -0.40  -0.37 -0.86  -2.402252      2.685183 
1 1 1 -23 2  16 o 54.662  2.1071 38.839  132.200 132.200 26.964   3.2452  33.025   3.2452  -0.51  0.56   0.02  0.23   -5.544056      4.214285 
1 1 1 -23 2  17 o 136.538 1.6721 132.265 280.400 280.400 172.284  6.4428  201.443  6.4428  0.42   -2.30  0.50  0.19   -10.67810      3.344245 
1 1 1 -23 2  18 f 149.775 1.7241 144.922 133.500 133.500 230.889  7.3018  218.242  7.3018  -0.62  0.65   0.03  0.51   4.221954       3.448296 
1 1 1 -23 2  19 o 166.344 2.0324 162.277 164.400 164.400 296.605  9.5448  258.140  9.5448  -2.85  0.79   -0.70 0.42   11.56207       4.064735 
1 1 1 -23 2  20 o 137.587 1.8329 132.941 133.100 133.100 207.122  7.1109  172.666  7.1109  -2.16  2.31   0.05  0.74   12.52180       3.665898 
1 1 1 -23 2  21 o 298.245 2.6317 290.843 239.300 239.300 919.309  22.192  864.044  22.192  -1.04  -1.74  0.35  -0.64  9.264923       5.263311 
1 1 1 -23 2  22 o 89.199  2.0645 84.011  115.000 115.000 75.070   5.2019  84.424   5.2019  -0.22  0.47   0.09  0.11   -5.243263      4.129055 
1 1 1 -23 2  23 o 34.503  4.3224 28.852  292.300 292.300 22.478   4.0088  4.2474   4.0088  1.20   -2.94  0.32  0.31   25.66226       8.644764 
1 1 1 -23 2  24 o 282.741 2.4554 275.668 130.100 130.100 758.527  19.615  845.146  19.615  -2.03  2.40   0.12  0.68   -15.31775      4.910820 
1 1 1 -23 2  25 o 158.280 1.8474 154.158 195.700 195.700 234.230  8.2563  268.114  8.2563  -1.58  -0.45  -0.28 -0.17  -10.70386      3.694775 
1 1 1 -23 2  26 o 140.590 1.8368 135.465 351.000 351.000 203.591  7.3018  192.423  7.3018  0.20   -0.03  -0.03 0.01   3.971634       3.673582 
1 1 1 -23 2  27 f 81.168  2.2483 74.730  262.300 262.300 62.041   5.1542  70.202   5.1542  -0.12  -0.89  0.47  -0.13  -5.027107      4.496616 
1 1 1 -23 2  28 f 232.590 2.3654 226.600 129.900 129.900 555.317  15.558  530.262  15.558  -0.47  0.56   0.05  0.29   5.386154       4.730824 
1 1 1 -23 2  29 o 64.693  3.0521 60.625  133.700 133.700 43.047   5.5837  41.186   5.5837  -0.07  0.07   0.00  0.09   1.438515       6.104246 
1 1 1 -23 2  30 o 65.960  7.5609 62.433  0.0000  0.0000  44.431   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 2  31 o 118.745 3.1125 115.723 202.500 202.500 145.511  10.452  138.829  10.452  -0.10  -0.04  -0.02 -0.02  2.813339       6.225040 
1 1 1 -23 2  32 o 35.831  10.854 30.316  0.0000  0.0000  13.697   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 2  33 o 61.717  16.496 57.315  0.0000  0.0000  44.765   20.760  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 2  34 o 70.909  13.992 65.324  0.0000  0.0000  57.221   19.137  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 2  35 o 49.239  16.676 39.296  0.0000  0.0000  28.300   19.567  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 2  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 2  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 2  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 2  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 3  1  o 93.750  1.4230 89.184  16.700  16.700  92.012   3.7702  83.947   3.7702  1.01   0.30   -0.52 -0.34  4.301537       2.845914 
1 1 1 -23 3  2  o 190.249 2.0223 185.778 43.600  43.600  367.380  10.881  357.263  10.881  0.39   0.37   -0.02 -0.51  2.659012       4.044514 
1 1 1 -23 3  3  o 127.152 1.7522 107.044 200.100 200.100 166.700  6.2996  156.964  6.2996  -0.04  -0.01  -0.00 -0.00  3.828384       3.504465 
1 1 1 -23 3  4  o 55.071  1.6607 48.065  105.400 105.400 27.394   2.5771  33.455   2.5771  -0.25  0.89   0.27  0.16   -5.502857      3.321394 
1 1 1 -23 3  5  o 145.188 1.6174 141.550 23.700  23.700  198.962  6.6336  223.253  6.6336  2.79   1.22   -0.98 -1.07  -8.365540      3.234795 
1 1 1 -23 3  6  o 197.889 2.0824 192.229 234.600 234.600 411.668  11.645  372.868  11.645  -2.22  -3.13  0.64  -1.83  9.803406       4.164773 
1 1 1 -23 3  7  o 69.768  1.5015 63.823  16.600  16.600  45.767   2.9589  51.733   2.9589  0.81   0.24   -0.35 -0.23  -4.275230      3.003087 
1 1 1 -23 3  8  o 148.375 1.6512 141.492 46.400  46.400  207.266  6.9200  233.753  6.9200  1.56   1.64   0.03  -0.71  -8.925659      3.302322 
1 1 1 -23 3  9  o 310.146 2.7935 302.174 220.900 220.900 916.398  24.482  1012.66  24.482  -2.72  -2.36  -0.12 -0.86  -15.51840      5.587033 
1 1 1 -23 3  10 o 103.537 1.7111 95.664  33.800  33.800  107.522  5.0110  107.045  5.0110  0.04   0.02   -0.16 -0.38  0.2304688      3.422298 
1 1 1 -23 3  11 o 53.786  2.1258 46.178  45.200  45.200  37.129   3.1498  21.810   3.1498  3.36   3.38   0.01  -1.44  14.24122       4.251607 
1 1 1 -23 3  12 o 197.907 1.9953 193.410 34.400  34.400  400.071  11.167  384.227  11.167  0.84   0.58   -0.29 -0.75  4.003006       3.990661 
1 1 1 -23 3  13 o 74.057  1.4356 65.020  152.700 152.700 55.885   3.0066  53.880   3.0066  -0.11  0.06   -0.05 0.07   1.353279       2.871109 
1 1 1 -23 3  14 o 120.675 1.4826 114.133 238.700 238.700 141.550  5.0588  149.949  5.0588  -0.16  -0.27  0.04  -0.08  -3.480202      2.965159 
1 1 1 -23 3  15 o 35.888  2.4069 23.049  223.500 223.500 14.222   2.4339  11.645   2.4339  -0.50  -0.47  -0.03 -0.51  3.590523       4.813704 
1 1 1 -23 3  16 o 155.489 1.6751 151.400 163.000 163.000 261.432  7.3495  223.253  7.3495  -1.63  0.50   -0.18 0.12   12.27713       3.350105 
1 1 1 -23 3  17 o 172.000 1.6783 167.945 268.300 268.300 306.627  8.1608  285.724  8.1608  -0.04  -1.28  0.50  -0.03  6.076492       3.356560 
1 1 1 -23 3  18 o 149.169 1.7800 144.012 358.700 358.700 205.595  7.4927  240.529  7.4927  2.41   -0.05  -0.49 0.02   -11.70955      3.559981 
1 1 1 -23 3  19 o 193.175 2.0557 188.158 99.100  99.100  350.581  11.215  397.446  11.215  -0.31  1.91   0.30  0.10   -12.13019      4.111319 
1 1 1 -23 3  20 f 285.963 2.5077 278.729 208.700 208.700 823.049  20.283  815.795  20.283  -0.09  -0.05  -0.05 -0.08  1.268372       5.015390 
1 1 1 -23 3  21 o 93.498  2.1117 86.514  69.100  69.100  85.951   5.5837  89.149   5.5837  0.02   0.06   0.01  -0.01  -1.709938      4.223376 
1 1 1 -23 3  22 o 119.654 1.8282 113.934 177.400 177.400 127.328  6.1564  160.305  6.1564  -2.42  0.11   -0.42 0.04   -13.78029      3.656335 
1 1 1 -23 3  23 o 188.757 2.0118 184.018 252.000 252.000 347.193  10.738  366.569  10.738  -0.21  -0.64  0.20  -0.14  -5.132538      4.023678 
1 1 1 -23 3  24 o 165.932 1.8745 161.673 190.300 190.300 256.803  8.7812  295.317  8.7812  -2.74  -0.50  -0.75 -0.28  -11.60513      3.748922 
1 1 1 -23 3  25 o 111.845 1.8010 107.119 256.400 256.400 113.965  5.6792  137.111  5.6792  -0.41  -1.70  0.35  -0.18  -10.34747      3.602039 
1 1 1 -23 3  26 o 27.444  7.5798 2.2566  0.0000  0.0000  7.8745   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 3  27 o 159.485 2.0101 155.444 157.200 157.200 255.753  9.0676  254.083  9.0676  -0.04  0.02   -0.06 0.06   0.5236511      4.020298 
1 1 1 -23 3  28 o 108.600 2.1343 105.390 20.300  20.300  108.477  6.5382  128.473  6.5382  2.05   0.76   -0.64 -0.55  -9.206429      4.268578 
1 1 1 -23 3  29 o 118.352 2.5838 114.427 40.400  40.400  122.460  8.5903  160.257  8.5903  0.84   0.71   -0.01 -0.08  -15.96818      5.167553 
1 1 1 -23 3  30 o 109.657 2.6187 106.883 40.700  40.700  114.395  8.1131  127.566  8.1131  0.16   0.14   -0.00 -0.02  -6.005920      5.237486 
1 1 1 -23 3  31 o 55.864  5.6810 49.043  0.0000  0.0000  31.641   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 3  32 o 139.228 4.8846 135.703 0.0000  0.0000  196.051  13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 3  33 o 57.666  17.935 53.888  0.0000  0.0000  39.468   22.860  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 3  34 o 154.502 8.5871 150.589 0.0000  0.0000  249.263  26.535  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 3  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 3  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 3  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 3  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 3  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 4  1  o 135.797 1.6171 130.740 93.600  93.600  174.670  6.2041  194.667  6.2041  -0.18  2.79   1.56  0.20   -7.362595      3.234103 
1 1 1 -23 4  2  o 29.419  2.5310 21.496  261.500 261.500 9.4494   2.0999  7.9222   2.0999  -0.02  -0.14  0.04  -0.01  2.595558       5.061940 
1 1 1 -23 4  3  o 160.632 1.7542 156.992 227.500 227.500 259.762  7.9699  256.708  7.9699  -0.22  -0.24  0.11  -1.28  0.9507294      3.508427 
1 1 1 -23 4  4  f 189.745 2.0720 185.021 21.700  21.700  359.267  11.120  361.605  11.120  0.06   0.02   -0.10 -0.10  -0.6162262     4.143913 
1 1 1 -23 4  5  o 279.145 2.8316 272.078 339.800 339.800 741.394  22.335  821.379  22.335  2.46   -0.91  -0.42 0.36   -14.32684      5.663269 
1 1 1 -23 4  6  f 204.180 2.0081 199.034 308.000 308.000 419.017  11.597  415.677  11.597  0.04   -0.05  0.02  0.08   0.8180695      4.016227 
1 1 1 -23 4  7  f 135.971 1.7768 132.554 80.100  80.100  195.907  6.8245  174.479  6.8245  0.29   1.65   0.49  -0.18  7.879669       3.553527 
1 1 1 -23 4  8  o 149.408 1.9015 145.130 8.8000  8.8000  241.007  8.0176  206.550  8.0176  2.71   0.42   -0.64 -0.20  11.53108       3.803009 
1 1 1 -23 4  9  o 202.348 1.9780 197.059 216.000 216.000 390.431  11.311  429.803  11.311  -1.81  -1.32  -0.20 -0.62  -9.728882      3.955934 
1 1 1 -23 4  10 f 258.841 2.3991 252.530 61.900  61.900  681.834  17.562  660.358  17.562  0.43   0.80   0.37  -0.56  4.148499       4.798215 
1 1 1 -23 4  11 o 87.360  1.7061 80.432  188.600 188.600 68.914   4.1997  84.233   4.1997  -0.76  -0.12  -0.08 -0.03  -8.767998      3.412198 
1 1 1 -23 4  12 f 212.308 1.9172 207.079 140.400 140.400 474.855  11.502  428.228  11.502  -1.25  1.03   -0.05 0.26   10.98082       3.834495 
1 1 1 -23 4  13 o 185.936 1.9151 181.387 261.700 261.700 353.826  10.070  338.459  10.070  -0.09  -0.63  0.28  -0.08  4.132370       3.830200 
1 1 1 -23 4  14 o 177.250 1.8517 172.629 240.600 240.600 341.609  9.2585  288.492  9.2585  -2.59  -4.59  0.75  -1.25  14.98364       3.703420 
1 1 1 -23 4  15 o 108.877 1.5210 99.514  80.600  80.600  111.293  4.6770  126.183  4.6770  0.20   1.23   0.33  -0.11  -6.837990      3.041985 
1 1 1 -23 4  16 o 262.192 2.2074 256.049 71.400  71.400  682.597  16.369  694.290  16.369  0.22   0.65   0.99  -0.75  -2.229736      4.414776 
1 1 1 -23 4  17 o 89.265  1.7600 81.251  124.700 124.700 84.328   4.4383  75.309   4.4383  -0.28  0.40   0.04  0.10   5.052284       3.520026 
1 1 1 -23 4  18 o 118.662 1.6671 115.207 105.100 105.100 151.619  5.5837  130.621  5.5837  -0.29  1.06   0.15  0.09   8.848076       3.334285 
1 1 1 -23 4  19 o 84.363  1.6040 73.337  100.900 100.900 77.122   3.8179  65.573   3.8179  -0.28  1.45   0.47  0.19   6.844971       3.207990 
1 1 1 -23 4  20 o 132.520 1.8311 127.760 249.900 249.900 154.912  6.8245  198.007  6.8245  -1.94  -5.29  1.07  -0.91  -16.25974      3.662100 
1 1 1 -23 4  21 f 81.049  1.8961 68.607  4.1000  4.1000  69.009   4.3429  62.614   4.3429  0.26   0.02   -0.06 -0.01  3.945152       3.792289 
1 1 1 -23 4  22 o 163.707 1.8970 159.573 195.600 195.600 261.051  8.7812  275.750  8.7812  -0.80  -0.22  -0.41 -0.25  -4.489426      3.793978 
1 1 1 -23 4  23 o 66.718  2.4967 62.139  121.900 121.900 38.609   4.6770  51.065   4.6770  -0.56  0.90   0.09  0.19   -9.334854      4.993430 
1 1 1 -23 4  24 o 151.934 2.1393 148.169 287.500 287.500 253.415  9.1630  210.177  9.1630  0.63   -1.99  0.26  0.18   14.22920       4.278559 
1 1 1 -23 4  25 o 56.678  2.5057 50.587  16.600  16.600  29.923   4.0088  34.600   4.0088  0.20   0.06   -0.04 -0.02  -4.125935      5.011343 
1 1 1 -23 4  26 o 151.395 1.8390 147.756 212.500 212.500 232.368  7.8745  226.880  7.8745  -0.24  -0.15  -0.14 -0.30  1.812576       3.678067 
1 1 1 -23 4  27 o 72.027  2.6172 66.497  152.900 152.900 59.130   5.2974  45.481   5.2974  -0.69  0.35   -0.07 0.09   9.474953       5.234428 
1 1 1 -23 4  28 o 27.219  7.5454 18.865  0.0000  0.0000  7.7790   4.2474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 4  29 o 55.439  3.2288 50.703  137.200 137.200 20.855   4.8201  43.047   4.8201  -0.46  0.42   -0.00 0.02   -20.01440      6.457654 
1 1 1 -23 4  30 o 67.614  6.1407 60.828  0.0000  0.0000  46.436   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 4  31 o 92.671  6.2828 89.773  0.0000  0.0000  87.383   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 4  32 o 120.916 5.6243 117.853 0.0000  0.0000  148.517  13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 4  33 o 92.213  6.8316 89.879  0.0000  0.0000  87.192   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 4  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 4  35 o 71.207  15.103 65.856  0.0000  0.0000  60.085   20.855  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 4  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 4  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 4  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 5  1  o 120.631 1.6227 114.822 75.100  75.100  143.315  5.5360  147.945  5.5360  0.08   0.31   0.26  -0.15  -1.918770      3.245372 
1 1 1 -23 5  2  o 107.444 1.5561 101.702 49.000  49.000  121.315  4.7247  109.861  4.7247  0.29   0.34   0.01  -0.08  5.330132       3.112276 
1 1 1 -23 5  3  o 80.704  1.3411 48.244  322.100 322.100 60.180   3.0543  70.345   3.0543  0.53   -0.41  -0.03 0.11   -6.297813      2.682238 
1 1 1 -23 5  4  o 110.809 1.6796 98.017  45.500  45.500  133.627  5.2496  112.581  5.2496  0.99   1.00   0.00  -0.25  9.496696       3.359217 
1 1 1 -23 5  5  o 116.509 1.5932 104.068 289.200 289.200 133.484  5.2496  138.209  5.2496  0.09   -0.25  0.15  0.12   -2.027603      3.186440 
1 1 1 -23 5  6  o 131.741 1.4605 127.166 310.200 310.200 168.895  5.4405  178.488  5.4405  0.12   -0.15  0.00  0.03   -3.640671      2.920985 
1 1 1 -23 5  7  o 131.432 1.7384 127.131 33.000  33.000  188.844  6.4428  157.633  6.4428  2.48   1.61   -0.28 -0.64  11.87369       3.476848 
1 1 1 -23 5  8  o 100.329 1.5812 95.342  171.000 171.000 103.227  4.4861  98.264   4.4861  -0.19  0.03   -0.06 0.02   2.473518       3.162443 
1 1 1 -23 5  9  o 71.656  1.6439 67.804  195.700 195.700 38.704   3.2452  65.859   3.2452  -6.99  -1.97  -1.38 -0.85  -18.94817      3.287769 
1 1 1 -23 5  10 o 160.902 2.0355 156.237 245.000 245.000 269.211  9.2585  249.406  9.2585  -0.21  -0.45  0.05  -0.06  6.154510       4.070994 
1 1 1 -23 5  11 o 35.221  2.5804 25.029  290.300 290.300 16.513   2.4817  8.9244   2.4817  0.33   -0.90  0.09  0.08   10.77206       5.160782 
1 1 1 -23 5  12 o 177.238 2.0241 172.443 252.800 252.800 342.850  10.118  287.394  10.118  -0.98  -3.16  0.46  -0.31  15.64432       4.048284 
1 1 1 -23 5  13 o 99.404  1.7099 95.629  213.600 213.600 127.423  4.6770  73.972   4.6770  -10.09 -6.70  -0.88 -2.10  26.88582       3.419779 
1 1 1 -23 5  14 o 156.494 1.8549 149.020 56.900  56.900  239.479  8.2085  250.885  8.2085  0.18   0.28   0.04  -0.09  -3.644241      3.709730 
1 1 1 -23 5  15 o 104.472 1.8586 100.315 185.800 185.800 134.630  5.3928  86.524   5.3928  -6.29  -0.64  -0.87 -0.18  23.02327       3.717285 
1 1 1 -23 5  16 o 61.005  2.0536 56.854  75.500  75.500  40.852   3.5316  33.836   3.5316  0.36   1.40   0.69  -0.39  5.749920       4.107132 
1 1 1 -23 5  17 o 125.112 1.5510 121.795 62.200  62.200  158.730  5.4883  154.578  5.4883  0.19   0.36   0.37  -0.54  1.659309       3.102048 
1 1 1 -23 5  18 o 185.368 1.7754 181.233 246.400 246.400 335.214  9.3062  352.824  9.3062  -0.60  -1.37  0.77  -0.83  -4.750061      3.550834 
1 1 1 -23 5  19 o 107.690 1.7274 102.860 16.000  16.000  125.276  5.2496  107.236  5.2496  1.57   0.45   -0.43 -0.27  8.375740       3.454811 
1 1 1 -23 5  20 o 177.413 1.8645 172.997 326.900 326.900 323.331  9.3539  307.057  9.3539  0.36   -0.24  -0.05 0.11   4.586426       3.729082 
1 1 1 -23 5  21 o 71.714  2.0427 62.110  283.400 283.400 59.989   4.1043  43.668   4.1043  0.35   -1.47  0.23  0.11   11.37974       4.085309 
1 1 1 -23 5  22 o 202.772 2.1136 197.845 108.300 108.300 408.518  12.122  415.247  12.122  -0.10  0.31   0.46  0.34   -1.659271      4.227265 
1 1 1 -23 5  23 o 86.703  2.0241 82.051  219.500 219.500 76.406   4.9633  74.211   4.9633  -0.08  -0.07  -0.02 -0.10  1.265999       4.048163 
1 1 1 -23 5  24 o 136.122 2.1330 132.643 254.800 254.800 192.233  8.2085  179.252  8.2085  -0.08  -0.30  0.05  -0.03  4.768143       4.266028 
1 1 1 -23 5  25 o 196.180 2.0731 191.147 121.300 121.300 394.010  11.502  377.545  11.502  -0.28  0.46   0.11  0.21   4.196365       4.146292 
1 1 1 -23 5  26 f 208.742 2.1627 203.572 347.000 347.000 404.987  12.742  469.987  12.742  2.83   -0.65  -0.47 0.23   -15.56949      4.325434 
1 1 1 -23 5  27 o 97.030  2.1577 93.575  293.200 293.200 90.533   5.9178  98.407   5.9178  0.17   -0.39  0.11  0.12   -4.057755      4.315420 
1 1 1 -23 5  28 o 91.828  2.7783 88.713  174.800 174.800 97.548   7.1586  72.922   7.1586  -2.06  0.19   -0.42 0.08   13.40862       5.556694 
1 1 1 -23 5  29 o 32.457  9.0187 21.884  0.0000  0.0000  11.215   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 5  30 o 81.842  3.1811 78.559  356.900 356.900 87.144   7.1586  50.444   7.1586  1.16   -0.06  -0.05 0.01   22.42118       6.362109 
1 1 1 -23 5  31 o 56.600  6.4503 4.3893  0.0000  0.0000  32.691   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 5  32 o 47.601  9.8098 42.901  0.0000  0.0000  24.530   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 5  33 o 94.960  6.5083 92.555  0.0000  0.0000  92.489   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 5  34 o 54.350  18.100 50.382  0.0000  0.0000  36.366   23.051  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 5  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 5  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 5  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 5  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 6  1  o 224.567 2.7579 218.837 286.100 286.100 515.754  17.515  495.137  17.515  0.16   -0.57  0.22  0.14   4.590332       5.515832 
1 1 1 -23 6  2  o 172.765 1.9359 168.238 42.500  42.500  315.218  9.4494  282.813  9.4494  1.01   0.92   -0.02 -0.25  9.378250       3.871791 
1 1 1 -23 6  3  o 222.723 2.2282 217.135 123.600 123.600 513.750  14.031  480.056  14.031  -0.39  0.59   0.05  0.11   7.563919       4.456487 
1 1 1 -23 6  4  o 117.537 1.8088 113.258 67.900  67.900  138.543  6.0132  138.018  6.0132  0.01   0.02   0.08  -0.08  0.2233124      3.617585 
1 1 1 -23 6  5  o 212.234 2.0751 207.544 281.400 281.400 445.409  12.456  456.624  12.456  0.14   -0.72  0.89  0.38   -2.642166      4.150249 
1 1 1 -23 6  6  o 199.474 1.9965 194.292 131.100 131.100 391.290  11.263  405.512  11.263  -0.38  0.43   0.04  0.32   -3.564819      3.993008 
1 1 1 -23 6  7  o 178.760 2.0507 174.394 237.000 237.000 302.189  10.356  338.221  10.356  -0.74  -1.14  0.09  -0.21  -10.07823      4.101379 
1 1 1 -23 6  8  o 241.412 2.2385 235.040 296.900 296.900 611.966  15.272  556.033  15.272  1.16   -2.29  0.39  0.53   11.58447       4.477025 
1 1 1 -23 6  9  o 148.910 1.6772 144.558 94.800  94.800  218.385  7.0632  225.496  7.0632  -0.03  0.40   0.30  0.05   -2.387634      3.354301 
1 1 1 -23 6  10 o 62.336  1.8135 40.406  184.600 184.600 38.943   3.1975  38.847   3.1975  -0.01  -0.00  -0.28 -0.05  0.7655716E-01  3.627100 
1 1 1 -23 6  11 o 90.917  1.7441 87.107  47.000  47.000  64.237   4.3906  103.561  4.3906  4.01   4.30   0.06  -0.84  -21.62663      3.488203 
1 1 1 -23 6  12 o 112.480 2.0075 107.825 150.200 150.200 143.411  6.3473  110.959  6.3473  -4.20  2.41   -0.70 1.20   14.42587       4.014952 
1 1 1 -23 6  13 o 156.085 1.9461 151.409 198.600 198.600 248.452  8.5903  239.384  8.5903  -0.22  -0.07  -0.06 -0.05  2.904678       3.892157 
1 1 1 -23 6  14 o 173.987 1.9784 164.806 124.100 124.100 306.293  9.7357  299.850  9.7357  -0.12  0.17   0.06  0.14   1.851501       3.956887 
1 1 1 -23 6  15 o 270.432 2.6209 263.442 31.400  31.400  748.027  20.044  717.818  20.044  0.92   0.57   -0.26 -0.51  5.585388       5.241842 
1 1 1 -23 6  16 o 162.523 1.8897 158.661 174.200 174.200 259.762  8.6858  269.164  8.6858  -0.55  0.06   -0.42 0.09   -2.892395      3.779465 
1 1 1 -23 6  17 o 192.903 2.0908 187.608 209.500 209.500 333.687  11.358  413.720  11.358  -4.61  -2.61  -0.43 -0.71  -20.74445      4.181623 
1 1 1 -23 6  18 o 269.418 2.5309 262.556 359.800 359.800 748.457  19.281  706.603  19.281  0.80   -0.00  -0.18 0.00   7.767487       5.061892 
1 1 1 -23 6  19 o 36.135  3.5231 23.202  299.700 299.700 23.433   3.0543  5.9655   3.0543  0.24   -0.43  0.00  0.01   24.45606       7.046268 
1 1 1 -23 6  20 o 93.790  1.6192 89.857  142.900 142.900 87.192   4.2952  88.910   4.2952  -0.00  0.00   -0.00 0.00   -0.9159241     3.238364 
1 1 1 -23 6  21 f 79.596  2.5767 75.904  50.600  50.600  56.744   5.7746  70.679   5.7746  0.84   1.02   0.07  -0.38  -8.753891      5.153347 
1 1 1 -23 6  22 o 235.417 2.4727 229.497 222.400 222.400 556.940  16.465  554.411  16.465  -0.03  -0.03  -0.01 -0.09  0.5372314      4.945427 
1 1 1 -23 6  23 o 77.689  2.4288 72.992  190.300 190.300 73.829   5.2496  48.535   5.2496  -2.42  -0.44  -0.34 -0.13  16.27876       4.857547 
1 1 1 -23 6  24 o 88.434  2.1566 84.048  197.100 197.100 80.463   5.3928  76.359   5.3928  -0.28  -0.08  -0.19 -0.13  2.320541       4.313158 
1 1 1 -23 6  25 o 193.230 2.2916 188.250 138.100 138.100 399.641  12.504  350.152  12.504  -1.83  1.64   -0.06 0.57   12.80592       4.583146 
1 1 1 -23 6  26 o 178.702 2.1255 174.142 337.600 337.600 308.632  10.738  332.112  10.738  0.47   -0.19  -0.06 0.06   -6.569656      4.251050 
1 1 1 -23 6  27 o 78.765  2.6789 75.472  64.000  64.000  64.428   5.9655  60.323   5.9655  0.08   0.16   0.05  -0.06  2.605408       5.357722 
1 1 1 -23 6  28 o 70.129  3.0076 63.959  194.300 194.300 49.156   5.9655  49.919   5.9655  -0.06  -0.01  -0.20 -0.11  -0.5444183     6.015150 
1 1 1 -23 6  29 o 122.178 2.3639 119.597 154.400 154.400 142.409  8.1608  157.776  8.1608  -1.71  0.82   -0.77 0.96   -6.288849      4.727789 
1 1 1 -23 6  30 o 46.381  6.5339 43.475  0.0000  0.0000  21.953   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 6  31 o 75.081  7.1509 71.676  0.0000  0.0000  57.794   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 6  32 o 106.510 7.1916 103.812 0.0000  0.0000  116.924  15.319  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 6  33 o 49.563  9.1025 45.650  0.0000  0.0000  26.535   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 6  34 o 55.235  17.332 51.344  0.0000  0.0000  37.893   21.285  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 6  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 6  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 6  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 7  1  o 104.753 1.9812 96.296  245.200 245.200 109.431  5.8701  110.290  5.8701  -0.01  -0.03  0.05  -0.05  -0.4100266     3.962433 
1 1 1 -23 7  2  o 216.892 2.1669 211.235 54.400  54.400  505.541  13.267  437.821  13.267  1.95   2.72   0.19  -0.57  15.61159       4.333795 
1 1 1 -23 7  3  o 218.969 2.2501 213.208 295.800 295.800 476.859  13.935  483.540  13.935  0.11   -0.24  0.25  0.31   -1.525635      4.500180 
1 1 1 -23 7  4  o 168.686 1.8638 164.093 235.500 235.500 265.680  8.8767  304.671  8.8767  -1.10  -1.61  0.12  -0.31  -11.55713      3.727522 
1 1 1 -23 7  5  o 77.986  1.6033 68.038  201.500 201.500 64.618   3.5316  57.221   3.5316  -0.60  -0.23  -0.15 -0.14  4.742683       3.206577 
1 1 1 -23 7  6  o 137.443 1.5727 134.051 213.400 213.400 198.294  6.1087  180.015  6.1087  -0.90  -0.60  -0.11 -0.26  6.649399       3.145498 
1 1 1 -23 7  7  o 116.257 1.7869 110.574 280.000 280.000 142.218  5.8701  128.521  5.8701  0.19   -1.10  0.39  0.14   5.890755       3.573771 
1 1 1 -23 7  8  o 56.463  2.4596 52.009  16.500  16.500  19.949   3.6748  46.722   3.6748  5.06   1.49   -0.60 -0.39  -23.70861      4.919182 
1 1 1 -23 7  9  f 238.566 2.3347 232.618 162.000 162.000 554.029  15.749  586.290  15.749  -0.84  0.27   -0.19 0.14   -6.761520      4.669375 
1 1 1 -23 7  10 o 180.463 2.0758 176.062 168.000 168.000 330.632  10.595  321.565  10.595  -0.37  0.08   -0.26 0.12   2.512299       4.151626 
1 1 1 -23 7  11 o 55.662  3.6569 44.635  49.500  49.500  34.886   5.7269  27.537   5.7269  0.13   0.16   0.00  -0.02  6.601952       7.313752 
1 1 1 -23 7  12 o 147.093 2.0434 142.562 181.900 181.900 206.979  8.4949  226.499  8.4949  -0.56  -0.02  -0.09 -0.01  -6.634979      4.086788 
1 1 1 -23 7  13 o 179.580 2.4917 175.007 346.000 346.000 309.109  12.647  337.409  12.647  0.51   -0.13  -0.06 0.03   -7.879593      4.983372 
1 1 1 -23 7  14 o 195.697 2.2091 190.044 179.300 179.300 365.423  12.217  402.171  12.217  -2.40  0.03   -0.87 0.02   -9.388901      4.418288 
1 1 1 -23 7  15 o 76.531  2.4032 68.698  83.200  83.200  58.796   5.2019  58.557   5.2019  0.00   0.01   0.07  -0.02  0.1558990      4.806347 
1 1 1 -23 7  16 o 168.975 1.8522 164.827 200.400 200.400 262.339  8.8290  310.350  8.8290  -2.86  -1.06  -0.48 -0.41  -14.20634      3.704442 
1 1 1 -23 7  17 o 55.042  2.0855 49.154  54.600  54.600  31.402   3.2452  29.303   3.2452  0.12   0.17   0.06  -0.17  1.907509       4.170926 
1 1 1 -23 7  18 o 130.390 1.6825 124.944 349.400 349.400 166.748  6.2041  173.668  6.2041  0.16   -0.03  -0.04 0.02   -2.653580      3.365026 
1 1 1 -23 7  19 o 149.924 1.9828 145.770 214.900 214.900 236.950  8.3994  213.565  8.3994  -0.64  -0.45  -0.05 -0.14  7.798920       3.965572 
1 1 1 -23 7  20 o 107.395 1.7144 102.879 31.700  31.700  109.240  5.2019  121.887  5.2019  1.48   0.91   -0.51 -1.03  -5.888023      3.428897 
1 1 1 -23 7  21 o 268.341 2.5926 261.415 212.800 212.800 754.899  19.662  690.281  19.662  -2.14  -1.38  -0.31 -0.69  12.04037       5.185150 
1 1 1 -23 7  22 o 116.645 1.8671 113.866 36.100  36.100  130.955  6.1564  141.740  6.1564  0.59   0.43   -0.11 -0.33  -4.623276      3.734244 
1 1 1 -23 7  23 f 201.334 2.2461 196.247 343.700 343.700 403.268  12.790  409.664  12.790  0.08   -0.02  -0.04 0.02   -1.588181      4.492102 
1 1 1 -23 7  24 o 85.024  2.0472 79.671  224.100 224.100 67.911   4.9156  77.170   4.9156  -0.52  -0.51  -0.01 -0.26  -5.444588      4.094339 
1 1 1 -23 7  25 o 234.453 2.4109 228.735 27.900  27.900  553.027  15.988  550.545  15.988  0.11   0.06   -0.47 -0.70  0.5292664      4.821841 
1 1 1 -23 7  26 o 23.669  7.5347 5.3886  0.0000  0.0000  5.6314   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 7  27 o 25.905  8.0737 12.346  0.0000  0.0000  6.8723   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 7  28 o 108.459 2.3078 105.708 317.100 317.100 127.614  7.0632  109.097  7.0632  0.26   -0.24  -0.00 0.02   8.536392       4.615606 
1 1 1 -23 7  29 o 77.551  2.8456 72.795  312.800 312.800 68.484   6.2041  53.212   6.2041  0.54   -0.58  0.01  0.10   9.846283       5.691253 
1 1 1 -23 7  30 o 34.689  9.4946 30.880  0.0000  0.0000  12.981   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 7  31 o 57.015  6.2778 53.225  0.0000  0.0000  33.264   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 7  32 o 68.710  7.2930 65.071  0.0000  0.0000  48.774   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 7  33 o 50.734  10.896 43.937  0.0000  0.0000  28.730   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 7  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 7  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 7  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 8  1  o 316.096 3.4486 308.085 141.400 141.400 1017.67  30.830  987.745  30.830  -0.11  0.09   -0.00 0.02   4.733215       6.897206 
1 1 1 -23 8  2  o 68.826  1.9657 64.337  302.700 302.700 38.466   3.7702  57.317   3.7702  1.21   -1.88  0.13  0.30   -13.69470      3.931481 
1 1 1 -23 8  3  o 95.974  1.7759 90.250  149.200 149.200 93.921   4.8201  90.485   4.8201  -0.24  0.15   -0.14 0.25   1.790138       3.551797 
1 1 1 -23 8  4  o 202.217 2.0224 196.868 205.200 205.200 436.198  11.549  383.463  11.549  -2.22  -1.05  -0.28 -0.34  13.03926       4.044815 
1 1 1 -23 8  5  o 93.352  1.8438 87.668  299.300 299.300 85.665   4.8679  88.815   4.8679  0.10   -0.17  0.08  0.14   -1.687065      3.687685 
1 1 1 -23 8  6  o 85.773  2.2625 80.718  269.500 269.500 74.927   5.4883  72.445   5.4883  -0.00  -0.40  1.01  -0.02  1.446632       4.524975 
1 1 1 -23 8  7  o 44.774  2.1509 28.377  184.400 184.400 18.899   2.7203  21.285   2.7203  -0.37  -0.03  -0.25 -0.04  -2.664734      4.301800 
1 1 1 -23 8  8  o 184.084 1.8549 178.804 127.700 127.700 315.838  9.6403  363.419  9.6403  -2.09  2.70   0.21  0.79   -12.92368      3.709886 
1 1 1 -23 8  9  o 220.030 2.5625 214.360 329.000 329.000 502.439  15.940  468.030  15.940  0.87   -0.52  -0.12 0.22   7.819168       5.124984 
1 1 1 -23 8  10 o 260.797 2.6915 254.084 252.500 252.500 677.586  19.853  685.795  19.853  -0.06  -0.19  0.20  -0.14  -1.573761      5.382938 
1 1 1 -23 8  11 o 143.286 2.0850 138.579 62.000  62.000  199.630  8.4472  211.656  8.4472  0.14   0.26   0.03  -0.05  -4.196655      4.169947 
1 1 1 -23 8  12 o 92.943  1.9831 87.636  278.400 278.400 72.111   5.1542  102.177  5.1542  0.77   -5.24  1.26  0.38   -16.17456      3.966151 
1 1 1 -23 8  13 o 187.540 2.3763 182.792 323.100 323.100 340.368  12.599  364.517  12.599  0.09   -0.06  -0.00 0.00   -6.438171      4.752515 
1 1 1 -23 8  14 o 205.938 2.2227 200.715 255.300 255.300 402.696  12.933  447.509  12.933  -0.31  -1.18  0.17  -0.09  -10.88022      4.445399 
1 1 1 -23 8  15 o 37.470  2.7469 16.302  26.300  26.300  14.126   2.9112  14.031   2.9112  0.00   0.00   -0.02 -0.03  0.1273689      5.493750 
1 1 1 -23 8  16 o 168.791 3.0794 164.475 90.300  90.300  279.806  14.699  292.024  14.699  -0.00  0.28   0.12  0.00   -3.619080      6.158834 
1 1 1 -23 8  17 o 218.143 2.1116 212.629 210.500 210.500 477.575  13.029  475.761  13.029  -0.03  -0.02  -0.05 -0.10  0.4156647      4.223235 
1 1 1 -23 8  18 o 100.702 1.8214 97.783  223.800 223.800 115.349  5.1542  88.624   5.1542  -2.06  -1.97  -0.03 -0.63  13.26955       3.642813 
1 1 1 -23 8  19 o 110.956 2.3722 108.211 214.400 214.400 140.022  7.3972  107.856  7.3972  -2.07  -1.42  -0.17 -0.44  14.49490       4.744421 
1 1 1 -23 8  20 o 32.111  4.5579 9.2604  205.700 205.700 15.606   4.0565  6.2996   4.0565  -0.51  -0.25  -0.03 -0.04  14.53640       9.115740 
1 1 1 -23 8  21 o 84.064  2.0125 80.899  315.500 315.500 76.883   4.7724  65.000   4.7724  0.28   -0.27  -0.00 0.04   7.068039       4.024999 
1 1 1 -23 8  22 o 110.222 1.7814 107.324 15.500  15.500  133.102  5.5360  110.815  5.5360  1.86   0.52   -0.42 -0.25  10.11011       3.562727 
1 1 1 -23 8  23 o 82.937  2.0961 79.475  212.800 212.800 67.005   4.9156  70.966   4.9156  -0.50  -0.32  -0.38 -0.84  -2.388008      4.192230 
1 1 1 -23 8  24 o 99.591  1.9347 95.838  194.300 194.300 92.919   5.4405  106.186  5.4405  -1.33  -0.34  -0.53 -0.29  -6.660873      3.869324 
1 1 1 -23 8  25 o 43.785  3.2572 35.992  247.200 247.200 13.410   3.8657  26.296   3.8657  -0.82  -1.96  0.30  -0.31  -14.71460      6.514330 
1 1 1 -23 8  26 o 60.125  2.3041 55.723  195.300 195.300 38.466   3.9134  34.218   3.9134  -0.09  -0.02  -0.01 -0.01  3.532146       4.608298 
1 1 1 -23 8  27 o 39.821  5.6927 32.945  0.0000  0.0000  16.083   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 8  28 o 69.826  2.8799 66.495  198.600 198.600 63.091   5.5360  36.938   5.5360  -2.51  -0.84  -0.26 -0.20  18.72701       5.759851 
1 1 1 -23 8  29 o 91.826  3.3506 88.865  232.300 232.300 113.058  8.3994  61.325   8.3994  -3.14  -4.05  0.16  -0.61  28.16885       6.701254 
1 1 1 -23 8  30 o 45.465  7.5577 38.548  0.0000  0.0000  21.380   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 8  31 o 98.614  5.3234 96.117  0.0000  0.0000  98.980   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 8  32 o 27.032  10.534 21.471  0.0000  0.0000  5.5360   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 8  33 o 64.978  8.8870 60.613  0.0000  0.0000  44.574   11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 8  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 8  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 9  1  o 181.725 2.5179 177.236 126.300 126.300 344.997  12.933  317.079  12.933  -0.52  0.71   0.06  0.18   7.681519       5.035786 
1 1 1 -23 9  2  f 280.489 2.7196 273.343 19.500  19.500  807.492  21.571  769.837  21.571  0.52   0.18   -0.08 -0.07  6.712250       5.439239 
1 1 1 -23 9  3  o 70.020  1.6924 53.145  103.500 103.500 53.785   3.3407  44.574   3.3407  -0.06  0.26   0.02  0.01   6.577232       3.384830 
1 1 1 -23 9  4  o 162.030 1.7495 157.336 167.000 167.000 262.148  8.0176  263.437  8.0176  -0.12  0.03   -1.03 0.50   -0.3976288     3.498945 
1 1 1 -23 9  5  o 191.333 2.0553 186.707 290.200 290.200 376.161  11.120  357.119  11.120  0.36   -0.97  0.42  0.35   4.976120       4.110549 
1 1 1 -23 9  6  o 221.070 2.1685 215.594 318.000 318.000 505.828  13.554  473.375  13.554  0.98   -0.88  -0.04 0.41   7.339828       4.337008 
1 1 1 -23 9  7  o 174.181 1.8115 169.594 126.300 126.300 301.378  8.9244  306.055  8.9244  -0.18  0.25   0.18  0.59   -1.342560      3.623044 
1 1 1 -23 9  8  o 74.996  1.8914 67.613  143.900 143.900 58.939   4.0088  53.737   4.0088  -0.47  0.35   -0.10 0.32   3.468124       3.782777 
1 1 1 -23 9  9  o 307.620 3.0631 299.848 56.100  56.100  993.090  26.630  906.089  26.630  0.75   1.11   0.06  -0.15  14.14099       6.126126 
1 1 1 -23 9  10 o 160.568 2.0295 156.229 128.400 128.400 269.355  9.2107  247.211  9.2107  -1.20  1.52   0.26  1.11   6.895538       4.059029 
1 1 1 -23 9  11 o 129.361 2.0222 125.759 292.000 292.000 163.407  7.3972  171.807  7.3972  0.20   -0.50  0.28  0.27   -3.246506      4.044393 
1 1 1 -23 9  12 o 96.571  1.7997 90.867  133.700 133.700 94.207   4.9156  92.537   4.9156  -0.03  0.04   0.00  0.05   0.8648224      3.599350 
1 1 1 -23 9  13 f 33.292  3.2324 14.281  189.400 189.400 13.220   3.0066  9.2107   3.0066  -0.55  -0.09  -0.17 -0.06  6.020683       6.464813 
1 1 1 -23 9  14 o 96.855  1.9195 91.443  115.600 115.600 87.812   5.2496  100.268  5.2496  -0.55  1.15   0.35  0.43   -6.430222      3.838936 
1 1 1 -23 9  15 o 67.237  1.9083 59.738  235.600 235.600 47.056   3.6270  43.524   3.6270  -0.15  -0.22  0.05  -0.14  2.626244       3.816624 
1 1 1 -23 9  16 o 236.920 2.4809 231.036 290.100 290.100 592.208  16.608  534.080  16.608  0.56   -1.54  0.23  0.19   12.26743       4.961767 
1 1 1 -23 9  17 o 51.004  2.8968 40.641  4.6000  4.6000  35.459   4.0088  18.183   4.0088  0.88   0.07   -0.05 -0.01  16.93617       5.793559 
1 1 1 -23 9  18 f 107.864 2.0357 105.141 234.500 234.500 122.794  6.2041  110.529  6.2041  -0.12  -0.17  0.01  -0.02  5.685432       4.071375 
1 1 1 -23 9  19 o 22.282  6.2697 3.4727  0.0000  0.0000  5.1542   2.9112  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 9  20 o 86.421  1.9779 78.554  75.700  75.700  81.704   4.8201  68.293   4.8201  0.07   0.26   0.01  -0.01  7.758781       3.955825 
1 1 1 -23 9  21 o 192.444 2.1696 187.582 49.100  49.100  397.637  11.788  346.047  11.788  0.48   0.55   0.01  -0.04  13.40381       4.339149 
1 1 1 -23 9  22 o 124.328 1.8871 120.759 240.100 240.100 150.331  6.6336  159.637  6.6336  -0.26  -0.44  0.13  -0.22  -3.742577      3.774108 
1 1 1 -23 9  23 o 76.329  2.3217 72.693  122.200 122.200 68.293   4.9633  49.442   4.9633  -0.49  0.78   0.04  0.08   12.34856       4.643389 
1 1 1 -23 9  24 o 86.243  2.5696 82.830  92.500  92.500  81.083   6.2519  68.723   6.2519  -0.03  0.76   0.19  0.02   7.166069       5.139163 
1 1 1 -23 9  25 o 71.213  2.7251 67.564  204.300 204.300 51.924   5.4883  50.158   5.4883  -0.07  -0.03  -0.04 -0.05  1.239799       5.450188 
1 1 1 -23 9  26 o 82.191  3.4360 78.678  197.000 197.000 78.649   7.9222  58.653   7.9222  -1.22  -0.37  -0.18 -0.12  12.16465       6.871942 
1 1 1 -23 9  27 o 22.935  7.7260 10.199  0.0000  0.0000  5.1065   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 9  28 o 116.316 2.5876 113.074 50.200  50.200  126.278  8.4949  146.656  8.4949  1.05   1.26   0.09  -0.50  -8.759819      5.175193 
1 1 1 -23 9  29 o 41.139  6.2064 35.691  0.0000  0.0000  17.324   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 9  30 o 53.895  5.8001 48.967  0.0000  0.0000  29.684   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 9  31 o 82.406  7.2102 77.349  0.0000  0.0000  70.298   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 9  32 f 64.730  6.4880 61.788  0.0000  0.0000  43.190   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 9  33 o 35.694  12.292 28.643  0.0000  0.0000  13.745   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 9  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -23 10 1  o 259.670 3.4504 253.290 345.700 345.700 677.252  25.341  676.680  25.341  0.02   -0.00  -0.51 0.28   0.1102600      6.900731 
1 1 1 -23 10 2  o 185.760 1.9816 180.917 12.300  12.300  361.033  10.404  330.346  10.404  1.29   0.28   -0.33 -0.15  8.259766       3.963236 
1 1 1 -23 10 3  o 125.802 1.6966 121.377 152.800 152.800 142.695  6.0132  174.956  6.0132  -2.29  1.18   -0.31 0.43   -12.82230      3.393107 
1 1 1 -23 10 4  o 99.449  1.5665 94.890  50.000  50.000  89.578   4.3906  108.859  4.3906  0.88   1.05   0.04  -0.25  -9.693703      3.132991 
1 1 1 -23 10 5  o 173.928 1.7851 169.523 279.000 279.000 299.946  8.7812  305.768  8.7812  0.01   -0.06  0.02  0.01   -1.673782      3.570141 
1 1 1 -23 10 6  o 107.129 2.2141 103.003 214.100 214.100 135.727  6.6336  95.925   6.6336  -2.87  -1.95  -0.20 -0.49  18.57668       4.428281 
1 1 1 -23 10 7  o 116.947 1.7027 113.343 289.400 289.400 134.486  5.6314  139.354  5.6314  0.11   -0.33  0.29  0.23   -2.081238      3.405401 
1 1 1 -23 10 8  f 124.100 2.0462 120.711 153.000 153.000 168.991  7.1586  140.166  7.1586  -1.01  0.51   -0.08 0.11   11.61375       4.092308 
1 1 1 -23 10 9  o 60.779  2.3063 51.189  137.700 137.700 38.847   3.9611  35.220   3.9611  -0.23  0.21   -0.02 0.17   2.983799       4.612554 
1 1 1 -23 10 10 o 162.010 2.1578 157.668 102.700 102.700 275.797  9.8789  250.361  9.8789  -0.27  1.18   0.32  0.15   7.850433       4.315520 
1 1 1 -23 10 11 o 73.496  2.2739 69.896  222.500 222.500 56.076   4.7247  52.210   4.7247  -0.26  -0.24  -0.02 -0.28  2.629814       4.547786 
1 1 1 -23 10 12 o 182.925 1.9290 178.275 229.500 229.500 321.708  9.9743  348.815  9.9743  -0.43  -0.50  0.02  -0.11  -7.409393      3.858003 
1 1 1 -23 10 13 o 64.603  2.5421 58.837  275.600 275.600 55.503   4.4861  30.114   4.4861  0.26   -2.64  0.30  0.06   19.65010       5.084217 
1 1 1 -23 10 14 o 94.505  2.0529 90.654  333.300 333.300 109.718  5.3928  71.300   5.3928  3.79   -1.91  -0.38 0.51   20.32575       4.105750 
1 1 1 -23 10 15 o 108.491 1.8056 104.495 159.900 159.900 112.438  5.5360  123.462  5.5360  -0.63  0.23   -0.18 0.15   -5.080750      3.611147 
1 1 1 -23 10 16 o 133.034 1.8209 129.729 319.300 319.300 195.955  6.8245  159.542  6.8245  1.77   -1.53  -0.06 0.39   13.68578       3.641834 
1 1 1 -23 10 17 o 188.367 2.1522 183.607 92.900  92.900  375.302  11.454  336.646  11.454  -0.04  0.73   0.08  0.01   10.26097       4.304406 
1 1 1 -23 10 18 o 72.277  2.3113 66.774  161.200 161.200 53.165   4.7247  51.637   4.7247  -0.10  0.03   -0.12 0.10   1.056480       4.622687 
1 1 1 -23 10 19 o 64.800  2.5265 60.936  327.400 327.400 40.995   4.6292  43.333   4.6292  0.18   -0.12  -0.10 0.22   -1.804382      5.052968 
1 1 1 -23 10 20 o 47.500  3.3667 42.476  139.100 139.100 26.201   4.4861  19.519   4.4861  -0.69  0.59   -0.05 0.36   7.032982       6.733300 
1 1 1 -23 10 21 o 251.527 2.6240 245.159 109.400 109.400 657.352  18.660  614.734  18.660  -0.06  0.18   0.01  0.01   8.471756       5.248058 
1 1 1 -23 10 22 o 38.883  3.6600 21.849  279.300 279.300 12.313   3.9611  18.565   3.9611  0.03   -0.18  0.01  0.00   -8.039265      7.320025 
1 1 1 -23 10 23 o 114.636 2.0313 111.029 180.100 180.100 130.096  6.5859  133.675  6.5859  -0.18  -0.00  -0.16 -0.00  -1.561165      4.062658 
1 1 1 -23 10 24 o 178.781 2.0800 174.303 280.900 280.900 343.327  10.499  299.182  10.499  0.36   -1.86  0.27  0.11   12.34602       4.160066 
1 1 1 -23 10 25 f 84.733  2.2316 80.098  143.200 143.200 69.295   5.3451  75.070   5.3451  -0.06  0.05   -0.00 0.01   -3.407547      4.463266 
1 1 1 -23 10 26 o 97.314  3.0007 94.812  75.600  75.600  92.632   8.2563  98.550   8.2563  0.10   0.38   0.24  -0.13  -3.040558      6.001392 
1 1 1 -23 10 27 o 41.342  5.6564 35.920  0.0000  0.0000  17.419   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 10 28 o 84.025  4.1178 81.194  0.0000  0.0000  71.348   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 10 29 o 55.700  6.5118 53.151  0.0000  0.0000  31.927   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 10 30 o 129.895 3.7843 126.607 0.0000  0.0000  170.375  9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 10 31 o 49.219  9.1654 43.519  0.0000  0.0000  26.487   8.6858  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 10 32 o 28.442  11.745 21.303  0.0000  0.0000  4.4383   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 10 33 o 41.453  9.8110 21.190  0.0000  0.0000  19.233   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 11 1  o 90.030  2.0872 85.979  26.600  26.600  89.005   5.2974  73.734   5.2974  0.80   0.40   -0.10 -0.13  8.481445       4.174498 
1 1 1 -23 11 2  o 82.005  2.3373 75.897  282.600 282.600 75.595   5.3928  59.655   5.3928  0.11   -0.48  0.04  0.02   9.718842       4.674662 
1 1 1 -23 11 3  o 179.083 2.0917 174.757 348.400 348.400 321.231  10.595  321.279  10.595  0.00   -0.00  -0.35 0.15   -0.1332092E-01 4.183322 
1 1 1 -23 11 4  o 104.079 1.7097 100.168 238.600 238.600 120.456  5.0110  97.071   5.0110  -0.29  -0.47  0.01  -0.03  11.23420       3.419390 
1 1 1 -23 11 5  o 49.155  2.6453 44.470  12.800  12.800  23.098   3.6748  25.389   3.6748  0.42   0.09   -0.53 -0.25  -2.330120      5.290646 
1 1 1 -23 11 6  o 117.042 1.8310 112.779 165.900 165.900 139.068  6.0610  135.298  6.0610  -0.11  0.03   -0.06 0.03   1.610626       3.661974 
1 1 1 -23 11 7  o 117.316 1.9914 114.347 202.300 202.300 151.094  6.5859  125.228  6.5859  -0.53  -0.22  -0.03 -0.03  11.02426       3.982747 
1 1 1 -23 11 8  o 39.275  3.7818 34.018  117.500 117.500 20.474   3.9611  11.597   3.9611  -0.52  0.99   0.13  0.18   11.75942       7.563620 
1 1 1 -23 11 9  o 95.578  1.8015 90.916  207.800 207.800 88.290   4.8679  94.732   4.8679  -0.43  -0.23  -0.16 -0.23  -3.370407      3.603016 
1 1 1 -23 11 10 o 87.536  1.9854 70.699  77.800  77.800  76.979   4.9156  76.549   4.9156  0.01   0.03   0.18  -0.08  0.2453384      3.970753 
1 1 1 -23 11 11 o 50.846  2.2388 43.652  169.200 169.200 22.526   3.1975  29.541   3.1975  -0.88  0.17   -0.24 0.10   -6.898682      4.477535 
1 1 1 -23 11 12 o 246.453 2.4453 240.235 323.200 323.200 631.055  17.038  587.770  17.038  1.13   -0.85  -0.12 0.41   8.781769       4.890624 
1 1 1 -23 11 13 o 29.505  3.9746 25.725  282.900 282.900 12.456   3.1975  5.9178   3.1975  0.21   -0.89  0.15  0.07   11.38304       7.949166 
1 1 1 -23 11 14 o 126.541 1.9222 123.096 115.200 115.200 151.954  6.8723  169.182  6.8723  -0.58  1.23   0.36  0.43   -6.807411      3.844357 
1 1 1 -23 11 15 o 57.575  2.2633 48.808  192.300 192.300 36.270   3.6748  30.353   3.6748  -0.34  -0.08  -0.07 -0.03  5.139214       4.526667 
1 1 1 -23 11 16 o 109.153 1.7236 106.035 352.700 352.700 106.663  5.2974  132.768  5.2974  1.67   -0.21  -0.25 0.07   -11.95805      3.447201 
1 1 1 -23 11 17 o 34.006  4.1464 26.677  112.300 112.300 17.897   3.7225  7.0154   3.7225  -0.59  1.45   0.18  0.18   16.32064       8.292747 
1 1 1 -23 11 18 o 63.414  2.5515 59.380  147.600 147.600 52.687   4.4383  29.732   4.4383  -2.91  1.85   -0.26 0.55   18.09943       5.103070 
1 1 1 -23 11 19 o 41.374  3.9981 38.290  78.200  78.200  23.242   4.3906  12.647   4.3906  0.16   0.77   0.08  -0.04  13.28650       7.996187 
1 1 1 -23 11 20 o 131.686 2.1814 128.354 256.200 256.200 163.407  8.1131  185.122  8.1131  -0.02  -0.08  0.00  -0.00  -8.244797      4.362855 
1 1 1 -23 11 21 o 55.328  2.9607 48.732  313.000 313.000 36.366   4.5815  25.771   4.5815  0.50   -0.53  0.01  0.10   9.574448       5.921477 
1 1 1 -23 11 22 f 19.113  7.8284 6.7039  0.0000  0.0000  1.4317   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 11 23 o 98.308  2.4283 95.444  84.200  84.200  88.242   6.7291  106.616  6.7291  0.09   0.85   0.11  -0.02  -9.345009      4.856518 
1 1 1 -23 11 24 o 70.384  3.0220 68.093  187.900 187.900 48.249   6.0132  51.781   6.0132  -0.20  -0.03  -0.11 -0.03  -2.508789      6.043993 
1 1 1 -23 11 25 o 46.693  6.6947 42.144  0.0000  0.0000  22.383   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 11 26 o 52.789  5.7860 49.569  0.0000  0.0000  28.444   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 11 27 o 38.047  6.9022 33.947  0.0000  0.0000  15.367   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 11 28 o 85.210  4.3686 82.790  0.0000  0.0000  73.543   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 11 29 o 84.515  5.0539 82.207  0.0000  0.0000  72.779   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 11 30 o 48.210  6.4345 39.534  0.0000  0.0000  24.005   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 11 31 o 34.739  10.811 22.771  0.0000  0.0000  13.363   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 12 1  o 117.440 2.0807 114.228 285.300 285.300 155.724  6.8723  121.744  6.8723  0.49   -1.78  0.21  0.12   14.46670       4.161404 
1 1 1 -23 12 2  o 135.734 2.3254 131.933 318.600 318.600 179.252  8.9244  190.276  8.9244  0.30   -0.26  -0.02 0.15   -4.060989      4.650744 
1 1 1 -23 12 3  o 190.612 2.1425 185.852 54.700  54.700  357.167  11.549  371.198  11.549  0.22   0.32   0.05  -0.15  -3.680481      4.284981 
1 1 1 -23 12 4  o 63.744  2.1446 59.952  165.100 165.100 61.135   3.5793  24.435   3.5793  -5.76  1.53   -0.55 0.32   28.78680       4.289124 
1 1 1 -23 12 5  o 120.874 1.9909 117.838 297.800 297.800 131.003  6.7768  162.644  6.7768  0.56   -1.06  0.07  0.10   -13.08849      3.981897 
1 1 1 -23 12 6  o 195.702 2.2949 190.724 151.500 151.500 400.357  12.695  368.048  12.695  -0.50  0.27   -0.04 0.06   8.254715       4.589861 
1 1 1 -23 12 7  o 153.423 1.9839 149.764 231.400 231.400 218.385  8.5903  254.035  8.5903  -1.40  -1.75  0.12  -0.52  -11.61818      3.967704 
1 1 1 -23 12 8  o 142.520 1.7107 138.711 5.6000  5.6000  223.301  6.8723  184.501  6.8723  2.18   0.21   -0.34 -0.07  13.61201       3.421333 
1 1 1 -23 12 9  o 117.549 1.7717 114.435 348.500 348.500 152.001  5.8701  125.467  5.8701  1.58   -0.32  -0.25 0.11   11.28658       3.543312 
1 1 1 -23 12 10 o 92.040  1.6888 88.509  157.200 157.200 79.890   4.3906  89.960   4.3906  -0.78  0.33   -0.22 0.22   -5.470306      3.377592 
1 1 1 -23 12 11 o 56.495  1.9776 42.083  257.200 257.200 39.468   3.1021  25.294   3.1021  -0.58  -2.55  0.56  -0.27  12.54446       3.955219 
1 1 1 -23 12 12 o 119.772 1.8173 115.613 90.600  90.600  143.220  6.1564  144.270  6.1564  -0.00  0.04   0.13  0.00   -0.4383011     3.634627 
1 1 1 -23 12 13 o 194.076 2.4347 189.133 209.200 209.200 385.802  13.363  370.530  13.363  -0.47  -0.26  -0.16 -0.26  3.934464       4.869408 
1 1 1 -23 12 14 o 155.087 2.0049 151.163 220.300 220.300 256.612  8.7812  226.260  8.7812  -0.26  -0.22  -0.00 -0.02  9.785614       4.009709 
1 1 1 -23 12 15 o 219.076 2.3128 213.545 112.800 112.800 506.686  14.317  457.578  14.317  -0.80  1.91   0.37  0.38   11.20799       4.625671 
1 1 1 -23 12 16 o 196.513 2.1299 191.517 102.700 102.700 396.969  11.836  378.213  11.836  -0.07  0.31   0.06  0.03   4.772095       4.259703 
1 1 1 -23 12 17 o 45.774  2.9802 38.435  276.000 276.000 15.129   3.7225  28.062   3.7225  0.22   -2.08  0.41  0.09   -14.12729      5.960419 
1 1 1 -23 12 18 o 97.997  2.0318 94.411  113.000 113.000 97.357   5.6314  95.400   5.6314  -0.03  0.08   0.06  0.07   0.9983368      4.063563 
1 1 1 -23 12 19 o 33.919  5.2059 28.719  0.0000  0.0000  11.645   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 12 20 o 15.242  6.4454 7.9042  0.0000  0.0000  0.2386   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 12 21 o 102.694 2.4153 98.085  305.300 305.300 106.186  7.0154  105.948  7.0154  0.01   -0.02  0.23  0.64   0.1161880      4.830532 
1 1 1 -23 12 22 o 119.407 2.4624 116.368 313.000 313.000 152.574  8.3040  134.725  8.3040  0.32   -0.34  0.00  0.05   7.473961       4.924717 
1 1 1 -23 12 23 o 86.900  2.7828 83.237  312.000 312.000 82.181   6.8245  70.488   6.8245  0.53   -0.58  0.02  0.21   6.727516       5.565646 
1 1 1 -23 12 24 o 72.673  4.2357 70.251  0.0000  0.0000  53.403   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 12 25 o 68.059  5.8201 65.221  0.0000  0.0000  47.390   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 12 26 o 99.164  4.9089 96.580  0.0000  0.0000  99.934   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 12 27 o 139.654 4.2204 136.117 0.0000  0.0000  197.578  11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 12 28 o 111.326 3.9439 107.826 0.0000  0.0000  125.467  8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 12 29 f 95.289  4.4073 92.876  0.0000  0.0000  92.203   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 12 30 o 39.358  7.1115 21.363  0.0000  0.0000  16.608   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 13 1  o 103.518 2.3473 99.499  92.500  92.500  108.763  6.8723  106.282  6.8723  -0.00  0.09   0.10  0.01   1.198662       4.694519 
1 1 1 -23 13 2  o 44.075  3.9074 18.718  337.300 337.300 18.803   4.8679  20.426   4.8679  0.14   -0.06  -0.11 0.12   -1.840763      7.814816 
1 1 1 -23 13 3  o 57.895  2.3067 53.357  319.200 319.200 31.307   3.7702  36.032   3.7702  0.60   -0.52  -0.09 0.59   -4.080376      4.613340 
1 1 1 -23 13 4  o 85.109  2.0456 78.838  61.600  61.600  77.647   4.9156  67.768   4.9156  0.13   0.23   0.02  -0.02  5.803658       4.091113 
1 1 1 -23 13 5  o 178.307 2.6980 173.803 184.700 184.700 329.869  13.601  309.109  13.601  -0.22  -0.02  -0.03 -0.00  5.821411       5.395993 
1 1 1 -23 13 6  o 64.766  1.6167 58.924  160.700 160.700 30.400   2.8634  55.503   2.8634  -3.30  1.15   -0.33 0.26   -19.37978      3.233466 
1 1 1 -23 13 7  o 39.745  2.5898 22.799  316.200 316.200 16.035   2.9112  15.701   2.9112  0.04   -0.04  -0.02 0.37   0.4202652      5.179530 
1 1 1 -23 13 8  o 89.091  1.8495 85.003  328.900 328.900 90.533   4.6292  69.295   4.6292  1.00   -0.61  -0.06 0.12   11.91879       3.698925 
1 1 1 -23 13 9  o 72.037  1.9232 69.167  318.100 318.100 62.375   3.8657  42.618   3.8657  1.30   -1.17  -0.02 0.23   13.71363       3.846482 
1 1 1 -23 13 10 o 63.892  1.7962 58.175  164.800 164.800 41.902   3.2452  39.945   3.2452  -0.07  0.02   -0.03 0.02   1.531261       3.592374 
1 1 1 -23 13 11 o 116.968 1.6878 113.976 189.900 189.900 137.684  5.5837  136.539  5.5837  -0.03  -0.01  -0.06 -0.02  0.4896011      3.375547 
1 1 1 -23 13 12 o 66.525  2.2320 62.254  143.100 143.100 44.622   4.1997  44.240   4.1997  -0.01  0.01   -0.01 0.04   0.2869568      4.464014 
1 1 1 -23 13 13 o 33.186  4.8175 23.829  0.0000  0.0000  11.120   3.1975  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 13 14 o 103.636 1.5956 101.042 282.200 282.200 106.568  4.6770  108.715  4.6770  0.02   -0.10  0.09  0.04   -1.036118      3.191195 
1 1 1 -23 13 15 o 108.388 1.7747 105.451 292.900 292.900 116.685  5.4405  118.928  5.4405  0.06   -0.15  0.19  0.19   -1.034721      3.549447 
1 1 1 -23 13 16 o 100.353 1.8376 97.752  301.800 301.800 92.728   5.2019  109.670  5.2019  0.58   -0.93  0.08  0.17   -8.441261      3.675132 
1 1 1 -23 13 17 o 87.921  2.0011 85.144  216.900 216.900 71.300   4.9633  84.185   4.9633  -0.77  -0.58  -0.06 -0.20  -7.327888      4.002171 
1 1 1 -23 13 18 o 32.873  5.8738 25.960  0.0000  0.0000  11.311   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 13 19 o 71.038  2.5845 66.104  323.400 323.400 62.041   5.1065  40.709   5.1065  2.18   -1.62  -0.14 0.46   15.01495       5.168983 
1 1 1 -23 13 20 o 88.174  2.3407 85.807  108.200 108.200 71.920   5.8223  84.853   5.8223  -0.47  1.44   0.46  0.34   -7.333954      4.681348 
1 1 1 -23 13 21 o 26.934  7.9050 21.752  0.0000  0.0000  7.6836   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 13 22 o 89.295  2.3468 86.045  314.100 314.100 85.569   5.9178  75.213   5.9178  0.55   -0.57  0.01  0.25   5.798828       4.693575 
1 1 1 -23 13 23 o 139.609 2.4542 136.150 172.000 172.000 202.016  9.6880  191.087  9.6880  -0.54  0.08   -0.26 0.07   3.914078       4.908320 
1 1 1 -23 13 24 o 19.814  8.4715 6.8624  0.0000  0.0000  0.2863   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 13 25 o 119.646 2.7028 116.789 130.700 130.700 158.730  9.1153  131.384  9.1153  -1.45  1.68   0.09  0.57   11.42786       5.405615 
1 1 1 -23 13 26 o 21.008  9.1514 17.775  0.0000  0.0000  -0.4295  7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 13 27 o 77.619  5.1340 75.106  0.0000  0.0000  61.516   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 13 28 o 90.320  4.9668 87.208  0.0000  0.0000  83.326   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 14 1  o 109.585 2.1916 105.875 40.000  40.000  111.149  6.7768  130.335  6.7768  0.69   0.58   -0.03 -0.16  -8.753540      4.383291 
1 1 1 -23 14 2  o 128.173 2.4170 124.879 119.500 119.500 180.779  8.7335  150.044  8.7335  -0.54  0.96   0.07  0.12   11.98937       4.833950 
1 1 1 -23 14 3  o 71.520  2.2017 61.860  85.900  85.900  46.531   4.4383  56.410   4.4383  0.07   0.97   0.30  -0.04  -6.906342      4.403474 
1 1 1 -23 14 4  o 62.351  2.2195 58.717  296.200 296.200 39.945   3.9134  38.132   3.9134  0.01   -0.03  0.00  0.01   1.454277       4.438970 
1 1 1 -23 14 5  o 117.322 1.8892 113.758 146.700 146.700 126.469  6.2519  150.140  6.2519  -1.08  0.71   -0.09 0.21   -10.08809      3.778483 
1 1 1 -23 14 6  o 51.898  2.3411 47.085  333.600 333.600 27.537   3.4361  26.582   3.4361  0.09   -0.04  -0.11 0.14   0.9195786      4.682294 
1 1 1 -23 14 7  o 242.316 2.3397 236.251 27.600  27.600  595.501  16.035  584.334  16.035  0.28   0.15   -0.17 -0.24  2.304306       4.679437 
1 1 1 -23 14 8  o 101.769 1.6911 98.293  200.100 200.100 103.704  4.8679  103.943  4.8679  -0.01  -0.00  -0.08 -0.07  -0.1172409     3.382268 
1 1 1 -23 14 9  f 99.369  1.7334 96.272  290.200 290.200 94.494   4.8679  103.609  4.8679  0.14   -0.38  0.07  0.06   -4.586609      3.466737 
1 1 1 -23 14 10 o 31.375  3.2212 22.369  148.700 148.700 13.554   2.6725  7.1109   2.6725  -0.81  0.49   -0.07 0.13   10.66616       6.442388 
1 1 1 -23 14 11 o 33.174  3.9150 29.833  3.6000  3.6000  3.0066   3.4361  22.573   3.4361  3.15   0.20   -0.29 -0.04  -28.38831      7.830061 
1 1 1 -23 14 12 o 113.221 1.6567 110.183 353.300 353.300 120.503  5.2974  136.825  5.2974  1.39   -0.16  -0.40 0.09   -7.207863      3.313432 
1 1 1 -23 14 13 o 32.685  2.9666 27.435  159.400 159.400 12.408   2.7203  9.2585   2.7203  -0.41  0.15   -0.10 0.09   4.818434       5.933275 
1 1 1 -23 14 14 o 104.015 1.8182 101.368 109.100 109.100 103.800  5.3451  113.392  5.3451  -0.09  0.25   0.03  0.02   -4.611130      3.636340 
1 1 1 -23 14 15 o 50.291  2.7288 46.085  225.400 225.400 22.908   3.8657  28.205   3.8657  -0.46  -0.47  0.00  -0.24  -5.266754      5.457669 
1 1 1 -23 14 16 o 147.951 2.2173 144.057 320.200 320.200 237.236  9.2585  203.686  9.2585  1.66   -1.39  -0.08 0.46   11.33820       4.434677 
1 1 1 -23 14 17 o 107.343 2.0734 104.537 346.600 346.600 131.957  6.2519  100.745  6.2519  2.10   -0.50  -0.24 0.12   14.53819       4.146757 
1 1 1 -23 14 18 o 50.548  3.7294 44.073  0.0000  0.0000  25.771   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 14 19 o 107.258 2.2233 104.692 97.100  97.100  106.902  6.7291  125.037  6.7291  -0.19  1.53   0.42  0.11   -8.454010      4.446575 
1 1 1 -23 14 20 o 34.844  5.1361 24.798  0.0000  0.0000  12.361   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 14 21 o 37.838  5.8649 33.204  0.0000  0.0000  14.651   4.4383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 14 22 o 34.206  6.6555 22.949  0.0000  0.0000  12.456   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 14 23 o 47.398  5.2358 43.128  0.0000  0.0000  22.955   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 14 24 o 152.575 4.0507 148.712 0.0000  0.0000  235.805  12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 14 25 o 26.048  9.6553 9.8795  0.0000  0.0000  6.1087   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 15 1  o 147.100 2.3190 143.385 346.300 346.300 228.073  9.6403  207.266  9.6403  0.59   -0.15  -0.09 0.05   7.072662       4.638089 
1 1 1 -23 15 2  o 65.507  2.5522 59.358  257.200 257.200 41.186   4.7247  45.242   4.7247  -0.03  -0.12  0.02  -0.01  -3.096287      5.104307 
1 1 1 -23 15 3  o 88.822  1.7097 85.522  72.100  72.100  79.890   4.2952  78.363   4.2952  0.04   0.12   0.19  -0.14  0.8596725      3.419467 
1 1 1 -23 15 4  o 48.089  2.1587 44.831  26.800  26.800  33.264   2.7680  14.985   2.7680  3.26   1.65   -0.27 -0.37  19.00452       4.317325 
1 1 1 -23 15 5  o 90.750  1.8680 87.286  66.900  66.900  92.107   4.7724  73.686   4.7724  0.39   0.92   0.08  -0.08  10.14956       3.736053 
1 1 1 -23 15 6  o 85.069  1.8501 82.465  189.200 189.200 66.289   4.4383  79.222   4.4383  -0.94  -0.15  -0.17 -0.06  -7.601593      3.700274 
1 1 1 -23 15 7  o 182.450 2.1932 177.830 187.200 187.200 348.243  11.311  320.944  11.311  -0.23  -0.03  -0.01 -0.00  7.481018       4.386335 
1 1 1 -23 15 8  o 53.850  2.2230 49.908  187.600 187.600 34.886   3.3407  23.910   3.3407  -1.39  -0.19  -0.24 -0.06  10.19171       4.446054 
1 1 1 -23 15 9  o 126.973 1.7548 123.853 187.700 187.700 167.082  6.2996  156.487  6.2996  -0.71  -0.10  -0.31 -0.09  4.172066       3.509638 
1 1 1 -23 15 10 o 39.778  2.4429 34.311  186.400 186.400 18.660   2.7203  13.410   2.7203  -1.12  -0.13  -0.40 -0.09  6.598698       4.885873 
1 1 1 -23 15 11 o 49.154  2.3866 43.630  196.000 196.000 30.543   3.2452  18.803   3.2452  -1.23  -0.35  -0.13 -0.08  11.94220       4.773212 
1 1 1 -23 15 12 o 58.084  2.3244 55.275  152.000 152.000 28.014   3.7702  40.470   3.7702  -0.79  0.42   -0.05 0.08   -10.72233      4.648881 
1 1 1 -23 15 13 o 92.260  1.9578 89.461  141.200 141.200 82.610   5.1065  88.480   5.1065  -0.23  0.19   -0.02 0.10   -3.181267      3.915513 
1 1 1 -23 15 14 o 68.847  2.3461 66.676  353.900 353.900 70.775   4.2474  29.159   4.2474  6.73   -0.72  -0.66 0.14   30.22289       4.692295 
1 1 1 -23 15 15 o 144.518 2.1640 140.794 350.500 350.500 225.162  8.8290  195.669  8.8290  1.49   -0.25  -0.26 0.09   10.20412       4.327983 
1 1 1 -23 15 16 o 78.163  2.3007 75.147  37.700  37.700  69.104   5.0588  54.405   5.0588  0.40   0.31   -0.01 -0.04  9.402756       4.601333 
1 1 1 -23 15 17 o 84.266  2.2854 80.810  197.800 197.800 67.577   5.4405  75.547   5.4405  -0.32  -0.10  -0.05 -0.04  -4.729057      4.570778 
1 1 1 -23 15 18 o 38.899  4.7235 34.265  0.0000  0.0000  15.367   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 15 19 o 88.721  2.4611 85.975  124.900 124.900 86.810   6.1564  72.397   6.1564  -0.17  0.24   0.01  0.02   8.122505       4.922133 
1 1 1 -23 15 20 o 36.943  5.9424 22.505  0.0000  0.0000  14.031   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 15 21 o 59.820  4.1485 53.002  0.0000  0.0000  36.270   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 15 22 o 18.192  7.4896 10.525  0.0000  0.0000  1.3363   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 16 1  o 32.395  4.7879 26.707  0.0000  0.0000  10.642   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 16 2  o 135.914 1.9135 132.192 253.100 253.100 160.544  7.3018  212.372  7.3018  -1.67  -5.51  0.88  -0.59  -19.06654      3.826980 
1 1 1 -23 16 3  o 61.190  2.0693 57.870  17.900  17.900  36.175   3.5793  39.134   3.5793  0.04   0.01   -0.00 -0.00  -2.417797      4.138649 
1 1 1 -23 16 4  o 46.656  2.2327 41.091  152.800 152.800 25.962   2.9112  18.183   2.9112  -0.07  0.04   -0.00 0.00   8.336620       4.465336 
1 1 1 -23 16 5  f 66.404  2.2174 63.054  234.100 234.100 56.792   4.0565  33.455   4.0565  -1.28  -1.77  0.06  -0.19  17.57193       4.434890 
1 1 1 -23 16 6  o 35.960  2.9573 25.956  251.000 251.000 13.506   3.0066  12.647   3.0066  -0.05  -0.15  0.22  -0.17  1.194443       5.914637 
1 1 1 -23 16 7  o 129.334 1.9572 126.047 219.000 219.000 171.186  7.1586  165.030  7.1586  -0.16  -0.13  -0.02 -0.09  2.380051       3.914322 
1 1 1 -23 16 8  o 128.450 1.9600 125.221 247.000 247.000 176.102  7.1109  155.867  7.1109  -0.29  -0.69  0.07  -0.08  7.876610       3.920011 
1 1 1 -23 16 9  o 111.652 1.9979 108.823 253.800 253.800 133.532  6.2996  117.401  6.2996  -0.05  -0.16  0.01  -0.00  7.223686       3.995888 
1 1 1 -23 16 10 o 24.659  5.4668 9.8572  0.0000  0.0000  6.4428   2.6248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 16 11 o 18.355  5.9958 10.143  0.0000  0.0000  3.3407   2.5294  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 16 12 o 30.372  4.5569 15.537  0.0000  0.0000  9.3539   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 16 13 f 112.304 1.9949 109.452 29.400  29.400  143.077  6.2996  111.531  6.2996  1.75   0.98   -0.13 -0.21  14.04476       3.989797 
1 1 1 -23 16 14 o 24.471  6.3734 2.1102  0.0000  0.0000  6.3950   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 16 15 o 20.500  5.7214 10.928  0.0000  0.0000  4.4383   2.4339  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 16 16 o 45.536  3.6157 39.961  0.0000  0.0000  20.951   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 16 17 o 32.893  5.4409 17.818  0.0000  0.0000  11.072   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 16 18 o 117.130 2.2329 114.096 208.800 208.800 156.917  7.3495  120.837  7.3495  -1.57  -0.87  -0.09 -0.15  15.40141       4.465725 
1 1 1 -23 16 19 f 35.939  5.6437 29.253  0.0000  0.0000  13.267   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 17 1  o 64.480  2.6679 60.632  14.500  14.500  54.405   4.7247  31.164   4.7247  0.57   0.15   -0.01 -0.01  18.02226       5.335759 
1 1 1 -23 17 2  o 110.326 1.8814 107.542 221.300 221.300 124.560  5.8701  120.121  5.8701  -0.08  -0.07  -0.00 -0.03  2.011467       3.762724 
1 1 1 -23 17 3  o 140.815 2.1588 137.352 245.200 245.200 209.413  8.5903  190.037  8.5903  -0.37  -0.79  0.13  -0.16  6.879929       4.317522 
1 1 1 -23 17 4  o 27.961  5.1421 11.567  0.0000  0.0000  8.2085   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 17 5  o 98.968  1.8754 96.430  80.800  80.800  98.312   5.2496  98.598   5.2496  0.00   0.02   0.22  -0.07  -0.1446609     3.750761 
1 1 1 -23 17 6  o 119.761 1.9928 116.679 119.200 119.200 131.480  6.7291  157.680  6.7291  -0.71  1.26   0.11  0.18   -10.93867      3.985523 
1 1 1 -23 17 7  o 81.745  1.8380 78.176  23.100  23.100  69.725   4.2474  64.666   4.2474  0.09   0.04   -0.01 -0.01  3.094238       3.676082 
1 1 1 -23 17 8  o 26.042  4.7582 15.515  0.0000  0.0000  7.1109   2.3862  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 17 9  o 39.992  3.2817 31.626  0.0000  0.0000  16.131   2.6248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 17 10 o 38.570  3.6502 30.507  0.0000  0.0000  15.033   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 17 11 o 70.132  2.0453 66.144  273.300 273.300 48.535   4.0565  50.492   4.0565  0.01   -0.17  0.18  0.02   -1.395020      4.090655 
1 1 1 -23 17 12 o 44.503  3.4852 38.374  0.0000  0.0000  19.996   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 17 13 o 19.651  6.3207 7.9953  0.0000  0.0000  3.9134   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 17 14 o 90.136  2.1222 87.516  337.900 337.900 89.626   5.3928  74.450   5.3928  0.99   -0.40  -0.14 0.14   8.418549       4.244481 
1 1 1 -23 18 1  o 41.223  4.4571 18.336  0.0000  0.0000  17.276   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 18 2  o 26.072  5.8230 19.066  0.0000  0.0000  7.2541   2.9589  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 18 3  o 30.545  4.6091 26.155  0.0000  0.0000  9.4971   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 18 4  o 71.426  1.7725 66.588  265.600 265.600 53.021   3.5793  49.585   3.5793  -0.02  -0.21  0.09  -0.01  2.405373       3.544961 
1 1 1 -23 18 5  o 44.997  3.6061 39.784  0.0000  0.0000  20.474   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -23 18 6  o 47.599  3.5593 41.773  0.0000  0.0000  22.908   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 0  1  o 296.787 5.6648 296.787 0.0000  0.0000  883.229  33.598  883.229  33.598  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  2  o 76.825  2.4906 75.297  0.0000  0.0000  59.226   3.8179  59.226   3.8179  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  3  o 74.697  2.6588 69.728  0.0000  0.0000  56.028   3.9611  56.028   3.9611  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  4  f 113.853 3.1912 97.109  0.0000  0.0000  130.000  7.2541  130.000  7.2541  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  5  o 20.583  8.3344 6.4808  0.0000  0.0000  5.9178   3.3407  5.9178   3.3407  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  6  o 86.943  2.9164 86.905  0.0000  0.0000  75.881   5.0588  75.881   5.0588  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  7  o 187.049 3.9203 187.048 0.0000  0.0000  350.629  14.651  350.629  14.651  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  8  o 473.505 7.9371 473.505 0.0000  0.0000  2251.72  75.118  2251.72  75.118  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  9  o 325.936 5.6924 325.936 0.0000  0.0000  1065.20  37.082  1065.20  37.082  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  10 o 58.393  3.5831 56.197  0.0000  0.0000  34.505   4.1520  34.505   4.1520  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  11 o 8.8628  5.6805 0.0281  0.0000  0.0000  0.2386   2.1953  0.2386   2.1953  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  12 o 125.762 2.9065 122.803 0.0000  0.0000  158.492  7.3018  158.492  7.3018  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  13 o 132.567 2.7747 132.566 0.0000  0.0000  176.054  7.3495  176.054  7.3495  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  14 o 168.543 3.0887 168.543 0.0000  0.0000  284.531  10.404  284.531  10.404  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  15 o 52.895  3.4125 51.967  0.0000  0.0000  28.348   3.5793  28.348   3.5793  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  16 o 241.003 3.9331 241.003 0.0000  0.0000  581.900  18.946  581.900  18.946  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  17 o 196.596 4.0091 196.596 0.0000  0.0000  387.424  15.749  387.424  15.749  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  18 o 18.786  10.250 12.536  0.0000  0.0000  5.0588   5.3928  5.0588   5.3928  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  19 o 58.446  4.5874 34.348  0.0000  0.0000  34.839   5.2974  34.839   5.2974  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  20 o 25.973  10.766 4.7276  0.0000  0.0000  9.5448   5.5360  9.5448   5.5360  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  21 o 75.836  4.0840 75.416  0.0000  0.0000  58.080   6.1564  58.080   6.1564  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  22 o 93.156  3.3652 79.091  0.0000  0.0000  87.192   6.2519  87.192   6.2519  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  23 o 104.481 3.0662 104.365 0.0000  0.0000  109.527  6.3950  109.527  6.3950  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  24 o 47.610  5.3809 46.269  0.0000  0.0000  23.576   5.0110  23.576   5.0110  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  25 f 251.022 4.5377 251.022 0.0000  0.0000  631.915  22.764  631.915  22.764  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  26 o 202.758 4.2409 202.758 0.0000  0.0000  412.336  17.181  412.336  17.181  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  27 o 56.086  4.7896 55.358  0.0000  0.0000  32.214   5.2974  32.214   5.2974  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  28 o 66.794  6.2091 60.166  0.0000  0.0000  45.958   8.1608  45.958   8.1608  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  29 o 198.761 4.4951 198.761 0.0000  0.0000  396.730  17.849  396.730  17.849  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  30 o 190.441 4.5793 190.441 0.0000  0.0000  364.421  17.419  364.421  17.419  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  31 o 67.517  7.1395 67.512  0.0000  0.0000  47.485   9.4494  47.485   9.4494  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  32 o 200.194 5.9355 200.194 0.0000  0.0000  404.557  23.719  404.557  23.719  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  33 o 28.767  14.966 5.3043  0.0000  0.0000  12.790   11.072  12.790   11.072  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -22 0  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 0  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 0  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 0  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 0  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 0  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 0  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 1  1  o 127.821 1.5898 107.648 337.000 337.000 179.872  5.7269  147.849  5.7269  3.07   -1.30  -0.49 0.51   12.52640       3.179545 
1 1 1 -22 1  2  o 72.115  1.5308 64.803  180.500 180.500 45.386   3.1021  59.130   3.1021  -2.85  -0.02  -0.88 -0.01  -9.529594      3.061655 
1 1 1 -22 1  3  o 267.116 2.6533 260.601 307.100 307.100 702.546  20.044  726.695  20.044  0.51   -0.68  0.14  0.50   -4.520172      5.306617 
1 1 1 -22 1  4  o 202.809 2.1168 197.536 68.100  68.100  439.777  12.122  384.561  12.122  1.06   2.63   0.38  -0.36  13.61302       4.233542 
1 1 1 -22 1  5  o 166.721 1.8044 159.973 140.200 140.200 318.129  8.4472  240.863  8.4472  -9.55  7.97   -0.56 3.05   23.17200       3.608721 
1 1 1 -22 1  6  o 123.686 1.6272 118.725 121.600 121.600 165.507  5.6792  141.120  5.6792  -1.38  2.24   0.33  0.65   9.858437       3.254500 
1 1 1 -22 1  7  o 96.596  1.5755 83.242  284.900 284.900 86.428   4.2952  100.555  4.2952  0.38   -1.43  0.36  0.20   -7.312103      3.150950 
1 1 1 -22 1  8  o 128.889 1.5459 120.126 290.400 290.400 173.763  5.6314  158.826  5.6314  0.06   -0.17  0.01  0.01   5.794769       3.091849 
1 1 1 -22 1  9  o 257.331 2.2230 251.513 151.500 151.500 651.625  16.178  674.294  16.178  -1.27  0.69   -0.73 1.12   -4.404633      4.446090 
1 1 1 -22 1  10 o 308.686 2.5429 300.464 113.300 113.300 921.266  22.192  987.793  22.192  -1.05  2.44   0.59  0.62   -10.77591      5.085781 
1 1 1 -22 1  11 o 99.561  1.3037 94.215  105.700 105.700 82.181   3.6270  117.735  3.6270  -2.18  7.78   1.75  1.07   -17.85565      2.607315 
1 1 1 -22 1  12 o 43.693  1.7491 39.277  86.800  86.800  14.174   2.0999  24.769   2.0999  0.17   3.01   0.70  -0.08  -12.12407      3.498199 
1 1 1 -22 1  13 o 273.706 2.2303 266.570 230.500 230.500 808.494  17.228  693.860  17.228  -3.11  -3.77  0.14  -0.71  20.94092       4.460654 
1 1 1 -22 1  14 o 111.763 1.3916 106.414 319.100 319.100 116.208  4.3906  134.057  4.3906  1.06   -0.92  -0.05 0.32   -7.985115      2.783198 
1 1 1 -22 1  15 o 203.494 1.8001 198.096 94.700  94.700  428.610  10.356  400.548  10.356  -0.10  1.21   0.36  0.06   6.895004       3.600127 
1 1 1 -22 1  16 o 322.115 2.6994 313.727 108.700 108.700 1127.39  24.530  955.436  24.530  -2.57  7.62   1.13  0.86   26.69080       5.398759 
1 1 1 -22 1  17 o 100.126 1.4936 94.117  60.900  60.900  114.633  4.1997  86.953   4.1997  2.71   4.86   0.90  -1.45  13.82259       2.987209 
1 1 1 -22 1  18 o 130.196 1.7509 126.402 298.600 298.600 161.975  6.4428  177.534  6.4428  0.85   -1.55  0.54  0.84   -5.974861      3.501878 
1 1 1 -22 1  19 o 106.091 1.7024 99.623  237.400 237.400 109.145  5.1065  116.208  5.1065  -0.20  -0.31  0.06  -0.13  -3.328819      3.404770 
1 1 1 -22 1  20 o 110.920 1.8103 106.628 284.400 284.400 124.083  5.6792  122.221  5.6792  0.03   -0.10  0.16  0.09   0.8389969      3.620504 
1 1 1 -22 1  21 o 195.974 1.8821 191.036 248.900 248.900 417.967  10.404  352.347  10.404  -1.13  -2.93  0.31  -0.28  16.74216       3.764169 
1 1 1 -22 1  22 o 26.015  4.8549 16.151  315.500 315.500 10.452   3.8657  3.4361   3.8657  1.28   -1.25  -0.02 0.80   11.33891       9.709825 
1 1 1 -22 1  23 o 169.755 1.7594 165.374 253.400 253.400 292.071  8.4472  284.865  8.4472  -0.11  -0.38  0.34  -0.22  2.122559       3.518832 
1 1 1 -22 1  24 o 106.129 1.6855 102.844 321.500 321.500 115.015  5.0588  110.481  5.0588  0.41   -0.33  -0.18 0.78   2.135986       3.371017 
1 1 1 -22 1  25 o 112.940 2.0802 107.841 171.500 171.500 136.491  6.6336  119.310  6.6336  -0.68  0.10   -0.11 0.03   7.606064       4.160316 
1 1 1 -22 1  26 o 247.536 2.2904 241.422 343.500 343.500 608.673  16.035  619.268  16.035  0.34   -0.10  -0.36 0.23   -2.140015      4.580732 
1 1 1 -22 1  27 o 167.298 2.0288 162.989 134.700 134.700 293.408  9.5925  267.637  9.5925  -0.94  0.95   0.00  0.43   7.702133       4.057645 
1 1 1 -22 1  28 o 52.037  4.4429 48.676  329.300 329.300 12.408   5.3928  48.869   5.3928  3.88   -2.31  -0.23 0.43   -35.49039      8.885734 
1 1 1 -22 1  29 o 67.275  2.5615 58.691  68.200  68.200  48.106   4.8679  42.808   4.8679  0.13   0.32   0.09  -0.09  3.937126       5.123059 
1 1 1 -22 1  30 o 30.848  6.8337 22.518  0.0000  0.0000  10.022   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 1  31 o 47.454  6.5873 42.498  0.0000  0.0000  22.860   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 1  32 o 120.795 3.1572 117.863 355.300 355.300 149.424  10.786  144.699  10.786  0.28   -0.02  -0.40 0.07   1.955666       6.314316 
1 1 1 -22 1  33 o 45.240  9.3380 21.504  0.0000  0.0000  21.953   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 1  34 o 57.139  16.548 51.888  0.0000  0.0000  38.179   19.996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 1  35 o 45.431  18.043 38.951  0.0000  0.0000  18.183   24.435  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 1  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 1  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 1  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 1  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 1  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 2  1  o 284.075 2.7501 276.758 47.600  47.600  801.144  22.096  815.509  22.096  0.21   0.23   0.02  -0.23  -2.528381      5.500256 
1 1 1 -22 2  2  o 283.559 2.7953 275.708 269.900 269.900 727.076  22.335  887.763  22.335  -0.02  -8.82  1.48  -0.01  -28.33389      5.590506 
1 1 1 -22 2  3  o 253.789 2.5141 246.844 338.600 338.600 624.804  18.040  665.465  18.040  1.99   -0.78  -0.72 0.67   -8.010788      5.028108 
1 1 1 -22 2  4  o 161.212 1.8411 155.987 94.800  94.800  291.451  8.3517  230.507  8.3517  -0.40  4.73   0.68  0.11   18.90166       3.682155 
1 1 1 -22 2  5  f 216.190 2.2165 210.241 334.400 334.400 466.598  13.554  469.175  13.554  0.09   -0.04  -0.22 0.27   -0.5960236     4.433096 
1 1 1 -22 2  6  o 132.737 1.9242 126.482 118.600 118.600 162.262  7.2063  190.992  7.2063  -1.62  2.97   0.59  0.92   -10.82213      3.848492 
1 1 1 -22 2  7  o 151.395 1.6396 146.301 300.800 300.800 239.861  7.0154  219.053  7.0154  0.87   -1.46  0.30  0.55   6.871979       3.279172 
1 1 1 -22 2  8  o 140.561 1.6686 133.284 298.100 298.100 198.914  6.6336  196.480  6.6336  0.17   -0.33  1.05  1.56   0.8657990      3.337170 
1 1 1 -22 2  9  o 216.342 1.9813 211.210 129.600 129.600 459.965  12.122  477.002  12.122  -0.58  0.70   0.11  0.60   -3.937637      3.962508 
1 1 1 -22 2  10 o 56.842  1.6662 48.133  315.100 315.100 29.828   2.6725  34.934   2.6725  0.25   -0.25  -0.00 0.07   -4.491817      3.332413 
1 1 1 -22 2  11 o 467.319 3.8128 455.492 104.800 104.800 2197.46  50.397  2185.19  50.397  -0.01  0.05   0.03  0.02   1.312256       7.625613 
1 1 1 -22 2  12 o 278.428 2.2374 271.143 324.100 324.100 747.216  17.610  805.678  17.610  2.27   -1.64  -0.30 0.90   -10.49863      4.474741 
1 1 1 -22 2  13 o 103.000 1.4134 95.188  110.700 110.700 116.304  4.1043  96.450   4.1043  -0.84  2.22   0.47  0.42   9.637466       2.826893 
1 1 1 -22 2  14 o 116.551 1.4043 111.847 8.3000  8.3000  134.391  4.6292  137.445  4.6292  0.26   0.04   -0.38 -0.11  -1.310295      2.808652 
1 1 1 -22 2  15 o 84.878  1.8146 77.047  264.100 264.100 65.716   4.3429  78.792   4.3429  -0.18  -1.72  0.57  -0.12  -7.703094      3.629214 
1 1 1 -22 2  16 o 171.368 1.8118 166.743 323.500 323.500 298.514  8.7812  289.399  8.7812  0.12   -0.09  -0.01 0.04   2.659561       3.623680 
1 1 1 -22 2  17 f 163.542 1.7140 159.365 225.500 225.500 255.801  7.9222  279.854  7.9222  -0.91  -0.93  0.01  -0.35  -7.353760      3.427918 
1 1 1 -22 2  18 o 79.518  1.6983 39.873  208.900 208.900 61.039   3.8179  65.573   3.8179  -0.56  -0.31  -0.30 -0.48  -2.850777      3.396682 
1 1 1 -22 2  19 o 235.033 2.1980 229.186 297.900 297.900 574.503  14.604  532.267  14.604  0.84   -1.58  0.29  0.43   8.985092       4.395958 
1 1 1 -22 2  20 o 114.658 1.6924 110.852 2.3000  2.3000  132.387  5.4883  130.764  5.4883  0.11   0.00   -0.25 -0.02  0.7075882      3.384729 
1 1 1 -22 2  21 o 63.685  1.9892 59.831  84.400  84.400  33.025   3.5316  48.965   3.5316  0.47   4.73   1.74  -0.35  -12.51461      3.978476 
1 1 1 -22 2  22 o 58.958  2.5456 48.739  64.100  64.100  29.207   4.1997  40.947   4.1997  0.54   1.10   0.14  -0.18  -9.956352      5.091113 
1 1 1 -22 2  23 o 132.525 1.7106 128.848 23.900  23.900  161.307  6.3950  190.896  6.3950  2.43   1.08   -0.43 -0.47  -11.16356      3.421268 
1 1 1 -22 2  24 f 144.515 1.8012 139.721 185.800 185.800 223.540  7.3495  195.096  7.3495  -1.94  -0.20  -0.52 -0.11  9.841034       3.602344 
1 1 1 -22 2  25 o 127.359 1.9612 124.177 298.300 298.300 158.587  7.0632  166.318  7.0632  0.42   -0.79  0.67  1.02   -3.035240      3.922350 
1 1 1 -22 2  26 o 122.228 1.9051 118.064 308.600 308.600 147.706  6.5859  151.524  6.5859  0.13   -0.16  0.05  0.23   -1.561806      3.810295 
1 1 1 -22 2  27 o 243.296 2.3698 236.995 241.900 241.900 550.211  16.274  638.166  16.274  -1.61  -3.02  0.32  -0.48  -18.07584      4.739599 
1 1 1 -22 2  28 o 62.852  2.7597 56.867  16.500  16.500  48.679   4.8201  31.546   4.8201  1.64   0.48   -0.24 -0.15  13.62952       5.519456 
1 1 1 -22 2  29 o 53.008  3.1141 47.456  343.200 343.200 40.709   4.3906  18.040   4.3906  3.80   -1.15  -0.57 0.38   21.38244       6.228173 
1 1 1 -22 2  30 o 73.828  2.8143 69.703  353.400 353.400 57.794   5.8701  51.828   5.8701  0.55   -0.06  -0.33 0.08   4.040146       5.628536 
1 1 1 -22 2  31 o 90.820  3.4060 86.393  314.700 314.700 99.075   8.6381  68.627   8.6381  0.99   -1.00  0.00  0.15   16.76286       6.812039 
1 1 1 -22 2  32 o 77.704  3.6976 72.394  26.100  26.100  48.058   7.9699  75.547   7.9699  0.43   0.21   -0.01 -0.01  -17.68837      7.395280 
1 1 1 -22 2  33 o 65.734  7.0424 59.048  0.0000  0.0000  44.145   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 2  34 o 30.822  10.320 23.536  0.0000  0.0000  9.5925   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 2  35 o 44.907  16.307 39.678  0.0000  0.0000  21.142   18.946  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 2  36 o 63.412  15.315 56.957  0.0000  0.0000  47.533   19.233  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 2  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 2  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 2  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 2  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 3  1  o 221.081 2.2670 214.926 219.300 219.300 480.247  14.174  498.478  14.174  -0.17  -0.14  -0.01 -0.04  -4.123047      4.534036 
1 1 1 -22 3  2  o 208.813 2.2224 203.506 2.6000  2.6000  443.786  13.124  429.278  13.124  0.17   0.01   -0.03 -0.00  3.473953       4.444710 
1 1 1 -22 3  3  o 133.255 1.7114 127.274 162.700 162.700 187.651  6.4428  167.989  6.4428  -0.98  0.31   -0.17 0.12   7.377701       3.422720 
1 1 1 -22 3  4  o 248.674 2.3955 242.494 121.200 121.200 607.671  16.847  630.769  16.847  -0.35  0.58   0.13  0.25   -4.644318      4.790980 
1 1 1 -22 3  5  o 159.511 1.7456 154.363 7.5000  7.5000  249.788  7.8745  259.476  7.8745  0.45   0.06   -0.23 -0.06  -3.036774      3.491194 
1 1 1 -22 3  6  o 114.959 1.4876 109.341 91.200  91.200  119.740  4.8201  145.320  4.8201  -0.05  2.23   0.39  0.02   -11.12572      2.975265 
1 1 1 -22 3  7  o 294.177 2.8686 286.636 15.000  15.000  889.720  23.862  844.525  23.862  0.70   0.19   -0.12 -0.07  7.681549       5.737127 
1 1 1 -22 3  8  o 189.988 1.7852 185.180 249.500 249.500 365.137  9.5925  357.310  9.5925  -0.02  -0.04  0.00  -0.00  2.059784       3.570352 
1 1 1 -22 3  9  o 364.616 3.1099 355.511 24.400  24.400  1347.25  32.071  1317.61  32.071  0.45   0.20   -0.18 -0.20  4.064087       6.219807 
1 1 1 -22 3  10 o 315.603 2.6785 307.652 118.400 118.400 1000.77  23.910  994.713  23.910  -0.03  0.06   0.04  0.06   0.9602051      5.356993 
1 1 1 -22 3  11 o 242.738 2.1840 236.478 185.100 185.100 614.209  14.985  566.103  14.985  -1.40  -0.12  -0.26 -0.05  9.908997       4.368026 
1 1 1 -22 3  12 o 88.866  2.1130 83.015  112.500 112.500 85.760   5.2974  72.636   5.2974  -0.26  0.62   0.08  0.08   7.384239       4.226063 
1 1 1 -22 3  13 o 182.040 1.6684 177.963 17.200  17.200  329.869  8.5903  333.400  8.5903  0.25   0.08   -0.65 -0.45  -0.9700012     3.336824 
1 1 1 -22 3  14 o 105.372 1.5076 100.649 48.000  48.000  132.100  4.4383  91.917   4.4383  2.90   3.22   0.06  -0.55  19.06750       3.015226 
1 1 1 -22 3  15 o 67.835  1.6915 57.583  171.500 171.500 45.576   3.2452  46.531   3.2452  -0.10  0.02   -0.23 0.07   -0.7035217     3.382935 
1 1 1 -22 3  16 o 256.444 2.1822 249.671 217.800 217.800 611.250  15.797  707.605  15.797  -3.09  -2.39  -0.14 -0.55  -18.78674      4.364484 
1 1 1 -22 3  17 o 231.786 2.0976 226.106 350.300 350.300 558.181  13.745  518.093  13.745  2.34   -0.40  -0.90 0.32   8.647675       4.195225 
1 1 1 -22 3  18 o 193.393 1.9037 188.487 216.200 216.200 393.151  10.404  356.117  10.404  -1.06  -0.77  -0.07 -0.21  9.574783       3.807482 
1 1 1 -22 3  19 o 222.885 2.1357 217.067 245.800 245.800 513.941  13.458  481.202  13.458  -0.49  -1.08  0.22  -0.25  7.344330       4.271385 
1 1 1 -22 3  20 o 100.971 1.5085 97.511  222.000 222.000 111.388  4.2952  93.062   4.2952  -2.90  -2.61  -0.20 -1.94  9.074913       3.017066 
1 1 1 -22 3  21 o 167.198 1.7767 163.098 13.200  13.200  271.550  8.3994  288.206  8.3994  1.60   0.38   -1.12 -0.56  -4.980820      3.553434 
1 1 1 -22 3  22 o 85.016  1.9190 80.418  82.500  82.500  62.709   4.5815  82.706   4.5815  0.19   1.42   0.17  -0.05  -11.76042      3.838080 
1 1 1 -22 3  23 o 33.019  4.1842 6.6513  109.100 109.100 17.944   3.6748  5.7269   3.6748  -0.52  1.50   0.16  0.13   18.55617       8.368385 
1 1 1 -22 3  24 o 30.638  4.5825 21.140  23.400  23.400  15.606   4.0565  4.3429   4.0565  1.65   0.71   -0.23 -0.24  17.54350       9.165007 
1 1 1 -22 3  25 o 112.886 1.9050 109.181 49.800  49.800  150.808  6.0132  106.329  6.0132  3.83   4.53   0.21  -1.25  19.70080       3.809958 
1 1 1 -22 3  26 o 99.602  2.0530 93.701  223.100 223.100 93.110   5.7746  105.852  5.7746  -0.70  -0.66  -0.02 -0.33  -6.396606      4.105917 
1 1 1 -22 3  27 f 150.802 1.9153 147.007 20.800  20.800  240.004  8.1608  215.904  8.1608  1.42   0.54   -0.38 -0.33  7.990814       3.830611 
1 1 1 -22 3  28 o 183.732 2.0851 179.085 359.500 359.500 330.251  10.833  346.525  10.833  0.25   -0.00  -0.05 0.00   -4.428711      4.170224 
1 1 1 -22 3  29 o 68.602  2.7795 63.219  89.500  89.500  46.626   5.3928  47.915   5.3928  0.00   0.08   0.13  -0.00  -0.9391556     5.558999 
1 1 1 -22 3  30 o 70.688  3.5655 65.465  36.700  36.700  46.388   7.1109  54.549   7.1109  0.30   0.23   -0.03 -0.10  -5.772392      7.130950 
1 1 1 -22 3  31 o 66.523  3.3410 62.993  46.600  46.600  34.791   6.1564  55.646   6.1564  1.69   1.79   0.03  -0.53  -15.67529      6.681952 
1 1 1 -22 3  32 o 54.196  6.0760 46.655  0.0000  0.0000  29.828   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 3  33 o 37.814  12.240 32.034  0.0000  0.0000  15.081   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 3  34 o 42.508  12.103 35.474  0.0000  0.0000  19.949   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 3  35 o 58.921  19.156 53.797  0.0000  0.0000  43.095   25.819  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 3  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 3  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 3  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 3  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 3  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 4  1  o 145.921 1.6657 138.771 41.900  41.900  206.454  6.8723  219.769  6.8723  0.95   0.85   -0.09 -0.80  -4.562408      3.331395 
1 1 1 -22 4  2  o 191.527 2.0884 186.548 77.200  77.200  376.400  11.311  358.074  11.311  0.16   0.68   0.23  -0.11  4.784180       4.176784 
1 1 1 -22 4  3  o 66.206  1.5802 28.207  146.000 146.000 44.479   2.9589  43.238   2.9589  -0.24  0.16   -0.35 0.87   0.9370956      3.160465 
1 1 1 -22 4  4  o 128.682 1.5347 120.677 26.600  26.600  171.091  5.5837  160.353  5.5837  0.47   0.23   -0.09 -0.12  4.172264       3.069448 
1 1 1 -22 4  5  o 139.780 1.5943 135.103 98.400  98.400  203.400  6.2996  187.747  6.2996  -0.19  1.32   0.55  0.17   5.599350       3.188699 
1 1 1 -22 4  6  o 63.214  1.6643 51.169  306.400 306.400 45.052   2.9589  35.220   2.9589  1.60   -2.17  0.39  1.27   7.776112       3.328646 
1 1 1 -22 4  7  o 215.631 2.0824 210.333 352.200 352.200 481.631  12.695  449.513  12.695  1.03   -0.14  -0.24 0.07   7.447510       4.164729 
1 1 1 -22 4  8  o 84.726  1.3399 78.893  292.600 292.600 79.604   3.1975  64.428   3.1975  0.85   -2.04  0.43  0.44   8.956093       2.679795 
1 1 1 -22 4  9  o 170.716 1.8396 165.395 315.600 315.600 304.098  8.8767  279.520  8.8767  0.65   -0.64  -0.00 0.19   7.198486       3.679183 
1 1 1 -22 4  10 o 111.635 1.4921 102.662 309.500 309.500 107.904  4.6770  142.695  4.6770  2.88   -3.49  0.17  0.87   -15.58246      2.984180 
1 1 1 -22 4  11 o 175.507 1.7981 171.065 238.300 238.300 301.998  8.9244  314.645  8.9244  -0.05  -0.08  0.00  -0.01  -3.602966      3.596159 
1 1 1 -22 4  12 o 129.748 1.6287 125.158 305.700 305.700 156.630  5.9655  180.731  5.9655  1.85   -2.57  0.41  1.21   -9.287498      3.257369 
1 1 1 -22 4  13 o 79.062  1.6104 72.559  207.300 207.300 54.835   3.5793  70.775   3.5793  -1.02  -0.53  -0.08 -0.12  -10.08064      3.220826 
1 1 1 -22 4  14 o 236.404 2.0770 230.434 68.300  68.300  558.849  13.888  560.233  13.888  0.01   0.02   0.05  -0.05  -0.2927094     4.153941 
1 1 1 -22 4  15 o 155.289 1.6111 151.303 171.200 171.200 224.733  7.0632  258.521  7.0632  -0.88  0.14   -0.07 0.02   -10.87926      3.222122 
1 1 1 -22 4  16 o 236.588 2.1683 230.159 86.500  86.500  550.545  14.508  570.589  14.508  0.05   0.87   0.55  -0.07  -4.236099      4.336666 
1 1 1 -22 4  17 o 234.478 2.1375 228.664 33.200  33.200  539.378  14.174  561.808  14.174  0.54   0.35   -0.09 -0.21  -4.783035      4.275088 
1 1 1 -22 4  18 o 381.395 3.1500 371.752 236.000 236.000 1470.47  33.980  1447.23  33.980  -0.08  -0.12  0.02  -0.04  3.046936       6.299971 
1 1 1 -22 4  19 o 312.913 2.5829 305.134 46.400  46.400  972.760  22.860  989.416  22.860  0.32   0.34   0.02  -0.46  -2.661377      5.165897 
1 1 1 -22 4  20 o 179.107 1.9698 174.483 38.700  38.700  332.255  9.9743  310.254  9.9743  0.68   0.54   -0.05 -0.24  6.141815       3.939563 
1 1 1 -22 4  21 o 44.163  2.9438 29.768  122.300 122.300 18.756   3.6748  20.378   3.6748  -0.06  0.10   0.03  0.07   -1.837063      5.887530 
1 1 1 -22 4  22 o 86.829  1.9120 81.929  31.900  31.900  90.867   4.6292  61.516   4.6292  3.97   2.47   -0.41 -0.82  16.90117       3.823921 
1 1 1 -22 4  23 o 47.046  3.3366 31.063  60.200  60.200  26.201   4.3906  18.565   4.3906  0.56   0.98   0.21  -0.36  8.115311       6.673291 
1 1 1 -22 4  24 o 253.004 2.2278 246.687 244.500 244.500 629.337  15.940  653.295  15.940  -0.26  -0.55  0.16  -0.19  -4.734619      4.455523 
1 1 1 -22 4  25 o 11.401  5.5160 1.9897  0.0000  0.0000  -6.3473  3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 4  26 o 113.403 2.0394 110.541 6.2000  6.2000  124.226  6.5382  133.532  6.5382  0.56   0.06   -0.26 -0.06  -4.103157      4.078798 
1 1 1 -22 4  27 o 150.959 1.9711 147.007 43.500  43.500  212.086  8.3994  245.159  8.3994  0.90   0.85   -0.01 -0.18  -10.95427      3.942169 
1 1 1 -22 4  28 o 67.664  2.8157 64.000  232.500 232.500 58.844   5.2496  34.695   5.2496  -2.14  -2.79  0.18  -0.68  17.84427       5.631399 
1 1 1 -22 4  29 o 78.152  2.9465 74.165  265.200 265.200 67.434   6.4905  55.646   6.4905  -0.16  -1.90  1.19  -0.20  7.541656       5.893061 
1 1 1 -22 4  30 o 63.523  3.5030 59.561  249.700 249.700 54.453   6.0610  28.921   6.0610  -0.70  -1.89  0.17  -0.15  20.09702       7.005983 
1 1 1 -22 4  31 o 62.585  5.0328 59.688  0.0000  0.0000  39.563   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 4  32 o 66.851  5.5684 63.241  0.0000  0.0000  45.290   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 4  33 o 73.490  6.3316 68.735  0.0000  0.0000  55.074   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 4  34 o 121.234 5.8261 118.163 0.0000  0.0000  149.520  14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 4  35 o 57.010  18.162 53.610  0.0000  0.0000  40.088   23.289  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 4  36 o 81.026  12.958 76.977  0.0000  0.0000  72.970   20.999  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 4  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 4  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 4  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 5  1  o 100.664 1.4929 92.517  234.300 234.300 96.832   4.2474  106.043  4.2474  -0.42  -0.59  0.08  -0.25  -4.574997      2.985895 
1 1 1 -22 5  2  o 68.802  1.6222 58.384  41.900  41.900  51.112   3.1498  43.763   3.1498  1.16   1.04   -0.10 -0.92  5.341042       3.244486 
1 1 1 -22 5  3  o 113.941 1.7607 106.284 29.500  29.500  148.995  5.6314  112.152  5.6314  2.01   1.14   -0.12 -0.20  16.16751       3.521315 
1 1 1 -22 5  4  o 129.074 1.6055 123.130 338.800 338.800 189.608  5.8223  145.272  5.8223  4.63   -1.80  -0.67 0.62   17.17447       3.210908 
1 1 1 -22 5  5  o 260.525 2.5323 254.033 309.600 309.600 680.832  18.660  678.732  18.660  0.03   -0.04  0.04  0.20   0.4029846      5.064658 
1 1 1 -22 5  6  o 192.094 1.9589 187.578 93.000  93.000  364.994  10.642  373.727  10.642  -0.02  0.47   0.53  0.06   -2.273224      3.917753 
1 1 1 -22 5  7  o 308.757 2.7161 301.008 357.900 357.900 964.599  23.719  945.605  23.719  0.33   -0.01  -0.18 0.01   3.075897       5.432231 
1 1 1 -22 5  8  o 234.757 2.2212 228.838 177.400 177.400 561.999  14.747  541.716  14.747  -0.63  0.03   -0.28 0.03   4.319962       4.442405 
1 1 1 -22 5  9  o 177.331 1.8775 172.560 261.000 261.000 294.410  9.4016  335.787  9.4016  -0.37  -2.32  0.46  -0.15  -11.66650      3.754985 
1 1 1 -22 5  10 o 85.056  1.3740 72.254  322.800 322.800 65.287   3.2930  79.842   3.2930  1.73   -1.31  -0.18 0.63   -8.556648      2.748000 
1 1 1 -22 5  11 o 292.368 2.6375 284.953 161.800 161.800 861.897  21.810  850.920  21.810  -0.41  0.13   -0.64 0.47   1.877167       5.274915 
1 1 1 -22 5  12 o 47.843  2.4809 32.134  203.600 203.600 25.628   3.3407  20.378   3.3407  -0.16  -0.07  -0.01 -0.01  5.486340       4.961877 
1 1 1 -22 5  13 o 138.617 1.7175 134.351 205.100 205.100 200.727  6.7291  184.072  6.7291  -2.00  -0.94  -0.98 -1.18  6.007813       3.435036 
1 1 1 -22 5  14 o 83.458  2.0117 76.078  332.600 332.600 84.472   4.6770  56.410   4.6770  3.12   -1.62  -0.31 0.44   16.81186       4.023459 
1 1 1 -22 5  15 o 72.014  1.9450 47.274  111.400 111.400 50.826   3.9611  53.021   3.9611  -0.10  0.25   0.27  0.25   -1.524223      3.890076 
1 1 1 -22 5  16 o 97.235  1.4264 92.864  358.000 358.000 102.368  3.9134  87.144   3.9134  2.17   -0.08  -0.80 0.06   7.828415       2.852782 
1 1 1 -22 5  17 o 91.061  1.7651 85.969  173.700 173.700 68.102   4.4861  99.362   4.4861  -5.50  0.61   -1.16 0.26   -17.16383      3.530292 
1 1 1 -22 5  18 o 104.717 1.5641 99.753  260.400 260.400 104.897  4.6292  114.681  4.6292  -0.05  -0.32  0.05  -0.02  -4.671379      3.128256 
1 1 1 -22 5  19 o 276.894 2.3904 269.818 216.500 216.500 735.285  18.708  801.430  18.708  -1.09  -0.81  -0.05 -0.17  -11.94424      4.780778 
1 1 1 -22 5  20 o 201.809 1.9816 196.901 331.100 331.100 402.696  11.311  412.909  11.311  0.40   -0.22  -0.21 0.34   -2.530334      3.963289 
1 1 1 -22 5  21 o 117.816 1.7546 112.912 127.200 127.200 154.053  5.8223  124.608  5.8223  -1.85  2.43   0.18  0.66   12.49647       3.509217 
1 1 1 -22 5  22 o 172.644 1.9871 168.163 311.100 311.100 279.615  9.6880  317.938  9.6880  0.84   -0.96  0.03  0.19   -11.09869      3.974115 
1 1 1 -22 5  23 o 55.864  3.2922 38.765  128.400 128.400 31.450   5.2019  31.212   5.2019  -0.01  0.02   0.06  0.25   0.2135696      6.584405 
1 1 1 -22 5  24 o 31.327  7.2904 11.639  0.0000  0.0000  10.308   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 5  25 o 215.264 2.1089 209.798 94.800  94.800  454.333  12.838  474.330  12.838  -0.04  0.45   0.14  0.02   -4.644623      4.217727 
1 1 1 -22 5  26 o 62.458  2.4257 55.134  68.900  68.900  33.359   4.2474  45.338   4.2474  0.75   1.95   0.57  -0.51  -9.589478      4.851422 
1 1 1 -22 5  27 o 138.214 2.0531 134.246 287.100 287.100 218.481  7.9699  166.223  7.9699  1.36   -4.39  0.71  0.48   18.90475       4.106177 
1 1 1 -22 5  28 o 171.173 2.1638 166.758 258.900 258.900 317.508  10.452  271.025  10.452  -0.34  -1.75  0.24  -0.10  13.57785       4.327691 
1 1 1 -22 5  29 o 137.221 2.0310 133.808 159.600 159.600 178.918  7.8745  199.009  7.8745  -0.61  0.23   -0.09 0.07   -7.320969      4.062084 
1 1 1 -22 5  30 o 57.684  5.7500 52.560  0.0000  0.0000  33.693   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 5  31 o 109.943 2.6652 107.137 267.400 267.400 103.036  8.2085  141.693  8.2085  -0.14  -3.10  0.54  -0.05  -17.58025      5.330303 
1 1 1 -22 5  32 o 201.372 4.5148 196.271 0.0000  0.0000  409.329  18.183  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 5  33 o 134.548 6.0654 131.141 0.0000  0.0000  184.310  16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 5  34 o 157.469 6.0917 153.482 0.0000  0.0000  253.367  19.185  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 5  35 o 29.196  13.984 24.666  0.0000  0.0000  -24.4347 23.194  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 5  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 5  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 5  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 5  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 6  1  o 123.746 1.9536 118.524 0.7000  0.7000  164.505  6.8245  142.456  6.8245  2.12   0.02   -0.69 -0.02  8.908783       3.907254 
1 1 1 -22 6  2  o 196.214 2.1199 190.633 9.4000  9.4000  414.961  11.740  357.024  11.740  3.61   0.60   -0.75 -0.26  14.76375       4.239849 
1 1 1 -22 6  3  o 38.246  2.1630 16.355  57.400  57.400  15.224   2.3385  14.079   2.3385  0.09   0.14   0.07  -0.15  1.497368       4.325926 
1 1 1 -22 6  4  o 58.081  1.6634 31.708  94.300  94.300  30.162   2.7203  37.559   2.7203  -0.07  0.97   0.26  0.04   -6.367996      3.326745 
1 1 1 -22 6  5  o 96.061  1.5635 87.276  302.900 302.900 90.533   4.2474  94.160   4.2474  0.20   -0.31  0.17  0.38   -1.887878      3.127006 
1 1 1 -22 6  6  o 87.195  1.5863 81.500  238.100 238.100 96.689   3.8179  57.937   3.8179  -3.79  -6.09  0.50  -1.01  22.22147       3.172696 
1 1 1 -22 6  7  o 160.122 1.6889 154.345 162.400 162.400 274.079  7.6359  239.670  7.6359  -1.78  0.57   -0.28 0.20   10.74464       3.377739 
1 1 1 -22 6  8  f 114.239 1.6457 106.190 183.700 183.700 144.079  5.2974  117.783  5.2974  -3.24  -0.21  -0.87 -0.11  11.50922       3.291439 
1 1 1 -22 6  9  f 197.977 1.9091 193.169 23.700  23.700  391.433  10.690  393.246  10.690  0.08   0.03   -0.27 -0.30  -0.4579926     3.818178 
1 1 1 -22 6  10 o 308.362 3.0865 300.612 129.300 129.300 970.183  26.916  936.776  26.916  -0.81  0.99   0.20  0.98   5.416809       6.172929 
1 1 1 -22 6  11 o 124.094 1.9500 120.006 281.200 281.200 167.989  6.8245  140.929  6.8245  0.34   -1.73  0.29  0.12   10.90287       3.900020 
1 1 1 -22 6  12 o 179.199 2.0716 174.767 240.000 240.000 318.129  10.499  324.953  10.499  -0.18  -0.32  0.23  -0.41  -1.904175      4.143136 
1 1 1 -22 6  13 o 93.657  1.9981 88.015  336.100 336.100 112.677  5.1542  66.050   5.1542  8.54   -3.79  -1.17 1.29   24.89221       3.996199 
1 1 1 -22 6  14 o 232.099 2.3435 226.288 343.600 343.600 569.730  15.367  510.218  15.367  3.92   -1.15  -1.18 0.76   12.82039       4.687083 
1 1 1 -22 6  15 o 168.600 2.0019 162.569 4.4000  4.4000  290.783  9.5448  278.470  9.5448  1.01   0.08   -0.94 -0.15  3.651474       4.003782 
1 1 1 -22 6  16 o 223.436 2.0173 217.697 144.000 144.000 481.440  12.742  518.570  12.742  -0.93  0.67   -0.07 0.23   -8.308716      4.034654 
1 1 1 -22 6  17 o 295.497 2.6678 288.314 134.300 134.300 906.280  22.287  844.287  22.287  -1.58  1.62   0.02  0.72   10.48972       5.335695 
1 1 1 -22 6  18 o 118.620 1.8099 112.200 334.300 334.300 131.050  6.0610  150.999  6.0610  2.17   -1.04  -0.59 0.74   -8.408638      3.619822 
1 1 1 -22 6  19 o 229.062 2.0383 222.685 345.600 345.600 482.729  13.172  569.873  13.172  7.61   -1.96  -1.87 1.03   -19.02197      4.076641 
1 1 1 -22 6  20 o 217.006 2.0280 211.268 337.700 337.700 429.326  12.408  515.706  12.408  3.06   -1.25  -0.28 0.28   -19.90277      4.055964 
1 1 1 -22 6  21 o 43.579  3.0845 32.569  218.100 218.100 22.001   3.7702  16.322   3.7702  -0.55  -0.43  -0.05 -0.22  6.515923       6.169010 
1 1 1 -22 6  22 o 54.062  3.0044 48.298  305.500 305.500 37.129   4.4861  22.430   4.4861  0.94   -1.32  0.09  0.26   13.59468       6.008796 
1 1 1 -22 6  23 o 182.573 2.0185 177.805 144.300 144.300 310.636  10.404  357.931  10.404  -1.60  1.15   -0.11 0.32   -12.95227      4.037043 
1 1 1 -22 6  24 f 51.498  3.0397 10.402  130.000 130.000 20.951   4.3429  32.977   4.3429  -1.21  1.44   0.09  0.50   -11.67655      6.079407 
1 1 1 -22 6  25 o 66.422  2.2889 61.054  17.300  17.300  46.722   4.2952  41.806   4.2952  0.45   0.14   -0.21 -0.14  3.700294       4.577848 
1 1 1 -22 6  26 o 104.848 2.2047 100.733 172.400 172.400 109.670  6.5382  110.768  6.5382  -0.02  0.00   -0.02 0.01   -0.5234528     4.409493 
1 1 1 -22 6  27 o 102.808 2.1697 99.327  221.000 221.000 99.409   6.2996  112.772  6.2996  -0.45  -0.39  -0.02 -0.12  -6.498878      4.339302 
1 1 1 -22 6  28 o 23.093  7.4539 5.7781  0.0000  0.0000  5.2974   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 6  29 o 105.550 2.5736 102.122 359.700 359.700 126.707  7.6359  98.121   7.6359  0.23   -0.00  -0.01 0.00   13.54174       5.147129 
1 1 1 -22 6  30 o 106.613 2.5738 104.031 293.100 293.100 103.036  7.7313  126.135  7.7313  0.64   -1.51  0.27  0.28   -10.83288      5.147673 
1 1 1 -22 6  31 o 60.856  4.7837 56.545  0.0000  0.0000  37.416   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 6  32 o 174.931 4.8834 170.501 0.0000  0.0000  309.634  17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 6  33 o 60.476  7.5758 55.994  0.0000  0.0000  37.750   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 6  34 o 38.310  11.662 31.938  0.0000  0.0000  16.178   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 6  35 f 56.889  10.875 52.485  0.0000  0.0000  35.889   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 6  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 6  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 6  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 7  1  o 238.892 2.8831 232.796 32.000  32.000  592.638  19.471  551.690  19.471  0.62   0.39   -0.05 -0.11  8.570267       5.766220 
1 1 1 -22 7  2  o 162.650 1.9508 158.339 36.700  36.700  271.646  8.9721  258.092  8.9721  0.41   0.30   -0.05 -0.17  4.166504       3.901504 
1 1 1 -22 7  3  o 90.772  1.5287 83.409  18.100  18.100  75.309   3.9134  89.912   3.9134  2.16   0.71   -0.69 -0.50  -8.044044      3.057465 
1 1 1 -22 7  4  o 53.246  1.3947 41.729  216.400 216.400 29.159   2.0999  27.585   2.0999  -0.32  -0.24  -0.22 -0.73  1.478882       2.789419 
1 1 1 -22 7  5  o 132.496 1.5540 128.030 210.200 210.200 179.967  5.8223  171.425  5.8223  -1.21  -0.70  -0.99 -1.75  3.223709       3.107957 
1 1 1 -22 7  6  f 81.983  1.8148 76.332  200.800 200.800 72.254   4.1997  62.471   4.1997  -2.15  -0.81  -1.29 -1.14  5.966782       3.629501 
1 1 1 -22 7  7  o 49.071  2.4455 39.800  24.100  24.100  25.771   3.3884  22.526   3.3884  0.07   0.03   -0.00 -0.01  3.306675       4.890981 
1 1 1 -22 7  8  o 284.726 2.6075 277.474 320.000 320.000 804.819  20.999  819.852  20.999  0.25   -0.21  -0.04 0.22   -2.639923      5.215088 
1 1 1 -22 7  9  o 72.709  1.6631 69.188  210.200 210.200 44.908   3.3884  61.564   3.3884  -4.72  -2.75  -1.24 -2.18  -11.45373      3.326141 
1 1 1 -22 7  10 o 179.159 2.8181 174.967 22.300  22.300  336.407  14.269  307.391  14.269  1.50   0.62   -0.47 -0.46  8.097931       5.636230 
1 1 1 -22 7  11 o 95.734  2.1306 92.237  18.300  18.300  111.483  5.6792  73.972   5.6792  4.98   1.64   -0.74 -0.55  19.59137       4.261247 
1 1 1 -22 7  12 o 238.623 2.5240 232.596 162.200 162.200 523.533  16.990  619.411  16.990  -5.56  1.78   -1.01 0.72   -20.08980      5.047947 
1 1 1 -22 7  13 f 105.641 1.9523 100.452 216.500 216.500 119.787  5.8223  103.943  5.8223  -0.79  -0.58  -0.06 -0.20  7.499153       3.904537 
1 1 1 -22 7  14 o 47.891  3.3554 40.659  125.700 125.700 14.985   4.2952  32.739   4.2952  -0.85  1.19   0.04  0.12   -18.53524      6.710766 
1 1 1 -22 7  15 o 59.884  1.9470 52.052  0.2000  0.2000  33.693   3.2930  38.179   3.2930  1.10   0.00   -1.04 -0.01  -3.745605      3.893994 
1 1 1 -22 7  16 f 166.124 1.9826 161.820 346.900 346.900 262.053  9.3062  290.926  9.3062  2.18   -0.51  -0.73 0.36   -8.690201      3.965246 
1 1 1 -22 7  17 o 55.354  2.0730 48.602  169.100 169.100 31.259   3.2452  30.114   3.2452  -0.20  0.04   -0.44 0.17   1.034588       4.146061 
1 1 1 -22 7  18 f 294.853 2.5658 287.393 354.800 354.800 831.162  21.380  912.150  21.380  3.28   -0.30  -0.84 0.15   -13.73358      5.131543 
1 1 1 -22 7  19 o 245.307 2.1668 239.049 282.800 282.800 609.675  15.033  595.787  15.033  0.05   -0.21  0.08  0.04   2.830673       4.333561 
1 1 1 -22 7  20 o 121.373 1.6838 118.178 110.000 110.000 140.022  5.7746  155.103  5.7746  -0.14  0.40   0.05  0.04   -6.212570      3.367531 
1 1 1 -22 7  21 o 133.509 1.9303 130.032 157.800 157.800 148.708  7.2063  210.988  7.2063  -4.16  1.70   -0.37 0.37   -23.32422      3.860696 
1 1 1 -22 7  22 f 200.785 2.0696 196.154 186.200 186.200 382.222  11.740  426.081  11.740  -2.78  -0.30  -0.94 -0.21  -10.92175      4.139130 
1 1 1 -22 7  23 o 95.825  2.0015 88.684  19.000  19.000  103.848  5.3928  80.845   5.3928  2.23   0.77   -0.44 -0.34  12.00268       4.002959 
1 1 1 -22 7  24 o 56.691  2.7742 52.287  37.500  37.500  34.791   4.4383  29.828   4.4383  0.46   0.35   -0.08 -0.30  4.377533       5.548363 
1 1 1 -22 7  25 o 146.695 2.0132 142.975 237.400 237.400 211.561  8.3517  219.817  8.3517  -0.10  -0.15  0.02  -0.05  -2.814102      4.026304 
1 1 1 -22 7  26 f 55.694  2.2726 38.416  181.500 181.500 31.737   3.5793  30.496   3.5793  -0.18  -0.00  -0.40 -0.02  1.113976       4.545109 
1 1 1 -22 7  27 o 18.324  6.8592 6.1134  0.0000  0.0000  2.5771   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 7  28 o 38.302  6.2923 33.690  0.0000  0.0000  14.890   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 7  29 o 58.331  3.4525 54.626  200.400 200.400 37.463   5.6792  31.402   5.6792  -0.33  -0.12  -0.08 -0.07  5.195320       6.904987 
1 1 1 -22 7  30 o 70.501  3.4061 66.019  4.9000  4.9000  65.430   6.5859  36.986   6.5859  0.66   0.06   -0.02 -0.00  20.17260       6.812250 
1 1 1 -22 7  31 o 100.794 4.4744 97.903  0.0000  0.0000  102.607  9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 7  32 o 38.897  10.052 32.446  0.0000  0.0000  16.560   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 7  33 o 82.342  7.2738 78.393  0.0000  0.0000  70.011   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 7  34 o 30.063  10.723 15.917  0.0000  0.0000  8.7812   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 7  35 o 72.125  8.4365 68.875  0.0000  0.0000  54.549   12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 7  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 7  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 8  1  o 438.037 4.5149 426.992 76.100  76.100  1899.61  55.933  1961.51  55.933  0.13   0.53   0.15  -0.08  -7.065399      9.029868 
1 1 1 -22 8  2  o 219.741 2.2160 213.773 205.700 205.700 520.097  13.745  448.368  13.745  -3.78  -1.82  -0.55 -0.68  16.32132       4.432025 
1 1 1 -22 8  3  o 88.736  1.7096 80.694  193.800 193.800 92.298   4.2474  66.384   4.2474  -3.30  -0.81  -0.54 -0.28  14.60181       3.419219 
1 1 1 -22 8  4  o 149.382 1.8455 145.071 207.800 207.800 258.235  7.7313  191.040  7.7313  -6.17  -3.26  -0.64 -0.93  22.49115       3.690917 
1 1 1 -22 8  5  o 190.789 2.3208 185.767 267.900 267.900 341.227  12.504  388.713  12.504  -0.07  -1.95  0.34  -0.03  -12.44452      4.641566 
1 1 1 -22 8  6  o 156.798 1.9168 151.808 159.800 159.800 235.757  8.4949  256.708  8.4949  -0.85  0.31   -0.17 0.14   -6.680862      3.833534 
1 1 1 -22 8  7  o 165.098 1.7082 159.989 31.000  31.000  310.970  7.9222  237.141  7.9222  7.59   4.56   -0.83 -1.56  22.35912       3.416463 
1 1 1 -22 8  8  o 170.438 1.8341 165.157 204.800 204.800 252.890  8.7812  331.301  8.7812  -7.91  -3.66  -1.09 -1.28  -23.00270      3.668115 
1 1 1 -22 8  9  o 66.368  2.2508 61.649  348.000 348.000 54.119   4.1520  35.125   4.1520  2.54   -0.54  -0.40 0.18   14.30972       4.501617 
1 1 1 -22 8  10 o 216.616 2.3032 210.895 68.600  68.600  507.689  14.079  433.669  14.079  1.39   3.54   0.50  -0.46  17.08559       4.606469 
1 1 1 -22 8  11 o 156.504 2.1563 152.043 241.400 241.400 274.461  9.4971  217.717  9.4971  -2.41  -4.43  0.55  -0.85  18.12856       4.312567 
1 1 1 -22 8  12 o 133.921 1.9162 128.798 342.300 342.300 172.666  7.2541  186.553  7.2541  0.77   -0.25  -0.24 0.17   -5.185028      3.832308 
1 1 1 -22 8  13 o 43.876  3.9664 38.235  44.100  44.100  10.595   4.2952  31.355   4.2952  2.81   2.72   -0.02 -0.63  -24.11662      7.932884 
1 1 1 -22 8  14 o 258.668 2.5379 252.194 51.200  51.200  655.729  18.565  685.318  18.565  0.62   0.77   0.09  -0.43  -5.719467      5.075851 
1 1 1 -22 8  15 o 169.148 2.7239 164.964 164.300 164.300 294.219  13.029  279.472  13.029  -0.43  0.12   -0.14 0.09   4.359116       5.447878 
1 1 1 -22 8  16 o 249.977 2.2885 243.569 63.600  63.600  613.922  16.178  638.023  16.178  0.24   0.48   0.10  -0.14  -4.820557      4.577016 
1 1 1 -22 8  17 o 72.753  2.4590 65.343  274.900 274.900 44.861   5.0110  61.898   5.0110  0.16   -1.91  0.43  0.08   -11.70910      4.917934 
1 1 1 -22 8  18 o 183.005 2.2410 178.409 56.300  56.300  343.900  11.597  327.244  11.597  0.18   0.26   0.03  -0.07  4.550613       4.481947 
1 1 1 -22 8  19 o 136.480 1.9672 133.093 224.000 224.000 178.297  7.5881  194.953  7.5881  -0.77  -0.75  -0.02 -0.44  -6.101883      3.934374 
1 1 1 -22 8  20 o 128.126 1.8481 125.096 22.200  22.200  177.772  6.6814  151.524  6.6814  1.81   0.74   -0.36 -0.35  10.24314       3.696197 
1 1 1 -22 8  21 f 140.409 1.8995 136.586 354.800 354.800 224.828  7.4927  171.854  7.4927  3.95   -0.36  -0.61 0.11   18.86403       3.798987 
1 1 1 -22 8  22 o 239.460 2.1633 233.448 327.700 327.700 579.513  14.651  569.873  14.651  0.22   -0.14  -0.11 0.23   2.012939       4.326526 
1 1 1 -22 8  23 o 99.189  1.9236 94.956  114.300 114.300 94.351   5.3928  102.893  5.3928  -0.09  0.19   0.02  0.02   -4.306236      3.847207 
1 1 1 -22 8  24 o 143.890 1.8600 140.096 226.300 226.300 229.076  7.5404  186.887  7.5404  -2.09  -2.19  0.03  -0.59  14.65979       3.719967 
1 1 1 -22 8  25 o 29.088  7.7382 18.103  0.0000  0.0000  8.9244   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 8  26 o 65.920  3.0509 62.291  10.300  10.300  40.947   5.6792  46.626   5.6792  0.63   0.11   -0.41 -0.15  -4.307652      6.101704 
1 1 1 -22 8  27 o 89.477  2.2829 86.928  6.1000  6.1000  77.504   5.7746  83.326   5.7746  0.32   0.03   -0.15 -0.03  -3.253532      4.565730 
1 1 1 -22 8  28 o 112.927 2.3957 110.175 83.000  83.000  137.923  7.6359  118.738  7.6359  0.14   1.18   0.26  -0.06  8.494438       4.791431 
1 1 1 -22 8  29 o 24.059  8.6337 15.869  0.0000  0.0000  5.1542   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 8  30 o 34.404  7.7468 29.124  0.0000  0.0000  12.647   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 8  31 o 57.342  5.9923 53.612  0.0000  0.0000  33.550   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 8  32 o 71.264  5.3574 68.508  0.0000  0.0000  51.685   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 8  33 o 44.481  11.776 40.392  0.0000  0.0000  22.430   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 8  34 o 34.721  12.600 23.821  0.0000  0.0000  11.979   11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 8  35 o 79.858  7.2610 77.040  0.0000  0.0000  66.432   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 8  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -22 9  1  o 81.842  2.0732 76.443  345.400 345.400 59.130   4.7724  75.499   4.7724  0.94   -0.25  -0.11 0.06   -10.00055      4.146469 
1 1 1 -22 9  2  o 162.719 2.2963 158.586 35.600  35.600  284.961  10.547  246.113  10.547  0.70   0.50   -0.02 -0.07  11.93698       4.592553 
1 1 1 -22 9  3  o 242.381 2.2442 236.176 150.400 150.400 622.036  15.367  555.604  15.367  -1.39  0.79   -0.09 0.16   13.70403       4.488493 
1 1 1 -22 9  4  o 255.719 2.5819 249.332 206.100 206.100 625.806  18.660  685.270  18.660  -1.47  -0.72  -0.18 -0.24  -11.62683      5.163839 
1 1 1 -22 9  5  o 128.869 1.6105 125.053 347.900 347.900 167.082  5.8701  165.316  5.8701  0.05   -0.01  -0.07 0.03   0.6851196      3.220957 
1 1 1 -22 9  6  o 437.633 3.7600 426.533 51.500  51.500  1972.06  46.531  1874.94  46.531  0.40   0.50   0.02  -0.07  11.09592       7.520076 
1 1 1 -22 9  7  o 112.475 1.9164 106.296 1.3000  1.3000  142.981  6.0610  111.293  6.0610  3.55   0.08   -0.76 -0.04  14.08705       3.832899 
1 1 1 -22 9  8  o 384.935 3.8005 375.225 140.900 140.900 1502.40  41.377  1473.72  41.377  -0.23  0.19   -0.03 0.14   3.725616       7.600979 
1 1 1 -22 9  9  o 138.651 2.1688 134.729 0.7000  0.7000  203.543  8.4949  181.781  8.4949  1.07   0.01   -0.24 -0.01  7.847809       4.337509 
1 1 1 -22 9  10 o 184.067 2.0377 179.119 21.400  21.400  319.370  10.595  359.696  10.595  2.01   0.79   -0.36 -0.33  -10.95441      4.075466 
1 1 1 -22 9  11 o 58.153  2.7861 37.099  40.600  40.600  33.025   4.5815  34.791   4.5815  0.17   0.14   -0.05 -0.33  -1.518211      5.572229 
1 1 1 -22 9  12 o 145.584 1.6657 141.484 248.900 248.900 237.427  6.8245  188.271  6.8245  -1.57  -4.06  0.55  -0.50  16.88222       3.331462 
1 1 1 -22 9  13 o 45.669  2.9154 38.093  194.400 194.400 28.014   3.6270  14.842   3.6270  -2.59  -0.66  -0.51 -0.28  14.42105       5.830780 
1 1 1 -22 9  14 o 298.668 3.0000 291.112 342.200 342.200 905.803  25.341  883.564  25.341  0.14   -0.04  -0.02 0.02   3.723114       6.000033 
1 1 1 -22 9  15 o 229.352 2.2961 223.492 100.300 100.300 579.466  14.842  477.050  14.842  -0.67  3.65   0.40  0.15   22.32722       4.592237 
1 1 1 -22 9  16 o 52.698  2.7252 48.232  245.600 245.600 26.201   4.0565  29.541   4.0565  -0.22  -0.48  0.33  -0.38  -3.169628      5.450466 
1 1 1 -22 9  17 o 99.792  1.9223 96.390  46.300  46.300  112.820  5.3928  87.431   5.3928  2.17   2.26   0.04  -0.85  12.72102       3.844610 
1 1 1 -22 9  18 o 171.921 1.9240 167.520 224.300 224.300 288.922  9.3539  303.191  9.3539  -0.26  -0.25  -0.00 -0.10  -4.149994      3.848073 
1 1 1 -22 9  19 o 173.948 1.9262 169.476 140.400 140.400 277.086  9.4494  330.203  9.4494  -2.20  1.82   -0.09 0.48   -15.26808      3.852338 
1 1 1 -22 9  20 o 177.757 1.9750 173.106 103.600 103.600 307.152  9.9266  326.099  9.9266  -0.20  0.84   0.33  0.17   -5.329330      3.950082 
1 1 1 -22 9  21 o 66.973  2.2286 61.131  77.800  77.800  39.850   4.1997  50.397   4.1997  0.36   1.65   0.64  -0.29  -7.874096      4.457165 
1 1 1 -22 9  22 o 101.836 2.0271 96.370  265.300 265.300 113.106  5.8223  95.162   5.8223  -0.05  -0.61  0.07  -0.01  8.810387       4.054163 
1 1 1 -22 9  23 o 49.344  3.6047 42.753  7.8000  7.8000  22.096   5.0110  27.107   5.0110  0.50   0.07   -0.22 -0.06  -5.077614      7.209417 
1 1 1 -22 9  24 o 45.628  4.1697 41.919  124.500 124.500 30.543   4.9156  13.745   4.9156  -0.87  1.26   0.07  0.17   18.90095       8.339387 
1 1 1 -22 9  25 o 56.603  2.9470 52.931  304.600 304.600 25.437   4.6292  39.850   4.6292  0.79   -1.14  0.08  0.21   -12.73140      5.894039 
1 1 1 -22 9  26 o 109.472 2.1905 105.801 314.000 314.000 114.729  6.7768  126.039  6.7768  0.56   -0.57  0.01  0.36   -5.165962      4.380956 
1 1 1 -22 9  27 o 92.970  2.1794 89.427  224.000 224.000 83.040   5.7269  90.628   5.7269  -0.30  -0.29  -0.00 -0.14  -4.080956      4.358875 
1 1 1 -22 9  28 o 62.222  3.3086 58.475  218.500 218.500 39.659   5.8223  38.609   5.8223  -0.01  -0.01  -0.00 -0.00  0.8436966      6.617119 
1 1 1 -22 9  29 f 60.604  4.9611 56.415  0.0000  0.0000  37.177   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 9  30 o 31.819  8.4714 22.754  0.0000  0.0000  10.929   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 9  31 f 108.541 4.2210 105.794 0.0000  0.0000  119.119  9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 9  32 o 17.098  7.7126 9.5328  0.0000  0.0000  -2.4817  5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 9  33 o 120.220 7.0066 117.174 0.0000  0.0000  149.472  16.847  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 9  34 o 79.291  8.0351 73.017  0.0000  0.0000  66.098   12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 9  35 o 42.847  13.130 35.182  0.0000  0.0000  21.380   12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 10 1  o 39.984  3.9994 27.452  129.100 129.100 10.022   4.1043  24.101   4.1043  -0.80  0.98   0.02  0.12   -18.08427      7.998713 
1 1 1 -22 10 2  o 222.838 2.7265 217.190 320.800 320.800 485.927  17.181  509.645  17.181  0.51   -0.42  -0.05 0.24   -5.321991      5.452918 
1 1 1 -22 10 3  o 142.887 1.8067 139.271 77.700  77.700  205.404  7.3018  203.352  7.3018  0.01   0.03   0.02  -0.01  0.7180939      3.613467 
1 1 1 -22 10 4  o 177.419 1.8594 172.923 167.800 167.800 342.039  9.3062  289.303  9.3062  -2.02  0.44   -0.21 0.09   14.86174       3.718775 
1 1 1 -22 10 5  o 146.740 1.9096 142.915 64.500  64.500  223.015  7.9222  208.268  7.9222  0.39   0.83   0.25  -0.31  5.024780       3.819212 
1 1 1 -22 10 6  o 122.884 1.8405 116.525 314.400 314.400 173.716  6.3473  130.191  6.3473  1.34   -1.37  0.00  0.14   17.70947       3.680975 
1 1 1 -22 10 7  o 195.750 2.3963 190.872 33.200  33.200  384.847  13.267  382.938  13.267  0.04   0.03   -0.05 -0.12  0.4875946      4.792550 
1 1 1 -22 10 8  o 182.430 2.0720 177.925 150.500 150.500 328.294  10.690  338.268  10.690  -0.26  0.15   -0.08 0.13   -2.733719      4.143905 
1 1 1 -22 10 9  o 302.995 3.0687 295.447 45.300  45.300  905.898  26.296  935.774  26.296  0.45   0.46   0.00  -0.34  -4.930023      6.137373 
1 1 1 -22 10 10 o 141.842 1.8808 137.943 143.800 143.800 210.081  7.5404  192.949  7.5404  -0.41  0.30   -0.03 0.09   6.039429       3.761569 
1 1 1 -22 10 11 o 102.440 2.0164 97.798  29.400  29.400  95.305   5.8223  115.349  5.8223  2.40   1.35   -0.59 -0.97  -9.783325      4.032720 
1 1 1 -22 10 12 o 94.263  1.5171 89.888  112.200 112.200 103.179  4.0088  75.738   4.0088  -0.65  1.58   0.12  0.12   14.55566       3.034209 
1 1 1 -22 10 13 o 120.142 1.8839 111.802 132.100 132.100 152.335  6.3950  136.920  6.3950  -0.30  0.33   0.01  0.07   6.415298       3.767894 
1 1 1 -22 10 14 o 120.191 1.9656 116.409 191.000 191.000 142.456  6.6814  146.895  6.6814  -0.25  -0.05  -0.25 -0.10  -1.846359      3.931120 
1 1 1 -22 10 15 o 84.292  1.7760 79.703  224.100 224.100 55.837   4.1520  88.290   4.1520  -3.29  -3.19  -0.02 -0.76  -19.25004      3.551974 
1 1 1 -22 10 16 o 197.947 2.2460 192.815 321.000 321.000 420.736  12.551  365.566  12.551  1.46   -1.19  -0.06 0.27   13.93526       4.491960 
1 1 1 -22 10 17 o 45.706  3.1587 38.521  12.000  12.000  25.866   4.0088  16.608   4.0088  0.81   0.17   -0.12 -0.05  10.12831       6.317479 
1 1 1 -22 10 18 o 246.356 2.7273 240.178 62.900  62.900  587.149  18.994  631.485  18.994  0.42   0.81   0.11  -0.15  -8.998291      5.454558 
1 1 1 -22 10 19 o 118.175 2.0294 115.099 96.800  96.800  133.007  6.7768  147.086  6.7768  -0.08  0.71   0.20  0.05   -5.956673      4.058810 
1 1 1 -22 10 20 o 96.353  1.9795 92.986  181.100 181.100 95.782   5.3928  90.342   5.3928  -0.32  -0.01  -0.19 -0.01  2.823235       3.958910 
1 1 1 -22 10 21 o 96.149  1.8279 92.463  262.200 262.200 98.646   4.9633  86.810   4.9633  -0.03  -0.24  0.02  -0.01  6.154793       3.655754 
1 1 1 -22 10 22 o 134.759 1.8907 131.420 135.600 135.600 183.117  7.2063  180.970  7.2063  -0.08  0.08   -0.01 0.28   0.7968292      3.781364 
1 1 1 -22 10 23 o 46.246  3.6631 37.899  115.500 115.500 29.589   4.5815  14.842   4.5815  -0.61  1.28   0.12  0.14   15.94375       7.326174 
1 1 1 -22 10 24 o 98.873  2.1340 95.627  150.500 150.500 101.223  5.9655  95.066   5.9655  -0.30  0.17   -0.10 0.16   3.113289       4.267919 
1 1 1 -22 10 25 o 89.691  2.4296 86.741  310.700 310.700 76.454   6.1564  85.378   6.1564  0.47   -0.54  0.04  0.28   -4.975067      4.859179 
1 1 1 -22 10 26 o 17.098  7.3502 2.6650  0.0000  0.0000  -0.1909  4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 10 27 o 42.883  5.4532 39.343  0.0000  0.0000  18.660   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 10 28 o 41.805  5.3654 34.263  0.0000  0.0000  17.753   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 10 29 o 20.797  8.3494 13.826  0.0000  0.0000  2.3862   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 10 30 o 106.072 4.4317 103.385 0.0000  0.0000  113.965  9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 10 31 o 108.344 4.2727 105.600 0.0000  0.0000  118.833  9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 10 32 o 91.871  4.8311 88.324  0.0000  0.0000  85.856   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 10 33 o 30.020  10.580 16.426  0.0000  0.0000  9.0676   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 10 34 o 74.651  8.8862 71.571  0.0000  0.0000  59.321   13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 11 1  o 89.005  2.1996 84.181  288.200 288.200 77.313   5.5360  81.417   5.5360  0.12   -0.37  0.34  0.25   -2.305634      4.399202 
1 1 1 -22 11 2  o 92.255  2.0762 85.612  80.800  80.800  94.923   5.3928  76.072   5.3928  0.22   1.34   0.24  -0.08  10.21674       4.152476 
1 1 1 -22 11 3  o 85.919  1.5253 83.099  123.300 123.300 85.522   3.6748  63.091   3.6748  -1.44  2.19   0.20  0.47   13.05312       3.050597 
1 1 1 -22 11 4  o 300.406 3.2866 292.776 211.500 211.500 883.564  27.919  928.520  27.919  -0.66  -0.40  -0.10 -0.20  -7.482544      6.573100 
1 1 1 -22 11 5  o 125.779 1.9768 121.286 265.800 265.800 171.425  7.0154  145.940  7.0154  -0.06  -0.74  0.08  -0.01  10.13071       3.953556 
1 1 1 -22 11 6  o 177.565 2.2236 173.077 163.900 163.900 314.215  11.167  317.508  11.167  -0.02  0.01   -0.01 0.01   -0.9272461     4.447193 
1 1 1 -22 11 7  o 284.173 2.9929 277.028 111.800 111.800 795.894  24.053  824.577  24.053  -0.20  0.51   0.16  0.16   -5.046631      5.985792 
1 1 1 -22 11 8  o 160.271 2.0441 156.117 168.600 168.600 269.593  9.2585  245.206  9.2585  -1.22  0.24   -0.36 0.15   7.608063       4.088245 
1 1 1 -22 11 9  o 62.446  1.6005 53.605  280.700 280.700 43.143   2.8157  35.125   2.8157  0.07   -0.38  0.04  0.02   6.419712       3.201070 
1 1 1 -22 11 10 o 67.718  1.7442 62.750  171.300 171.300 46.292   3.3407  45.529   3.3407  -0.08  0.01   -0.26 0.08   0.5638046      3.488429 
1 1 1 -22 11 11 o 99.302  1.7674 94.286  236.100 236.100 100.650  4.9633  96.832   4.9633  -0.05  -0.07  0.01  -0.02  1.922379       3.534749 
1 1 1 -22 11 12 o 247.282 2.3747 240.996 325.500 325.500 620.127  16.608  605.762  16.608  0.25   -0.17  -0.06 0.16   2.904572       4.749317 
1 1 1 -22 11 13 o 273.071 2.8430 266.160 354.500 354.500 766.640  21.953  730.178  21.953  0.14   -0.01  -0.01 0.00   6.676147       5.685946 
1 1 1 -22 11 14 o 89.281  1.8711 84.336  170.700 170.700 78.936   4.7247  80.749   4.7247  -0.20  0.03   -0.51 0.17   -1.015617      3.742121 
1 1 1 -22 11 15 o 90.362  1.7009 87.310  233.600 233.600 77.599   4.3429  86.047   4.3429  -0.38  -0.52  0.08  -0.24  -4.674080      3.401849 
1 1 1 -22 11 16 o 156.772 1.9806 152.781 62.200  62.200  250.981  8.7812  241.627  8.7812  0.08   0.16   0.03  -0.04  2.983292       3.961237 
1 1 1 -22 11 17 o 69.163  2.4224 65.510  68.800  68.800  60.657   4.6292  36.795   4.6292  0.57   1.46   0.10  -0.09  17.25068       4.844863 
1 1 1 -22 11 18 o 66.387  2.6488 62.256  179.200 179.200 47.581   4.9633  41.043   4.9633  -0.56  0.01   -0.22 0.01   4.924332       5.297508 
1 1 1 -22 11 19 o 123.181 2.3021 119.217 204.400 204.400 157.108  8.0176  147.467  8.0176  -0.28  -0.13  -0.06 -0.07  3.913055       4.604192 
1 1 1 -22 11 20 o 70.911  2.7153 67.653  205.000 205.000 62.375   5.3451  39.945   5.3451  -1.41  -0.66  -0.11 -0.13  15.81589       5.430601 
1 1 1 -22 11 21 o 42.907  3.6837 38.725  200.200 200.200 21.237   4.4383  16.131   4.4383  -0.57  -0.21  -0.19 -0.16  5.950611       7.367333 
1 1 1 -22 11 22 o 28.539  7.4469 23.211  0.0000  0.0000  8.6381   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 11 23 o 49.470  3.4458 45.748  176.500 176.500 33.407   4.6292  17.324   4.6292  -0.85  0.05   -0.05 0.01   16.25526       6.891570 
1 1 1 -22 11 24 o 133.042 2.1574 129.777 21.300  21.300  185.169  8.1131  170.518  8.1131  0.77   0.30   -0.21 -0.19  5.506287       4.314826 
1 1 1 -22 11 25 o 127.516 2.1327 124.158 344.800 344.800 172.236  7.6836  154.674  7.6836  1.13   -0.31  -0.31 0.18   6.886375       4.265397 
1 1 1 -22 11 26 o 19.480  7.2465 8.1378  0.0000  0.0000  3.0543   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 11 27 o 20.665  8.2089 5.4584  0.0000  0.0000  2.5771   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 11 28 o 36.935  6.8467 32.509  0.0000  0.0000  14.460   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 11 29 o 114.600 4.7266 111.483 0.0000  0.0000  133.341  10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 11 30 o 126.165 4.0853 122.970 0.0000  0.0000  161.021  10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 11 31 o 63.023  6.2473 56.199  0.0000  0.0000  40.947   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 11 32 o 50.922  7.2634 42.505  0.0000  0.0000  27.012   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 11 33 o 41.465  9.1097 34.674  0.0000  0.0000  19.042   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 12 1  o 128.407 2.3258 125.182 65.400  65.400  165.937  8.4472  164.553  8.4472  0.01   0.03   0.04  -0.05  0.5389099      4.651693 
1 1 1 -22 12 2  o 84.918  2.0871 80.716  288.800 288.800 70.059   5.0110  74.450   5.0110  0.19   -0.57  0.63  0.48   -2.585213      4.174114 
1 1 1 -22 12 3  o 53.224  2.3780 48.383  292.300 292.300 28.969   3.5793  27.823   3.5793  0.01   -0.04  0.01  0.01   1.076004       4.756040 
1 1 1 -22 12 4  o 195.229 2.3062 190.293 216.800 216.800 417.633  12.695  347.909  12.695  -1.26  -0.94  -0.03 -0.12  17.85719       4.612355 
1 1 1 -22 12 5  o 116.955 2.0633 113.634 311.800 311.800 139.497  6.8245  134.582  6.8245  0.10   -0.12  0.01  0.08   2.101471       4.126586 
1 1 1 -22 12 6  o 178.852 2.0992 174.247 99.300  99.300  295.889  10.595  346.047  10.595  -0.47  2.88   0.60  0.20   -14.02219      4.198386 
1 1 1 -22 12 7  o 77.944  2.1000 73.400  323.500 323.500 61.707   4.6292  60.037   4.6292  0.05   -0.04  -0.02 0.05   1.071495       4.199914 
1 1 1 -22 12 8  o 86.793  1.4775 81.042  299.300 299.300 75.499   3.6270  75.309   3.6270  0.01   -0.02  0.17  0.27   0.1099701      2.954947 
1 1 1 -22 12 9  o 119.853 1.9146 116.787 217.100 217.100 143.936  6.4905  143.840  6.4905  -0.00  -0.00  -0.02 -0.08  0.3981781E-01  3.829255 
1 1 1 -22 12 10 o 50.638  2.1026 17.972  244.100 244.100 24.053   3.0066  27.394   3.0066  -0.07  -0.14  0.02  -0.03  -3.298603      4.205120 
1 1 1 -22 12 11 o 133.392 1.7210 128.171 352.900 352.900 172.284  6.4905  184.215  6.4905  0.41   -0.05  -0.11 0.03   -4.472153      3.442026 
1 1 1 -22 12 12 o 138.911 1.9379 135.257 62.000  62.000  212.229  7.5881  175.338  7.5881  0.89   1.67   0.16  -0.24  13.27850       3.875883 
1 1 1 -22 12 13 o 83.233  1.9610 75.694  74.300  74.300  79.651   4.5815  59.894   4.5815  0.51   1.80   0.30  -0.18  11.86896       3.922049 
1 1 1 -22 12 14 o 186.101 2.1762 181.333 213.500 213.500 341.561  11.454  353.015  11.454  -0.27  -0.18  -0.06 -0.15  -3.077286      4.352401 
1 1 1 -22 12 15 o 155.347 1.9473 151.431 70.700  70.700  257.853  8.5426  226.403  8.5426  0.55   1.56   0.29  -0.23  10.12256       3.894619 
1 1 1 -22 12 16 o 86.646  2.0489 82.778  222.200 222.200 80.892   5.0110  69.868   5.0110  -0.47  -0.43  -0.01 -0.15  6.361702       4.097731 
1 1 1 -22 12 17 o 127.283 1.8958 124.096 35.500  35.500  159.876  6.8245  164.982  6.8245  0.18   0.13   -0.05 -0.16  -2.005966      3.791660 
1 1 1 -22 12 18 o 74.050  2.4079 69.355  24.800  24.800  44.336   4.9633  66.957   4.9633  2.79   1.29   -0.42 -0.50  -15.27420      4.815821 
1 1 1 -22 12 19 f 30.056  6.6098 17.850  0.0000  0.0000  9.5448   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 12 20 o 156.382 2.5526 152.413 161.200 161.200 266.062  11.263  226.546  11.263  -0.56  0.19   -0.03 0.02   12.63426       5.105168 
1 1 1 -22 12 21 f 91.869  2.4251 83.399  322.400 322.400 87.192   6.2996  82.515   6.2996  0.36   -0.28  -0.11 0.43   2.545456       4.850115 
1 1 1 -22 12 22 f 117.922 2.4342 114.969 210.300 210.300 133.818  8.1131  146.036  8.1131  -0.81  -0.47  -0.22 -0.40  -5.180275      4.868447 
1 1 1 -22 12 23 o 40.468  6.3683 35.695  0.0000  0.0000  16.703   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 12 24 o 53.549  4.3224 50.486  0.0000  0.0000  28.969   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 12 25 o 89.527  2.9437 86.213  94.200  94.200  97.262   7.3495  66.193   7.3495  -0.13  1.80   0.18  0.03   17.35149       5.887336 
1 1 1 -22 12 26 o 77.902  4.0739 75.200  0.0000  0.0000  61.325   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 12 27 o 38.689  6.2293 35.103  0.0000  0.0000  15.367   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 12 28 o 86.693  2.7695 83.037  169.200 169.200 81.656   6.7768  70.441   6.7768  -0.48  0.09   -0.08 0.03   6.468323       5.539034 
1 1 1 -22 12 29 o 61.450  5.5141 58.535  0.0000  0.0000  38.657   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 12 30 o 47.952  5.1752 42.947  0.0000  0.0000  23.480   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 12 31 o 37.321  9.6963 27.233  0.0000  0.0000  15.558   7.3018  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 13 1  o 94.874  2.5092 87.810  256.200 256.200 86.715   6.7291  93.969   6.7291  -0.08  -0.34  0.12  -0.06  -3.823013      5.018345 
1 1 1 -22 13 2  o 112.037 2.0997 108.183 323.100 323.100 137.350  6.6336  114.776  6.6336  0.65   -0.49  -0.03 0.09   10.07415       4.199467 
1 1 1 -22 13 3  o 65.690  2.2872 58.014  265.400 265.400 44.908   4.2474  41.663   4.2474  -0.02  -0.24  0.14  -0.02  2.470100       4.574481 
1 1 1 -22 13 4  o 216.497 2.3418 211.048 317.300 317.300 501.007  14.317  440.112  14.317  2.57   -2.38  -0.08 0.98   14.06395       4.683603 
1 1 1 -22 13 5  o 62.826  2.4452 59.709  92.600  92.600  32.977   4.2952  46.817   4.2952  -0.10  2.24   0.67  0.06   -11.01461      4.890363 
1 1 1 -22 13 6  o 54.709  1.9738 48.060  311.300 311.300 30.114   3.0543  29.875   3.0543  0.02   -0.02  0.03  0.23   0.2180786      3.947690 
1 1 1 -22 13 7  o 95.574  1.6772 91.913  85.200  85.200  90.676   4.5338  92.298   4.5338  0.00   0.06   0.06  -0.01  -0.8488770     3.354435 
1 1 1 -22 13 8  o 146.109 2.0018 142.386 304.900 304.900 198.818  8.2563  229.648  8.2563  1.23   -1.76  0.21  0.56   -10.55028      4.003519 
1 1 1 -22 13 9  o 71.779  1.6810 68.256  103.900 103.900 58.987   3.3884  44.717   3.3884  -0.44  1.77   0.39  0.21   9.939842       3.362074 
1 1 1 -22 13 10 o 143.870 1.8773 139.809 110.900 110.900 235.996  7.5881  180.683  7.5881  -1.74  4.57   0.67  0.60   19.22296       3.754557 
1 1 1 -22 13 11 o 28.949  3.8370 18.955  281.900 281.900 5.0110   3.0066  12.933   3.0066  0.22   -1.03  0.13  0.06   -13.82923      7.673930 
1 1 1 -22 13 12 o 80.594  1.9055 74.918  201.000 201.000 63.712   4.3429  66.527   4.3429  -0.14  -0.05  -0.07 -0.07  -1.746849      3.810994 
1 1 1 -22 13 13 o 102.331 1.8032 99.269  251.900 251.900 114.967  5.2019  95.400   5.2019  -0.12  -0.37  0.02  -0.01  9.560577       3.606313 
1 1 1 -22 13 14 o 144.078 1.9790 140.436 291.200 291.200 234.898  8.0176  183.070  8.0176  0.95   -2.45  0.22  0.20   17.98618       3.957974 
1 1 1 -22 13 15 o 113.284 1.7279 107.804 79.900  79.900  126.469  5.5360  130.812  5.5360  0.03   0.19   0.13  -0.05  -1.916809      3.455869 
1 1 1 -22 13 16 o 55.606  2.4480 52.547  233.400 233.400 38.800   3.7702  24.196   3.7702  -1.19  -1.60  0.11  -0.36  13.13137       4.895921 
1 1 1 -22 13 17 o 18.897  6.6698 12.832  0.0000  0.0000  3.1975   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 13 18 o 64.004  2.5104 55.961  45.500  45.500  37.988   4.5338  44.527   4.5338  0.39   0.40   0.00  -0.17  -5.107677      5.020873 
1 1 1 -22 13 19 o 25.556  7.2945 11.688  0.0000  0.0000  6.8723   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 13 20 o 121.359 2.2802 118.213 17.100  17.100  148.995  7.8267  147.086  7.8267  0.08   0.03   -0.14 -0.09  0.7864914      4.560397 
1 1 1 -22 13 21 o 144.992 2.4678 141.365 72.800  72.800  217.240  10.118  205.929  10.118  0.12   0.40   0.13  -0.09  3.900452       4.935530 
1 1 1 -22 13 22 o 26.765  8.4118 17.241  0.0000  0.0000  7.4450   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 13 23 o 45.699  5.9003 41.486  0.0000  0.0000  21.333   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 13 24 o 94.946  2.7615 92.523  110.800 110.800 98.598   7.3972  83.803   7.3972  -0.25  0.66   0.10  0.08   7.790962       5.522974 
1 1 1 -22 13 25 o 17.251  7.7033 8.1589  0.0000  0.0000  -1.9090  5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 13 26 o 67.557  3.8147 64.248  0.0000  0.0000  46.101   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 13 27 o 55.892  5.2940 51.832  0.0000  0.0000  31.927   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 13 28 o 78.495  5.0463 73.996  0.0000  0.0000  62.853   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 13 29 o 57.342  6.0755 44.359  0.0000  0.0000  33.884   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 14 1  o 39.917  5.2606 33.712  0.0000  0.0000  16.083   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 14 2  o 197.458 2.5473 192.442 168.600 168.600 380.313  14.222  403.078  14.222  -0.44  0.09   -0.09 0.04   -5.764359      5.094519 
1 1 1 -22 14 3  o 174.667 2.6144 170.081 277.600 277.600 331.157  12.885  282.813  12.885  0.34   -2.54  0.57  0.15   13.83900       5.228736 
1 1 1 -22 14 4  o 126.102 1.7144 122.952 43.000  43.000  151.190  6.1087  167.702  6.1087  0.53   0.49   -0.01 -0.16  -6.547302      3.428866 
1 1 1 -22 14 5  o 82.635  1.8547 76.906  143.000 143.000 79.556   4.2952  58.176   4.2952  -0.87  0.66   -0.03 0.09   12.93660       3.709328 
1 1 1 -22 14 6  o 212.015 2.3577 206.589 153.200 153.200 473.232  14.126  429.851  14.126  -0.93  0.47   -0.10 0.13   10.23067       4.715481 
1 1 1 -22 14 7  f 174.344 1.9056 169.691 283.500 283.500 272.170  9.3539  339.175  9.3539  1.22   -5.08  0.92  0.47   -19.21619      3.811102 
1 1 1 -22 14 8  o 171.860 1.9938 167.587 109.000 109.000 305.482  9.6880  287.108  9.6880  -0.25  0.73   0.24  0.18   5.345581       3.987511 
1 1 1 -22 14 9  o 145.508 2.0081 141.803 109.600 109.600 223.396  8.2563  201.634  8.2563  -0.32  0.89   0.18  0.14   7.477982       4.016156 
1 1 1 -22 14 10 o 203.810 2.2770 198.647 274.300 274.300 408.661  13.124  425.603  13.124  0.01   -0.07  0.00  0.00   -4.156342      4.554055 
1 1 1 -22 14 11 o 56.794  2.0399 53.435  273.200 273.200 37.750   3.2452  27.394   3.2452  0.06   -1.07  0.20  0.02   9.117294       4.079733 
1 1 1 -22 14 12 o 95.810  1.7261 91.809  292.700 292.700 93.826   4.6770  90.246   4.6770  0.12   -0.29  0.26  0.26   1.867928       3.452237 
1 1 1 -22 14 13 o 41.763  2.9738 21.809  124.000 124.000 13.601   3.4361  22.049   3.4361  -0.69  1.02   0.09  0.23   -10.11321      5.947542 
1 1 1 -22 14 14 o 116.240 1.9014 113.043 295.700 295.700 155.437  6.2041  117.019  6.2041  1.58   -3.28  0.35  0.44   16.52524       3.802809 
1 1 1 -22 14 15 o 24.138  6.2712 12.618  0.0000  0.0000  6.1564   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 14 16 o 43.571  3.0501 39.285  71.500  71.500  16.226   3.7225  22.335   3.7225  0.08   0.23   0.02  -0.01  -7.010014      6.100126 
1 1 1 -22 14 17 o 118.238 2.1996 115.259 138.500 138.500 147.277  7.3495  133.818  7.3495  -0.32  0.29   -0.01 0.07   5.691162       4.399117 
1 1 1 -22 14 18 o 38.667  4.6901 27.769  0.0000  0.0000  15.129   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 14 19 o 89.244  2.2510 86.661  356.000 356.000 77.313   5.6792  82.992   5.6792  0.20   -0.01  -0.05 0.01   -3.181824      4.501934 
1 1 1 -22 14 20 o 42.777  4.8530 28.631  0.0000  0.0000  18.565   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 14 21 o 42.499  5.1656 40.175  0.0000  0.0000  18.374   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 14 22 o 117.411 2.3732 114.474 69.300  69.300  145.558  7.8745  132.434  7.8745  0.18   0.48   0.08  -0.07  5.588943       4.746405 
1 1 1 -22 14 23 o 85.825  2.8236 83.190  298.400 298.400 82.610   6.8245  66.718   6.8245  0.12   -0.22  0.01  0.01   9.258400       5.647273 
1 1 1 -22 14 24 o 68.011  3.6840 64.457  0.0000  0.0000  46.722   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 14 25 o 102.537 4.4682 99.940  0.0000  0.0000  106.807  9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 14 26 o 50.021  6.3446 36.924  0.0000  0.0000  25.819   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 14 27 o 26.674  10.213 8.1397  0.0000  0.0000  5.9655   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 15 1  o 40.450  5.3092 35.632  0.0000  0.0000  16.560   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 15 2  o 197.380 2.5655 192.355 192.800 192.800 404.175  14.317  379.597  14.317  -0.46  -0.11  -0.08 -0.04  6.226028       5.131018 
1 1 1 -22 15 3  o 81.367  1.9263 78.782  349.500 349.500 51.828   4.3429  82.801   4.3429  4.48   -0.83  -0.62 0.24   -19.03282      3.852536 
1 1 1 -22 15 4  o 124.562 1.6942 121.405 292.200 292.200 149.424  5.9655  161.785  5.9655  0.05   -0.12  0.01  0.01   -4.961571      3.388469 
1 1 1 -22 15 5  o 37.158  2.7505 31.684  157.200 157.200 16.178   2.8634  11.788   2.8634  -0.74  0.31   -0.20 0.20   5.908112       5.501091 
1 1 1 -22 15 6  o 61.792  1.9668 56.976  247.800 247.800 37.082   3.4361  39.563   3.4361  -0.06  -0.15  0.06  -0.06  -2.008060      3.933616 
1 1 1 -22 15 7  o 128.337 1.6434 124.608 263.500 263.500 164.266  5.9655  165.937  5.9655  -0.01  -0.05  0.07  -0.02  -0.6507721     3.286878 
1 1 1 -22 15 8  o 27.197  3.3676 22.305  88.700  88.700  11.215   2.4339  4.6292   2.4339  0.01   0.45   0.03  -0.00  12.38150       6.735231 
1 1 1 -22 15 9  o 56.629  2.1918 52.591  353.400 353.400 40.327   3.4361  25.007   3.4361  1.15   -0.13  -0.09 0.02   13.52604       4.383562 
1 1 1 -22 15 10 o 37.295  2.9413 33.222  312.700 312.700 14.365   3.1021  13.697   3.1021  0.05   -0.05  0.01  0.10   0.8957405      5.882684 
1 1 1 -22 15 11 o 78.526  2.0367 71.900  119.200 119.200 53.069   4.4861  71.443   4.4861  -0.92  1.64   0.16  0.27   -11.69918      4.073390 
1 1 1 -22 15 12 o 60.085  2.1063 56.088  313.000 313.000 43.429   3.5316  29.732   3.5316  1.58   -1.70  0.04  0.51   11.39784       4.212662 
1 1 1 -22 15 13 f 42.955  2.8579 34.315  82.400  82.400  15.653   3.4361  21.810   3.4361  0.08   0.58   0.10  -0.03  -7.166042      5.715773 
1 1 1 -22 15 14 o 39.017  4.0976 27.884  0.0000  0.0000  15.367   3.1975  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 15 15 o 17.003  6.0298 8.6782  0.0000  0.0000  2.5771   2.5771  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 15 16 o 165.180 2.1758 161.186 144.600 144.600 276.561  10.165  272.314  10.165  -0.27  0.19   -0.28 0.81   1.285706       4.351667 
1 1 1 -22 15 17 o 71.204  2.3469 67.711  93.500  93.500  52.687   4.7247  49.442   4.7247  -0.02  0.31   0.25  0.03   2.278847       4.693779 
1 1 1 -22 15 18 o 134.973 2.1657 131.623 142.800 142.800 194.523  8.2563  172.475  8.2563  -1.05  0.79   -0.09 0.31   8.167770       4.331313 
1 1 1 -22 15 19 o 35.824  4.7293 25.900  0.0000  0.0000  13.029   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 15 20 o 65.510  3.3147 60.761  0.0000  0.0000  43.238   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 15 21 o 57.061  4.1400 54.452  0.0000  0.0000  32.977   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 15 22 o 92.611  3.2207 88.308  0.0000  0.0000  86.476   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 15 23 o 73.044  3.9855 69.959  0.0000  0.0000  54.024   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 15 24 o 62.041  4.1539 57.728  0.0000  0.0000  39.038   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 16 1  o 67.951  2.9368 64.707  49.700  49.700  43.047   5.6314  50.253   5.6314  0.40   0.47   0.04  -0.22  -5.302567      5.873509 
1 1 1 -22 16 2  o 103.632 2.1980 99.028  124.300 124.300 108.047  6.4428  107.809  6.4428  -0.01  0.01   0.04  0.11   0.1151276      4.396062 
1 1 1 -22 16 3  o 65.309  1.8650 61.811  37.200  37.200  39.325   3.4361  46.436   3.4361  0.66   0.50   -0.07 -0.26  -5.444004      3.730026 
1 1 1 -22 16 4  o 65.557  1.9959 61.336  145.500 145.500 49.251   3.6748  37.463   3.6748  -0.40  0.27   -0.01 0.03   8.990524       3.991714 
1 1 1 -22 16 5  o 64.895  1.8243 60.291  84.100  84.100  45.672   3.3407  38.991   3.3407  0.06   0.53   0.12  -0.03  5.147812       3.648653 
1 1 1 -22 16 6  o 80.474  1.7836 77.230  15.400  15.400  67.959   4.0565  62.089   4.0565  0.26   0.07   -0.05 -0.03  3.647186       3.567149 
1 1 1 -22 16 7  o 68.343  1.9690 65.579  45.400  45.400  65.096   3.6270  31.689   3.6270  3.11   3.15   0.00  -0.39  24.44045       3.938091 
1 1 1 -22 16 8  o 124.937 1.7567 121.803 159.700 159.700 150.617  6.2041  162.835  6.2041  -0.46  0.17   -0.09 0.07   -4.889427      3.513386 
1 1 1 -22 16 9  o 155.302 1.9997 151.413 310.800 310.800 249.501  8.7812  235.327  8.7812  0.37   -0.43  0.03  0.19   4.563370       3.999477 
1 1 1 -22 16 10 o 94.985  1.7471 92.529  255.900 255.900 99.552   4.6770  81.990   4.6770  -0.27  -1.06  0.14  -0.07  9.244873       3.494119 
1 1 1 -22 16 11 o 53.594  2.0542 49.578  81.100  81.100  26.057   3.1021  31.832   3.1021  0.15   0.95   0.37  -0.12  -5.387394      4.108355 
1 1 1 -22 16 12 o 33.951  4.0062 23.433  0.0000  0.0000  11.645   2.7203  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 16 13 f 31.980  4.3277 26.299  0.0000  0.0000  10.356   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 16 14 o 47.279  2.5461 38.508  309.800 309.800 20.092   3.3884  25.151   3.3884  0.29   -0.34  0.02  0.10   -5.349930      5.092156 
1 1 1 -22 16 15 o 135.639 2.0515 131.961 94.000  94.000  208.077  7.8267  163.312  7.8267  -0.27  3.91   0.68  0.10   16.50157       4.102923 
1 1 1 -22 16 16 o 40.702  3.4589 33.203  0.0000  0.0000  16.703   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 16 17 o 73.727  2.3492 70.448  254.000 254.000 47.963   4.8679  62.089   4.8679  -0.13  -0.47  0.03  -0.02  -9.580147      4.698375 
1 1 1 -22 16 18 o 19.726  7.0951 13.318  0.0000  0.0000  3.4839   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 16 19 o 33.181  6.2694 28.854  0.0000  0.0000  11.692   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 16 20 o 56.376  3.6401 51.910  0.0000  0.0000  32.118   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 16 21 f 65.089  3.8860 61.043  0.0000  0.0000  42.904   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 17 1  o 30.634  5.6659 24.938  0.0000  0.0000  9.8789   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 17 2  o 67.605  2.8485 64.270  144.500 144.500 48.774   5.4405  43.715   5.4405  -0.24  0.17   -0.03 0.09   3.741417       5.697029 
1 1 1 -22 17 3  o 73.337  1.7716 69.201  323.400 323.400 44.431   3.6270  64.523   3.6270  1.91   -1.42  -0.10 0.32   -13.69836      3.543280 
1 1 1 -22 17 4  o 58.787  2.2966 54.140  192.000 192.000 33.980   3.8179  35.650   3.8179  -0.12  -0.03  -0.09 -0.04  -1.420666      4.593292 
1 1 1 -22 17 5  o 52.277  2.2357 46.574  240.300 240.300 24.817   3.2930  30.353   3.2930  -0.11  -0.19  0.01  -0.02  -5.294914      4.471327 
1 1 1 -22 17 6  o 24.709  4.7081 17.107  0.0000  0.0000  6.3950   2.2430  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 17 7  o 23.913  4.8589 7.7918  0.0000  0.0000  6.0132   2.2430  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 17 8  o 20.948  5.7509 2.7099  0.0000  0.0000  4.6292   2.4817  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 17 9  o 80.827  1.7581 77.208  271.800 271.800 71.157   4.0088  60.276   4.0088  0.01   -0.32  0.02  0.00   6.731133       3.516228 
1 1 1 -22 17 10 o 61.533  2.1783 57.087  212.300 212.300 42.856   3.7702  33.645   3.7702  -0.53  -0.33  -0.04 -0.08  7.484417       4.356659 
1 1 1 -22 17 11 o 56.757  2.3488 51.848  339.600 339.600 31.880   3.7702  33.073   3.7702  0.05   -0.02  -0.03 0.03   -1.051060      4.697685 
1 1 1 -22 17 12 o 27.276  5.5294 15.656  0.0000  0.0000  7.8745   2.9112  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 17 13 o 60.408  2.3766 55.215  297.100 297.100 34.934   4.0565  38.752   4.0565  0.11   -0.22  0.05  0.07   -3.160118      4.753279 
1 1 1 -22 17 14 o 100.405 2.1011 97.615  246.600 246.600 98.932   5.9655  104.134  5.9655  -0.15  -0.34  0.18  -0.19  -2.590469      4.202279 
1 1 1 -22 17 15 o 132.125 2.1498 128.770 93.700  93.700  188.987  8.0176  163.169  8.0176  -0.03  0.41   0.02  0.00   9.770584       4.299700 
1 1 1 -22 17 16 o 111.901 2.2824 108.898 138.500 138.500 136.539  7.2063  116.399  7.2063  -0.58  0.51   -0.01 0.10   8.998871       4.564786 
1 1 1 -22 17 17 o 57.079  3.5535 48.956  0.0000  0.0000  32.930   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 18 1  o 66.362  2.9125 62.794  0.0000  0.0000  44.336   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 18 2  o 74.353  1.8167 72.155  287.200 287.200 53.212   3.8179  57.985   3.8179  0.06   -0.20  0.04  0.03   -3.209290      3.633436 
1 1 1 -22 18 3  o 85.181  1.8708 82.253  247.900 247.900 81.322   4.4861  65.048   4.4861  -0.33  -0.82  0.07  -0.07  9.552551       3.741599 
1 1 1 -22 18 4  o 79.646  1.9936 76.916  316.200 316.200 67.291   4.4861  60.466   4.4861  0.39   -0.37  -0.01 0.19   4.284302       3.987113 
1 1 1 -22 18 5  o 58.842  2.3033 55.979  356.000 356.000 38.609   3.8179  31.402   3.8179  0.50   -0.04  -0.09 0.01   6.123447       4.606684 
1 1 1 -22 18 6  o 17.026  5.4566 6.7372  0.0000  0.0000  2.9112   2.0999  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 18 7  o 22.506  5.6283 16.427  0.0000  0.0000  5.3928   2.5294  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 18 8  f 23.787  5.4335 14.975  0.0000  0.0000  6.0132   2.5294  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 18 9  o 73.977  1.9856 68.700  205.500 205.500 57.364   4.1520  52.831   4.1520  -0.04  -0.02  -0.00 -0.00  3.064301       3.971209 
1 1 1 -22 18 10 o 20.184  5.7501 5.4110  0.0000  0.0000  4.2952   2.4339  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -22 18 11 o 30.870  4.4060 24.101  0.0000  0.0000  9.6880   2.7203  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 0  1  o 54.350  2.7814 45.988  0.0000  0.0000  29.780   3.0066  29.780   3.0066  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  2  o 87.832  3.0782 65.891  0.0000  0.0000  77.456   5.3928  77.456   5.3928  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  3  o 17.397  8.5695 7.8859  0.0000  0.0000  4.4861   3.5316  4.4861   3.5316  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  4  f 110.881 3.4723 109.804 0.0000  0.0000  123.367  7.6836  123.367  7.6836  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  5  o 150.949 3.5930 150.939 0.0000  0.0000  228.360  10.833  228.360  10.833  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  6  o 141.995 3.1965 141.995 0.0000  0.0000  202.016  9.0676  202.016  9.0676  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  7  o 300.403 5.0870 300.403 0.0000  0.0000  904.180  30.543  904.180  30.543  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  8  o 37.305  4.0496 27.627  0.0000  0.0000  14.413   2.9589  14.413   2.9589  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  9  o 322.493 5.3752 322.493 0.0000  0.0000  1042.29  34.648  1042.29  34.648  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  10 o 215.893 3.5944 215.893 0.0000  0.0000  466.789  15.510  466.789  15.510  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  11 o 266.042 4.3707 266.042 0.0000  0.0000  709.084  23.242  709.084  23.242  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  12 f 22.570  6.9114 11.514  0.0000  0.0000  6.3473   2.7203  6.3473   2.7203  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  13 o 47.925  3.2161 39.580  0.0000  0.0000  23.289   3.0543  23.289   3.0543  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  14 o 107.245 3.0314 84.881  0.0000  0.0000  115.349  6.4905  115.349  6.4905  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  15 o 162.626 3.8786 161.606 0.0000  0.0000  265.155  12.599  265.155  12.599  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  16 o 196.613 4.0940 196.613 0.0000  0.0000  387.472  16.083  387.472  16.083  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  17 o 71.313  3.6678 24.863  0.0000  0.0000  51.303   5.2019  51.303   5.2019  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  18 o 141.982 3.1294 141.982 0.0000  0.0000  202.016  8.8767  202.016  8.8767  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  19 o 122.638 3.5282 122.629 0.0000  0.0000  150.904  8.6381  150.904  8.6381  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  20 o 30.260  10.631 17.058  0.0000  0.0000  12.074   5.8223  12.074   5.8223  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  21 o 234.184 4.3951 234.184 0.0000  0.0000  549.781  20.569  549.781  20.569  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  22 o 65.726  3.7653 64.568  0.0000  0.0000  43.668   4.9156  43.668   4.9156  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  23 o 10.978  7.6224 1.0914  0.0000  0.0000  -3.7702  5.4405  -3.7702  5.4405  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  24 o 30.365  9.0422 8.3868  0.0000  0.0000  11.406   4.7724  11.406   4.7724  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  25 o 342.467 5.8078 342.467 0.0000  0.0000  1177.02  39.754  1177.02  39.754  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  26 o 46.809  6.2144 33.516  0.0000  0.0000  22.430   5.7746  22.430   5.7746  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  27 o 120.008 3.6861 120.008 0.0000  0.0000  144.604  8.8290  144.604  8.8290  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  28 o 109.793 4.0107 109.792 0.0000  0.0000  121.219  8.7812  121.219  8.7812  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  29 o 34.505  12.421 5.4196  0.0000  0.0000  15.940   7.8267  15.940   7.8267  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  30 o 121.466 4.6907 121.466 0.0000  0.0000  148.613  11.358  148.613  11.358  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  31 o 18.581  10.693 6.6639  0.0000  0.0000  4.5815   6.2519  4.5815   6.2519  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  32 o 98.008  5.1428 98.008  0.0000  0.0000  97.262   10.022  97.262   10.022  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  33 o 29.122  15.731 16.816  0.0000  0.0000  12.885   12.599  12.885   12.599  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  34 o 39.609  16.701 28.505  0.0000  0.0000  23.146   13.267  23.146   13.267  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -21 0  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 0  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 0  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 0  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 0  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 0  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 0  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 1  1  o 139.610 1.6828 132.006 255.800 255.800 182.163  6.6336  208.268  6.6336  -0.62  -2.44  0.66  -0.36  -9.349274      3.365506 
1 1 1 -21 1  2  o 187.028 2.0056 181.005 228.100 228.100 329.010  10.595  371.675  10.595  -2.18  -2.43  0.10  -0.94  -11.40610      4.011195 
1 1 1 -21 1  3  o 90.247  1.4587 77.192  320.700 320.700 79.222   3.7225  83.756   3.7225  0.35   -0.29  -0.06 0.30   -2.511871      2.917490 
1 1 1 -21 1  4  o 262.192 2.4948 255.288 350.400 350.400 735.619  18.469  642.223  18.469  2.96   -0.50  -0.37 0.13   17.81064       4.989602 
1 1 1 -21 1  5  o 297.847 2.8608 290.339 72.200  72.200  884.279  24.101  892.345  24.101  0.04   0.12   0.11  -0.08  -1.353973      5.721687 
1 1 1 -21 1  6  o 283.428 2.6380 276.370 119.800 119.800 782.770  21.142  826.008  21.142  -0.57  1.00   0.17  0.28   -7.627686      5.275957 
1 1 1 -21 1  7  o 197.262 2.0984 192.320 147.900 147.900 366.616  11.692  412.909  11.692  -2.45  1.54   -0.32 0.65   -11.73369      4.196821 
1 1 1 -21 1  8  o 248.673 2.2120 242.365 52.000  52.000  614.400  15.558  623.467  15.558  0.09   0.11   0.02  -0.08  -1.823196      4.424057 
1 1 1 -21 1  9  o 137.769 1.5313 132.801 161.800 161.800 185.074  5.9655  194.762  5.9655  -0.21  0.07   -0.03 0.02   -3.516037      3.062586 
1 1 1 -21 1  10 o 203.216 1.8459 197.542 346.900 346.900 388.235  10.595  439.061  10.595  3.29   -0.76  -0.71 0.35   -12.50543      3.691763 
1 1 1 -21 1  11 o 82.057  1.2153 69.779  174.100 174.100 72.063   2.8157  62.805   2.8157  -2.41  0.25   -1.62 0.34   5.641510       2.430696 
1 1 1 -21 1  12 o 74.776  1.4006 66.044  158.300 158.300 59.035   2.9589  52.926   2.9589  -0.82  0.32   -0.32 0.30   4.084656       2.801161 
1 1 1 -21 1  13 o 221.119 1.8247 215.710 180.200 180.200 507.450  11.406  471.466  11.406  -1.36  -0.00  -0.30 -0.00  8.136810       3.649348 
1 1 1 -21 1  14 o 96.132  1.3555 88.677  3.4000  3.4000  100.793  3.6748  84.472   3.6748  2.04   0.12   -0.54 -0.06  8.489143       2.710903 
1 1 1 -21 1  15 o 44.099  2.1128 28.549  357.300 357.300 21.524   2.6248  17.515   2.6248  1.48   -0.07  -1.35 0.13   4.545250       4.225587 
1 1 1 -21 1  16 o 184.345 1.7800 179.949 357.600 357.600 368.096  9.2585  313.213  9.2585  3.53   -0.15  -0.65 0.05   14.88583       3.560035 
1 1 1 -21 1  17 o 356.294 3.0277 346.867 6.3000  6.3000  1320.29  30.496  1225.70  30.496  2.87   0.32   -0.81 -0.18  13.27402       6.055374 
1 1 1 -21 1  18 o 113.123 1.6869 101.155 346.300 346.300 122.078  5.3928  134.200  5.3928  0.57   -0.14  -0.12 0.06   -5.357826      3.373758 
1 1 1 -21 1  19 o 176.961 1.9070 172.738 147.600 147.600 315.313  9.5448  311.638  9.5448  -0.19  0.12   -0.24 0.50   1.038300       3.813998 
1 1 1 -21 1  20 o 218.442 2.1266 212.665 341.700 341.700 451.899  13.124  504.444  13.124  1.93   -0.64  -0.30 0.22   -12.02705      4.253176 
1 1 1 -21 1  21 o 81.945  1.9364 76.881  342.700 342.700 46.245   4.2952  92.107   4.2952  10.11  -3.15  -1.42 0.98   -27.98378      3.872849 
1 1 1 -21 1  22 o 175.836 1.8137 171.385 174.200 174.200 306.102  9.0199  312.879  9.0199  -0.18  0.02   -0.11 0.02   -1.927017      3.627398 
1 1 1 -21 1  23 o 99.559  1.7647 94.879  16.100  16.100  93.682   4.9633  104.897  4.9633  0.72   0.21   -0.17 -0.11  -5.632408      3.529361 
1 1 1 -21 1  24 o 120.408 1.7715 117.425 314.200 314.200 159.064  6.0132  131.814  6.0132  1.73   -1.77  0.01  0.55   11.31590       3.543059 
1 1 1 -21 1  25 o 215.306 2.2430 210.045 121.100 121.100 443.595  13.649  485.497  13.649  -0.98  1.63   0.24  0.45   -9.730743      4.486062 
1 1 1 -21 1  26 o 247.077 2.2549 240.779 74.600  74.600  587.531  15.749  636.019  15.749  0.34   1.21   0.22  -0.13  -9.812256      4.509839 
1 1 1 -21 1  27 o 57.802  2.6395 48.027  149.000 149.000 29.875   4.2952  37.320   4.2952  -0.86  0.52   -0.20 0.37   -6.440067      5.278928 
1 1 1 -21 1  28 o 236.223 2.2573 230.242 314.600 314.600 552.072  15.081  566.294  15.081  0.14   -0.14  0.00  0.07   -3.010223      4.514540 
1 1 1 -21 1  29 o 48.610  4.1029 42.790  40.100  40.100  31.689   5.4405  17.038   5.4405  0.97   0.82   -0.03 -0.19  15.07040       8.205893 
1 1 1 -21 1  30 o 175.920 2.3212 171.743 83.100  83.100  313.547  11.549  307.152  11.549  0.04   0.37   0.63  -0.16  1.817596       4.642380 
1 1 1 -21 1  31 o 74.276  2.3635 71.173  104.300 104.300 57.173   4.9633  53.546   4.9633  -0.10  0.40   0.39  0.21   2.441574       4.726948 
1 1 1 -21 1  32 o 100.937 3.2598 98.051  287.500 287.500 101.843  9.3062  103.370  9.3062  0.03   -0.08  0.21  0.15   -0.7565002     6.519555 
1 1 1 -21 1  33 o 52.032  7.7045 43.510  0.0000  0.0000  27.680   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 1  34 o 83.776  5.4118 79.001  0.0000  0.0000  71.061   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 1  35 o 69.415  7.8377 63.353  0.0000  0.0000  49.585   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 1  36 o 88.668  13.967 85.807  0.0000  0.0000  86.237   24.769  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 1  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 1  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 1  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 1  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 1  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 2  1  o 93.051  1.4350 84.786  299.100 299.100 92.632   3.7702  80.797   3.7702  0.38   -0.68  0.08  0.12   6.359734       2.870052 
1 1 1 -21 2  2  o 202.538 2.0563 194.432 224.800 224.800 354.733  11.692  470.321  11.692  -9.65  -9.57  -0.02 -2.66  -28.53490      4.112619 
1 1 1 -21 2  3  o 124.027 1.4829 114.578 196.900 196.900 152.526  5.2019  155.246  5.2019  -0.09  -0.03  -0.06 -0.04  -1.096642      2.965814 
1 1 1 -21 2  4  o 164.986 1.8312 155.345 136.400 136.400 264.630  8.5426  280.188  8.5426  -0.61  0.58   -0.02 0.35   -4.714966      3.662371 
1 1 1 -21 2  5  o 246.124 2.5777 239.923 54.100  54.100  602.373  17.944  610.534  17.944  0.05   0.07   0.01  -0.04  -1.657898      5.155424 
1 1 1 -21 2  6  o 134.213 1.6522 127.721 243.800 243.800 212.181  6.2041  150.856  6.2041  -5.82  -11.81 2.07  -2.70  22.84638       3.304437 
1 1 1 -21 2  7  o 76.996  1.4688 71.399  204.400 204.400 61.135   3.1975  57.508   3.1975  -0.47  -0.21  -0.30 -0.34  2.355331       2.937518 
1 1 1 -21 2  8  o 201.014 1.8555 196.606 198.400 198.400 414.054  10.547  394.726  10.547  -2.16  -0.72  -1.96 -1.47  4.807693       3.710914 
1 1 1 -21 2  9  o 83.844  1.4100 65.335  313.000 313.000 66.909   3.3407  73.829   3.3407  0.43   -0.47  0.02  0.23   -4.126709      2.819960 
1 1 1 -21 2  10 o 95.469  1.3548 89.348  130.100 130.100 105.518  3.6270  77.886   3.6270  -3.96  4.71   0.29  1.66   14.47188       2.709698 
1 1 1 -21 2  11 o 87.040  1.4022 78.295  30.300  30.300  84.424   3.4361  67.625   3.4361  2.90   1.70   -0.56 -1.00  9.650116       2.804404 
1 1 1 -21 2  12 o 416.250 3.1184 405.531 209.800 209.800 1681.70  36.700  1791.85  36.700  -1.85  -1.06  -0.23 -0.38  -13.23090      6.236763 
1 1 1 -21 2  13 o 61.109  1.6292 49.909  188.300 188.300 36.748   2.8157  37.988   2.8157  -0.50  -0.07  -2.39 -0.71  -1.015247      3.258461 
1 1 1 -21 2  14 o 339.733 2.5807 331.260 337.900 337.900 1221.64  24.769  1092.07  24.769  4.74   -1.92  -0.77 0.75   19.06946       5.161370 
1 1 1 -21 2  15 o 150.608 1.6476 145.970 216.900 216.900 219.053  7.0154  235.041  7.0154  -0.66  -0.50  -0.07 -0.26  -5.307678      3.295291 
1 1 1 -21 2  16 o 208.252 1.8961 202.975 297.100 297.100 426.796  11.167  441.448  11.167  0.03   -0.06  0.00  0.00   -3.517700      3.792240 
1 1 1 -21 2  17 o 193.043 1.8621 189.140 175.300 175.300 382.031  10.165  364.087  10.165  -1.68  0.14   -1.53 0.25   4.647720       3.724278 
1 1 1 -21 2  18 o 324.151 2.9543 316.013 149.000 149.000 1107.58  27.060  1000.25  27.060  -3.02  1.82   -0.36 0.69   16.55579       5.908577 
1 1 1 -21 2  19 o 76.294  2.1524 72.729  32.900  32.900  52.926   4.6292  63.903   4.6292  2.73   1.76   -1.08 -2.40  -7.193611      4.304812 
1 1 1 -21 2  20 o 202.661 1.8910 197.490 11.300  11.300  395.299  10.833  427.321  10.833  0.81   0.16   -0.12 -0.05  -7.900574      3.782028 
1 1 1 -21 2  21 o 235.404 2.0577 230.079 82.400  82.400  539.903  13.697  569.969  13.697  0.27   2.02   1.23  -0.34  -6.386108      4.115395 
1 1 1 -21 2  22 o 165.937 1.8726 161.769 322.400 322.400 289.208  8.7812  262.387  8.7812  1.53   -1.18  -0.17 0.65   8.081665       3.745270 
1 1 1 -21 2  23 o 170.094 1.7572 165.656 16.200  16.200  303.048  8.4472  276.418  8.4472  2.14   0.62   -0.78 -0.49  7.828064       3.514416 
1 1 1 -21 2  24 o 244.151 2.1245 237.682 176.900 176.900 561.999  14.651  632.964  14.651  -3.06  0.17   -0.57 0.06   -14.53317      4.248929 
1 1 1 -21 2  25 o 128.818 1.8502 125.494 237.100 237.100 154.817  6.7291  177.820  6.7291  -2.14  -3.32  0.95  -2.10  -8.928474      3.700388 
1 1 1 -21 2  26 o 149.862 1.8245 145.375 71.900  71.900  231.271  7.7313  218.529  7.7313  0.10   0.31   0.07  -0.05  4.251358       3.649023 
1 1 1 -21 2  27 o 243.765 2.1876 237.694 263.000 263.000 583.904  15.081  606.716  15.081  -0.07  -0.56  0.22  -0.05  -4.679123      4.375203 
1 1 1 -21 2  28 o 173.822 2.0685 169.362 346.200 346.200 292.740  10.165  312.784  10.165  0.81   -0.20  -0.27 0.14   -5.765686      4.136903 
1 1 1 -21 2  29 o 156.025 2.1632 152.189 36.800  36.800  239.336  9.5448  248.643  9.5448  0.37   0.28   -0.10 -0.35  -2.982269      4.326310 
1 1 1 -21 2  30 o 97.201  2.4205 92.809  178.000 178.000 103.609  6.6336  86.333   6.6336  -1.31  0.05   -0.35 0.02   8.886772       4.840911 
1 1 1 -21 2  31 o 99.108  2.3017 94.884  216.000 216.000 104.707  6.4428  92.537   6.4428  -0.68  -0.49  -0.09 -0.28  6.139565       4.603326 
1 1 1 -21 2  32 o 92.835  2.9679 89.843  247.100 247.100 92.776   7.7790  80.845   7.7790  -0.11  -0.26  0.03  -0.03  6.425926       5.935795 
1 1 1 -21 2  33 o 60.156  6.0294 53.785  0.0000  0.0000  36.700   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 2  34 o 127.898 3.2513 124.837 136.600 136.600 145.177  11.692  186.219  11.692  -1.78  1.68   -0.02 0.43   -16.04504      6.502621 
1 1 1 -21 2  35 o 82.668  7.8224 79.553  0.0000  0.0000  70.393   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 2  36 o 100.107 11.465 95.398  0.0000  0.0000  106.997  22.955  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 2  37 o 46.172  17.333 40.265  0.0000  0.0000  22.764   21.667  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 2  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 2  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 2  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 2  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 3  1  o 227.081 2.3346 221.123 188.400 188.400 495.615  14.985  537.087  14.985  -1.41  -0.21  -0.30 -0.09  -9.131592      4.669115 
1 1 1 -21 3  2  o 155.934 1.7966 149.777 328.400 328.400 248.881  7.9222  237.761  7.9222  0.58   -0.36  -0.18 0.35   3.565521       3.593149 
1 1 1 -21 3  3  o 175.542 1.9705 168.947 208.700 208.700 344.711  9.7357  274.032  9.7357  -7.96  -4.36  -1.25 -1.95  20.13170       3.941067 
1 1 1 -21 3  4  o 333.009 3.0857 325.151 60.000  60.000  1110.06  29.064  1111.59  29.064  0.03   0.05   0.64  -1.11  -0.2293091     6.171402 
1 1 1 -21 3  5  o 183.013 1.8617 176.882 25.600  25.600  283.672  9.5448  390.908  9.5448  14.68  7.03   -2.12 -2.64  -29.29742      3.723484 
1 1 1 -21 3  6  o 189.172 1.9638 184.903 218.400 218.400 374.825  10.499  341.800  10.499  -2.00  -1.58  -0.22 -0.94  8.728836       3.927668 
1 1 1 -21 3  7  f 51.604  1.8317 34.963  224.700 224.700 25.819   2.6725  27.489   2.6725  -0.16  -0.16  -0.00 -0.22  -1.618423      3.663434 
1 1 1 -21 3  8  o 335.491 3.0227 327.054 236.100 236.100 1116.74  28.682  1138.70  28.682  -0.31  -0.47  0.18  -0.45  -3.271790      6.045497 
1 1 1 -21 3  9  o 251.927 2.1883 242.716 35.200  35.200  685.365  15.558  587.197  15.558  7.93   5.59   -1.03 -2.88  19.48349       4.376628 
1 1 1 -21 3  10 o 190.270 1.7870 183.423 42.700  42.700  392.721  9.5925  333.066  9.5925  5.47   5.06   -0.19 -2.41  15.67647       3.574001 
1 1 1 -21 3  11 o 257.368 2.1578 250.712 227.000 227.000 641.125  15.701  685.365  15.701  -1.07  -1.15  0.03  -0.41  -8.594727      4.315639 
1 1 1 -21 3  12 o 169.999 1.7681 164.700 29.500  29.500  302.762  8.4949  275.941  8.4949  1.38   0.78   -0.22 -0.37  7.888565       3.536288 
1 1 1 -21 3  13 o 121.025 1.4703 115.170 33.100  33.100  131.193  5.0110  162.739  5.0110  2.79   1.82   -0.28 -0.63  -13.03271      2.940540 
1 1 1 -21 3  14 o 156.118 1.5894 149.476 43.300  43.300  235.996  7.0154  251.888  7.0154  0.64   0.60   -0.02 -0.33  -5.089767      3.178770 
1 1 1 -21 3  15 o 90.865  1.4856 79.732  235.200 235.200 82.849   3.8179  82.372   3.8179  -0.05  -0.07  0.37  -1.00  0.2626190      2.971112 
1 1 1 -21 3  16 o 224.032 2.0314 216.891 30.700  30.700  461.110  12.838  545.582  12.838  6.10   3.63   -0.85 -1.55  -18.85254      4.062728 
1 1 1 -21 3  17 o 237.442 2.1319 231.525 76.000  76.000  563.717  14.317  565.244  14.317  0.01   0.06   0.36  -0.19  -0.3216095     4.263701 
1 1 1 -21 3  18 o 154.921 1.6904 150.831 212.000 212.000 254.703  7.3972  226.117  7.3972  -2.74  -1.71  -0.60 -1.24  9.226257       3.380825 
1 1 1 -21 3  19 o 351.775 2.9355 342.853 193.700 193.700 1240.30  29.207  1240.97  29.207  -0.00  -0.00  -0.02 -0.01  -0.9497070E-01 5.870957 
1 1 1 -21 3  20 o 170.620 1.8197 165.499 7.9000  7.9000  294.219  8.7812  288.587  8.7812  0.29   0.04   -0.35 -0.10  1.650284       3.639362 
1 1 1 -21 3  21 o 187.375 1.9757 182.719 234.500 234.500 327.483  10.452  376.352  10.452  -2.53  -3.54  0.44  -1.29  -13.04054      3.951338 
1 1 1 -21 3  22 o 121.190 1.7831 118.825 203.300 203.300 141.406  6.1087  152.717  6.1087  -2.31  -0.99  -2.30 -2.42  -4.666481      3.566213 
1 1 1 -21 3  23 o 201.825 1.8728 197.348 61.700  61.700  412.957  10.690  402.600  10.690  0.40   0.75   0.72  -1.09  2.565628       3.745613 
1 1 1 -21 3  24 o 62.928  2.6990 58.361  218.600 218.600 24.626   4.4861  58.319   4.4861  -2.56  -2.04  -0.05 -0.23  -26.77133      5.397926 
1 1 1 -21 3  25 o 166.434 1.9781 162.283 11.300  11.300  266.396  9.3062  288.540  9.3062  0.70   0.14   -0.15 -0.06  -6.652466      3.956170 
1 1 1 -21 3  26 o 188.340 2.0312 182.710 20.000  20.000  306.436  10.738  407.659  10.738  8.55   3.12   -1.27 -1.07  -26.87241      4.062389 
1 1 1 -21 3  27 o 131.218 1.9990 127.738 49.600  49.600  157.490  7.3972  188.081  7.3972  2.23   2.63   0.20  -1.24  -11.65661      3.998039 
1 1 1 -21 3  28 o 81.856  2.5191 79.262  207.300 207.300 86.190   5.6792  50.540   5.6792  -4.52  -2.33  -0.52 -0.74  21.77586       5.038222 
1 1 1 -21 3  29 o 44.280  6.4128 24.833  0.0000  0.0000  19.805   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 3  30 o 37.394  6.8954 21.621  0.0000  0.0000  14.604   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 3  31 o 201.618 2.3183 196.567 1.8000  1.8000  413.720  13.220  402.028  13.220  0.29   0.01   -0.15 -0.01  2.899643       4.636666 
1 1 1 -21 3  32 o 18.794  8.2716 7.8463  0.0000  0.0000  -1.4317  6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 3  33 o 118.161 2.6132 115.196 234.700 234.700 139.307  8.7335  141.502  8.7335  -0.03  -0.05  0.02  -0.06  -0.9289551     5.226465 
1 1 1 -21 3  34 o 109.845 6.4084 106.303 0.0000  0.0000  122.842  14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 3  35 o 60.751  18.321 56.160  0.0000  0.0000  44.383   24.101  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 3  36 o 45.226  18.492 38.174  0.0000  0.0000  16.703   26.582  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 3  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 3  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 3  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 3  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 3  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 4  1  o 93.294  1.5210 89.558  229.400 229.400 92.012   4.0088  82.276   4.0088  -1.72  -2.01  0.39  -2.49  5.217789       3.042004 
1 1 1 -21 4  2  o 254.175 2.5247 247.588 245.400 245.400 677.539  18.135  616.881  18.135  -0.69  -1.52  0.18  -0.21  11.93221       5.049322 
1 1 1 -21 4  3  o 142.549 1.5934 137.921 197.000 197.000 226.403  6.3950  181.447  6.3950  -4.43  -1.36  -0.72 -0.49  15.76865       3.186820 
1 1 1 -21 4  4  o 158.675 1.6484 154.153 89.100  89.100  247.497  7.3972  256.374  7.3972  0.01   0.41   0.22  -0.01  -2.797134      3.296832 
1 1 1 -21 4  5  o 158.167 1.6535 153.503 235.600 235.600 249.358  7.3972  251.267  7.3972  -0.09  -0.14  0.29  -0.74  -0.6034698     3.307042 
1 1 1 -21 4  6  o 135.419 1.6135 130.473 13.500  13.500  202.446  6.1564  165.459  6.1564  2.78   0.67   -0.39 -0.20  13.65614       3.226917 
1 1 1 -21 4  7  o 172.214 1.8605 166.467 37.600  37.600  347.240  8.9721  250.313  8.9721  11.14  8.56   -0.70 -2.64  28.14165       3.721055 
1 1 1 -21 4  8  o 84.053  1.5262 80.750  261.400 261.400 68.484   3.6270  72.922   3.6270  -0.18  -1.17  1.87  -0.58  -2.640198      3.052406 
1 1 1 -21 4  9  o 137.767 1.5309 133.581 28.300  28.300  190.085  5.9655  189.703  5.9655  0.03   0.02   -0.34 -0.52  0.1385651      3.061885 
1 1 1 -21 4  10 o 142.777 1.4502 136.781 125.200 125.200 230.126  5.8223  179.347  5.8223  -4.84  6.87   0.72  2.02   17.78242       2.900363 
1 1 1 -21 4  11 o 236.880 2.1868 230.823 257.800 257.800 567.248  14.651  556.224  14.651  -0.15  -0.67  0.98  -0.45  2.326965       4.373694 
1 1 1 -21 4  12 o 45.827  2.1463 36.609  44.000  44.000  18.660   2.7680  23.528   2.7680  1.22   1.18   -0.05 -1.31  -5.311104      4.292558 
1 1 1 -21 4  13 o 48.642  2.7560 45.522  255.200 255.200 42.093   3.1975  10.547   3.1975  -2.92  -11.02 1.71  -0.97  32.42659       5.512081 
1 1 1 -21 4  14 o 69.336  1.5829 19.698  262.100 262.100 50.253   3.1021  46.006   3.1021  -0.23  -1.67  3.12  -0.88  3.062927       3.165866 
1 1 1 -21 4  15 o 368.309 3.0147 359.002 211.900 211.900 1381.99  31.402  1337.85  31.402  -0.45  -0.28  -0.06 -0.12  5.992889       6.029464 
1 1 1 -21 4  16 o 259.826 2.2407 253.257 344.400 344.400 687.322  16.465  664.796  16.465  0.39   -0.11  -0.10 0.06   4.334747       4.481306 
1 1 1 -21 4  17 o 124.505 1.5858 120.326 278.900 278.900 123.558  5.4883  190.276  5.4883  1.70   -10.87 1.74  0.56   -26.79332      3.171678 
1 1 1 -21 4  18 o 90.727  1.8095 86.590  240.900 240.900 56.362   4.4383  113.345  4.4383  -7.92  -14.24 1.64  -2.65  -31.40314      3.618938 
1 1 1 -21 4  19 o 150.557 1.6943 146.800 74.700  74.700  239.814  7.2063  214.281  7.2063  0.69   2.53   0.93  -0.55  8.479279       3.388548 
1 1 1 -21 4  20 o 280.863 2.4826 273.891 225.400 225.400 759.004  19.710  822.143  19.710  -2.53  -2.56  0.02  -1.49  -11.24014      4.965222 
1 1 1 -21 4  21 o 199.105 1.9592 194.038 148.600 148.600 378.786  11.024  415.390  11.024  -0.82  0.50   -0.06 0.12   -9.192230      3.918307 
1 1 1 -21 4  22 o 213.964 2.1146 208.664 95.700  95.700  441.018  12.790  476.143  12.790  -0.13  1.28   0.31  0.06   -8.208115      4.229172 
1 1 1 -21 4  23 o 36.572  4.5777 5.7173  55.300  55.300  12.790   4.6292  14.604   4.6292  0.12   0.17   0.05  -0.13  -3.058678      9.155401 
1 1 1 -21 4  24 o 222.555 2.1856 217.559 229.000 229.000 521.815  13.745  470.941  13.745  -2.59  -2.97  0.25  -1.78  11.42950       4.371266 
1 1 1 -21 4  25 o 93.518  1.8249 87.490  24.300  24.300  82.229   4.8201  93.062   4.8201  0.79   0.36   -0.20 -0.23  -5.792122      3.649835 
1 1 1 -21 4  26 o 170.025 1.9042 165.300 215.300 215.300 322.328  9.1153  258.378  9.1153  -3.78  -2.68  -0.28 -0.80  18.80609       3.808338 
1 1 1 -21 4  27 o 237.920 2.7162 231.896 134.100 134.100 565.769  18.278  569.826  18.278  -0.03  0.03   0.00  0.06   -0.8524933     5.432410 
1 1 1 -21 4  28 o 163.089 2.0284 159.021 249.700 249.700 259.046  9.3539  274.032  9.3539  -0.16  -0.42  0.11  -0.09  -4.594238      4.056804 
1 1 1 -21 4  29 o 107.449 2.7483 104.529 6.3000  6.3000  117.640  8.3517  114.204  8.3517  0.21   0.02   -0.29 -0.07  1.598961       5.496579 
1 1 1 -21 4  30 o 87.321  2.5960 84.950  245.100 245.100 53.546   6.1564  103.609  6.1564  -2.53  -5.47  0.49  -0.57  -28.66587      5.191928 
1 1 1 -21 4  31 o 42.482  6.7404 33.480  0.0000  0.0000  18.326   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 4  32 o 104.108 2.9673 100.227 76.300  76.300  112.963  8.7335  105.327  8.7335  0.07   0.29   0.11  -0.06  3.667274       5.934618 
1 1 1 -21 4  33 o 105.899 2.7266 103.088 310.400 310.400 98.455   8.1131  128.235  8.1131  0.89   -1.04  0.02  0.14   -14.06043      5.453194 
1 1 1 -21 4  34 o 123.924 6.0077 120.787 0.0000  0.0000  156.201  14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 4  35 o 78.760  6.8472 75.721  0.0000  0.0000  63.473   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 4  36 o 115.606 6.8940 112.680 0.0000  0.0000  137.493  15.940  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 4  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 4  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 4  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 4  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 5  1  o 280.967 3.3571 273.928 356.100 356.100 800.428  26.678  782.388  26.678  0.27   -0.02  -0.13 0.02   3.210297       6.714298 
1 1 1 -21 5  2  o 105.350 1.7747 97.385  191.500 191.500 96.116   5.2496  127.089  5.2496  -4.12  -0.84  -0.80 -0.34  -14.69998      3.549387 
1 1 1 -21 5  3  o 104.548 1.7021 90.968  117.800 117.800 121.553  5.0110  97.834   5.0110  -1.33  2.53   0.37  0.55   11.34353       3.404193 
1 1 1 -21 5  4  o 203.243 2.2103 198.135 56.000  56.000  434.003  12.695  393.533  12.695  0.60   0.89   0.05  -0.13  9.956085       4.420590 
1 1 1 -21 5  5  o 302.947 2.7292 295.470 292.500 292.500 913.105  23.385  925.465  23.385  0.19   -0.45  0.61  0.61   -2.040039      5.458323 
1 1 1 -21 5  6  o 124.402 1.5480 118.608 140.500 140.500 163.550  5.4405  146.370  5.4405  -0.96  0.79   -0.06 0.32   6.905281       3.095996 
1 1 1 -21 5  7  o 346.297 3.1729 337.365 240.600 240.600 1168.86  31.068  1235.34  31.068  -0.73  -1.29  0.22  -0.36  -9.598633      6.345705 
1 1 1 -21 5  8  o 200.404 1.8692 195.449 30.000  30.000  399.116  10.595  404.748  10.595  0.18   0.10   -0.12 -0.20  -1.405014      3.738333 
1 1 1 -21 5  9  o 246.616 2.2546 240.177 301.000 301.000 649.763  15.701  569.348  15.701  1.25   -2.07  0.14  0.26   16.30368       4.509297 
1 1 1 -21 5  10 o 284.416 2.5350 277.589 260.600 260.600 846.148  20.378  774.896  20.378  -0.56  -3.40  1.06  -0.36  12.52603       5.070056 
1 1 1 -21 5  11 o 190.129 1.8835 184.149 64.200  64.200  318.081  10.070  408.327  10.070  4.52   9.35   1.41  -1.78  -23.73289      3.767006 
1 1 1 -21 5  12 o 203.139 1.9901 197.679 282.200 282.200 447.222  11.406  380.266  11.406  0.81   -3.75  0.61  0.27   16.48058       3.980156 
1 1 1 -21 5  13 o 194.238 2.0594 189.547 211.900 211.900 388.474  11.311  367.094  11.311  -0.94  -0.59  -0.23 -0.46  5.503662       4.118769 
1 1 1 -21 5  14 o 110.774 1.5828 107.015 243.000 243.000 104.707  4.9156  142.313  4.9156  -2.65  -5.20  0.75  -1.04  -16.97453      3.165566 
1 1 1 -21 5  15 o 124.039 1.5379 116.860 248.700 248.700 130.621  5.3451  179.204  5.3451  -2.84  -7.28  1.25  -1.15  -19.58383      3.075722 
1 1 1 -21 5  16 o 283.663 2.3663 275.518 85.900  85.900  866.526  18.946  747.550  18.946  0.64   8.83   2.46  -0.36  20.97137       4.732607 
1 1 1 -21 5  17 o 117.997 1.5883 113.379 228.700 228.700 117.831  5.2496  162.644  5.2496  -4.89  -5.56  0.21  -1.63  -18.98900      3.176629 
1 1 1 -21 5  18 o 257.431 2.1184 250.876 329.200 329.200 636.448  15.415  691.283  15.415  1.43   -0.85  -0.15 0.28   -10.65042      4.236849 
1 1 1 -21 5  19 o 60.580  2.1890 53.971  287.400 287.400 45.815   3.6748  28.682   3.6748  0.61   -1.94  0.22  0.16   14.14074       4.378017 
1 1 1 -21 5  20 o 212.375 2.0127 206.295 75.100  75.100  399.785  12.026  506.496  12.026  2.10   7.92   1.14  -0.65  -25.12329      4.025323 
1 1 1 -21 5  21 o 93.201  1.8113 87.266  251.500 251.500 90.103   4.7724  83.851   4.7724  -0.31  -0.92  0.78  -0.59  3.353951       3.622524 
1 1 1 -21 5  22 f 204.426 2.1472 199.554 104.500 104.500 402.314  12.408  435.053  12.408  -0.51  1.96   0.73  0.40   -8.007462      4.294465 
1 1 1 -21 5  23 o 286.173 2.7181 278.916 203.500 203.500 821.713  22.001  819.995  22.001  -0.02  -0.01  -0.06 -0.06  0.3001709      5.436189 
1 1 1 -21 5  24 o 79.324  1.9161 69.608  347.200 347.200 59.941   4.2952  66.146   4.2952  0.05   -0.01  -0.00 0.00   -3.910637      3.832277 
1 1 1 -21 5  25 o 164.493 1.8268 160.421 294.200 294.200 260.908  8.4949  281.095  8.4949  0.32   -0.71  0.15  0.16   -6.136230      3.653611 
1 1 1 -21 5  26 o 87.576  2.1647 80.898  135.200 135.200 84.042   5.3451  69.964   5.3451  -0.95  0.95   -0.00 0.42   8.037918       4.329393 
1 1 1 -21 5  27 o 68.747  2.8760 56.319  82.500  82.500  50.492   5.5837  44.479   5.5837  0.05   0.38   0.14  -0.04  4.373436       5.751900 
1 1 1 -21 5  28 o 234.193 2.4652 228.173 86.600  86.600  570.255  16.322  530.453  16.322  0.06   1.03   0.24  -0.03  8.497650       4.930485 
1 1 1 -21 5  29 o 154.826 2.2375 150.834 213.200 213.200 225.353  9.7834  255.896  9.7834  -0.73  -0.48  -0.05 -0.11  -9.863800      4.475019 
1 1 1 -21 5  30 o 107.945 2.3339 102.516 15.500  15.500  125.801  7.1109  108.381  7.1109  1.46   0.40   -0.48 -0.29  8.068626       4.667861 
1 1 1 -21 5  31 o 25.978  8.2612 12.277  0.0000  0.0000  6.8245   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 5  32 o 93.537  3.4570 90.143  323.700 323.700 96.832   9.1153  80.272   9.1153  0.73   -0.54  -0.07 0.22   8.852242       6.914032 
1 1 1 -21 5  33 f 88.792  5.5898 85.910  0.0000  0.0000  79.938   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 5  34 o 103.528 6.4307 100.906 0.0000  0.0000  109.384  13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 5  35 o 28.137  11.953 20.640  0.0000  0.0000  1.9090   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 5  36 o 36.321  12.299 25.470  0.0000  0.0000  13.935   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 5  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 5  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 5  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 5  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 6  1  o 161.770 2.2032 151.002 132.100 132.100 276.418  10.070  247.927  10.070  -0.85  0.94   0.03  0.25   8.806076       4.406446 
1 1 1 -21 6  2  o 174.978 2.2210 170.304 317.800 317.800 288.015  10.977  325.574  10.977  2.07   -1.88  -0.08 0.84   -10.73248      4.442023 
1 1 1 -21 6  3  o 173.567 1.9243 168.844 138.100 138.100 352.299  9.3539  254.656  9.3539  -8.64  7.74   -0.21 1.90   28.12845       3.848515 
1 1 1 -21 6  4  o 117.951 1.4624 109.076 3.4000  3.4000  128.569  4.8679  150.235  4.8679  2.24   0.13   -0.57 -0.07  -9.184616      2.924882 
1 1 1 -21 6  5  o 191.074 1.8726 185.961 118.100 118.100 375.302  10.118  355.592  10.118  -0.20  0.38   0.05  0.07   5.157715       3.745215 
1 1 1 -21 6  6  o 106.647 1.3858 102.569 287.000 287.000 129.571  4.1520  99.027   4.1520  1.21   -3.94  0.70  0.48   14.31979       2.771593 
1 1 1 -21 6  7  o 220.325 2.3301 214.095 305.000 305.000 538.375  14.460  436.389  14.460  3.46   -4.94  0.32  0.88   23.14458       4.660152 
1 1 1 -21 6  8  o 100.779 1.4422 88.996  150.700 150.700 95.066   4.1043  108.381  4.1043  -0.68  0.38   -0.07 0.12   -6.606056      2.884370 
1 1 1 -21 6  9  o 227.792 2.3269 222.174 98.500  98.500  502.153  14.985  537.325  14.985  -0.31  2.08   0.97  0.30   -7.720367      4.653733 
1 1 1 -21 6  10 o 484.043 4.9479 471.704 103.800 103.800 2424.96  67.720  2291.61  67.720  -0.35  1.41   0.32  0.17   13.77374       9.895852 
1 1 1 -21 6  11 o 119.926 1.6748 115.573 236.600 236.600 148.088  5.6792  139.832  5.6792  -0.23  -0.36  0.07  -0.16  3.442230       3.349582 
1 1 1 -21 6  12 o 89.782  1.8799 84.490  96.400  96.400  82.944   4.7724  78.458   4.7724  -0.07  0.67   0.85  0.19   2.498299       3.759736 
1 1 1 -21 6  13 o 137.921 1.6761 134.227 87.300  87.300  192.328  6.5382  188.415  6.5382  0.01   0.26   0.37  -0.04  1.418716       3.352210 
1 1 1 -21 6  14 o 50.194  2.3246 32.373  358.800 358.800 27.203   3.2930  23.337   3.2930  0.28   -0.01  -0.07 0.00   3.850712       4.649206 
1 1 1 -21 6  15 o 215.229 2.1247 209.616 89.900  89.900  470.082  12.933  457.674  12.933  0.00   0.72   0.80  -0.00  2.882568       4.249324 
1 1 1 -21 6  16 o 36.723  3.0023 32.770  286.800 286.800 23.194   2.6248  6.6814   2.6248  0.80   -2.63  0.21  0.14   22.82010       6.004645 
1 1 1 -21 6  17 o 229.434 2.0907 223.569 316.100 316.100 500.148  13.554  554.697  13.554  0.86   -0.83  -0.00 0.13   -11.88768      4.181394 
1 1 1 -21 6  18 o 108.010 1.5278 103.500 97.800  97.800  100.125  4.6292  134.630  4.6292  -0.46  3.35   0.46  0.13   -15.97286      3.055598 
1 1 1 -21 6  19 o 303.902 2.4332 296.091 84.000  84.000  889.911  20.903  961.115  20.903  0.20   1.93   0.38  -0.08  -11.71500      4.866366 
1 1 1 -21 6  20 o 126.784 1.7091 121.505 292.100 292.100 176.293  6.1087  146.179  6.1087  0.68   -1.67  0.19  0.18   11.87601       3.418189 
1 1 1 -21 6  21 o 128.679 1.7966 125.550 98.200  98.200  162.787  6.5382  168.752  6.5382  -0.05  0.33   0.23  0.07   -2.317993      3.593261 
1 1 1 -21 6  22 o 128.607 1.7187 116.329 347.000 347.000 164.553  6.2519  166.557  6.2519  0.05   -0.01  -0.05 0.02   -0.7792664     3.437428 
1 1 1 -21 6  23 o 83.771  1.8484 77.843  115.200 115.200 81.179   4.3429  60.132   4.3429  -0.89  1.90   0.25  0.30   12.56181       3.696882 
1 1 1 -21 6  24 o 113.079 2.1061 109.376 324.100 324.100 121.506  6.7291  134.820  6.7291  0.95   -0.69  -0.18 0.55   -5.887451      4.212106 
1 1 1 -21 6  25 o 132.818 1.9207 129.488 280.100 280.100 166.652  7.2063  186.983  7.2063  0.25   -1.38  0.44  0.16   -7.653488      3.841343 
1 1 1 -21 6  26 o 81.514  2.8789 74.931  100.800 100.800 69.343   6.6336  64.093   6.6336  -0.04  0.20   0.07  0.03   3.220093       5.757841 
1 1 1 -21 6  27 o 120.045 1.9106 116.679 153.600 153.600 125.514  6.4428  164.553  6.4428  -2.99  1.49   -0.36 0.47   -16.25986      3.821224 
1 1 1 -21 6  28 o 52.957  2.9922 46.374  179.000 179.000 22.001   4.3906  35.125   4.3906  -1.73  0.03   -0.38 0.01   -12.39123      5.984418 
1 1 1 -21 6  29 o 99.604  2.3352 96.883  312.000 312.000 112.724  6.5382  87.192   6.5382  2.32   -2.58  0.12  1.15   12.81689       4.670498 
1 1 1 -21 6  30 o 26.695  8.2710 10.384  0.0000  0.0000  7.3018   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 6  31 o 36.861  7.9930 29.432  0.0000  0.0000  14.460   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 6  32 o 49.648  6.4885 39.702  0.0000  0.0000  25.103   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 6  33 o 74.502  3.4502 70.637  150.300 150.300 65.000   7.2063  47.963   7.2063  -1.88  1.07   -0.36 0.61   11.43423       6.900346 
1 1 1 -21 6  34 o 91.165  5.8369 86.923  0.0000  0.0000  84.615   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 6  35 o 24.224  11.229 11.717  0.0000  0.0000  -8.8767  12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 6  36 o 54.100  12.835 51.093  0.0000  0.0000  33.645   13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 6  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 6  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 6  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 7  1  o 302.849 3.3937 295.458 147.100 147.100 941.310  29.064  898.501  29.064  -0.93  0.61   -0.20 0.45   7.067657       6.787391 
1 1 1 -21 7  2  o 82.072  1.4313 76.540  320.900 320.900 57.412   3.2930  78.172   3.2930  0.94   -0.77  -0.02 0.09   -12.64737      2.862505 
1 1 1 -21 7  3  o 148.959 1.8140 144.992 169.600 169.600 233.132  7.6359  211.275  7.6359  -1.17  0.21   -0.28 0.11   7.336807       3.628035 
1 1 1 -21 7  4  o 76.652  1.7084 67.692  287.000 287.000 67.625   3.6748  50.588   3.6748  0.50   -1.62  0.22  0.15   11.11356       3.416784 
1 1 1 -21 7  5  o 178.269 1.8369 173.806 336.700 336.700 328.198  9.2585  308.107  9.2585  0.86   -0.37  -0.22 0.24   5.635254       3.673759 
1 1 1 -21 7  6  o 83.089  1.5449 71.652  280.700 280.700 72.731   3.6270  65.525   3.6270  0.09   -0.46  0.12  0.05   4.336494       3.089828 
1 1 1 -21 7  7  o 96.150  1.4676 90.523  191.600 191.600 79.842   3.9611  106.091  3.9611  -5.55  -1.14  -1.66 -0.71  -13.64960      2.935184 
1 1 1 -21 7  8  o 96.380  1.5066 89.893  145.100 145.100 96.975   4.1043  89.005   4.1043  -0.38  0.26   -0.04 0.12   4.134636       3.013243 
1 1 1 -21 7  9  o 249.366 3.3908 242.996 37.000  37.000  672.719  23.862  576.650  23.862  1.59   1.20   -0.06 -0.20  19.26257       6.781533 
1 1 1 -21 7  10 o 157.829 2.2026 153.896 2.6000  2.6000  244.395  9.8312  254.512  9.8312  0.29   0.01   -0.11 -0.01  -3.205215      4.405242 
1 1 1 -21 7  11 o 254.445 3.2601 248.066 14.700  14.700  612.109  23.433  687.656  23.433  2.13   0.56   -0.36 -0.21  -14.84547      6.520249 
1 1 1 -21 7  12 o 56.101  2.5579 48.945  309.800 309.800 32.786   4.0565  30.305   4.0565  0.10   -0.12  0.01  0.08   2.211754       5.115890 
1 1 1 -21 7  13 o 156.382 2.0760 152.156 197.100 197.100 263.485  9.1630  226.928  9.1630  -2.42  -0.74  -0.49 -0.33  11.68826       4.151914 
1 1 1 -21 7  14 o 250.870 2.4577 244.297 201.800 201.800 596.217  17.419  665.703  17.419  -2.38  -0.95  -0.36 -0.34  -13.84906      4.915452 
1 1 1 -21 7  15 o 117.078 1.4556 112.671 213.200 213.200 136.348  4.8201  137.970  4.8201  -0.06  -0.04  -0.04 -0.09  -0.6929626     2.911213 
1 1 1 -21 7  16 o 250.436 2.4324 243.997 58.600  58.600  635.732  17.228  620.843  17.228  0.21   0.34   0.12  -0.23  2.972794       4.864702 
1 1 1 -21 7  17 o 196.507 2.0866 191.620 163.700 163.700 381.984  11.597  391.337  11.597  -0.31  0.09   -0.19 0.12   -2.380035      4.173244 
1 1 1 -21 7  18 o 153.847 1.6451 150.066 195.700 195.700 237.904  7.1586  235.852  7.1586  -0.12  -0.03  -0.34 -0.20  0.6669312      3.290245 
1 1 1 -21 7  19 o 137.064 1.8126 132.693 67.800  67.800  175.720  7.0154  200.823  7.0154  0.61   1.50   0.26  -0.25  -9.157333      3.625289 
1 1 1 -21 7  20 o 149.497 1.8227 142.367 210.200 210.200 244.395  7.6836  203.973  7.6836  -2.35  -1.37  -0.23 -0.41  13.51949       3.645437 
1 1 1 -21 7  21 o 201.679 1.9754 196.488 185.900 185.900 421.738  11.263  393.056  11.263  -0.83  -0.09  -0.19 -0.04  7.110870       3.950730 
1 1 1 -21 7  22 o 29.251  4.9437 17.605  224.300 224.300 7.4450   4.0565  10.547   4.0565  -0.10  -0.10  -0.00 -0.03  -5.025894      9.887444 
1 1 1 -21 7  23 o 72.576  2.5381 65.570  251.600 251.600 49.442   5.2019  56.267   5.2019  -0.16  -0.48  0.15  -0.11  -4.701675      5.076233 
1 1 1 -21 7  24 o 72.139  2.6676 65.510  199.800 199.800 50.397   5.4405  54.024   5.4405  -0.29  -0.10  -0.20 -0.16  -2.513931      5.335279 
1 1 1 -21 7  25 o 78.509  2.1039 70.879  190.600 190.600 52.496   4.6292  71.777   4.6292  -2.20  -0.41  -0.46 -0.18  -12.27917      4.207871 
1 1 1 -21 7  26 o 51.709  2.7746 45.074  131.900 131.900 22.239   4.0088  31.880   4.0088  -0.43  0.48   0.01  0.08   -9.321682      5.549285 
1 1 1 -21 7  27 o 163.032 2.1956 158.895 159.400 159.400 255.324  10.118  277.945  10.118  -0.78  0.29   -0.16 0.14   -6.937653      4.391168 
1 1 1 -21 7  28 o 72.404  2.5650 63.996  222.700 222.700 54.740   5.2496  50.588   5.2496  -0.10  -0.09  -0.00 -0.04  2.867249       5.129904 
1 1 1 -21 7  29 o 108.176 2.0968 105.195 165.800 165.800 128.426  6.3950  106.854  6.3950  -1.11  0.28   -0.17 0.09   9.970413       4.193518 
1 1 1 -21 7  30 o 42.735  6.3654 34.965  0.0000  0.0000  18.565   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 7  31 o 43.206  5.8543 33.215  0.0000  0.0000  18.946   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 7  32 o 39.747  10.165 22.884  0.0000  0.0000  17.228   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 7  33 o 56.219  7.7674 51.167  0.0000  0.0000  32.596   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 7  34 o 95.788  5.0819 91.474  0.0000  0.0000  93.205   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 7  35 o 41.049  10.529 35.804  0.0000  0.0000  18.756   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 7  36 o 44.158  13.442 36.092  0.0000  0.0000  22.383   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 7  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 7  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 8  1  o 117.110 2.0172 112.355 104.300 104.300 138.782  6.6814  135.823  6.6814  -0.02  0.10   0.07  0.04   1.263298       4.034372 
1 1 1 -21 8  2  f 140.270 2.1540 135.933 299.700 299.700 190.849  8.5426  203.257  8.5426  0.36   -0.63  0.18  0.30   -4.422989      4.307967 
1 1 1 -21 8  3  o 149.179 1.6185 145.497 247.500 247.500 213.374  6.8245  232.225  6.8245  -0.46  -1.10  0.27  -0.27  -6.318268      3.237012 
1 1 1 -21 8  4  o 161.717 1.9532 155.995 329.300 329.300 275.988  8.9244  247.974  8.9244  0.96   -0.57  -0.10 0.18   8.661423       3.906390 
1 1 1 -21 8  5  o 88.745  2.0559 78.253  15.000  15.000  83.422   5.1542  74.402   5.1542  0.96   0.26   -0.41 -0.24  5.081894       4.111839 
1 1 1 -21 8  6  o 108.172 1.4509 104.246 317.400 317.400 119.406  4.4383  114.776  4.4383  0.59   -0.54  -0.12 1.44   2.139755       2.901711 
1 1 1 -21 8  7  o 78.496  1.4696 63.280  290.800 290.800 69.248   3.2452  54.501   3.2452  0.64   -1.70  0.29  0.26   9.393272       2.939108 
1 1 1 -21 8  8  o 273.109 3.1014 266.200 140.500 140.500 746.071  23.957  749.841  23.957  -0.02  0.01   -0.00 0.02   -0.6902161     6.202847 
1 1 1 -21 8  9  o 79.644  1.5914 72.942  44.100  44.100  59.464   3.5793  67.625   3.5793  1.30   1.26   -0.04 -1.35  -5.123306      3.182767 
1 1 1 -21 8  10 o 119.886 1.7874 113.855 298.600 298.600 143.554  6.0610  144.174  6.0610  0.03   -0.06  0.48  0.74   -0.2587585     3.574850 
1 1 1 -21 8  11 o 229.866 2.4604 223.926 197.700 197.700 549.734  15.988  509.311  15.988  -1.32  -0.42  -0.29 -0.21  8.792603       4.920755 
1 1 1 -21 8  12 o 77.580  2.0623 70.952  81.900  81.900  69.773   4.4861  51.447   4.4861  0.33   2.30   0.47  -0.14  11.81101       4.124557 
1 1 1 -21 8  13 o 120.520 1.9201 114.976 239.700 239.700 137.684  6.5382  153.337  6.5382  -0.64  -1.10  0.23  -0.41  -6.494179      3.840244 
1 1 1 -21 8  14 o 107.783 1.9142 103.132 153.000 153.000 107.475  5.8223  125.467  5.8223  -0.93  0.47   -0.11 0.15   -8.346375      3.828320 
1 1 1 -21 8  15 o 187.044 1.8222 182.556 247.900 247.900 348.004  9.6403  352.395  9.6403  -0.10  -0.25  0.45  -0.44  -1.173676      3.644489 
1 1 1 -21 8  16 o 266.882 2.7819 260.241 244.300 244.300 720.634  20.999  707.175  20.999  -0.21  -0.43  0.36  -0.45  2.521362       5.563797 
1 1 1 -21 8  17 o 159.113 1.7605 155.164 357.100 357.100 249.120  7.9222  257.758  7.9222  0.27   -0.01  -0.11 0.01   -2.714432      3.521042 
1 1 1 -21 8  18 o 170.813 1.7978 166.011 45.500  45.500  291.546  8.6858  292.596  8.6858  0.06   0.06   0.01  -0.81  -0.3073273     3.595627 
1 1 1 -21 8  19 o 146.723 1.7595 142.922 96.200  96.200  213.422  7.3018  217.574  7.3018  -0.02  0.22   0.32  0.07   -1.414902      3.519086 
1 1 1 -21 8  20 o 196.974 1.9621 191.986 347.700 347.700 398.448  10.929  378.738  10.929  0.33   -0.07  -0.06 0.03   5.003189       3.924220 
1 1 1 -21 8  21 o 308.951 2.7857 301.252 345.600 345.600 976.244  24.339  938.351  24.339  0.93   -0.24  -0.39 0.21   6.132507       5.571435 
1 1 1 -21 8  22 o 95.552  1.7232 91.087  33.800  33.800  103.323  4.6292  80.224   4.6292  2.05   1.37   -0.21 -0.51  12.08691       3.446389 
1 1 1 -21 8  23 o 242.558 2.2969 236.504 238.200 238.200 566.962  15.749  612.873  15.749  -0.77  -1.25  0.17  -0.34  -9.463837      4.593774 
1 1 1 -21 8  24 o 185.272 2.1676 180.558 98.300  98.300  346.859  11.358  341.227  11.358  -0.03  0.17   0.19  0.06   1.519775       4.335117 
1 1 1 -21 8  25 o 241.547 2.4311 235.565 319.200 319.200 576.268  16.608  594.403  16.608  0.43   -0.37  -0.05 0.37   -3.753952      4.862279 
1 1 1 -21 8  26 o 89.918  2.1986 86.761  341.200 341.200 76.168   5.5837  86.142   5.5837  0.69   -0.24  -0.21 0.16   -5.546364      4.397266 
1 1 1 -21 8  27 o 91.053  2.0244 86.426  217.500 217.500 89.626   5.2019  76.883   5.2019  -1.08  -0.83  -0.14 -0.53  6.997215       4.048714 
1 1 1 -21 8  28 o 73.282  2.8247 69.140  196.800 196.800 60.753   5.8223  47.676   5.8223  -0.46  -0.14  -0.04 -0.03  8.921967       5.649375 
1 1 1 -21 8  29 o 113.143 2.3003 110.488 74.400  74.400  120.312  7.3495  137.111  7.3495  0.41   1.47   0.57  -0.34  -7.423752      4.600635 
1 1 1 -21 8  30 o 24.122  9.1640 10.489  0.0000  0.0000  4.4383   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 8  31 o 27.493  9.7752 10.844  0.0000  0.0000  7.0154   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 8  32 o 19.910  8.4166 13.746  0.0000  0.0000  0.6204   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 8  33 o 19.881  8.8581 12.850  0.0000  0.0000  -2.2430  7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 8  34 o 40.887  10.553 36.189  0.0000  0.0000  18.612   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 8  35 o 30.106  10.920 12.804  0.0000  0.0000  8.5903   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 8  36 o 101.717 7.1316 98.089  0.0000  0.0000  107.570  14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 8  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 8  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -21 9  1  o 41.369  2.7827 37.407  63.700  63.700  24.912   3.0543  10.833   3.0543  1.27   2.58   0.28  -0.36  17.01584       5.565321 
1 1 1 -21 9  2  o 146.309 2.1335 142.623 9.8000  9.8000  214.424  8.8290  214.281  8.8290  0.01   0.00   -0.67 -0.24  0.4893494E-01  4.267018 
1 1 1 -21 9  3  o 44.258  2.2845 39.750  306.300 306.300 32.309   2.5294  10.070   2.5294  2.79   -3.79  0.14  0.45   25.12489       4.568951 
1 1 1 -21 9  4  o 99.082  1.4115 95.637  306.000 306.000 115.540  3.9134  82.324   3.9134  3.34   -4.59  0.37  1.13   16.76185       2.822981 
1 1 1 -21 9  5  o 178.703 1.7810 173.084 110.300 110.300 290.401  8.9721  350.295  8.9721  -2.21  5.96   1.26  1.08   -16.75793      3.561902 
1 1 1 -21 9  6  f 244.557 2.5220 238.331 214.200 214.200 637.355  17.419  562.237  17.419  -1.90  -1.29  -0.12 -0.30  15.35788       5.044021 
1 1 1 -21 9  7  o 343.811 3.3918 335.129 349.200 349.200 1212.57  32.977  1159.84  32.977  0.42   -0.08  -0.06 0.02   7.669220       6.783634 
1 1 1 -21 9  8  o 147.982 1.8368 144.967 324.400 324.400 210.511  7.6836  228.073  7.6836  1.99   -1.43  -0.64 1.89   -5.933960      3.673669 
1 1 1 -21 9  9  o 312.486 3.0940 304.765 99.000  99.000  981.350  27.346  977.055  27.346  -0.02  0.12   0.51  0.17   0.6872864      6.187957 
1 1 1 -21 9  10 o 103.087 1.9475 95.821  126.200 126.200 122.794  5.6314  91.153   5.6314  -2.36  3.22   0.25  0.78   15.34681       3.895063 
1 1 1 -21 9  11 o 114.002 1.8978 110.415 144.500 144.500 151.715  6.0610  110.147  6.0610  -3.21  2.29   -0.18 0.53   18.23109       3.795618 
1 1 1 -21 9  12 o 246.983 2.3918 240.713 157.700 157.700 593.640  16.703  628.669  16.703  -0.87  0.35   -0.17 0.17   -7.091476      4.783638 
1 1 1 -21 9  13 o 68.093  2.0359 63.249  205.300 205.300 49.824   3.9134  43.143   3.9134  -0.68  -0.32  -0.18 -0.22  4.906059       4.071732 
1 1 1 -21 9  14 o 129.257 1.8276 126.243 145.200 145.200 166.128  6.6814  168.370  6.6814  -0.21  0.14   -0.35 0.94   -0.8676453     3.655133 
1 1 1 -21 9  15 o 69.753  1.6004 59.733  289.100 289.100 52.687   3.1498  44.861   3.1498  0.23   -0.65  0.13  0.10   5.610321       3.200786 
1 1 1 -21 9  16 o 222.504 2.4117 216.956 128.600 128.600 487.979  15.176  504.062  15.176  -0.31  0.38   0.06  0.25   -3.614075      4.823414 
1 1 1 -21 9  17 o 101.597 1.8922 97.705  325.300 325.300 126.564  5.3451  82.467   5.3451  2.87   -1.99  -0.13 0.34   21.70199       3.784480 
1 1 1 -21 9  18 o 80.150  1.8321 75.000  253.500 253.500 66.241   4.1520  62.423   4.1520  -0.03  -0.11  0.03  -0.02  2.381752       3.664246 
1 1 1 -21 9  19 o 139.853 1.8611 136.276 352.900 352.900 209.079  7.3495  183.022  7.3495  0.58   -0.07  -0.05 0.01   9.315994       3.722164 
1 1 1 -21 9  20 o 225.486 2.1779 219.702 277.900 277.900 498.621  13.888  520.288  13.888  0.08   -0.54  0.19  0.05   -4.804428      4.355821 
1 1 1 -21 9  21 o 78.226  2.3252 72.351  299.000 299.000 53.021   5.1065  70.250   5.1065  0.92   -1.66  0.25  0.40   -11.01199      4.650374 
1 1 1 -21 9  22 o 154.801 1.9955 151.124 101.800 101.800 248.070  8.7335  232.225  8.7335  -0.24  1.13   0.67  0.29   5.117661       3.990963 
1 1 1 -21 9  23 o 409.727 3.5151 399.286 136.700 136.700 1761.88  40.709  1618.85  40.709  -1.61  1.52   -0.02 0.37   17.45419       7.030278 
1 1 1 -21 9  24 o 58.763  2.8839 54.457  353.900 353.900 31.068   4.7724  38.513   4.7724  0.61   -0.07  -0.17 0.04   -6.334717      5.767809 
1 1 1 -21 9  25 o 214.406 2.2192 208.952 258.700 258.700 461.969  13.458  460.251  13.458  -0.01  -0.05  0.23  -0.10  0.4006500      4.438481 
1 1 1 -21 9  26 o 110.916 2.0538 107.861 247.800 247.800 149.186  6.3473  100.030  6.3473  -2.18  -5.33  0.70  -0.69  22.15904       4.107631 
1 1 1 -21 9  27 o 71.714  2.5598 68.342  121.900 121.900 39.038   5.0588  66.098   5.0588  -2.13  3.41   0.34  0.69   -18.86627      5.119517 
1 1 1 -21 9  28 o 74.111  2.2406 71.022  114.700 114.700 49.490   4.6770  61.135   4.6770  -0.59  1.28   0.27  0.32   -7.856247      4.481228 
1 1 1 -21 9  29 o 29.842  8.4770 2.7470  0.0000  0.0000  9.4494   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 9  30 o 56.020  4.7707 50.578  0.0000  0.0000  31.737   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 9  31 o 113.923 4.7547 110.948 0.0000  0.0000  131.432  10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 9  32 o 45.709  7.2564 38.127  0.0000  0.0000  21.571   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 9  33 o 79.322  4.4221 76.545  0.0000  0.0000  63.759   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 9  34 f 69.733  6.4674 65.889  0.0000  0.0000  50.015   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 9  35 o 80.491  9.3383 77.386  0.0000  0.0000  69.248   15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 9  36 o 60.577  8.3116 46.934  0.0000  0.0000  38.704   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 10 1  o 53.581  2.5839 43.244  324.500 324.500 29.971   3.9134  27.585   3.9134  0.49   -0.35  -0.35 1.02   2.226730       5.167822 
1 1 1 -21 10 2  o 260.720 3.1523 254.111 96.400  96.400  667.039  23.242  696.581  23.242  -0.03  0.31   0.05  0.01   -5.665283      6.304541 
1 1 1 -21 10 3  o 214.527 2.1157 209.101 284.800 284.800 461.110  12.838  460.537  12.838  0.00   -0.01  0.13  0.08   0.1334839      4.231481 
1 1 1 -21 10 4  o 183.930 1.8764 179.142 230.700 230.700 367.619  9.7357  310.875  9.7357  -1.92  -2.35  0.09  -0.45  15.42538       3.752711 
1 1 1 -21 10 5  o 99.524  1.6292 96.097  126.500 126.500 104.373  4.5815  94.016   4.5815  -0.69  0.94   0.16  0.53   5.202843       3.258461 
1 1 1 -21 10 6  o 124.214 1.5541 116.464 173.200 173.200 169.850  5.4405  139.688  5.4405  -1.32  0.16   -0.13 0.03   12.14095       3.108225 
1 1 1 -21 10 7  o 265.081 2.9486 258.534 133.000 133.000 730.942  22.096  678.493  22.096  -1.60  1.72   0.07  0.95   9.892944       5.897274 
1 1 1 -21 10 8  o 208.596 2.2493 203.213 295.800 295.800 424.649  13.267  447.031  13.267  0.43   -0.89  0.28  0.36   -5.365082      4.498516 
1 1 1 -21 10 9  o 254.132 2.6844 247.508 179.000 179.000 677.014  19.281  618.075  19.281  -2.23  0.04   -0.57 0.02   11.59622       5.368890 
1 1 1 -21 10 10 o 46.593  1.9200 25.449  81.100  81.100  22.383   2.5294  21.094   2.5294  0.02   0.15   0.14  -0.04  1.382778       3.839930 
1 1 1 -21 10 11 o 165.690 2.0939 161.496 277.600 277.600 299.946  9.7834  250.981  9.7834  0.42   -3.16  0.57  0.15   14.77606       4.187704 
1 1 1 -21 10 12 f 45.283  2.2365 36.863  332.200 332.200 28.825   2.7203  13.649   2.7203  3.94   -2.08  -0.53 0.78   16.75716       4.473026 
1 1 1 -21 10 13 o 50.147  2.5718 43.550  335.600 335.600 34.743   3.4839  17.181   3.4839  4.71   -2.14  -0.86 0.98   17.51083       5.143538 
1 1 1 -21 10 14 o 187.643 2.1337 182.926 136.000 136.000 332.780  11.311  373.059  11.311  -2.05  1.98   -0.04 1.05   -10.73291      4.267477 
1 1 1 -21 10 15 o 187.365 1.9633 182.641 23.400  23.400  355.735  10.404  347.384  10.404  0.38   0.16   -0.33 -0.35  2.228729       3.926567 
1 1 1 -21 10 16 o 78.709  2.0637 73.728  10.800  10.800  56.839   4.5815  67.482   4.5815  0.87   0.17   -0.23 -0.09  -6.760628      4.127341 
1 1 1 -21 10 17 o 203.689 2.4698 198.658 128.900 128.900 431.283  14.222  400.691  14.222  -0.82  1.01   0.10  0.48   7.509293       4.939615 
1 1 1 -21 10 18 f 140.105 1.8562 137.249 329.000 329.000 170.041  7.3018  225.019  7.3018  6.31   -3.79  -0.91 1.71   -19.62032      3.712417 
1 1 1 -21 10 19 o 44.616  2.9905 38.732  156.400 156.400 20.999   3.7702  18.994   3.7702  -0.25  0.11   -0.19 0.21   2.246296       5.980975 
1 1 1 -21 10 20 o 136.139 1.7521 132.781 125.800 125.800 201.443  6.7291  170.423  6.7291  -1.52  2.11   0.22  0.66   11.39302       3.504290 
1 1 1 -21 10 21 o 103.749 1.9517 101.061 103.000 103.000 106.711  5.7269  109.002  5.7269  -0.02  0.07   0.05  0.02   -1.103989      3.903367 
1 1 1 -21 10 22 o 210.147 2.1603 204.785 144.700 144.700 432.046  12.838  453.617  12.838  -0.42  0.30   -0.05 0.14   -5.132431      4.320656 
1 1 1 -21 10 23 o 100.205 2.0647 96.501  296.700 296.700 112.677  5.8223  89.339   5.8223  0.66   -1.32  0.14  0.19   11.64469       4.129470 
1 1 1 -21 10 24 o 163.565 2.2064 159.152 301.900 301.900 311.066  10.118  228.932  10.118  3.14   -5.05  0.38  0.76   25.10724       4.412760 
1 1 1 -21 10 25 o 24.656  8.6550 16.806  0.0000  0.0000  5.5837   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 10 26 o 50.450  3.0282 44.077  154.000 154.000 22.526   4.2952  28.969   4.2952  -0.69  0.34   -0.17 0.22   -6.385227      6.056347 
1 1 1 -21 10 27 o 125.296 2.1143 122.123 32.400  32.400  158.444  7.4927  156.774  7.4927  0.03   0.02   -0.02 -0.04  0.6665573      4.228535 
1 1 1 -21 10 28 o 23.915  8.1114 3.7785  0.0000  0.0000  5.5360   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 10 29 o 142.210 2.5529 138.639 109.200 109.200 212.706  10.261  194.619  10.261  -0.19  0.54   0.09  0.07   6.359421       5.105727 
1 1 1 -21 10 30 o 104.045 2.9286 101.539 294.500 294.500 99.505   8.5903  119.692  8.5903  0.66   -1.44  0.29  0.33   -9.701233      5.857205 
1 1 1 -21 10 31 o 42.351  8.4691 37.952  0.0000  0.0000  19.328   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 10 32 o 49.146  7.7685 41.926  0.0000  0.0000  25.151   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 10 33 o 26.317  11.427 18.307  0.0000  0.0000  0.2386   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 10 34 o 53.583  6.3683 48.656  0.0000  0.0000  29.637   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 10 35 o 95.308  6.9853 91.629  0.0000  0.0000  94.398   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 11 1  o 121.519 2.2917 117.966 117.100 117.100 152.001  7.8745  143.888  7.8745  -0.12  0.24   0.05  0.07   3.338203       4.583378 
1 1 1 -21 11 2  o 150.488 2.0885 146.681 122.700 122.700 241.054  8.8767  212.945  8.8767  -0.32  0.49   0.02  0.04   9.339462       4.176976 
1 1 1 -21 11 3  o 134.141 1.6681 130.186 13.300  13.300  149.042  6.2519  214.090  6.2519  8.03   1.90   -1.15 -0.58  -24.24603      3.336256 
1 1 1 -21 11 4  o 94.173  1.6785 89.109  165.900 165.900 101.557  4.4383  76.836   4.4383  -1.89  0.47   -0.22 0.12   13.12534       3.356950 
1 1 1 -21 11 5  f 102.056 1.7343 98.016  210.800 210.800 128.473  4.9156  82.563   4.9156  -5.31  -3.16  -0.41 -0.75  22.49275       3.468542 
1 1 1 -21 11 6  o 240.486 2.8312 234.502 144.700 144.700 614.352  19.233  546.297  19.233  -1.81  1.28   -0.13 0.38   14.14941       5.662420 
1 1 1 -21 11 7  o 115.479 1.6978 109.009 348.200 348.200 142.647  5.5360  124.608  5.5360  0.77   -0.16  -0.10 0.05   7.810822       3.395658 
1 1 1 -21 11 8  f 91.518  1.9960 82.290  94.400  94.400  90.723   5.1542  77.265   5.1542  -0.07  0.92   0.19  0.03   7.352791       3.992023 
1 1 1 -21 11 9  o 20.175  4.0331 9.7089  175.900 175.900 2.2908   2.5294  5.9178   2.5294  -0.99  0.07   -0.49 0.07   -7.247259      8.066220 
1 1 1 -21 11 10 o 104.438 1.8106 100.458 338.900 338.900 113.679  5.3451  104.802  5.3451  1.00   -0.39  -0.64 0.58   4.249733       3.621193 
1 1 1 -21 11 11 o 151.989 1.7476 148.095 151.800 151.800 212.086  7.4927  251.267  7.4927  -2.33  1.25   -0.31 0.47   -12.88956      3.495271 
1 1 1 -21 11 12 o 139.668 1.9033 135.622 323.100 323.100 238.048  7.3972  156.821  7.3972  6.85   -5.15  -0.34 1.16   29.07832       3.806525 
1 1 1 -21 11 13 f 81.365  2.1440 77.059  161.000 161.000 83.851   4.8201  50.826   4.8201  -1.98  0.68   -0.13 0.10   20.29433       4.288090 
1 1 1 -21 11 14 f 137.342 1.9294 133.895 350.600 350.600 183.499  7.4927  194.380  7.4927  0.29   -0.05  -0.07 0.03   -3.961288      3.858805 
1 1 1 -21 11 15 o 49.521  2.5879 44.567  139.700 139.700 36.032   3.3884  15.319   3.3884  -4.45  3.77   -0.22 1.30   20.91268       5.175744 
1 1 1 -21 11 16 o 189.033 2.1245 184.605 338.400 338.400 353.492  11.358  362.608  11.358  0.69   -0.28  -1.04 0.98   -2.411026      4.249022 
1 1 1 -21 11 17 o 68.073  2.5570 63.152  317.300 317.300 36.127   4.8201  58.128   4.8201  1.64   -1.52  -0.03 0.32   -16.15969      5.114091 
1 1 1 -21 11 18 o 146.609 2.1562 142.813 192.100 192.100 230.889  8.9244  200.537  8.9244  -1.31  -0.28  -0.23 -0.10  10.35155       4.312382 
1 1 1 -21 11 19 f 194.348 2.3101 189.310 132.200 132.200 367.857  12.695  389.906  12.695  -0.57  0.63   0.03  0.35   -5.672455      4.620233 
1 1 1 -21 11 20 o 43.762  3.1521 38.939  330.200 330.200 22.383   3.8657  16.369   3.8657  0.93   -0.53  -0.25 0.43   6.870403       6.304199 
1 1 1 -21 11 21 o 30.727  6.1190 12.634  0.0000  0.0000  9.8789   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 11 22 o 120.003 1.9697 116.453 2.3000  2.3000  150.379  6.6814  138.543  6.6814  1.25   0.05   -0.90 -0.07  4.931366       3.939433 
1 1 1 -21 11 23 o 44.236  3.9651 33.113  355.600 355.600 25.580   4.8201  14.747   4.8201  0.40   -0.03  -0.03 0.00   12.24495       7.930269 
1 1 1 -21 11 24 o 124.897 2.0552 121.699 257.000 257.000 149.186  7.2541  164.075  7.2541  -0.11  -0.48  0.09  -0.04  -5.960876      4.110410 
1 1 1 -21 11 25 o 118.236 2.1693 115.231 324.400 324.400 138.209  7.2541  142.552  7.2541  0.05   -0.03  -0.00 0.01   -1.836540      4.338671 
1 1 1 -21 11 26 o 120.695 1.8700 117.427 171.300 171.300 174.813  6.2996  120.074  6.2996  -5.32  0.82   -0.61 0.19   22.67674       3.739934 
1 1 1 -21 11 27 o 22.192  7.7931 15.255  0.0000  0.0000  4.5338   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 11 28 o 32.082  7.4293 22.073  0.0000  0.0000  11.024   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 11 29 o 66.079  4.6223 62.819  0.0000  0.0000  44.240   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 11 30 o 96.640  4.0741 94.193  0.0000  0.0000  94.446   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 11 31 o 145.877 4.3839 142.184 0.0000  0.0000  215.570  12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 11 32 o 22.275  9.5720 10.496  0.0000  0.0000  0.4295   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 11 33 o 24.616  9.5759 20.514  0.0000  0.0000  4.5815   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 11 34 o 62.752  6.9968 57.824  0.0000  0.0000  40.995   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 12 1  o 167.856 2.3626 163.629 62.700  62.700  276.513  11.215  288.206  11.215  0.30   0.57   0.31  -0.44  -3.482864      4.725226 
1 1 1 -21 12 2  o 151.435 2.1408 147.016 181.900 181.900 239.814  9.1630  219.817  9.1630  -1.58  -0.05  -0.85 -0.06  6.602310       4.281619 
1 1 1 -21 12 3  f 87.237  1.9565 82.440  39.300  39.300  71.395   4.8201  81.179   4.8201  0.69   0.57   -0.07 -0.35  -5.607399      3.913066 
1 1 1 -21 12 4  o 129.975 1.8224 126.253 43.900  43.900  155.055  6.6814  183.833  6.6814  1.09   1.05   -0.01 -0.26  -11.07046      3.644792 
1 1 1 -21 12 5  o 75.795  2.0282 69.126  49.000  49.000  60.800   4.3429  54.358   4.3429  0.44   0.51   0.05  -0.36  4.250122       4.056368 
1 1 1 -21 12 6  o 234.421 2.4403 228.591 166.000 166.000 541.000  16.178  560.519  16.178  -0.79  0.20   -0.55 0.29   -4.163269      4.880645 
1 1 1 -21 12 7  o 103.056 1.6884 90.530  213.900 213.900 100.364  4.9156  112.438  4.9156  -1.35  -0.91  -0.39 -0.94  -5.858078      3.376861 
1 1 1 -21 12 8  o 118.770 1.5627 115.666 1.0000  1.0000  141.359  5.2496  141.025  5.2496  0.04   0.00   -0.87 -0.03  0.1406479      3.125416 
1 1 1 -21 12 9  o 137.567 2.0137 134.086 292.600 292.600 199.868  7.8267  179.490  7.8267  0.11   -0.28  0.02  0.02   7.406631       4.027393 
1 1 1 -21 12 10 o 75.077  1.6858 64.019  285.600 285.600 55.455   3.5793  57.412   3.5793  0.01   -0.03  0.01  0.00   -1.303131      3.371538 
1 1 1 -21 12 11 o 73.421  2.1223 68.754  208.100 208.100 59.560   4.3906  48.726   4.3906  -1.23  -0.66  -0.29 -0.44  7.377594       4.244600 
1 1 1 -21 12 12 o 56.236  2.3409 48.937  171.000 171.000 37.893   3.6748  26.057   3.6748  -1.41  0.22   -0.27 0.09   10.52314       4.681775 
1 1 1 -21 12 13 o 59.978  2.2169 54.052  162.700 162.700 45.529   3.6748  27.680   3.6748  -1.96  0.61   -0.24 0.17   14.87944       4.433743 
1 1 1 -21 12 14 o 87.463  1.8382 80.279  181.100 181.100 91.869   4.4861  62.757   4.4861  -2.20  -0.04  -0.24 -0.01  16.64224       3.676464 
1 1 1 -21 12 15 o 151.504 1.9824 146.859 102.500 102.500 231.844  8.4949  228.169  8.4949  -0.02  0.11   0.10  0.05   1.212769       3.964881 
1 1 1 -21 12 16 o 109.415 1.8815 105.401 210.700 210.700 121.649  5.8223  118.260  5.8223  -0.07  -0.04  -0.02 -0.03  1.548409       3.763020 
1 1 1 -21 12 17 o 91.315  2.1438 85.593  333.700 333.700 85.426   5.5360  81.799   5.5360  0.20   -0.10  -0.11 0.15   1.986000       4.287626 
1 1 1 -21 12 18 o 82.782  2.2291 76.448  16.600  16.600  75.356   5.2019  62.423   5.2019  0.69   0.20   -0.11 -0.07  7.811653       4.458265 
1 1 1 -21 12 19 o 133.194 2.1217 129.845 326.500 326.500 193.951  7.9699  162.644  7.9699  2.23   -1.48  -0.30 0.71   11.75237       4.243474 
1 1 1 -21 12 20 o 91.955  2.3307 89.575  209.600 209.600 83.183   6.0610  86.619   6.0610  -0.27  -0.15  -0.22 -0.36  -1.868385      4.661430 
1 1 1 -21 12 21 o 80.842  2.6856 76.795  337.300 337.300 73.686   6.1087  58.223   6.1087  0.74   -0.31  -0.09 0.09   9.563416       5.371229 
1 1 1 -21 12 22 f 95.062  2.4141 92.654  97.800  97.800  91.917   6.4905  89.721   6.4905  -0.00  0.01   0.00  0.00   1.154686       4.828141 
1 1 1 -21 12 23 o 92.725  2.5668 90.335  158.900 158.900 99.075   6.6814  74.736   6.6814  -2.08  0.80   -0.31 0.28   13.12443       5.133560 
1 1 1 -21 12 24 o 32.457  8.6067 26.345  0.0000  0.0000  11.311   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 12 25 o 67.236  4.7912 64.190  0.0000  0.0000  45.720   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 12 26 o 76.290  2.4391 73.145  51.600  51.600  53.880   5.2496  63.521   5.2496  0.39   0.49   0.03  -0.13  -6.318176      4.878268 
1 1 1 -21 12 27 o 70.520  2.9191 65.762  280.200 280.200 49.824   5.8223  50.683   5.8223  0.00   -0.02  0.02  0.01   -0.6090698     5.838274 
1 1 1 -21 12 28 o 88.023  2.6135 85.556  27.400  27.400  84.663   6.4905  71.968   6.4905  0.94   0.49   -0.18 -0.26  7.210976       5.227090 
1 1 1 -21 12 29 o 44.525  6.4311 41.375  0.0000  0.0000  20.378   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 12 30 o 83.728  4.3034 80.182  0.0000  0.0000  71.061   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 12 31 o 68.712  6.3551 63.923  0.0000  0.0000  48.726   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 12 32 o 71.973  6.0009 63.328  0.0000  0.0000  53.308   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 13 1  o 110.724 2.3565 105.372 185.000 185.000 136.061  7.3495  110.386  7.3495  -1.10  -0.10  -0.14 -0.03  11.59444       4.712915 
1 1 1 -21 13 2  o 182.550 3.1612 177.923 178.900 178.900 330.919  16.322  338.459  16.322  -0.08  0.00   -0.03 0.00   -2.065292      6.322490 
1 1 1 -21 13 3  o 55.688  2.5129 52.007  190.400 190.400 41.424   3.8179  22.239   3.8179  -1.17  -0.21  -0.07 -0.03  17.22558       5.025747 
1 1 1 -21 13 4  o 79.391  1.9779 76.437  12.300  12.300  74.640   4.3906  52.592   4.3906  3.23   0.70   -0.73 -0.34  13.88609       3.955758 
1 1 1 -21 13 5  o 104.075 1.8176 100.543 342.000 342.000 114.204  5.3451  102.893  5.3451  0.30   -0.10  -0.04 0.03   5.433868       3.635279 
1 1 1 -21 13 6  o 47.203  2.0449 42.947  45.800  45.800  31.880   2.5771  14.460   2.5771  1.97   2.02   0.01  -0.34  18.45140       4.089787 
1 1 1 -21 13 7  o 66.160  1.9643 62.358  207.100 207.100 42.618   3.6748  45.099   3.6748  -0.09  -0.05  -0.02 -0.03  -1.875488      3.928700 
1 1 1 -21 13 8  o 214.749 2.1092 209.216 326.600 326.600 431.951  12.790  493.372  12.790  1.76   -1.16  -0.13 0.30   -14.30063      4.218409 
1 1 1 -21 13 9  o 85.386  1.5618 80.840  190.200 190.200 75.547   3.7702  70.488   3.7702  -0.19  -0.04  -0.05 -0.02  2.962288       3.123630 
1 1 1 -21 13 10 o 119.958 1.8757 114.666 208.300 208.300 156.487  6.3473  132.339  6.3473  -1.38  -0.74  -0.18 -0.28  10.06537       3.751395 
1 1 1 -21 13 11 o 130.026 1.8822 126.253 35.200  35.200  164.743  6.9200  174.097  6.9200  0.35   0.25   -0.07 -0.19  -3.596939      3.764316 
1 1 1 -21 13 12 o 159.355 1.8439 155.355 97.400  97.400  242.534  8.3040  266.587  8.3040  -0.13  0.98   0.23  0.06   -7.546936      3.687824 
1 1 1 -21 13 13 o 121.271 1.8401 118.056 134.400 134.400 158.062  6.2996  137.016  6.2996  -0.23  0.24   0.00  0.02   8.677383       3.680219 
1 1 1 -21 13 14 o 130.783 1.9781 127.464 9.4000  9.4000  184.549  7.3018  158.826  7.3018  0.48   0.08   -0.03 -0.01  9.834358       3.956259 
1 1 1 -21 13 15 o 92.708  1.9845 89.155  236.200 236.200 83.565   5.2019  88.815   5.2019  -0.26  -0.39  0.15  -0.36  -2.831291      3.969041 
1 1 1 -21 13 16 o 78.887  2.1283 73.132  102.400 102.400 69.868   4.7247  55.408   4.7247  -0.12  0.54   0.05  0.02   9.165314       4.256516 
1 1 1 -21 13 17 o 31.018  8.2426 22.624  0.0000  0.0000  10.213   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 13 18 o 76.276  2.3916 73.536  255.300 255.300 61.564   5.1542  55.408   5.1542  -0.05  -0.19  0.03  -0.02  4.035629       4.783180 
1 1 1 -21 13 19 o 90.294  2.3291 87.874  295.100 295.100 91.726   5.9178  72.636   5.9178  0.50   -1.07  0.13  0.15   10.57080       4.658198 
1 1 1 -21 13 20 o 87.228  2.3799 84.636  276.600 276.600 78.506   5.8701  74.450   5.8701  0.02   -0.19  0.09  0.02   2.325256       4.759798 
1 1 1 -21 13 21 o 84.124  2.5785 80.426  205.200 205.200 79.031   6.1087  63.807   6.1087  -1.38  -0.65  -0.26 -0.32  9.048538       5.157008 
1 1 1 -21 13 22 o 96.254  2.5796 93.627  283.700 283.700 88.385   7.0154  98.264   7.0154  0.06   -0.25  0.03  0.02   -5.131668      5.159221 
1 1 1 -21 13 23 o 49.135  4.8079 42.641  0.0000  0.0000  24.435   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 13 24 o 52.427  6.3720 47.557  0.0000  0.0000  28.157   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 13 25 o 84.496  3.0365 82.172  46.300  46.300  74.545   7.2541  69.916   7.2541  0.08   0.09   0.00  -0.03  2.739326       6.072981 
1 1 1 -21 13 26 o 66.425  3.6642 63.621  0.0000  0.0000  44.527   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 13 27 o 71.302  4.8191 67.505  0.0000  0.0000  51.637   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 13 28 o 124.102 2.4515 120.959 296.200 296.200 166.032  8.5903  145.081  8.5903  0.05   -0.11  0.00  0.00   8.440979       4.903080 
1 1 1 -21 13 29 o 26.090  9.1820 20.927  0.0000  0.0000  6.6336   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 13 30 o 72.950  4.2196 69.301  0.0000  0.0000  53.976   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 14 1  o 140.740 2.3636 137.111 250.400 250.400 207.838  9.4016  189.751  9.4016  -0.25  -0.70  0.17  -0.14  6.425797       4.727257 
1 1 1 -21 14 2  o 84.181  2.2419 80.577  301.100 301.100 61.325   5.2974  81.513   5.2974  0.84   -1.39  0.13  0.25   -11.99036      4.483701 
1 1 1 -21 14 3  o 149.927 1.9370 146.130 169.700 169.700 234.898  8.2085  215.808  8.2085  -0.06  0.01   -0.00 0.00   6.366287       3.874035 
1 1 1 -21 14 4  o 250.557 2.6062 244.214 116.600 116.600 636.639  18.469  623.754  18.469  -0.03  0.07   0.01  0.01   2.571350       5.212485 
1 1 1 -21 14 5  o 139.981 1.8114 136.518 242.600 242.600 182.783  7.1586  210.320  7.1586  -0.80  -1.54  0.24  -0.35  -9.835922      3.622846 
1 1 1 -21 14 6  o 131.306 1.7479 127.936 319.700 319.700 176.484  6.4905  168.991  6.4905  0.17   -0.14  -0.01 0.08   2.853149       3.495856 
1 1 1 -21 14 7  o 243.347 2.4130 237.216 62.600  62.600  600.846  16.608  587.627  16.608  0.10   0.20   0.06  -0.09  2.716202       4.826091 
1 1 1 -21 14 8  f 38.659  2.7981 17.531  266.000 266.000 16.035   3.0543  14.031   3.0543  -0.01  -0.18  0.09  -0.01  2.592445       5.596123 
1 1 1 -21 14 9  o 101.098 1.7028 96.081  50.900  50.900  99.696   4.8679  105.136  4.8679  0.24   0.29   0.05  -0.25  -2.690727      3.405610 
1 1 1 -21 14 10 o 279.167 2.7140 272.113 215.800 215.800 794.892  21.428  771.603  21.428  -0.23  -0.16  -0.03 -0.08  4.171204       5.428019 
1 1 1 -21 14 11 o 195.001 2.1632 190.034 45.300  45.300  380.075  11.931  382.938  11.931  0.05   0.05   0.00  -0.14  -0.7342224     4.326410 
1 1 1 -21 14 12 o 58.534  2.2197 53.126  260.200 260.200 34.075   3.6748  34.695   3.6748  -0.00  -0.02  0.03  -0.01  -0.5299568     4.439362 
1 1 1 -21 14 13 o 47.585  2.7938 42.273  67.300  67.300  31.689   3.5793  15.319   3.5793  0.58   1.40   0.10  -0.10  17.20020       5.587506 
1 1 1 -21 14 14 o 81.321  2.0555 78.547  208.100 208.100 63.616   4.7247  69.152   4.7247  -0.24  -0.13  -0.05 -0.07  -3.403793      4.110936 
1 1 1 -21 14 15 o 50.398  2.8288 45.197  236.000 236.000 20.330   3.9611  31.402   3.9611  -0.43  -0.64  0.03  -0.08  -10.98454      5.657691 
1 1 1 -21 14 16 o 71.514  2.1334 68.691  282.300 282.300 62.375   4.2474  41.377   4.2474  0.22   -1.00  0.06  0.03   14.68153       4.266778 
1 1 1 -21 14 17 o 196.178 2.2449 191.293 260.200 260.200 390.335  12.456  382.890  12.456  -0.05  -0.26  0.24  -0.08  1.897491       4.489812 
1 1 1 -21 14 18 o 140.122 2.0834 136.579 224.300 224.300 200.584  8.2563  193.807  8.2563  -0.07  -0.07  -0.00 -0.02  2.418182       4.166868 
1 1 1 -21 14 19 o 102.959 2.2617 99.764  263.100 263.100 107.713  6.5859  105.375  6.5859  -0.02  -0.17  0.30  -0.07  1.135635       4.523327 
1 1 1 -21 14 20 o 106.866 2.1473 104.040 266.000 266.000 114.586  6.4905  114.920  6.4905  -0.00  -0.02  0.26  -0.04  -0.1563110     4.294607 
1 1 1 -21 14 21 o 27.177  7.4902 21.210  0.0000  0.0000  7.8745   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 14 22 o 42.380  5.7431 30.964  0.0000  0.0000  18.326   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 14 23 o 116.467 2.4283 113.468 279.900 279.900 123.605  7.9699  150.426  7.9699  0.31   -1.79  0.32  0.12   -11.51441      4.856563 
1 1 1 -21 14 24 o 111.237 2.7169 108.395 237.000 237.000 130.191  8.5426  119.883  8.5426  -0.23  -0.35  0.05  -0.11  4.633522       5.433853 
1 1 1 -21 14 25 o 21.501  8.7938 9.6758  0.0000  0.0000  2.1476   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 14 26 o 35.862  5.5893 26.528  0.0000  0.0000  13.172   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 14 27 o 82.884  4.5488 80.261  0.0000  0.0000  69.820   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 14 28 o 56.221  6.9183 48.969  0.0000  0.0000  32.834   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 15 1  o 262.058 3.0521 255.404 297.600 297.600 684.029  22.621  698.967  22.621  0.16   -0.30  0.16  0.23   -2.850067      6.104118 
1 1 1 -21 15 2  o 58.048  3.2185 53.963  47.000  47.000  38.561   5.2496  29.637   5.2496  0.47   0.50   0.01  -0.17  7.687088       6.437034 
1 1 1 -21 15 3  o 80.711  1.6520 76.742  289.000 289.000 63.521   3.7702  67.052   3.7702  0.07   -0.22  0.11  0.09   -2.187798      3.303988 
1 1 1 -21 15 4  o 67.010  2.6156 60.822  358.100 358.100 64.475   4.6770  29.207   4.6770  5.21   -0.17  -0.67 0.04   26.31538       5.231137 
1 1 1 -21 15 5  o 215.252 2.3281 209.798 308.800 308.800 468.412  14.174  462.112  14.174  0.04   -0.05  0.01  0.03   1.463303       4.656278 
1 1 1 -21 15 6  o 67.647  1.8384 64.352  316.100 316.100 53.499   3.4839  38.847   3.4839  0.67   -0.65  -0.00 0.10   10.82921       3.676837 
1 1 1 -21 15 7  o 54.945  1.9556 49.231  241.200 241.200 35.602   3.0066  25.389   3.0066  -0.28  -0.51  0.03  -0.05  9.293850       3.911136 
1 1 1 -21 15 8  o 151.858 1.9908 147.854 9.3000  9.3000  219.722  8.5426  243.297  8.5426  1.27   0.21   -0.37 -0.13  -7.762421      3.981656 
1 1 1 -21 15 9  o 90.116  1.9286 86.839  18.000  18.000  80.749   4.9156  82.181   4.9156  0.06   0.02   -0.07 -0.05  -0.7943802     3.857180 
1 1 1 -21 15 10 o 60.330  2.0663 56.048  191.100 191.100 43.333   3.4839  30.305   3.4839  -1.13  -0.22  -0.13 -0.05  10.79777       4.132691 
1 1 1 -21 15 11 o 47.940  2.3699 41.445  80.600  80.600  20.521   3.1975  25.819   3.1975  0.02   0.11   0.00  -0.00  -5.524994      4.739832 
1 1 1 -21 15 12 f 129.811 1.7679 126.494 172.700 172.700 166.128  6.4905  171.854  6.4905  -0.26  0.03   -0.16 0.04   -2.205856      3.535885 
1 1 1 -21 15 13 o 44.036  2.4266 34.222  183.100 183.100 17.276   3.0066  21.858   3.0066  -0.34  -0.02  -0.06 -0.01  -5.201973      4.853183 
1 1 1 -21 15 14 o 180.263 2.0970 175.702 27.200  27.200  333.066  10.690  319.751  10.690  0.26   0.13   -0.04 -0.06  3.693222       4.194042 
1 1 1 -21 15 15 o 71.167  2.0153 65.923  202.200 202.200 50.778   4.0565  50.922   4.0565  -0.01  -0.00  -0.09 -0.09  -0.1005936     4.030548 
1 1 1 -21 15 16 o 122.391 1.9025 119.267 148.000 148.000 151.476  6.5859  149.233  6.5859  -0.08  0.05   -0.06 0.12   0.9163437      3.805055 
1 1 1 -21 15 17 o 143.574 1.9746 139.934 194.200 194.200 203.400  8.0176  210.749  8.0176  -0.25  -0.06  -0.10 -0.06  -2.559479      3.949200 
1 1 1 -21 15 18 o 115.469 1.8588 112.539 165.900 165.900 142.743  6.0610  125.323  6.0610  -0.67  0.17   -0.09 0.05   7.542870       3.717555 
1 1 1 -21 15 19 o 58.015  3.6195 54.084  0.0000  0.0000  33.932   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 15 20 o 30.809  7.3689 20.844  0.0000  0.0000  10.213   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 15 21 o 47.394  4.7831 40.388  0.0000  0.0000  22.812   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 15 22 o 19.630  7.7515 10.580  0.0000  0.0000  2.4339   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 15 23 o 69.761  4.4467 66.156  0.0000  0.0000  49.394   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 15 24 o 35.735  8.4104 25.921  0.0000  0.0000  13.983   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 15 25 o 146.259 3.6219 142.555 0.0000  0.0000  216.142  10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 15 26 o 33.404  9.3038 24.326  0.0000  0.0000  12.361   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 16 1  o 159.901 2.3531 155.855 167.000 167.000 256.374  10.642  257.662  10.642  -0.01  0.00   -0.01 0.00   -0.4029388     4.706285 
1 1 1 -21 16 2  o 120.898 2.3726 117.805 53.900  53.900  147.992  8.1131  145.893  8.1131  0.06   0.09   0.07  -0.20  0.8684464      4.745280 
1 1 1 -21 16 3  o 38.095  2.4942 35.392  104.000 104.000 12.885   2.6725  16.417   2.6725  -0.11  0.45   0.13  0.07   -4.635208      4.988303 
1 1 1 -21 16 4  o 82.158  1.7252 79.962  268.200 268.200 68.532   4.0088  66.861   4.0088  -0.00  -0.15  0.24  -0.02  1.016541       3.450448 
1 1 1 -21 16 5  o 104.261 1.8499 101.524 256.700 256.700 118.499  5.4405  100.030  5.4405  -0.07  -0.29  0.01  -0.01  8.857162       3.699811 
1 1 1 -21 16 6  o 29.619  3.0192 17.559  64.000  64.000  8.8290   2.5294  8.8767   2.5294  0.00   0.01   0.17  -0.22  -0.8056068E-01 6.038440 
1 1 1 -21 16 7  o 52.588  1.9714 47.629  164.900 164.900 31.737   2.9112  24.053   2.9112  -0.36  0.10   -0.03 0.02   7.305386       3.942827 
1 1 1 -21 16 8  o 33.162  3.2022 23.270  214.600 214.600 13.410   2.9589  9.0199   2.9589  -0.42  -0.29  -0.04 -0.10  6.619928       6.404319 
1 1 1 -21 16 9  o 36.871  3.0661 30.745  67.600  67.600  13.697   3.1975  13.745   3.1975  0.00   0.00   0.02  -0.02  -0.6472015E-01 6.132145 
1 1 1 -21 16 10 o 42.359  2.6543 37.982  278.000 278.000 15.319   3.1498  21.046   3.1498  0.03   -0.23  0.02  0.01   -6.759991      5.308552 
1 1 1 -21 16 11 o 76.559  2.0190 74.164  7.5000  7.5000  66.957   4.3429  51.303   4.3429  0.90   0.12   -0.09 -0.02  10.22323       4.038096 
1 1 1 -21 16 12 f 75.800  2.0703 71.561  226.700 226.700 56.983   4.4383  58.510   4.4383  -0.11  -0.12  0.02  -0.31  -1.007378      4.140639 
1 1 1 -21 16 13 o 83.163  2.1341 80.298  56.000  56.000  82.085   4.9633  58.032   4.9633  1.67   2.47   0.20  -0.49  14.46124       4.268294 
1 1 1 -21 16 14 o 15.264  5.9970 2.0686  0.0000  0.0000  1.4317   2.6725  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 16 15 o 33.950  4.7794 25.606  0.0000  0.0000  11.692   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 16 16 o 30.068  6.1641 26.137  0.0000  0.0000  9.5925   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 16 17 o 76.077  2.3847 73.461  214.900 214.900 65.096   5.1065  51.924   5.1065  -1.29  -0.90  -0.16 -0.43  8.656944       4.769410 
1 1 1 -21 16 18 o 81.561  2.1915 78.492  215.400 215.400 77.552   5.0110  57.126   5.0110  -1.15  -0.82  -0.05 -0.15  12.52188       4.383010 
1 1 1 -21 16 19 o 49.896  3.7781 46.452  0.0000  0.0000  25.151   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 16 20 o 72.105  2.9784 68.944  0.0000  0.0000  52.353   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 16 21 o 72.804  3.9003 68.125  0.0000  0.0000  53.642   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 16 22 o 120.672 3.5000 117.616 0.0000  0.0000  147.038  8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 16 23 o 48.143  6.4930 43.187  0.0000  0.0000  24.005   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 17 1  o 112.485 2.1153 109.645 215.500 215.500 129.571  6.7291  124.894  6.7291  -0.07  -0.05  -0.01 -0.02  2.078934       4.230600 
1 1 1 -21 17 2  o 73.760  2.3137 69.744  107.200 107.200 51.494   4.8201  58.128   4.8201  -0.21  0.67   0.26  0.18   -4.496788      4.627321 
1 1 1 -21 17 3  o 69.684  1.9932 65.761  58.100  58.100  44.002   3.9134  53.833   3.9134  0.57   0.92   0.12  -0.25  -7.054146      3.986349 
1 1 1 -21 17 4  o 64.128  1.9221 61.481  297.300 297.300 43.095   3.4839  39.563   3.4839  0.32   -0.62  0.44  0.61   2.753555       3.844144 
1 1 1 -21 17 5  o 101.959 1.7390 99.340  66.200  66.200  99.696   5.0110  109.097  5.0110  0.17   0.39   0.06  -0.07  -4.610497      3.477912 
1 1 1 -21 17 6  o 45.775  2.4070 42.848  251.900 251.900 23.480   3.1021  18.851   3.1021  -0.09  -0.26  0.03  -0.02  5.056557       4.813936 
1 1 1 -21 17 7  o 104.364 1.7627 101.753 266.900 266.900 106.425  5.2019  112.295  5.2019  -0.01  -0.28  0.11  -0.01  -2.812302      3.525460 
1 1 1 -21 17 8  o 87.718  1.8756 85.402  128.000 128.000 86.619   4.6292  68.484   4.6292  -1.09  1.39   0.08  0.33   10.33718       3.751184 
1 1 1 -21 17 9  o 44.420  2.3555 40.679  252.400 252.400 19.471   2.9589  20.283   2.9589  -0.04  -0.14  0.27  -0.19  -0.9132271     4.710917 
1 1 1 -21 17 10 o 66.648  2.1438 63.580  253.300 253.300 38.418   4.0088  51.447   4.0088  -0.43  -1.44  0.25  -0.16  -9.774185      4.287637 
1 1 1 -21 17 11 o 82.667  2.0049 79.896  48.400  48.400  74.163   4.6770  63.473   4.6770  0.40   0.45   0.01  -0.10  6.465813       4.009707 
1 1 1 -21 17 12 o 83.448  2.1043 80.344  20.500  20.500  73.018   4.9633  67.148   4.9633  0.43   0.16   -0.16 -0.14  3.517212       4.208538 
1 1 1 -21 17 13 o 16.628  6.2044 10.886  0.0000  0.0000  2.1953   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 17 14 o 134.808 1.9441 131.387 224.200 224.200 196.480  7.3972  169.421  7.3972  -0.64  -0.62  -0.00 -0.09  10.03638       3.888148 
1 1 1 -21 17 15 o 62.037  2.5905 59.199  236.400 236.400 42.140   4.5338  35.745   4.5338  -0.47  -0.71  0.16  -0.37  5.154209       5.181081 
1 1 1 -21 17 16 f 54.393  3.5096 50.036  0.0000  0.0000  29.875   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 17 17 o 76.562  2.5567 73.629  284.800 284.800 60.085   5.5360  58.367   5.5360  0.03   -0.11  0.14  0.08   1.122017       5.113328 
1 1 1 -21 17 18 o 31.604  6.3392 18.646  0.0000  0.0000  10.642   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 17 19 o 44.681  4.6996 38.991  0.0000  0.0000  20.330   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 18 1  f 103.850 2.2587 100.934 90.300  90.300  106.759  6.6336  110.481  6.6336  -0.00  0.38   0.58  0.01   -1.792236      4.517299 
1 1 1 -21 18 2  f 44.854  4.3092 33.924  0.0000  0.0000  20.378   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 18 3  o 45.865  2.5763 39.743  78.800  78.800  20.521   3.3407  21.953   3.3407  0.03   0.15   0.13  -0.05  -1.560795      5.152600 
1 1 1 -21 18 4  o 116.285 2.0199 113.344 57.700  57.700  127.614  6.6336  144.652  6.6336  0.13   0.20   0.01  -0.01  -7.325760      4.039807 
1 1 1 -21 18 5  o 44.157  2.5609 40.712  277.100 277.100 14.508   3.1021  25.628   3.1021  0.24   -1.95  0.34  0.09   -12.59098      5.121766 
1 1 1 -21 18 6  o 101.675 1.8497 98.989  288.900 288.900 93.301   5.2974  115.063  5.2974  0.54   -1.57  0.22  0.17   -10.70178      3.699428 
1 1 1 -21 18 7  o 70.663  2.0110 66.026  87.700  87.700  54.501   4.0088  46.149   4.0088  0.06   1.37   0.65  -0.05  5.909508       4.022047 
1 1 1 -21 18 8  o 62.408  2.1382 59.702  284.300 284.300 37.177   3.7702  41.329   3.7702  0.11   -0.42  0.18  0.10   -3.326477      4.276321 
1 1 1 -21 18 9  o 47.558  2.5960 44.081  309.100 309.100 31.259   3.3407  15.749   3.3407  0.51   -0.62  0.01  0.03   16.30666       5.192072 
1 1 1 -21 18 10 o 63.720  2.1468 57.866  52.000  52.000  38.943   3.8657  42.904   3.8657  0.07   0.09   0.00  -0.02  -3.108200      4.293570 
1 1 1 -21 18 11 o 62.903  2.1192 58.013  99.100  99.100  39.420   3.7702  40.279   3.7702  -0.02  0.14   0.48  0.16   -0.6828308     4.238360 
1 1 1 -21 18 12 o 16.516  6.1961 5.6524  0.0000  0.0000  2.1476   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 18 13 o 127.826 2.0515 124.572 270.200 270.200 178.679  7.3972  150.904  7.3972  0.00   -0.77  0.06  0.00   10.86451       4.103092 
1 1 1 -21 18 14 o 46.420  3.4441 19.113  0.0000  0.0000  21.762   3.1975  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 18 15 o 83.944  2.3935 79.677  285.600 285.600 68.293   5.6792  74.115   5.6792  0.06   -0.22  0.05  0.03   -3.467972      4.786912 
1 1 1 -21 19 1  o 34.858  8.4874 23.745  0.0000  0.0000  13.363   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 19 2  o 66.857  3.6405 62.063  0.0000  0.0000  45.195   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 19 3  o 44.534  4.2865 30.717  0.0000  0.0000  20.140   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 19 4  f 35.695  4.2115 31.932  0.0000  0.0000  12.933   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -21 19 5  o 62.678  2.2641 55.988  272.900 272.900 32.596   3.9611  47.342   3.9611  0.07   -1.33  0.17  0.02   -11.76382      4.528231 
1 1 1 -21 19 6  o 59.374  2.2717 53.749  147.400 147.400 42.093   3.7702  29.589   3.7702  -0.37  0.24   -0.01 0.02   10.52953       4.543378 
1 1 1 -20 0  1  o 342.922 6.9090 342.922 0.0000  0.0000  1179.21  47.342  1179.21  47.342  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  2  o 70.891  3.2460 69.156  0.0000  0.0000  50.588   4.5815  50.588   4.5815  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  3  o 126.173 3.3337 11.322  0.0000  0.0000  159.589  8.3994  159.589  8.3994  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  4  o 73.505  3.8530 45.424  0.0000  0.0000  54.501   5.6314  54.501   5.6314  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  5  o 209.138 4.3627 209.138 0.0000  0.0000  438.250  18.231  438.250  18.231  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  6  o 144.693 3.2028 144.495 0.0000  0.0000  209.747  9.2585  209.747  9.2585  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  7  o 316.138 5.2793 316.138 0.0000  0.0000  1001.30  33.359  1001.30  33.359  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  8  o 194.356 3.5754 194.352 0.0000  0.0000  378.309  13.888  378.309  13.888  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  9  o 123.150 2.6184 123.140 0.0000  0.0000  151.906  6.4428  151.906  6.4428  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  10 o 310.758 4.7325 310.758 0.0000  0.0000  967.224  29.398  967.224  29.398  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  11 o 56.776  2.9163 50.128  0.0000  0.0000  32.500   3.2930  32.500   3.2930  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  12 o 48.936  3.0975 42.715  0.0000  0.0000  24.244   3.0066  24.244   3.0066  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  13 o 298.040 4.7585 298.040 0.0000  0.0000  889.911  28.348  889.911  28.348  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  14 o 273.068 4.4418 273.068 0.0000  0.0000  747.025  24.244  747.025  24.244  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  15 o 389.891 5.8355 389.891 0.0000  0.0000  1524.02  45.481  1524.02  45.481  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  16 o 180.842 3.6451 180.842 0.0000  0.0000  327.673  13.172  327.673  13.172  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  17 o 106.820 3.4480 104.159 0.0000  0.0000  114.538  7.3495  114.538  7.3495  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  18 o 139.611 3.1828 139.611 0.0000  0.0000  195.335  8.8767  195.335  8.8767  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  19 o 177.276 3.7592 177.276 0.0000  0.0000  314.979  13.315  314.979  13.315  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  20 o 139.209 3.3812 139.185 0.0000  0.0000  194.285  9.4016  194.285  9.4016  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  21 o 182.247 3.3413 182.247 0.0000  0.0000  332.732  12.170  332.732  12.170  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  22 o 21.881  10.491 10.780  0.0000  0.0000  7.1109   5.2496  7.1109   5.2496  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  23 o 236.245 4.2858 236.245 0.0000  0.0000  559.422  20.235  559.422  20.235  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  24 o 245.791 4.1772 245.791 0.0000  0.0000  605.428  20.521  605.428  20.521  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  25 o 88.659  4.0008 52.200  0.0000  0.0000  79.174   7.0632  79.174   7.0632  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  26 o 107.772 3.5287 107.770 0.0000  0.0000  116.638  7.5881  116.638  7.5881  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  27 o 170.216 3.8033 170.216 0.0000  0.0000  290.496  12.933  290.496  12.933  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  28 o 85.340  4.9846 85.210  0.0000  0.0000  73.734   8.4472  73.734   8.4472  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  29 o 20.955  11.809 4.7181  0.0000  0.0000  6.0610   7.4450  6.0610   7.4450  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  30 o 33.501  11.739 29.666  0.0000  0.0000  14.842   7.1109  14.842   7.1109  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  31 o 66.868  5.3483 65.090  0.0000  0.0000  45.720   7.0632  45.720   7.0632  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  32 o 81.766  6.0787 81.766  0.0000  0.0000  68.293   9.8312  68.293   9.8312  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  33 f 44.160  9.0415 43.569  0.0000  0.0000  21.953   7.0632  21.953   7.0632  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  34 o 80.071  9.3973 80.071  0.0000  0.0000  67.720   14.699  67.720   14.699  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  35 o 113.663 7.0468 113.663 0.0000  0.0000  132.005  15.892  132.005  15.892  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  36 o 64.704  16.175 64.518  0.0000  0.0000  50.826   18.087  50.826   18.087  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -20 0  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 0  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 0  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 0  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 0  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 0  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 1  1  o 297.841 2.8500 290.357 202.700 202.700 870.344  24.005  905.946  24.005  -0.58  -0.24  -0.12 -0.13  -5.976715      5.699959 
1 1 1 -20 1  2  o 382.235 3.5014 372.684 33.500  33.500  1500.44  37.845  1426.90  37.845  1.24   0.82   -0.19 -0.44  9.620117       7.002750 
1 1 1 -20 1  3  o 347.137 3.2229 339.723 149.500 149.500 1225.94  31.641  1187.71  31.641  -1.67  0.98   -1.07 1.94   5.506042       6.445799 
1 1 1 -20 1  4  o 298.764 2.8442 290.599 116.200 116.200 944.889  24.005  843.762  24.005  -1.27  2.57   0.27  0.35   16.92429       5.688322 
1 1 1 -20 1  5  o 176.173 1.9848 172.432 146.100 146.100 327.817  9.8789  293.742  9.8789  -3.75  2.51   -0.94 2.30   9.670883       3.969571 
1 1 1 -20 1  6  o 287.512 2.6356 280.187 165.300 165.300 848.439  21.428  806.776  21.428  -0.54  0.14   -0.08 0.04   7.245453       5.271277 
1 1 1 -20 1  7  o 256.174 2.2730 249.671 344.300 344.300 674.437  16.465  639.312  16.465  0.89   -0.25  -0.20 0.12   6.855682       4.545936 
1 1 1 -20 1  8  o 325.630 2.6558 316.968 283.500 283.500 1118.27  24.435  1006.17  24.435  0.93   -3.90  0.70  0.36   17.21335       5.311570 
1 1 1 -20 1  9  o 310.022 2.5776 301.837 303.000 303.000 1055.80  22.526  872.778  22.526  5.24   -8.08  0.61  1.38   29.51758       5.155241 
1 1 1 -20 1  10 o 161.343 1.5998 155.584 103.600 103.600 227.548  7.2541  295.508  7.2541  -2.13  8.80   1.65  0.85   -21.06046      3.199582 
1 1 1 -20 1  11 o 189.245 1.6506 182.238 78.500  78.500  343.327  8.8290  373.584  8.8290  0.45   2.23   0.76  -0.32  -7.994156      3.301121 
1 1 1 -20 1  12 o 511.645 3.7728 498.702 347.800 347.800 2643.39  54.596  2605.40  54.596  0.16   -0.03  -0.04 0.02   3.712372       7.545514 
1 1 1 -20 1  13 o 276.589 2.1908 269.659 282.200 282.200 742.825  17.133  788.974  17.133  0.31   -1.43  0.34  0.16   -8.342529      4.381572 
1 1 1 -20 1  14 o 229.005 1.8641 224.454 269.300 269.300 524.774  12.074  524.869  12.074  -0.00  -0.01  1.98  -0.05  -0.2084351E-01 3.728193 
1 1 1 -20 1  15 o 198.199 1.8645 193.643 78.000  78.000  398.878  10.452  387.424  10.452  0.28   1.32   2.18  -0.97  2.889465       3.729062 
1 1 1 -20 1  16 o 175.190 1.7616 170.726 121.400 121.400 343.327  8.6858  272.934  8.6858  -5.14  8.41   1.17  2.27   20.09053       3.523130 
1 1 1 -20 1  17 o 204.846 1.9455 199.534 92.800  92.800  439.873  11.263  400.548  11.263  -0.09  1.74   0.40  0.04   9.598587       3.891032 
1 1 1 -20 1  18 o 74.716  1.6851 67.695  192.500 192.500 64.475   3.5316  47.867   3.5316  -2.64  -0.58  -0.60 -0.28  11.11411       3.370147 
1 1 1 -20 1  19 o 229.277 2.1353 223.821 250.700 250.700 546.107  13.840  506.877  13.840  -0.63  -1.80  0.50  -0.40  8.554977       4.270577 
1 1 1 -20 1  20 o 119.524 1.6539 114.969 118.600 118.600 120.646  5.5360  167.177  5.5360  -4.25  7.79   1.25  1.93   -19.46502      3.307864 
1 1 1 -20 1  21 o 159.715 1.8041 154.490 95.100  95.100  228.121  8.1131  284.054  8.1131  -0.55  6.24   1.46  0.26   -17.51012      3.608144 
1 1 1 -20 1  22 o 88.183  1.7443 84.229  324.300 324.300 103.466  4.1997  55.837   4.1997  10.90  -7.84  -0.89 2.66   27.00555       3.488644 
1 1 1 -20 1  23 o 203.255 1.9595 198.173 279.500 279.500 423.360  11.263  403.937  11.263  0.09   -0.51  0.13  0.05   4.778152       3.919070 
1 1 1 -20 1  24 o 121.375 1.6695 117.056 302.100 302.100 140.786  5.7269  154.244  5.7269  0.24   -0.39  0.03  0.07   -5.544075      3.338994 
1 1 1 -20 1  25 o 172.764 1.9456 168.111 118.400 118.400 314.788  9.4971  283.242  9.4971  -0.91  1.67   0.29  0.44   9.129639       3.891132 
1 1 1 -20 1  26 o 184.283 1.9154 180.526 141.100 141.100 383.320  9.9266  299.278  9.9266  -8.41  6.79   -0.57 2.64   22.80252       3.830863 
1 1 1 -20 1  27 o 114.154 1.8869 107.829 270.800 270.800 115.588  6.0610  146.227  6.0610  0.04   -2.99  0.69  0.02   -13.41996      3.773871 
1 1 1 -20 1  28 o 68.756  2.7441 63.436  294.100 294.100 38.036   5.2496  57.794   5.2496  1.03   -2.30  0.37  0.41   -14.36810      5.488224 
1 1 1 -20 1  29 o 114.910 2.2617 110.680 25.200  25.200  150.522  7.3018  115.254  7.3018  1.89   0.89   -0.18 -0.22  15.34589       4.523361 
1 1 1 -20 1  30 o 71.667  2.4017 56.834  173.500 173.500 50.588   4.8679  52.401   4.8679  -0.19  0.02   -0.38 0.09   -1.265228      4.803444 
1 1 1 -20 1  31 o 84.735  2.4703 80.577  291.300 291.300 74.545   5.9178  69.534   5.9178  0.14   -0.35  0.19  0.18   2.956886       4.940619 
1 1 1 -20 1  32 o 42.993  6.6048 36.623  0.0000  0.0000  18.708   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 1  33 o 88.828  2.6117 85.559  246.300 246.300 87.144   6.5382  71.729   6.5382  -0.55  -1.24  0.28  -0.31  8.676811       5.223333 
1 1 1 -20 1  34 o 92.487  5.4439 90.050  0.0000  0.0000  86.476   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 1  35 o 23.159  10.067 10.126  0.0000  0.0000  -0.8113  8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 1  36 o 27.866  11.439 20.041  0.0000  0.0000  3.5793   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 1  37 o 74.622  15.830 72.332  0.0000  0.0000  64.332   22.908  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 1  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 1  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 1  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 1  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 1  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 2  1  o 301.765 2.8807 293.908 356.800 356.800 882.418  24.578  941.453  24.578  2.14   -0.12  -0.76 0.09   -9.781555      5.761453 
1 1 1 -20 2  2  o 56.828  1.9043 48.273  148.000 148.000 34.791   3.0543  29.923   3.0543  -1.72  1.07   -1.09 2.23   4.282959       3.808589 
1 1 1 -20 2  3  o 86.432  1.6594 38.511  345.100 345.100 74.306   4.0565  75.165   4.0565  0.15   -0.04  -0.87 0.50   -0.4969406     3.318717 
1 1 1 -20 2  4  o 296.632 2.9592 289.421 231.000 231.000 952.382  24.769  812.455  24.769  -4.64  -5.72  0.33  -1.55  23.58591       5.918359 
1 1 1 -20 2  5  o 219.684 2.2364 214.458 152.500 152.500 464.021  13.888  502.296  13.888  -1.29  0.67   -0.20 0.29   -8.711304      4.472728 
1 1 1 -20 2  6  o 105.912 1.6299 100.200 96.800  96.800  86.285   4.7724  141.550  4.7724  -1.79  15.12  3.36  0.81   -26.08987      3.259767 
1 1 1 -20 2  7  o 293.839 2.8205 287.237 352.500 352.500 891.963  23.433  837.367  23.433  2.96   -0.39  -1.54 0.41   9.290192       5.641023 
1 1 1 -20 2  8  o 377.276 3.0278 367.787 189.600 189.600 1421.27  32.309  1429.48  32.309  -0.11  -0.02  -0.17 -0.06  -1.087830      6.055549 
1 1 1 -20 2  9  o 160.105 1.6237 154.288 25.100  25.100  265.250  7.3495  247.783  7.3495  1.55   0.73   -0.64 -0.77  5.454865       3.247334 
1 1 1 -20 2  10 o 102.010 1.3170 91.881  92.000  92.000  119.692  3.7702  89.578   3.7702  -0.25  7.25   2.22  0.15   14.76019       2.634009 
1 1 1 -20 2  11 o 224.824 1.8390 218.924 309.500 309.500 495.424  11.692  516.184  11.692  0.49   -0.60  0.06  0.30   -4.616928      3.678030 
1 1 1 -20 2  12 o 167.642 1.5500 163.227 307.400 307.400 279.902  7.3495  282.431  7.3495  0.11   -0.14  0.15  0.55   -0.7543945     3.100008 
1 1 1 -20 2  13 o 171.799 1.5738 165.918 166.900 166.900 314.549  7.6359  276.656  7.6359  -3.77  0.88   -1.10 0.54   11.02826       3.147696 
1 1 1 -20 2  14 o 205.801 1.9267 200.537 53.100  53.100  423.790  11.215  423.981  11.215  0.00   0.00   0.03  -0.10  -0.4638672E-01 3.853391 
1 1 1 -20 2  15 o 40.421  2.4275 34.642  168.200 168.200 24.387   2.5771  9.9266   2.5771  -3.60  0.75   -0.52 0.23   17.88716       4.854960 
1 1 1 -20 2  16 o 123.420 1.5877 118.497 165.900 165.900 144.127  5.5360  160.926  5.5360  -1.07  0.27   -0.23 0.12   -6.805557      3.175339 
1 1 1 -20 2  17 o 278.724 2.4412 271.568 90.400  90.400  745.975  19.233  810.594  19.233  -0.01  1.66   0.29  0.00   -11.59186      4.882427 
1 1 1 -20 2  18 o 212.578 1.9611 207.602 170.200 170.200 439.491  11.788  465.358  11.788  -1.59  0.27   -0.81 0.29   -6.083969      3.922236 
1 1 1 -20 2  19 o 265.332 2.2945 258.274 290.900 290.900 760.531  17.181  651.577  17.181  2.71   -7.09  1.38  1.24   20.53166       4.588923 
1 1 1 -20 2  20 o 94.274  1.7542 87.278  143.000 143.000 87.335   4.6770  90.580   4.6770  -0.25  0.19   -0.10 0.36   -1.721169      3.508410 
1 1 1 -20 2  21 o 296.152 2.6096 288.636 112.900 112.900 865.953  21.858  891.724  21.858  -0.14  0.34   0.08  0.08   -4.350952      5.219252 
1 1 1 -20 2  22 f 154.949 1.6891 150.985 351.800 351.800 229.935  7.3972  250.885  7.3972  1.28   -0.18  -0.39 0.11   -6.760590      3.378121 
1 1 1 -20 2  23 o 519.989 3.9485 507.069 285.700 285.700 2600.58  58.032  2834.28  58.032  1.32   -4.72  0.97  0.59   -22.47208      7.897074 
1 1 1 -20 2  24 o 234.798 2.1160 228.312 155.900 155.900 588.056  14.031  517.138  14.031  -3.98  1.78   -0.71 0.80   15.10190       4.232029 
1 1 1 -20 2  25 o 87.010  2.2030 81.734  273.600 273.600 58.176   5.2974  95.782   5.2974  0.47   -7.38  1.53  0.20   -21.61053      4.406059 
1 1 1 -20 2  26 o 169.011 1.8275 161.502 12.200  12.200  278.088  8.7335  293.933  8.7335  0.21   0.05   -0.02 -0.01  -4.687393      3.654977 
1 1 1 -20 2  27 o 223.157 2.2078 217.764 328.500 328.500 499.146  13.935  498.430  13.935  0.02   -0.01  -0.21 0.41   0.1603851      4.415657 
1 1 1 -20 2  28 o 15.654  7.1155 5.3783  0.0000  0.0000  -2.9589  4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 2  29 o 149.091 2.1526 145.820 118.500 118.500 210.940  9.0676  234.755  9.0676  -1.03  1.89   0.59  0.91   -7.986526      4.305195 
1 1 1 -20 2  30 o 198.593 2.2430 193.599 346.800 346.800 396.205  12.599  394.344  12.599  0.04   -0.01  -0.08 0.04   0.4686127      4.486052 
1 1 1 -20 2  31 o 150.529 2.2660 146.741 48.000  48.000  216.858  9.6403  237.761  9.6403  0.42   0.47   0.01  -0.13  -6.943207      4.532096 
1 1 1 -20 2  32 o 74.489  2.6752 71.043  6.0000  6.0000  53.117   5.6314  58.367   5.6314  0.18   0.02   -0.04 -0.01  -3.523796      5.350319 
1 1 1 -20 2  33 o 102.504 2.5927 98.074  349.500 349.500 89.387   7.4450  123.033  7.4450  2.26   -0.42  -0.31 0.12   -16.41173      5.185424 
1 1 1 -20 2  34 f 114.535 2.8003 111.643 36.300  36.300  127.471  9.0676  136.539  9.0676  0.21   0.15   -0.02 -0.08  -3.958420      5.600551 
1 1 1 -20 2  35 o 120.401 3.5622 117.358 350.400 350.400 140.213  12.122  153.003  12.122  0.27   -0.05  -0.05 0.02   -5.311470      7.124342 
1 1 1 -20 2  36 o 54.378  12.866 49.852  0.0000  0.0000  33.073   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 2  37 o 75.260  15.644 67.705  0.0000  0.0000  65.382   22.764  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 2  38 o 79.975  15.625 74.314  0.0000  0.0000  75.070   24.101  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 2  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 2  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 2  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 2  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 3  1  o 273.723 2.7909 265.997 206.500 206.500 800.762  21.571  701.114  21.571  -3.99  -1.99  -0.55 -0.73  18.20236       5.581749 
1 1 1 -20 3  2  o 129.658 1.7834 118.371 106.100 106.100 163.312  6.5382  173.143  6.5382  -0.27  0.94   0.60  0.38   -3.791176      3.566839 
1 1 1 -20 3  3  o 162.458 1.9350 156.489 358.300 358.300 246.781  8.8767  281.954  8.8767  2.72   -0.08  -0.71 0.04   -10.82513      3.870053 
1 1 1 -20 3  4  o 550.561 4.8582 536.547 152.000 152.000 2983.85  75.643  3100.59  75.643  -0.91  0.49   -0.17 0.25   -10.60132      9.716435 
1 1 1 -20 3  5  o 162.502 1.7973 154.234 230.600 230.600 254.178  8.2563  274.414  8.2563  -1.38  -1.68  0.26  -1.29  -6.226074      3.594581 
1 1 1 -20 3  6  o 484.332 4.2017 472.257 203.700 203.700 2319.63  57.555  2384.82  57.555  -0.75  -0.33  -0.25 -0.27  -6.730011      8.403465 
1 1 1 -20 3  7  o 158.043 1.7160 151.037 36.700  36.700  278.136  7.6359  223.158  7.6359  8.42   6.27   -1.09 -3.64  17.39337       3.431940 
1 1 1 -20 3  8  o 102.304 1.3739 92.853  289.600 289.600 94.637   3.9611  115.254  3.9611  0.51   -1.45  0.17  0.14   -10.07629      2.747834 
1 1 1 -20 3  9  o 44.464  1.8248 24.181  101.300 101.300 21.189   2.2908  18.421   2.2908  -0.03  0.16   0.03  0.01   3.112629       3.649672 
1 1 1 -20 3  10 o 124.417 1.3890 117.975 194.500 194.500 171.473  4.8679  139.068  4.8679  -5.17  -1.34  -1.39 -0.77  13.02264       2.777983 
1 1 1 -20 3  11 o 169.343 1.7175 166.364 29.900  29.900  265.441  8.2085  309.252  8.2085  5.92   3.40   -1.47 -2.52  -12.93550      3.435057 
1 1 1 -20 3  12 o 184.455 1.5651 179.439 37.900  37.900  327.387  8.1608  353.683  8.1608  1.20   0.93   -0.11 -0.44  -7.128006      3.130190 
1 1 1 -20 3  13 o 170.456 1.7346 166.029 244.700 244.700 308.250  8.3517  273.745  8.3517  -0.98  -2.07  0.34  -0.42  10.12128       3.469157 
1 1 1 -20 3  14 o 182.780 1.6986 178.354 15.400  15.400  337.791  8.7812  330.823  8.7812  0.41   0.11   -0.44 -0.26  1.906036       3.397261 
1 1 1 -20 3  15 o 246.213 2.1793 240.914 357.600 357.600 612.920  15.176  600.799  15.176  0.86   -0.04  -1.49 0.12   2.461685       4.358682 
1 1 1 -20 3  16 o 112.692 1.4695 108.325 217.300 217.300 119.167  4.6770  135.202  4.6770  -0.74  -0.57  -0.05 -0.17  -7.114647      2.939031 
1 1 1 -20 3  17 o 174.674 1.7201 169.934 0.2000  0.2000  315.313  8.4949  295.508  8.4949  1.25   0.00   -0.55 -0.00  5.669281       3.440224 
1 1 1 -20 3  18 o 97.265  1.5098 88.196  17.400  17.400  91.726   4.1520  97.643   4.1520  0.57   0.18   -0.33 -0.23  -3.042099      3.019567 
1 1 1 -20 3  19 o 80.312  1.8524 68.622  177.100 177.100 69.248   4.1997  60.037   4.1997  -1.03  0.05   -0.38 0.04   5.734344       3.704711 
1 1 1 -20 3  20 o 291.059 2.4754 283.678 223.200 223.200 849.966  20.378  847.246  20.378  -0.02  -0.02  -0.00 -0.04  0.4672852      4.950737 
1 1 1 -20 3  21 o 138.481 1.7427 133.214 332.500 332.500 187.508  6.8245  196.432  6.8245  0.74   -0.38  -0.44 0.62   -3.222229      3.485425 
1 1 1 -20 3  22 o 119.033 1.8447 114.129 14.900  14.900  149.520  6.2041  134.343  6.2041  1.24   0.33   -0.42 -0.24  6.374809       3.689487 
1 1 1 -20 3  23 o 34.107  3.9702 25.057  281.300 281.300 5.9178   3.4839  19.615   3.4839  0.23   -1.13  0.07  0.03   -20.26320      7.940415 
1 1 1 -20 3  24 o 159.142 2.0164 155.160 197.800 197.800 240.911  9.0676  266.539  9.0676  -0.78  -0.25  -0.10 -0.07  -8.051880      4.032817 
1 1 1 -20 3  25 o 277.517 2.4021 270.476 159.900 159.900 754.184  18.851  789.118  18.851  -0.57  0.21   -0.10 0.08   -6.294037      4.804123 
1 1 1 -20 3  26 o 110.568 1.8466 106.303 199.100 199.100 123.748  5.7746  121.028  5.7746  -0.11  -0.04  -0.08 -0.06  1.230133       3.693159 
1 1 1 -20 3  27 o 172.106 2.0593 167.564 314.400 314.400 304.289  10.022  289.112  10.022  0.44   -0.45  0.01  0.29   4.408997       4.118634 
1 1 1 -20 3  28 o 135.147 2.0860 131.544 7.6000  7.6000  176.436  7.9699  189.560  7.9699  0.22   0.03   -0.03 -0.01  -4.855484      4.171974 
1 1 1 -20 3  29 o 90.138  2.3784 86.414  265.400 265.400 84.328   6.0610  78.602   6.0610  -0.02  -0.21  0.07  -0.01  3.176743       4.756866 
1 1 1 -20 3  30 o 50.766  3.8717 33.702  299.700 299.700 19.137   5.3928  33.789   5.3928  0.03   -0.06  0.00  0.00   -14.43024      7.743429 
1 1 1 -20 3  31 o 88.950  2.5040 83.733  15.300  15.300  78.745   6.2996  80.033   6.2996  0.10   0.03   -0.27 -0.16  -0.7243118     5.007962 
1 1 1 -20 3  32 o 74.155  2.9011 70.970  19.200  19.200  49.776   6.0610  61.039   6.0610  0.29   0.10   -0.02 -0.02  -7.594139      5.802217 
1 1 1 -20 3  33 o 95.433  3.0624 92.991  171.300 171.300 96.928   8.2563  86.571   8.2563  -0.34  0.05   -0.08 0.02   5.425873       6.124881 
1 1 1 -20 3  34 o 67.331  5.3868 62.466  0.0000  0.0000  45.863   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 3  35 o 35.643  11.878 31.601  0.0000  0.0000  13.029   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 3  36 o 71.124  7.6494 59.065  0.0000  0.0000  52.067   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 3  37 o 78.882  8.1676 72.574  0.0000  0.0000  64.523   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 3  38 o 31.518  14.577 20.620  0.0000  0.0000  -11.2629 21.714  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 3  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 3  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 3  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 3  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 4  1  o 172.859 2.3631 167.826 124.000 124.000 308.584  11.549  289.685  11.549  -0.36  0.54   0.07  0.17   5.466522       4.726166 
1 1 1 -20 4  2  o 258.770 2.7062 250.513 80.400  80.400  749.029  19.710  596.074  19.710  1.92   11.33  2.12  -0.74  29.55443       5.412341 
1 1 1 -20 4  3  o 102.971 1.8314 94.404  63.300  63.300  120.885  5.2974  92.251   5.2974  2.58   5.11   1.10  -1.48  13.90415       3.662713 
1 1 1 -20 4  4  f 95.347  1.5419 86.526  41.100  41.100  96.737   4.1520  85.331   4.1520  0.99   0.87   -0.07 -0.48  5.981339       3.083727 
1 1 1 -20 4  5  o 448.400 3.9105 437.230 9.8000  9.8000  2063.49  49.585  1968.09  49.585  1.66   0.29   -0.54 -0.19  10.63791       7.821027 
1 1 1 -20 4  6  o 298.387 2.6478 290.797 88.600  88.600  858.079  22.335  925.274  22.335  0.05   2.14   0.53  -0.03  -11.25980      5.295659 
1 1 1 -20 4  7  o 248.986 2.2547 242.177 108.100 108.100 574.598  15.844  668.089  15.844  -1.53  4.68   0.70  0.51   -18.77444      4.509332 
1 1 1 -20 4  8  f 114.831 1.3960 103.790 196.100 196.100 133.246  4.5338  130.573  4.5338  -0.39  -0.11  -0.99 -0.62  1.163696       2.791927 
1 1 1 -20 4  9  o 61.906  1.7989 44.241  241.400 241.400 38.609   3.1498  38.084   3.1498  -0.07  -0.13  0.68  -1.06  0.4240074      3.597857 
1 1 1 -20 4  10 o 205.855 1.9098 200.405 150.800 150.800 427.465  11.120  420.688  11.120  -0.39  0.22   -0.43 0.69   1.646011       3.819679 
1 1 1 -20 4  11 o 288.149 2.4246 280.905 229.000 229.000 848.343  19.758  814.507  19.758  -0.35  -0.41  0.02  -0.11  5.871338       4.849233 
1 1 1 -20 4  12 o 229.889 2.0704 222.385 5.2000  5.2000  543.864  13.458  514.322  13.458  0.69   0.06   -0.14 -0.02  6.425110       4.140761 
1 1 1 -20 4  13 o 180.832 1.7365 175.449 75.500  75.500  339.843  8.8767  314.836  8.8767  0.38   1.49   0.45  -0.25  6.914520       3.472940 
1 1 1 -20 4  14 o 110.761 1.4198 104.905 335.600 335.600 132.291  4.4383  113.536  4.4383  2.34   -1.06  -0.58 0.66   8.466698       2.839693 
1 1 1 -20 4  15 o 75.666  1.7458 71.349  284.400 284.400 51.733   3.7225  63.139   3.7225  0.63   -2.47  1.14  0.63   -7.537079      3.491655 
1 1 1 -20 4  16 o 235.353 2.0504 229.368 332.200 332.200 555.031  13.649  553.933  13.649  0.02   -0.01  -0.05 0.07   0.2332001      4.100803 
1 1 1 -20 4  17 o 62.251  1.7421 57.386  159.700 159.700 51.685   2.9589  27.728   2.9589  -3.29  1.22   -0.29 0.25   19.24263       3.484124 
1 1 1 -20 4  18 o 109.848 1.5207 95.470  327.800 327.800 121.124  4.7247  120.360  4.7247  0.02   -0.01  -0.01 0.03   0.3475647      3.041351 
1 1 1 -20 4  19 o 183.690 1.8134 178.634 93.600  93.600  312.974  9.4016  363.419  9.4016  -0.22  3.52   0.76  0.10   -13.73087      3.626719 
1 1 1 -20 4  20 o 263.642 2.3104 257.006 160.900 160.900 692.095  17.228  700.255  17.228  -0.12  0.04   -0.07 0.06   -1.547729      4.620846 
1 1 1 -20 4  21 o 91.295  1.7755 86.303  145.900 145.900 69.677   4.5338  98.407   4.5338  -2.36  1.60   -0.14 0.35   -15.73470      3.550949 
1 1 1 -20 4  22 o 179.824 1.9146 175.250 302.400 302.400 315.886  9.7357  331.635  9.7357  0.20   -0.32  0.04  0.08   -4.378983      3.829144 
1 1 1 -20 4  23 o 115.855 1.8051 107.073 259.900 259.900 115.874  5.8701  154.197  5.8701  -0.74  -4.17  0.71  -0.26  -16.53890      3.610216 
1 1 1 -20 4  24 o 134.574 1.7803 129.986 157.800 157.800 206.836  6.7291  157.394  6.7291  -4.17  1.70   -0.49 0.49   18.36992       3.560563 
1 1 1 -20 4  25 o 267.401 2.2352 260.556 105.300 105.300 745.784  16.894  687.179  16.894  -0.35  1.28   0.17  0.10   10.95831       4.470305 
1 1 1 -20 4  26 o 185.587 1.9841 180.988 23.800  23.800  326.862  10.404  363.371  10.404  1.32   0.58   -0.21 -0.23  -9.836090      3.968163 
1 1 1 -20 4  27 o 126.698 2.0048 122.770 93.000  93.000  145.415  7.1586  176.865  7.1586  -0.13  2.60   0.63  0.07   -12.41151      4.009670 
1 1 1 -20 4  28 o 140.767 2.2675 136.794 274.900 274.900 208.363  9.0199  188.987  9.0199  0.05   -0.54  0.09  0.02   6.882278       4.534942 
1 1 1 -20 4  29 o 96.132  2.7279 93.034  95.700  95.700  78.840   7.3495  107.713  7.3495  -0.23  2.35   0.43  0.09   -15.01738      5.455730 
1 1 1 -20 4  30 o 63.695  2.9068 57.179  38.200  38.200  46.340   5.2019  35.507   5.2019  0.50   0.39   -0.02 -0.10  8.504101       5.813659 
1 1 1 -20 4  31 o 52.498  3.8538 46.790  272.500 272.500 21.189   5.5837  35.268   5.5837  0.03   -0.80  0.09  0.01   -13.40871      7.707615 
1 1 1 -20 4  32 o 90.128  2.5881 84.420  223.700 223.700 76.120   6.5859  87.240   6.5859  -0.58  -0.55  -0.01 -0.29  -6.168861      5.176142 
1 1 1 -20 4  33 o 39.695  7.9149 28.623  0.0000  0.0000  16.656   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 4  34 o 54.619  5.4610 49.903  0.0000  0.0000  30.209   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 4  35 f 39.050  13.022 33.333  0.0000  0.0000  15.988   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 4  36 o 100.111 7.2222 97.318  0.0000  0.0000  102.798  14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 4  37 o 121.238 7.0068 118.169 0.0000  0.0000  151.333  16.990  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 4  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 4  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 4  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 4  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 5  1  o 190.278 2.6528 183.924 76.900  76.900  400.214  14.222  326.624  14.222  1.39   5.97   1.31  -0.65  19.33765       5.305587 
1 1 1 -20 5  2  o 265.507 2.7120 258.434 357.000 357.000 755.138  20.330  658.163  20.330  3.57   -0.19  -0.57 0.06   18.26230       5.424086 
1 1 1 -20 5  3  o 137.937 1.7615 129.708 65.400  65.400  188.796  6.8723  191.946  6.8723  0.02   0.05   0.02  -0.02  -1.141754      3.523015 
1 1 1 -20 5  4  o 359.806 3.3533 351.469 277.100 277.100 1319.67  34.123  1274.81  34.123  0.20   -1.64  1.27  0.32   6.234009       6.706697 
1 1 1 -20 5  5  o 304.160 2.8409 296.112 292.300 292.300 949.757  24.435  903.464  24.435  0.51   -1.24  0.35  0.34   7.609863       5.681880 
1 1 1 -20 5  6  o 247.242 2.2459 241.765 237.600 237.600 628.383  15.701  595.549  15.701  -1.07  -1.68  0.48  -1.03  6.640091       4.491731 
1 1 1 -20 5  7  o 51.096  1.4971 41.364  359.500 359.500 29.923   2.1476  22.573   2.1476  1.49   -0.01  -0.42 0.01   7.191898       2.994191 
1 1 1 -20 5  8  o 123.317 1.5278 111.448 161.200 161.200 171.807  5.2974  133.675  5.2974  -5.31  1.81   -1.03 0.79   15.46074       3.055508 
1 1 1 -20 5  9  o 152.755 1.7253 145.360 126.900 126.900 247.020  7.4450  220.342  7.4450  -0.85  1.13   0.08  0.26   8.732193       3.450516 
1 1 1 -20 5  10 o 93.989  1.5656 88.602  132.000 132.000 95.591   4.1520  81.465   4.1520  -1.73  1.92   0.12  1.18   7.514885       3.131164 
1 1 1 -20 5  11 o 454.069 3.8275 442.767 178.100 178.100 2085.83  49.156  2051.08  49.156  -0.59  0.02   -0.52 0.03   3.825745       7.655081 
1 1 1 -20 5  12 o 187.429 1.9175 181.673 52.600  52.600  352.538  10.165  350.629  10.165  0.07   0.09   0.15  -0.55  0.5092621      3.835003 
1 1 1 -20 5  13 o 51.188  2.3252 46.398  254.600 254.600 30.114   3.3407  22.621   3.3407  -0.12  -0.45  0.05  -0.03  7.318798       4.650349 
1 1 1 -20 5  14 f 190.182 1.8431 184.513 15.800  15.800  398.210  9.8789  327.483  9.8789  6.15   1.74   -1.18 -0.72  18.59457       3.686216 
1 1 1 -20 5  15 o 143.324 1.5209 140.051 160.000 160.000 192.853  6.1564  218.624  6.1564  -3.06  1.11   -1.07 0.90   -8.990494      3.041830 
1 1 1 -20 5  16 o 76.782  1.5446 67.568  329.500 329.500 65.334   3.3407  52.974   3.3407  0.93   -0.55  -0.09 0.17   8.049110       3.089239 
1 1 1 -20 5  17 o 147.829 1.5869 144.088 146.700 146.700 213.088  6.6336  224.351  6.6336  -0.76  0.50   -0.25 0.57   -3.809418      3.173844 
1 1 1 -20 5  18 o 118.544 1.3823 113.106 33.300  33.300  132.721  4.6292  148.708  4.6292  1.46   0.96   -0.27 -0.63  -6.743324      2.764670 
1 1 1 -20 5  19 o 184.010 1.8637 179.257 158.200 158.200 358.647  9.6880  319.799  9.6880  -1.60  0.64   -0.23 0.22   10.55582       3.727470 
1 1 1 -20 5  20 o 158.141 1.7189 152.965 346.300 346.300 240.243  7.6836  260.573  7.6836  0.96   -0.23  -0.24 0.12   -6.427948      3.437732 
1 1 1 -20 5  21 o 274.683 2.2900 267.397 314.700 314.700 699.683  17.753  813.791  17.753  4.71   -4.76  0.01  1.41   -20.77087      4.579992 
1 1 1 -20 5  22 o 201.783 1.9570 196.680 264.600 264.600 399.975  11.167  415.343  11.167  -0.03  -0.33  0.09  -0.02  -3.807846      3.913917 
1 1 1 -20 5  23 o 224.820 2.3045 219.186 140.500 140.500 517.329  14.651  495.280  14.651  -0.56  0.46   -0.06 0.29   4.903595       4.608955 
1 1 1 -20 5  24 o 113.735 1.6764 109.839 263.200 263.200 129.857  5.3928  129.094  5.3928  -0.01  -0.05  0.22  -0.05  0.3356781      3.352797 
1 1 1 -20 5  25 o 93.714  2.0188 89.239  110.500 110.500 83.231   5.3451  92.776   5.3451  -0.32  0.86   0.35  0.31   -5.092537      4.037547 
1 1 1 -20 5  26 o 176.022 2.1401 171.427 90.500  90.500  293.455  10.642  327.721  10.642  -0.01  1.59   0.40  0.01   -9.733429      4.280153 
1 1 1 -20 5  27 o 321.471 2.7454 313.507 325.200 325.200 1054.51  24.960  1018.48  24.960  0.86   -0.60  -0.22 0.58   5.604187       5.490751 
1 1 1 -20 5  28 o 98.696  2.2137 94.056  205.700 205.700 81.274   6.1087  115.445  6.1087  -2.32  -1.12  -0.21 -0.26  -17.31091      4.427398 
1 1 1 -20 5  29 o 42.850  4.1535 36.526  41.900  41.900  24.864   4.7247  13.506   4.7247  0.85   0.76   -0.02 -0.19  13.75521       8.307029 
1 1 1 -20 5  30 o 206.184 2.3357 201.346 238.700 238.700 400.262  13.601  453.331  13.601  -1.62  -2.67  0.43  -0.82  -12.86940      4.671409 
1 1 1 -20 5  31 o 120.832 2.3181 117.035 131.100 131.100 147.897  7.9222  145.081  7.9222  -0.12  0.14   0.05  0.39   1.165138       4.636216 
1 1 1 -20 5  32 o 114.519 2.7423 111.621 138.600 138.600 137.398  8.8767  126.421  8.8767  -0.30  0.26   -0.02 0.12   4.792450       5.484574 
1 1 1 -20 5  33 f 95.974  3.1773 93.553  194.400 194.400 102.655  8.5903  83.565   8.5903  -1.33  -0.34  -0.34 -0.19  9.945175       6.354617 
1 1 1 -20 5  34 o 151.262 4.5591 147.433 0.0000  0.0000  230.889  13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 5  35 o 27.482  10.393 15.090  0.0000  0.0000  6.1087   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 5  36 o 86.319  8.4314 82.555  0.0000  0.0000  77.456   14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 5  37 o 82.702  8.0788 79.790  0.0000  0.0000  71.157   13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 5  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 5  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 5  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 5  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 6  1  o 107.320 2.0283 93.682  295.100 295.100 116.638  6.1564  113.917  6.1564  0.06   -0.13  0.10  0.12   1.267365       4.056525 
1 1 1 -20 6  2  o 147.677 1.6796 141.072 342.000 342.000 220.485  7.0154  215.952  7.0154  0.18   -0.06  -0.13 0.09   1.535019       3.359266 
1 1 1 -20 6  3  o 192.695 1.9264 187.917 73.700  73.700  370.816  10.499  372.391  10.499  0.02   0.05   0.16  -0.10  -0.4086609     3.852784 
1 1 1 -20 6  4  o 239.657 2.3730 233.823 84.300  84.300  563.717  16.083  586.481  16.083  0.09   0.87   0.44  -0.09  -4.749374      4.745984 
1 1 1 -20 6  5  o 139.397 1.6948 134.546 209.500 209.500 198.055  6.6814  190.849  6.6814  -0.30  -0.17  -0.10 -0.16  2.584824       3.389646 
1 1 1 -20 6  6  o 121.300 1.4648 114.030 188.500 188.500 160.448  5.0110  134.534  5.0110  -2.43  -0.36  -0.49 -0.15  10.68184       2.929639 
1 1 1 -20 6  7  o 125.780 1.4357 117.918 355.900 355.900 154.578  5.1065  162.023  5.1065  0.88   -0.06  -0.83 0.12   -2.959511      2.871334 
1 1 1 -20 6  8  o 74.829  1.5867 70.921  130.600 130.600 78.029   3.1975  37.654   3.1975  -8.97  10.48  0.40  2.58   26.97784       3.173345 
1 1 1 -20 6  9  o 206.137 2.0634 200.801 185.700 185.700 437.773  12.026  413.052  12.026  -0.87  -0.09  -0.25 -0.05  5.996262       4.126717 
1 1 1 -20 6  10 o 224.802 2.4259 218.356 86.500  86.500  527.017  15.415  485.449  15.415  0.14   2.24   0.78  -0.10  9.245422       4.851778 
1 1 1 -20 6  11 o 291.338 2.8739 283.699 340.400 340.400 879.841  23.671  821.427  23.671  2.04   -0.73  -0.60 0.49   10.02518       5.747773 
1 1 1 -20 6  12 o 108.909 1.6677 101.827 338.200 338.200 151.142  5.0110  90.151   5.0110  12.42  -4.98  -1.83 1.75   28.00108       3.335375 
1 1 1 -20 6  13 o 62.046  2.1591 57.649  1.2000  1.2000  56.935   3.5316  23.719   3.5316  10.53  0.22   -2.00 -0.08  26.76739       4.318292 
1 1 1 -20 6  14 o 229.340 2.2026 223.677 307.500 307.500 557.799  14.269  496.378  14.269  3.14   -4.10  0.51  1.89   13.39079       4.405239 
1 1 1 -20 6  15 o 189.537 1.6469 185.223 275.700 275.700 358.742  8.8290  360.269  8.8290  0.01   -0.11  0.76  0.15   -0.4028625     3.293833 
1 1 1 -20 6  16 o 141.570 1.5631 136.596 197.800 197.800 211.704  6.2519  189.703  6.2519  -2.26  -0.72  -0.82 -0.58  7.770325       3.126187 
1 1 1 -20 6  17 o 177.927 1.9833 173.742 154.800 154.800 330.346  9.9743  303.811  9.9743  -3.08  1.45   -1.64 1.97   7.456604       3.966558 
1 1 1 -20 6  18 o 216.520 1.9305 209.951 343.100 343.100 428.658  11.788  511.841  11.788  7.34   -2.23  -1.60 1.07   -19.20909      3.861037 
1 1 1 -20 6  19 o 142.997 1.6329 138.716 23.500  23.500  187.317  6.5859  222.728  6.5859  3.26   1.42   -0.62 -0.66  -12.38185      3.265858 
1 1 1 -20 6  20 o 130.083 1.6994 125.279 141.400 141.400 172.570  6.2519  166.175  6.2519  -0.15  0.12   -0.02 0.07   2.458069       3.398856 
1 1 1 -20 6  21 o 297.858 2.5121 290.296 123.300 123.300 842.569  21.142  936.346  21.142  -1.80  2.74   0.25  0.58   -15.74203      5.024251 
1 1 1 -20 6  22 o 224.961 2.2284 219.487 164.400 164.400 491.940  14.174  521.958  14.174  -1.10  0.31   -0.33 0.20   -6.671906      4.456711 
1 1 1 -20 6  23 o 175.354 1.9414 170.414 171.200 171.200 277.850  9.5925  339.414  9.5925  -4.64  0.72   -0.82 0.26   -17.55426      3.882723 
1 1 1 -20 6  24 o 159.094 1.9302 155.240 178.000 178.000 253.128  8.6858  253.701  8.6858  -0.03  0.00   -0.34 0.02   -0.1799774     3.860484 
1 1 1 -20 6  25 o 126.456 1.9663 119.750 195.600 195.600 147.372  7.0154  173.429  7.0154  -1.76  -0.49  -0.38 -0.23  -10.30293      3.932616 
1 1 1 -20 6  26 o 182.913 2.3893 178.399 45.700  45.700  339.223  12.361  331.396  12.361  0.17   0.17   0.00  -0.20  2.139481       4.778606 
1 1 1 -20 6  27 f 155.907 1.9699 151.966 347.800 347.800 247.354  8.6858  239.623  8.6858  0.08   -0.02  -0.01 0.01   2.479462       3.939759 
1 1 1 -20 6  28 o 154.124 2.0425 150.115 111.800 111.800 259.953  8.8767  217.049  8.8767  -0.75  1.87   0.22  0.21   13.91862       4.085011 
1 1 1 -20 6  29 o 75.926  2.7611 70.996  7.7000  7.7000  53.785   5.9178  62.137   5.9178  0.79   0.11   -0.36 -0.10  -5.499886      5.522130 
1 1 1 -20 6  30 o 75.542  2.4141 69.013  169.400 169.400 59.846   5.1542  54.740   5.1542  -0.58  0.11   -0.46 0.18   3.379913       4.828208 
1 1 1 -20 6  31 o 190.281 2.4145 185.559 178.600 178.600 382.890  12.981  344.711  12.981  -2.12  0.05   -0.72 0.03   10.03235       4.828918 
1 1 1 -20 6  32 o 120.835 2.7943 117.673 239.800 239.800 152.622  9.5448  141.311  9.5448  -0.35  -0.61  0.20  -0.36  4.680183       5.588621 
1 1 1 -20 6  33 o 24.736  9.0006 20.515  0.0000  0.0000  5.2974   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 6  34 o 94.988  4.8986 92.174  0.0000  0.0000  91.296   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 6  35 o 45.782  9.0790 40.945  0.0000  0.0000  22.526   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 6  36 o 140.207 6.7736 136.656 0.0000  0.0000  202.111  18.994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 6  37 o 38.182  12.759 32.612  0.0000  0.0000  15.892   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 6  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 6  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 6  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 7  1  o 277.098 3.1909 270.102 86.600  86.600  778.427  25.007  760.722  25.007  0.01   0.16   0.04  -0.01  3.194824       6.381783 
1 1 1 -20 7  2  f 79.845  1.9687 66.925  227.800 227.800 68.198   4.4383  59.560   4.4383  -0.68  -0.75  0.04  -0.40  5.409294       3.937386 
1 1 1 -20 7  3  o 96.642  1.3327 81.966  206.500 206.500 103.800  3.6270  83.613   3.6270  -4.06  -2.03  -1.05 -1.40  10.44433       2.665458 
1 1 1 -20 7  4  f 209.867 2.1265 203.986 28.200  28.200  410.475  12.599  472.373  12.599  5.27   2.82   -1.10 -1.65  -14.74696      4.252905 
1 1 1 -20 7  5  o 125.188 1.7410 117.665 36.100  36.100  147.611  6.1564  166.318  6.1564  0.99   0.72   -0.09 -0.27  -7.471916      3.482011 
1 1 1 -20 7  6  o 224.993 2.2895 219.466 164.000 164.000 532.982  14.556  481.297  14.556  -2.55  0.73   -0.58 0.36   11.48596       4.579077 
1 1 1 -20 7  7  o 183.257 1.8873 177.649 19.900  19.900  375.111  9.7357  299.230  9.7357  6.91   2.50   -1.15 -0.96  20.70355       3.774615 
1 1 1 -20 7  8  o 235.385 2.4946 229.797 229.900 229.900 552.788  16.608  556.940  16.608  -0.12  -0.14  0.11  -0.62  -0.8819580     4.989131 
1 1 1 -20 7  9  o 183.769 2.1269 178.437 5.7000  5.7000  386.231  10.977  293.121  10.977  9.17   0.92   -1.67 -0.34  25.33330       4.253778 
1 1 1 -20 7  10 o 164.884 2.5347 159.689 183.000 183.000 227.883  11.692  320.658  11.692  -9.37  -0.49  -1.63 -0.17  -28.13359      5.069410 
1 1 1 -20 7  11 o 244.721 2.5313 238.501 261.800 261.800 618.075  17.515  581.947  17.515  -0.11  -0.76  0.15  -0.04  7.381302       5.062515 
1 1 1 -20 7  12 o 24.586  4.8793 18.631  353.800 353.800 6.4428   3.5316  6.0610   3.5316  0.06   -0.01  -0.29 0.06   0.6704464      9.758631 
1 1 1 -20 7  13 o 93.546  1.8521 88.294  185.700 185.700 112.342  4.7724  65.907   4.7724  -9.62  -0.96  -1.75 -0.35  24.81974       3.704239 
1 1 1 -20 7  14 o 226.280 2.0215 220.664 331.500 331.500 496.808  12.933  528.640  12.933  1.07   -0.58  -0.20 0.31   -7.033722      4.042992 
1 1 1 -20 7  15 o 59.165  2.0702 54.677  173.900 173.900 51.112   3.2452  22.001   3.2452  -8.64  0.92   -1.53 0.33   24.60196       4.140412 
1 1 1 -20 7  16 o 81.912  2.0878 78.682  181.300 181.300 73.829   4.8201  60.848   4.8201  -2.95  -0.07  -1.76 -0.08  7.923759       4.175642 
1 1 1 -20 7  17 o 64.250  1.5282 52.772  55.000  55.000  37.511   2.7680  45.290   2.7680  0.45   0.64   0.06  -0.17  -6.053699      3.056489 
1 1 1 -20 7  18 o 193.481 1.8251 188.689 54.100  54.100  352.824  9.9743  397.255  9.9743  1.55   2.14   0.19  -0.59  -11.48206      3.650103 
1 1 1 -20 7  19 f 66.564  2.1846 58.049  163.400 163.400 33.550   4.0088  56.696   4.0088  -4.39  1.31   -0.76 0.50   -17.38628      4.369207 
1 1 1 -20 7  20 o 343.622 3.0003 335.207 170.800 170.800 1171.86  29.159  1195.96  29.159  -0.82  0.13   -0.93 0.31   -3.506866      6.000669 
1 1 1 -20 7  21 o 241.368 2.2816 234.871 24.100  24.100  616.404  15.558  551.595  15.558  4.37   1.95   -1.14 -1.28  13.42537       4.563137 
1 1 1 -20 7  22 o 239.621 2.4839 233.413 21.600  21.600  643.368  16.751  511.030  16.751  8.26   3.27   -1.10 -1.03  27.61421       4.967854 
1 1 1 -20 7  23 o 50.298  3.1009 33.202  240.000 240.000 22.621   4.3906  28.300   4.3906  -0.40  -0.69  0.20  -0.34  -5.645569      6.201781 
1 1 1 -20 7  24 o 118.531 1.6694 113.518 338.000 338.000 129.714  5.5837  152.001  5.5837  0.97   -0.39  -0.12 0.11   -9.401421      3.338890 
1 1 1 -20 7  25 o 211.790 2.0958 206.253 11.300  11.300  437.964  12.551  460.824  12.551  0.83   0.17   -0.34 -0.14  -5.396820      4.191587 
1 1 1 -20 7  26 o 25.472  7.2433 12.029  0.0000  0.0000  6.7291   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 7  27 o 48.276  3.5795 41.376  210.300 210.300 29.684   4.7724  17.944   4.7724  -1.50  -0.88  -0.23 -0.41  12.15940       7.158992 
1 1 1 -20 7  28 o 136.968 1.9363 133.288 17.000  17.000  177.725  7.4927  198.532  7.4927  1.14   0.35   -0.29 -0.19  -7.595825      3.872617 
1 1 1 -20 7  29 o 136.488 2.1156 133.018 24.500  24.500  178.440  8.1608  195.335  8.1608  0.43   0.20   -0.06 -0.06  -6.188919      4.231140 
1 1 1 -20 7  30 o 26.125  8.9465 13.710  0.0000  0.0000  6.4905   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 7  31 o 158.464 2.6833 154.448 355.000 355.000 253.940  12.026  251.124  12.026  0.03   -0.00  -0.03 0.00   0.8884430      5.366587 
1 1 1 -20 7  32 o 20.911  9.0203 9.6298  0.0000  0.0000  -0.3341  6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 7  33 o 117.325 3.3337 114.390 355.200 355.200 152.717  11.024  126.183  11.024  0.92   -0.08  -0.13 0.02   11.30817       6.667418 
1 1 1 -20 7  34 f 74.646  5.7541 69.263  0.0000  0.0000  56.648   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 7  35 o 98.686  4.6909 96.187  0.0000  0.0000  98.693   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 7  36 o 64.350  10.197 61.320  0.0000  0.0000  44.240   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 7  37 o 96.159  7.7920 91.746  0.0000  0.0000  96.259   14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 7  38 o 28.939  13.236 22.159  0.0000  0.0000  -6.6814  17.324  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 7  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 8  1  o 70.118  2.0489 63.341  38.600  38.600  40.327   4.0088  58.987   4.0088  3.12   2.49   -0.25 -1.10  -13.30616      4.097737 
1 1 1 -20 8  2  o 233.163 2.6966 226.705 218.100 218.100 581.947  17.753  508.500  17.753  -2.68  -2.10  -0.17 -0.71  15.75020       5.393226 
1 1 1 -20 8  3  o 177.257 2.0466 172.905 206.200 206.200 317.365  10.261  311.686  10.261  -0.19  -0.09  -0.14 -0.18  1.601974       4.093285 
1 1 1 -20 8  4  o 242.839 2.7052 236.922 313.300 313.300 619.554  18.565  562.667  18.565  1.38   -1.46  0.03  0.46   11.71294       5.410441 
1 1 1 -20 8  5  o 286.111 2.5072 278.467 210.300 210.300 795.465  20.283  844.669  20.283  -1.74  -1.01  -0.39 -0.70  -8.598663      5.014453 
1 1 1 -20 8  6  o 237.691 2.1706 231.582 190.700 190.700 520.097  14.556  613.111  14.556  -7.50  -1.41  -1.85 -0.72  -19.56618      4.341232 
1 1 1 -20 8  7  o 124.922 1.4906 118.263 214.200 214.200 141.884  5.2496  171.091  5.2496  -2.95  -2.01  -0.36 -0.91  -11.69012      2.981276 
1 1 1 -20 8  8  o 130.074 1.6875 125.867 246.400 246.400 162.262  6.2041  176.531  6.2041  -0.81  -1.86  1.04  -1.12  -5.485138      3.374926 
1 1 1 -20 8  9  o 175.009 1.9767 170.495 22.500  22.500  301.425  9.7834  311.829  9.7834  0.38   0.16   -0.16 -0.16  -2.972382      3.953326 
1 1 1 -20 8  10 o 42.898  2.6752 32.599  321.000 321.000 13.601   3.1498  24.005   3.1498  2.16   -1.74  -0.17 0.79   -12.12635      5.350465 
1 1 1 -20 8  11 o 140.104 1.7956 132.669 221.000 221.000 204.784  7.1109  188.319  7.1109  -1.47  -1.27  -0.18 -1.25  5.875900       3.591233 
1 1 1 -20 8  12 o 108.370 2.4087 104.328 36.100  36.100  98.312   7.3018  138.686  7.3018  4.22   3.08   -0.34 -1.06  -18.62804      4.817493 
1 1 1 -20 8  13 o 122.489 1.7772 117.117 230.900 230.900 152.908  6.1564  147.467  6.1564  -0.19  -0.23  0.04  -0.20  2.220825       3.554428 
1 1 1 -20 8  14 o 72.601  1.8371 58.318  67.100  67.100  50.683   3.7702  54.883   3.7702  0.41   0.98   1.10  -1.13  -2.892334      3.674224 
1 1 1 -20 8  15 o 167.880 1.9916 163.762 60.000  60.000  295.126  9.4494  269.498  9.4494  0.55   0.96   0.13  -0.22  7.632767       3.983128 
1 1 1 -20 8  16 o 169.408 1.9223 165.082 113.400 113.400 286.822  9.2107  287.776  9.2107  -0.01  0.02   0.05  0.05   -0.2817078     3.844566 
1 1 1 -20 8  17 o 144.996 1.6874 141.594 37.000  37.000  211.799  6.9200  209.031  6.9200  0.23   0.17   -0.28 -1.00  0.9544983      3.374760 
1 1 1 -20 8  18 o 135.090 1.6601 130.755 41.400  41.400  208.172  6.2996  158.778  6.2996  4.92   4.34   -0.18 -1.42  18.28199       3.320145 
1 1 1 -20 8  19 o 242.691 2.1451 236.257 6.3000  6.3000  630.626  14.699  550.402  14.699  4.35   0.48   -0.88 -0.20  16.52800       4.290169 
1 1 1 -20 8  20 o 91.021  1.7978 87.814  44.100  44.100  97.118   4.5815  69.868   4.5815  3.41   3.30   -0.04 -1.16  14.96928       3.595515 
1 1 1 -20 8  21 o 79.699  1.7998 60.695  256.000 256.000 64.809   4.0565  62.375   4.0565  -0.02  -0.09  0.04  -0.02  1.526947       3.599531 
1 1 1 -20 8  22 o 121.937 1.7853 118.157 5.1000  5.1000  145.797  6.1564  151.954  6.1564  0.34   0.03   -0.24 -0.04  -2.524414      3.570636 
1 1 1 -20 8  23 o 69.993  2.4301 62.702  191.000 191.000 60.419   4.7247  38.943   4.7247  -4.45  -0.86  -1.31 -0.53  15.34151       4.860113 
1 1 1 -20 8  24 o 71.462  3.4588 64.051  27.000  27.000  43.238   6.9200  60.085   6.9200  2.04   1.04   -0.49 -0.68  -11.78712      6.917547 
1 1 1 -20 8  25 o 42.539  3.6921 35.632  18.300  18.300  11.883   4.0565  26.391   4.0565  2.48   0.82   -0.43 -0.32  -17.48658      7.384295 
1 1 1 -20 8  26 f 84.910  2.0074 78.091  83.500  83.500  70.632   4.8201  73.877   4.8201  0.01   0.11   0.05  -0.01  -1.910988      4.014833 
1 1 1 -20 8  27 o 107.920 2.0356 103.820 151.900 151.900 109.431  6.2041  124.273  6.2041  -0.77  0.41   -0.13 0.19   -6.876480      4.071233 
1 1 1 -20 8  28 o 149.677 2.2032 145.840 205.700 205.700 207.695  9.3062  242.391  9.3062  -2.46  -1.19  -0.53 -0.66  -11.59009      4.406345 
1 1 1 -20 8  29 o 74.814  2.3851 71.760  191.600 191.600 45.004   4.9633  68.627   4.9633  -2.86  -0.59  -0.50 -0.22  -15.78799      4.770200 
1 1 1 -20 8  30 o 101.015 2.4467 97.358  227.900 227.900 93.205   6.9677  112.295  6.9677  -0.90  -0.99  0.03  -0.32  -9.448944      4.893466 
1 1 1 -20 8  31 f 75.352  4.8768 70.233  0.0000  0.0000  57.364   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 8  32 f 59.892  5.2990 55.823  0.0000  0.0000  36.366   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 8  33 o 118.458 4.7539 115.460 0.0000  0.0000  141.931  11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 8  34 o 57.249  7.1275 53.788  0.0000  0.0000  33.789   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 8  35 o 94.901  5.1545 92.400  0.0000  0.0000  91.630   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 8  36 f 22.466  10.545 17.574  0.0000  0.0000  -10.6425 12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 8  37 o 92.842  8.2760 90.107  0.0000  0.0000  90.771   15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 8  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 8  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 9  1  o 115.736 1.9701 107.612 316.100 316.100 141.025  6.4428  127.328  6.4428  0.52   -0.50  -0.01 0.18   5.917274       3.940155 
1 1 1 -20 9  2  o 180.931 2.2124 176.236 190.800 190.800 311.256  11.311  344.759  11.311  -1.28  -0.24  -0.24 -0.10  -9.258301      4.424702 
1 1 1 -20 9  3  o 184.018 1.8523 179.335 142.000 142.000 333.734  9.6403  344.186  9.6403  -0.14  0.11   -0.01 0.05   -2.839844      3.704697 
1 1 1 -20 9  4  o 129.218 1.3980 123.423 253.400 253.400 160.401  5.1065  173.859  5.1065  -0.35  -1.18  0.48  -0.31  -5.207527      2.796062 
1 1 1 -20 9  5  o 247.979 2.3687 241.618 237.900 237.900 596.933  16.608  635.112  16.608  -0.48  -0.77  0.08  -0.17  -7.698059      4.737435 
1 1 1 -20 9  6  o 170.747 2.2805 165.889 121.500 121.500 335.309  10.929  251.601  10.929  -4.03  6.59   0.61  1.20   24.51237       4.561059 
1 1 1 -20 9  7  o 149.151 1.8007 144.189 83.300  83.300  234.803  7.5881  210.845  7.5881  0.13   1.12   0.22  -0.05  8.031265       3.601347 
1 1 1 -20 9  8  o 269.155 2.7158 262.107 351.400 351.400 699.969  20.665  752.466  20.665  1.92   -0.29  -0.59 0.18   -9.752106      5.431529 
1 1 1 -20 9  9  f 172.261 2.0985 167.567 44.300  44.300  281.095  10.213  313.595  10.213  1.38   1.35   -0.01 -0.53  -9.433411      4.196999 
1 1 1 -20 9  10 o 328.539 3.2869 320.633 87.800  87.800  1082.10  30.543  1083.62  30.543  0.00   0.05   0.97  -0.07  -0.2324219     6.573784 
1 1 1 -20 9  11 o 43.944  2.2881 34.542  229.400 229.400 24.864   2.7680  14.508   2.7680  -2.33  -2.72  0.19  -1.24  11.78335       4.576130 
1 1 1 -20 9  12 o 153.295 1.7528 147.727 317.200 317.200 250.504  7.5881  220.390  7.5881  2.94   -2.72  -0.15 1.89   9.822205       3.505578 
1 1 1 -20 9  13 o 124.941 1.6525 119.885 117.300 117.300 170.423  5.8223  142.647  5.8223  -0.62  1.20   0.09  0.13   11.11541       3.304965 
1 1 1 -20 9  14 f 264.007 2.5888 257.726 211.900 211.900 683.982  19.328  712.902  19.328  -1.25  -0.78  -0.48 -0.97  -5.477295      5.177645 
1 1 1 -20 9  15 f 139.572 1.6837 136.180 65.000  65.000  209.222  6.6336  181.208  6.6336  1.80   3.86   1.29  -1.55  10.03572       3.367309 
1 1 1 -20 9  16 o 143.005 1.7968 138.978 267.300 267.300 190.562  7.2541  219.340  7.2541  -0.12  -2.55  0.74  -0.07  -10.06178      3.593539 
1 1 1 -20 9  17 o 152.480 1.8389 148.838 31.400  31.400  245.397  7.9222  220.438  7.9222  1.34   0.82   -0.20 -0.39  8.184616       3.677800 
1 1 1 -20 9  18 o 93.344  1.6292 80.333  15.600  15.600  81.895   4.2952  92.680   4.2952  1.28   0.36   -0.50 -0.30  -5.777390      3.258403 
1 1 1 -20 9  19 o 171.106 2.0135 166.801 257.600 257.600 307.820  9.7357  278.852  9.7357  -0.32  -1.46  0.41  -0.19  8.465073       4.027039 
1 1 1 -20 9  20 o 209.271 2.2902 204.247 39.300  39.300  429.708  13.554  447.938  13.554  0.63   0.51   -0.11 -0.53  -4.355743      4.580396 
1 1 1 -20 9  21 o 191.701 2.0332 187.075 221.200 221.200 368.812  11.024  367.284  11.024  -0.06  -0.05  -0.07 -0.51  0.3983154      4.066398 
1 1 1 -20 9  22 o 75.290  2.1514 70.045  3.5000  3.5000  56.648   4.5815  56.935   4.5815  0.01   0.00   -0.05 -0.01  -0.1901627     4.302843 
1 1 1 -20 9  23 o 132.814 2.0581 128.973 178.000 178.000 177.629  7.7313  175.816  7.7313  -0.03  0.00   -0.02 0.00   0.6827393      4.116223 
1 1 1 -20 9  24 o 197.365 2.0519 192.363 263.200 263.200 386.040  11.454  394.630  11.454  -0.01  -0.10  0.03  -0.01  -2.176270      4.103782 
1 1 1 -20 9  25 o 110.721 1.8147 107.220 11.600  11.600  128.139  5.6792  117.592  5.6792  0.69   0.14   -0.27 -0.12  4.762871       3.629441 
1 1 1 -20 9  26 o 64.760  2.5683 60.397  219.700 219.700 37.034   4.6770  47.485   4.6770  -0.30  -0.25  -0.01 -0.04  -8.069515      5.136591 
1 1 1 -20 9  27 o 28.898  7.2678 21.081  0.0000  0.0000  8.8290   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 9  28 o 90.287  2.1317 85.755  38.400  38.400  84.997   5.4405  78.649   5.4405  0.24   0.19   -0.03 -0.11  3.515060       4.263314 
1 1 1 -20 9  29 o 57.065  3.5274 51.507  115.400 115.400 35.602   5.6792  30.305   5.6792  -0.10  0.20   0.03  0.04   4.641548       7.054721 
1 1 1 -20 9  30 o 30.334  7.2472 6.4655  0.0000  0.0000  9.7834   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 9  31 o 53.795  5.0124 51.054  0.0000  0.0000  29.303   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 9  32 o 105.917 3.0828 102.907 96.600  96.600  104.038  9.2107  122.985  9.2107  -0.10  0.89   0.17  0.04   -8.944031      6.165617 
1 1 1 -20 9  33 o 28.648  10.502 23.275  0.0000  0.0000  7.4450   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 9  34 o 49.059  8.8873 44.795  0.0000  0.0000  26.010   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 9  35 o 56.154  7.0540 52.008  0.0000  0.0000  32.596   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 9  36 o 27.759  10.737 20.625  0.0000  0.0000  6.2519   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 9  37 o 59.239  11.695 53.952  0.0000  0.0000  39.850   13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 9  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -20 10 1  o 67.175  1.9063 61.525  151.100 151.100 53.546   3.5793  37.511   3.5793  -1.41  0.78   -0.12 0.19   11.93546       3.812625 
1 1 1 -20 10 2  o 182.551 2.1691 177.659 149.500 149.500 363.562  11.167  305.148  11.167  -4.52  2.67   -0.68 1.23   15.99939       4.338151 
1 1 1 -20 10 3  o 310.883 2.7843 303.394 129.200 129.200 976.148  24.482  961.306  24.482  -0.37  0.45   0.19  0.93   2.387115       5.568688 
1 1 1 -20 10 4  o 138.022 1.6873 133.239 183.600 183.600 194.619  6.5859  186.744  6.5859  -0.32  -0.02  -0.14 -0.02  2.852631       3.374611 
1 1 1 -20 10 5  o 241.385 2.5875 235.192 98.200  98.200  604.378  17.658  563.621  17.658  -0.16  1.11   0.26  0.08   8.442215       5.175036 
1 1 1 -20 10 6  o 126.088 1.6378 120.163 128.900 128.900 144.747  5.8223  174.145  5.8223  -1.85  2.30   0.15  0.69   -11.65776      3.275683 
1 1 1 -20 10 7  o 53.451  2.0838 45.879  93.300  93.300  27.966   3.1498  29.255   3.1498  -0.01  0.18   0.27  0.03   -1.205345      4.167635 
1 1 1 -20 10 8  o 107.143 1.6542 96.026  135.100 135.100 111.102  5.0110  118.738  5.0110  -0.45  0.45   -0.00 0.35   -3.563385      3.308478 
1 1 1 -20 10 9  o 360.136 3.5985 351.128 260.100 260.100 1319.43  36.652  1284.45  36.652  -0.14  -0.82  0.58  -0.21  4.856781       7.196927 
1 1 1 -20 10 10 o 220.324 2.0719 214.705 60.700  60.700  522.292  12.885  451.088  12.885  0.87   1.54   0.08  -0.13  16.15898       4.143809 
1 1 1 -20 10 11 o 104.649 1.6451 99.931  318.400 318.400 112.629  4.8679  106.616  4.8679  0.20   -0.17  -0.01 0.09   2.873047       3.290106 
1 1 1 -20 10 12 o 38.811  2.4214 34.320  68.500  68.500  21.046   2.5294  10.118   2.5294  0.88   2.23   0.30  -0.28  14.07956       4.842873 
1 1 1 -20 10 13 o 63.870  2.4991 52.805  239.600 239.600 32.643   4.4383  50.015   4.4383  -1.53  -2.61  0.35  -0.63  -13.59924      4.998144 
1 1 1 -20 10 14 o 165.678 1.8231 161.484 146.200 146.200 278.756  8.5426  270.834  8.5426  -0.16  0.11   -0.03 0.07   2.390839       3.646238 
1 1 1 -20 10 15 o 135.793 1.8680 130.949 278.800 278.800 170.566  7.1586  199.200  7.1586  0.27   -1.72  0.31  0.10   -10.54338      3.736091 
1 1 1 -20 10 16 o 222.846 2.4744 217.202 208.200 208.200 538.328  15.558  458.390  15.558  -2.96  -1.59  -0.32 -0.48  17.93570       4.948703 
1 1 1 -20 10 17 o 83.155  2.0292 75.840  53.700  53.700  68.532   4.7724  69.964   4.7724  0.07   0.10   0.09  -0.27  -0.8608780     4.058377 
1 1 1 -20 10 18 o 283.537 2.5532 276.348 227.100 227.100 819.232  20.474  792.554  20.474  -0.27  -0.29  0.01  -0.12  4.704468       5.106402 
1 1 1 -20 10 19 o 30.530  4.1668 26.410  282.200 282.200 14.890   3.4839  5.1065   3.4839  0.31   -1.42  0.21  0.09   15.96941       8.333623 
1 1 1 -20 10 20 o 56.369  2.9723 46.260  202.700 202.700 29.112   4.7247  34.791   4.7247  -0.46  -0.19  -0.13 -0.13  -5.037502      5.944558 
1 1 1 -20 10 21 o 96.354  1.8231 89.730  24.300  24.300  97.882   4.9633  88.194   4.9633  0.26   0.12   -0.03 -0.03  5.027313       3.646127 
1 1 1 -20 10 22 o 139.545 1.9855 136.066 39.200  39.200  206.645  7.8267  183.881  7.8267  0.67   0.55   -0.03 -0.16  8.156662       3.971085 
1 1 1 -20 10 23 o 33.644  6.9724 24.619  0.0000  0.0000  11.883   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 10 24 o 83.577  2.3826 79.081  252.400 252.400 71.443   5.6314  68.723   5.6314  -0.01  -0.04  0.01  -0.01  1.627411       4.765206 
1 1 1 -20 10 25 f 76.395  2.1115 70.614  318.800 318.800 51.208   4.5338  66.336   4.5338  0.67   -0.59  -0.02 0.12   -9.901497      4.222969 
1 1 1 -20 10 26 o 21.581  7.1325 13.736  0.0000  0.0000  4.5338   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 10 27 o 95.766  2.3971 92.229  124.500 124.500 89.196   6.4905  95.114   6.4905  -0.19  0.28   0.07  0.18   -3.089714      4.794242 
1 1 1 -20 10 28 o 25.185  7.8657 18.349  0.0000  0.0000  6.4905   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 10 29 o 101.138 3.1283 97.850  117.800 117.800 94.685   8.9244  112.152  8.9244  -0.39  0.74   0.09  0.14   -8.635216      6.256570 
1 1 1 -20 10 30 o 126.034 2.5596 122.816 151.500 151.500 168.084  9.1153  151.858  9.1153  -0.40  0.22   -0.04 0.06   6.437241       5.119106 
1 1 1 -20 10 31 f 66.621  4.5130 63.699  0.0000  0.0000  44.908   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 10 32 o 92.213  4.9684 88.899  0.0000  0.0000  86.333   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 10 33 o 41.046  9.9682 35.245  0.0000  0.0000  18.660   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 10 34 o 66.050  7.7313 62.573  0.0000  0.0000  45.433   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 10 35 o 27.025  10.842 20.715  0.0000  0.0000  4.9156   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 10 36 f 75.672  6.0544 71.759  0.0000  0.0000  58.939   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 11 1  o 114.437 2.3603 108.749 334.500 334.500 126.326  7.6359  136.109  7.6359  1.00   -0.48  -0.59 0.72   -4.274612      4.720685 
1 1 1 -20 11 2  o 77.354  2.1557 67.057  252.000 252.000 51.303   4.6770  69.200   4.6770  -0.48  -1.47  0.19  -0.14  -11.56792      4.311324 
1 1 1 -20 11 3  o 266.435 3.2391 259.589 250.100 250.100 747.598  24.387  677.396  24.387  -0.47  -1.30  0.16  -0.13  13.17435       6.478147 
1 1 1 -20 11 4  o 101.937 1.7569 96.683  351.900 351.900 122.412  5.0110  87.096   5.0110  4.70   -0.67  -0.82 0.24   17.32234       3.513888 
1 1 1 -20 11 5  o 114.437 1.8148 109.797 313.400 313.400 136.777  5.8701  125.514  5.8701  1.03   -1.09  0.06  1.07   4.920982       3.629624 
1 1 1 -20 11 6  o 198.504 2.4226 193.418 185.300 185.300 391.194  13.601  398.257  13.601  -0.16  -0.01  -0.11 -0.02  -1.779099      4.845187 
1 1 1 -20 11 7  o 141.375 1.8147 136.531 176.100 176.100 194.094  7.2541  206.120  7.2541  -0.86  0.06   -0.48 0.07   -4.253387      3.629455 
1 1 1 -20 11 8  o 193.467 2.0500 188.518 343.300 343.300 365.232  11.215  384.417  11.215  0.50   -0.15  -0.11 0.08   -4.958237      4.100063 
1 1 1 -20 11 9  o 129.776 1.6011 125.198 105.600 105.600 178.059  5.8701  159.303  5.8701  -0.17  0.60   0.07  0.04   7.226158       3.202134 
1 1 1 -20 11 10 o 80.512  1.7003 74.848  237.400 237.400 69.248   3.8657  60.657   3.8657  -0.40  -0.63  0.09  -0.20  5.334854       3.400668 
1 1 1 -20 11 11 o 52.891  1.9148 39.231  160.600 160.600 28.873   2.8634  27.155   2.8634  -0.30  0.11   -0.36 0.29   1.624165       3.829551 
1 1 1 -20 11 12 o 102.922 1.6896 96.352  292.300 292.300 110.338  4.9156  101.796  4.9156  0.23   -0.56  0.17  0.17   4.150055       3.379232 
1 1 1 -20 11 13 o 41.530  2.8289 34.834  132.500 132.500 23.242   3.1975  12.217   3.1975  -1.09  1.19   0.02  0.27   13.27257       5.657719 
1 1 1 -20 11 14 o 178.359 1.9206 173.850 19.400  19.400  324.094  9.6880  313.022  9.6880  0.09   0.03   -0.01 -0.01  3.103851       3.841265 
1 1 1 -20 11 15 o 198.264 2.2219 193.327 55.600  55.600  404.891  12.456  382.843  12.456  0.36   0.52   0.07  -0.18  5.560410       4.443734 
1 1 1 -20 11 16 o 218.669 2.4928 213.118 332.100 332.100 468.221  15.415  490.413  15.415  0.19   -0.10  -0.02 0.02   -5.074265      4.985692 
1 1 1 -20 11 17 o 145.194 2.0802 139.054 160.000 160.000 209.461  8.5426  212.897  8.5426  -0.18  0.07   -0.29 0.25   -1.183289      4.160417 
1 1 1 -20 11 18 o 89.764  1.8066 85.163  21.800  21.800  76.311   4.5815  85.187   4.5815  0.21   0.08   -0.02 -0.02  -4.944427      3.613130 
1 1 1 -20 11 19 o 105.346 1.8260 100.299 107.500 107.500 110.147  5.4405  112.152  5.4405  -0.04  0.11   0.17  0.12   -0.9513474     3.651924 
1 1 1 -20 11 20 o 88.895  1.9757 85.210  86.800  86.800  82.992   4.9633  75.452   4.9633  0.01   0.26   0.05  -0.01  4.241196       3.951398 
1 1 1 -20 11 21 o 69.477  2.3369 61.181  193.200 193.200 52.306   4.5815  44.670   4.5815  -0.59  -0.14  -0.17 -0.08  5.495262       4.673841 
1 1 1 -20 11 22 o 70.436  3.0227 64.033  253.200 253.200 46.865   6.0132  52.974   6.0132  -0.09  -0.29  0.08  -0.05  -4.336365      6.045309 
1 1 1 -20 11 23 o 115.503 2.0307 111.790 35.100  35.100  132.053  6.6336  135.489  6.6336  0.08   0.06   -0.02 -0.06  -1.487465      4.061362 
1 1 1 -20 11 24 o 52.129  3.6679 40.528  315.900 315.900 34.170   5.2974  21.428   5.2974  0.28   -0.27  -0.00 0.02   12.22197       7.335701 
1 1 1 -20 11 25 o 123.092 1.9413 119.828 322.500 322.500 168.800  6.7291  136.014  6.7291  1.63   -1.25  -0.09 0.32   13.31782       3.882558 
1 1 1 -20 11 26 o 62.832  2.2320 57.782  104.800 104.800 37.273   3.9611  42.093   3.9611  -0.08  0.32   0.08  0.05   -3.835751      4.464055 
1 1 1 -20 11 27 o 72.131  2.4650 69.152  20.600  20.600  65.907   4.9156  40.279   4.9156  1.90   0.71   -0.14 -0.12  17.76477       4.929941 
1 1 1 -20 11 28 o 126.225 1.9815 123.037 299.400 299.400 149.806  7.0632  170.423  7.0632  0.35   -0.63  0.05  0.08   -8.166710      3.962982 
1 1 1 -20 11 29 o 39.651  6.0782 35.626  0.0000  0.0000  16.035   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 11 30 o 61.718  4.2529 57.437  0.0000  0.0000  38.513   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 11 31 o 36.137  9.3672 30.436  0.0000  0.0000  14.317   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 11 32 o 39.814  9.6223 31.706  0.0000  0.0000  17.467   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 11 33 o 30.266  9.9515 19.854  0.0000  0.0000  9.6403   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 11 34 o 39.835  10.638 32.929  0.0000  0.0000  17.897   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 11 35 o 74.291  6.7452 68.792  0.0000  0.0000  57.269   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 12 1  o 143.044 2.1040 138.248 325.700 325.700 220.390  8.4949  189.990  8.4949  1.09   -0.74  -0.07 0.18   10.62614       4.207948 
1 1 1 -20 12 2  o 98.783  2.2725 92.977  48.900  48.900  100.602  6.3473  94.923   6.3473  0.09   0.10   0.00  -0.03  2.874573       4.544969 
1 1 1 -20 12 3  o 183.061 2.4159 178.431 357.400 357.400 347.097  12.504  324.571  12.504  0.99   -0.04  -0.37 0.03   6.152512       4.831825 
1 1 1 -20 12 4  o 58.781  2.0733 52.893  131.100 131.100 31.498   3.4361  37.845   3.4361  -0.79  0.90   0.08  0.61   -5.399128      4.146620 
1 1 1 -20 12 5  o 315.099 3.1942 307.074 213.500 213.500 949.518  28.444  1043.73  28.444  -1.20  -0.79  -0.07 -0.16  -14.94882      6.388338 
1 1 1 -20 12 6  o 130.283 1.6530 126.810 112.200 112.200 150.856  6.0610  190.037  6.0610  -1.09  2.67   0.34  0.34   -15.03706      3.306047 
1 1 1 -20 12 7  o 211.949 2.1514 206.552 5.3000  5.3000  428.133  12.885  472.182  12.885  1.28   0.12   -0.22 -0.04  -10.39153      4.302764 
1 1 1 -20 12 8  o 79.136  1.6873 73.997  20.800  20.800  58.510   3.7702  67.005   3.7702  0.56   0.21   -0.12 -0.11  -5.367249      3.374606 
1 1 1 -20 12 9  o 131.226 1.6214 127.263 203.800 203.800 180.254  6.0132  164.648  6.0132  -1.49  -0.66  -0.65 -0.72  5.946152       3.242708 
1 1 1 -20 12 10 o 107.975 1.6415 103.450 293.800 293.800 112.867  5.0110  120.599  5.0110  0.21   -0.47  0.18  0.20   -3.580116      3.282964 
1 1 1 -20 12 11 o 129.639 1.8810 125.883 124.900 124.900 185.169  6.8723  152.192  6.8723  -0.12  0.18   0.00  0.00   12.71893       3.761993 
1 1 1 -20 12 12 o 79.196  1.8783 74.657  52.400  52.400  67.243   4.1997  58.510   4.1997  0.69   0.90   0.15  -0.57  5.513878       3.756588 
1 1 1 -20 12 13 o 100.613 1.7688 97.759  43.400  43.400  121.887  4.9633  82.706   4.9633  3.37   3.19   -0.04 -0.76  19.47143       3.537629 
1 1 1 -20 12 14 f 33.289  3.8590 22.988  20.800  20.800  15.081   3.4361  8.1131   3.4361  0.41   0.16   -0.03 -0.03  10.93386       7.718031 
1 1 1 -20 12 15 o 63.920  2.2438 60.193  236.700 236.700 40.804   4.0565  41.090   4.0565  -0.01  -0.01  0.02  -0.05  -0.2239876     4.487507 
1 1 1 -20 12 16 o 41.528  3.4271 31.985  219.700 219.700 22.383   3.9134  12.933   3.9134  -0.95  -0.79  -0.05 -0.25  11.37704       6.854183 
1 1 1 -20 12 17 o 81.266  2.0789 76.611  240.700 240.700 70.107   4.7724  62.375   4.7724  -0.41  -0.74  0.24  -0.39  4.756760       4.157859 
1 1 1 -20 12 18 o 191.336 2.1519 186.414 35.900  35.900  361.749  11.645  372.296  11.645  0.26   0.19   -0.06 -0.19  -2.756149      4.303773 
1 1 1 -20 12 19 o 40.710  3.2494 29.921  94.700  94.700  14.794   3.7225  18.660   3.7225  -0.04  0.55   0.28  0.05   -4.747738      6.498719 
1 1 1 -20 12 20 o 111.152 1.8976 107.987 193.700 193.700 122.937  5.9655  124.703  5.9655  -0.07  -0.02  -0.09 -0.05  -0.7942963     3.795115 
1 1 1 -20 12 21 o 28.036  6.9256 20.510  0.0000  0.0000  8.3040   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 12 22 o 104.904 2.0593 101.047 2.6000  2.6000  113.249  6.1087  107.570  6.1087  0.26   0.01   -0.13 -0.01  2.706848       4.118598 
1 1 1 -20 12 23 o 68.516  2.5996 65.278  91.100  91.100  52.974   5.0110  41.759   5.0110  -0.02  1.17   0.35  0.01   8.184319       5.199294 
1 1 1 -20 12 24 o 95.325  2.6140 89.588  62.900  62.900  81.608   7.0154  101.748  7.0154  0.13   0.25   0.01  -0.01  -10.56358      5.227955 
1 1 1 -20 12 25 o 103.274 2.2324 100.499 296.900 296.900 95.544   6.4905  119.406  6.4905  1.06   -2.09  0.31  0.43   -11.55272      4.464855 
1 1 1 -20 12 26 f 76.346  2.3223 73.093  141.800 141.800 61.230   5.0110  56.028   5.0110  -0.19  0.15   -0.02 0.07   3.406799       4.644606 
1 1 1 -20 12 27 o 90.439  2.3808 87.631  160.600 160.600 91.773   6.0610  73.304   6.0610  -0.69  0.24   -0.05 0.04   10.21093       4.761569 
1 1 1 -20 12 28 o 29.363  7.7633 20.868  0.0000  0.0000  9.2585   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 12 29 o 91.294  2.9956 88.895  257.900 257.900 87.383   7.7313  81.274   7.7313  -0.09  -0.41  0.24  -0.11  3.345596       5.991179 
1 1 1 -20 12 30 o 64.844  4.2687 61.263  0.0000  0.0000  42.570   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 12 31 o 98.422  4.4368 95.517  0.0000  0.0000  98.216   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 12 32 o 35.544  9.6300 26.367  0.0000  0.0000  14.031   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 12 33 o 40.064  10.306 35.544  0.0000  0.0000  18.040   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 13 1  o 87.236  2.1667 81.248  10.200  10.200  74.593   5.3451  77.886   5.3451  0.02   0.00   -0.00 -0.00  -1.887398      4.333342 
1 1 1 -20 13 2  o 151.482 2.4656 147.741 339.600 339.600 245.254  10.547  215.188  10.547  1.95   -0.72  -0.54 0.47   9.923981       4.931193 
1 1 1 -20 13 3  o 119.296 1.9351 116.028 71.600  71.600  125.085  6.4905  161.069  6.4905  1.12   3.36   0.62  -0.46  -15.08176      3.870254 
1 1 1 -20 13 4  o 244.303 2.4165 237.905 132.200 132.200 550.020  16.656  648.236  16.656  -2.46  2.72   0.05  0.53   -20.10127      4.833049 
1 1 1 -20 13 5  o 269.891 2.5229 262.945 243.100 243.100 774.705  19.233  686.893  19.233  -1.13  -2.22  0.23  -0.32  16.26810       5.045814 
1 1 1 -20 13 6  o 284.196 2.7016 276.961 343.400 343.400 797.517  21.714  822.429  21.714  0.44   -0.13  -0.16 0.10   -4.382874      5.403245 
1 1 1 -20 13 7  o 72.203  1.7162 66.888  105.900 105.900 58.987   3.4839  45.815   3.4839  -0.29  1.03   0.15  0.10   9.121338       3.432325 
1 1 1 -20 13 8  o 37.606  2.1535 28.509  134.400 134.400 17.706   2.2430  11.024   2.2430  -1.48  1.51   0.02  0.84   8.883381       4.306976 
1 1 1 -20 13 9  o 98.509  1.8322 95.628  253.500 253.500 82.658   5.0588  112.867  5.0588  -0.94  -3.18  0.54  -0.35  -15.33321      3.664377 
1 1 1 -20 13 10 o 45.717  2.4647 23.587  76.000  76.000  24.817   3.1498  17.419   3.1498  0.13   0.51   0.06  -0.03  8.090187       4.929384 
1 1 1 -20 13 11 o 130.963 1.7274 124.916 53.000  53.000  178.488  6.3950  165.125  6.3950  0.34   0.45   0.05  -0.16  5.101746       3.454834 
1 1 1 -20 13 12 o 164.813 2.0272 160.629 135.700 135.700 268.639  9.4494  275.702  9.4494  -0.18  0.18   -0.00 0.20   -2.142776      4.054380 
1 1 1 -20 13 13 o 147.133 1.9845 143.417 59.500  59.500  210.749  8.2563  223.158  8.2563  0.10   0.17   0.01  -0.03  -4.216660      3.969090 
1 1 1 -20 13 14 o 69.829  2.1305 65.485  244.800 244.800 52.449   4.1997  45.433   4.1997  -0.31  -0.65  0.19  -0.23  5.023285       4.260995 
1 1 1 -20 13 15 o 52.826  2.6146 47.773  265.000 265.000 32.882   3.8657  23.528   3.8657  -0.08  -0.89  0.17  -0.03  8.853485       5.229235 
1 1 1 -20 13 16 o 101.349 1.9823 97.781  49.800  49.800  98.980   5.6792  106.997  5.6792  0.41   0.49   0.06  -0.37  -3.955452      3.964581 
1 1 1 -20 13 17 o 46.461  2.5879 38.336  128.100 128.100 17.228   3.3407  26.630   3.3407  -0.89  1.14   0.08  0.34   -10.11781      5.175739 
1 1 1 -20 13 18 o 29.757  3.7262 20.325  353.100 353.100 10.118   3.0543  8.1131   3.0543  0.13   -0.02  -0.03 0.01   3.848406       7.452363 
1 1 1 -20 13 19 f 82.422  1.9653 74.749  194.700 194.700 67.911   4.5815  68.341   4.5815  -0.02  -0.00  -0.06 -0.03  -0.2605591     3.930527 
1 1 1 -20 13 20 o 15.835  6.6567 2.3522  0.0000  0.0000  0.3818   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 13 21 o 135.029 2.0706 131.283 127.900 127.900 202.875  7.8745  164.123  7.8745  -1.95  2.51   0.18  0.69   14.34954       4.141147 
1 1 1 -20 13 22 o 117.028 2.1051 113.763 265.900 265.900 136.014  6.9677  138.973  6.9677  -0.02  -0.32  0.79  -0.11  -1.264191      4.210227 
1 1 1 -20 13 23 o 143.557 2.3630 139.756 337.300 337.300 202.016  9.5925  212.468  9.5925  0.76   -0.32  -0.48 0.49   -3.640228      4.726066 
1 1 1 -20 13 24 o 121.394 2.4742 118.363 195.700 195.700 149.567  8.4949  146.942  8.4949  -0.10  -0.03  -0.11 -0.07  1.081116       4.948348 
1 1 1 -20 13 25 o 20.773  8.0451 12.895  0.0000  0.0000  3.0066   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 13 26 o 90.008  3.3139 86.959  0.0000  0.0000  81.560   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 13 27 o 30.056  8.3040 23.971  0.0000  0.0000  9.7357   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 13 28 o 33.697  7.1558 28.350  0.0000  0.0000  12.170   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 13 29 o 54.074  4.8983 50.520  0.0000  0.0000  29.732   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 13 30 f 27.785  8.4911 19.129  0.0000  0.0000  8.2563   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 13 31 o 32.613  9.9748 27.810  0.0000  0.0000  11.645   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 13 32 o 63.153  5.9322 53.298  0.0000  0.0000  41.090   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 14 1  o 101.587 2.2578 98.626  280.100 280.100 117.926  6.4428  89.912   6.4428  0.64   -3.59  1.01  0.37   13.78827       4.515677 
1 1 1 -20 14 2  o 99.822  2.0795 92.161  244.800 244.800 102.177  5.8701  97.548   5.8701  -0.09  -0.18  0.07  -0.09  2.318741       4.158994 
1 1 1 -20 14 3  o 246.967 2.9394 240.721 262.100 262.100 635.589  20.521  589.726  20.521  -0.05  -0.38  0.03  -0.01  9.285248       5.878723 
1 1 1 -20 14 4  o 36.791  2.5434 32.255  203.100 203.100 17.419   2.5771  10.213   2.5771  -0.46  -0.19  -0.03 -0.03  9.793488       5.086794 
1 1 1 -20 14 5  o 102.617 1.7553 99.400  93.900  93.900  128.712  5.0110  84.519   5.0110  -0.44  6.38   1.17  0.16   21.53282       3.510580 
1 1 1 -20 14 6  o 106.548 1.7437 103.638 109.200 109.200 119.596  5.2496  107.952  5.2496  -0.19  0.56   0.12  0.10   5.464500       3.487359 
1 1 1 -20 14 7  o 100.605 1.8256 95.224  286.900 286.900 87.287   5.1542  116.542  5.1542  1.10   -3.62  0.77  0.51   -14.53944      3.651153 
1 1 1 -20 14 8  o 64.472  1.8822 59.839  127.800 127.800 49.681   3.3884  34.314   3.3884  -0.52  0.67   0.02  0.07   11.91777       3.764313 
1 1 1 -20 14 9  o 59.421  1.8371 51.891  223.100 223.100 41.615   3.0543  29.637   3.0543  -0.90  -0.84  -0.01 -0.20  10.07954       3.674124 
1 1 1 -20 14 10 o 153.430 2.1016 149.500 281.700 281.700 244.824  9.1153  227.310  9.1153  0.09   -0.44  0.08  0.04   5.707733       4.203109 
1 1 1 -20 14 11 o 162.395 2.1014 158.035 98.200  98.200  249.501  9.6403  279.711  9.6403  -0.27  1.90   0.60  0.18   -9.301163      4.202758 
1 1 1 -20 14 12 o 89.610  1.6819 84.660  128.200 128.200 72.731   4.2474  88.528   4.2474  -1.08  1.37   0.12  0.50   -8.814102      3.363810 
1 1 1 -20 14 13 o 82.398  1.7899 79.535  325.400 325.400 75.834   4.1520  60.657   4.1520  1.06   -0.73  -0.09 0.25   9.209099       3.579808 
1 1 1 -20 14 14 o 80.298  1.7691 76.934  129.900 129.900 59.703   4.0088  69.725   4.0088  -0.50  0.60   0.04  0.21   -6.240547      3.538191 
1 1 1 -20 14 15 o 36.883  3.4763 32.001  63.300  63.300  18.660   3.3884  9.8312   3.3884  0.23   0.45   0.02  -0.03  12.38725       6.952610 
1 1 1 -20 14 16 o 146.836 1.9574 143.165 123.000 123.000 232.273  8.1131  200.775  8.1131  -0.52  0.80   0.05  0.10   10.72554       3.914795 
1 1 1 -20 14 17 o 65.765  2.1142 61.169  302.600 302.600 38.609   3.9134  48.488   3.9134  0.42   -0.65  0.06  0.14   -7.510757      4.228322 
1 1 1 -20 14 18 o 131.979 2.0739 128.916 108.600 108.600 185.360  7.7313  164.600  7.7313  -0.74  2.20   0.85  0.65   7.864853       4.147726 
1 1 1 -20 14 19 o 128.003 1.9553 124.726 122.000 122.000 177.390  7.0632  151.906  7.0632  -0.53  0.86   0.05  0.11   9.954712       3.910653 
1 1 1 -20 14 20 o 29.784  5.3191 12.308  0.0000  0.0000  9.2585   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 14 21 o 74.021  2.2586 69.127  214.900 214.900 57.698   4.7247  52.496   4.7247  -0.09  -0.06  -0.00 -0.01  3.513817       4.517215 
1 1 1 -20 14 22 o 102.880 2.5651 99.863  77.300  77.300  97.978   7.4450  115.540  7.4450  0.31   1.37   0.35  -0.17  -8.535416      5.130237 
1 1 1 -20 14 23 o 101.862 2.6835 99.346  92.100  92.100  104.229  7.7313  105.088  7.7313  -0.00  0.04   0.16  0.01   -0.4216614     5.366964 
1 1 1 -20 14 24 o 108.412 2.7989 105.116 275.400 275.400 138.877  8.4949  100.030  8.4949  0.47   -4.95  1.19  0.23   17.91650       5.597795 
1 1 1 -20 14 25 o 69.095  4.1442 65.026  0.0000  0.0000  48.297   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 14 26 o 23.069  7.2500 18.193  0.0000  0.0000  5.4883   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 14 27 o 49.793  5.7507 45.798  0.0000  0.0000  25.389   5.7269  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 14 28 o 128.273 4.0181 125.024 0.0000  0.0000  166.652  10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 14 29 o 58.370  5.8051 53.581  0.0000  0.0000  34.982   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 14 30 o 126.828 4.0827 123.616 0.0000  0.0000  163.169  10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 15 1  o 148.063 2.4676 144.392 326.700 326.700 202.589  10.308  238.239  10.308  1.19   -0.78  -0.09 0.21   -12.03871      4.935208 
1 1 1 -20 15 2  o 117.574 2.0436 113.573 18.800  18.800  150.856  6.7768  126.851  6.7768  0.71   0.24   -0.06 -0.05  10.20858       4.087228 
1 1 1 -20 15 3  o 110.983 2.3737 107.691 339.100 339.100 117.783  7.4450  129.571  7.4450  0.91   -0.35  -0.40 0.36   -5.310661      4.747494 
1 1 1 -20 15 4  o 42.987  2.3519 31.506  42.600  42.600  22.478   2.8157  14.985   2.8157  0.32   0.29   -0.00 -0.04  8.715080       4.703754 
1 1 1 -20 15 5  o 180.516 2.0657 175.887 161.800 161.800 327.435  10.547  326.099  10.547  -0.04  0.01   -0.17 0.12   0.3701324      4.131418 
1 1 1 -20 15 6  o 141.663 1.8263 138.018 346.900 346.900 186.172  7.3018  216.667  7.3018  1.04   -0.24  -0.12 0.06   -10.76346      3.652564 
1 1 1 -20 15 7  o 156.942 2.1515 152.993 306.700 306.700 256.851  9.5448  237.523  9.5448  0.18   -0.25  0.01  0.04   6.157761       4.302926 
1 1 1 -20 15 8  o 131.454 1.7721 128.104 51.100  51.100  167.177  6.5859  179.299  6.5859  0.29   0.35   0.03  -0.13  -4.610703      3.544273 
1 1 1 -20 15 9  o 58.556  1.9311 53.548  321.200 321.200 35.220   3.1975  33.550   3.1975  0.25   -0.20  -0.15 0.68   1.426285       3.862108 
1 1 1 -20 15 10 o 171.654 2.0018 167.315 136.400 136.400 268.973  9.6880  323.331  9.6880  -2.02  1.92   -0.02 0.44   -15.83348      4.003589 
1 1 1 -20 15 11 o 132.178 1.9733 128.654 329.200 329.200 193.187  7.3495  158.158  7.3495  1.94   -1.16  -0.20 0.36   13.25089       3.946595 
1 1 1 -20 15 12 o 117.267 1.8151 114.287 10.600  10.600  145.797  6.0132  130.191  6.0132  0.77   0.15   -0.18 -0.07  6.653954       3.630293 
1 1 1 -20 15 13 o 46.678  2.5700 36.830  111.200 111.200 23.242   3.3884  20.617   3.3884  -0.10  0.25   0.11  0.10   2.811634       5.139970 
1 1 1 -20 15 14 o 63.236  2.2161 60.014  125.100 125.100 47.867   3.9134  33.121   3.9134  -1.70  2.42   0.28  0.78   11.66000       4.432143 
1 1 1 -20 15 15 o 72.228  2.3241 68.161  126.600 126.600 66.814   4.6292  39.754   4.6292  -2.48  3.34   0.19  0.63   18.73216       4.648122 
1 1 1 -20 15 16 o 114.821 1.9569 112.287 330.500 330.500 124.751  6.3473  140.118  6.3473  1.67   -0.94  -0.50 0.83   -6.691795      3.913868 
1 1 1 -20 15 17 o 52.830  2.9344 48.112  166.400 166.400 32.786   4.3429  23.862   4.3429  -0.11  0.03   -0.00 0.00   8.446274       5.868772 
1 1 1 -20 15 18 o 64.063  2.4233 56.472  270.000 270.000 41.806   4.3906  40.756   4.3906  -0.00  -0.08  0.13  -0.00  0.8194580      4.846542 
1 1 1 -20 15 19 o 24.304  7.0505 10.178  0.0000  0.0000  6.2041   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 15 20 o 55.915  2.7159 53.747  318.900 318.900 31.784   4.2952  31.307   4.2952  0.07   -0.06  -0.10 0.75   0.4267578      5.431851 
1 1 1 -20 15 21 f 61.484  2.7202 52.680  70.900  70.900  36.032   4.7247  40.327   4.7247  0.10   0.28   0.09  -0.07  -3.492943      5.440320 
1 1 1 -20 15 22 o 29.220  8.4840 24.982  0.0000  0.0000  9.1630   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 15 23 o 63.531  4.8076 59.632  0.0000  0.0000  40.995   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 15 24 o 85.944  4.3313 83.126  0.0000  0.0000  74.831   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 15 25 o 27.024  8.2505 22.530  0.0000  0.0000  7.7790   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 15 26 o 37.199  6.7955 31.914  0.0000  0.0000  14.747   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 15 27 o 94.978  4.0952 91.628  0.0000  0.0000  91.439   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 16 1  o 102.258 2.2792 98.484  48.700  48.700  90.103   6.5382  121.076  6.5382  2.02   2.30   0.08  -0.63  -15.14449      4.558495 
1 1 1 -20 16 2  o 215.903 2.8062 210.463 12.200  12.200  458.247  17.133  480.343  17.133  0.49   0.11   -0.16 -0.07  -5.117172      5.612417 
1 1 1 -20 16 3  o 112.869 1.8404 109.969 222.100 222.100 148.326  5.8223  108.715  5.8223  -1.29  -1.17  -0.01 -0.13  17.54738       3.680863 
1 1 1 -20 16 4  o 140.674 1.7883 137.052 253.900 253.900 206.502  7.1109  190.514  7.1109  -0.16  -0.56  0.12  -0.08  5.682495       3.576531 
1 1 1 -20 16 5  o 83.974  1.7544 80.475  43.800  43.800  77.790   4.1520  63.950   4.1520  1.09   1.04   -0.02 -0.37  8.240646       3.508864 
1 1 1 -20 16 6  o 137.009 1.9638 133.452 321.800 321.800 205.261  7.5881  172.141  7.5881  1.41   -1.11  -0.06 0.25   12.08694       3.927694 
1 1 1 -20 16 7  o 46.107  2.3275 42.141  199.200 199.200 16.178   2.9589  27.250   2.9589  -1.92  -0.67  -0.30 -0.24  -12.00674      4.655004 
1 1 1 -20 16 8  o 134.340 1.7585 130.977 339.200 339.200 183.117  6.6814  178.822  6.6814  0.15   -0.06  -0.09 0.08   1.598618       3.516975 
1 1 1 -20 16 9  f 83.496  1.6999 80.440  313.000 313.000 74.259   4.0088  65.668   4.0088  0.28   -0.30  0.00  0.07   5.144173       3.399817 
1 1 1 -20 16 10 o 45.853  2.3199 39.254  116.400 116.400 22.049   3.0066  20.235   3.0066  -0.07  0.14   0.05  0.07   1.977543       4.639823 
1 1 1 -20 16 11 o 115.685 1.7075 112.804 148.400 148.400 139.641  5.5837  128.903  5.5837  -0.45  0.28   -0.06 0.13   4.641014       3.415018 
1 1 1 -20 16 12 f 156.696 2.1059 152.714 130.800 130.800 268.782  9.3062  225.401  9.3062  -1.48  1.72   0.05  0.33   13.84250       4.211835 
1 1 1 -20 16 13 o 135.422 1.8704 131.781 309.300 309.300 175.720  7.1586  192.519  7.1586  0.82   -1.00  0.10  0.49   -6.202438      3.740816 
1 1 1 -20 16 14 o 54.574  2.3846 48.211  20.500  20.500  28.014   3.6748  31.975   3.6748  0.24   0.09   -0.05 -0.04  -3.629078      4.769187 
1 1 1 -20 16 15 o 32.506  3.5236 22.032  0.0000  0.0000  10.642   2.2908  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 16 16 o 47.641  3.0744 40.449  286.300 286.300 28.634   4.0565  17.897   4.0565  0.37   -1.27  0.20  0.13   11.26957       6.148843 
1 1 1 -20 16 17 o 23.703  7.3211 10.081  0.0000  0.0000  5.8223   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 16 18 o 19.721  7.0949 4.9142  0.0000  0.0000  3.4361   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 16 19 o 120.272 2.3018 117.296 137.000 137.000 140.691  7.8267  150.808  7.8267  -0.46  0.43   -0.02 0.29   -4.206085      4.603634 
1 1 1 -20 16 20 o 91.480  2.4279 88.261  64.800  64.800  94.112   6.2519  75.118   6.2519  0.68   1.46   0.21  -0.26  10.38165       4.855878 
1 1 1 -20 16 21 o 87.964  2.4580 84.681  261.300 261.300 73.925   6.1087  82.276   6.1087  -0.06  -0.38  0.09  -0.03  -4.747253      4.915912 
1 1 1 -20 16 22 o 75.840  3.8071 72.602  0.0000  0.0000  58.176   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 16 23 o 72.004  4.9047 69.231  0.0000  0.0000  52.831   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 16 24 o 91.279  4.3134 88.120  0.0000  0.0000  84.567   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 16 25 o 49.372  4.3015 39.000  0.0000  0.0000  24.769   4.2474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 17 1  o 85.768  2.2625 83.353  184.200 184.200 98.216   5.2974  53.069   5.2974  -3.32  -0.24  -0.21 -0.03  26.31914       4.524986 
1 1 1 -20 17 2  o 72.439  2.8082 67.789  323.000 323.000 58.892   5.7269  47.199   5.7269  0.68   -0.51  -0.05 0.17   8.070511       5.616348 
1 1 1 -20 17 3  f 52.758  1.9956 48.732  88.100  88.100  31.689   2.9589  24.435   2.9589  0.02   0.48   0.06  -0.00  6.874866       3.991121 
1 1 1 -20 17 4  o 40.285  2.5741 29.806  180.900 180.900 14.126   2.9112  18.708   2.9112  -1.06  -0.02  -0.50 -0.02  -5.686409      5.148249 
1 1 1 -20 17 5  o 114.920 1.9116 111.998 47.500  47.500  141.025  6.2041  124.369  6.2041  0.70   0.77   0.02  -0.24  7.246674       3.823134 
1 1 1 -20 17 6  o 35.924  2.6312 32.267  90.700  90.700  13.410   2.6725  12.599   2.6725  -0.00  0.07   0.05  0.00   1.129192       5.262396 
1 1 1 -20 17 7  o 75.667  1.7453 72.153  253.300 253.300 52.115   3.7225  63.044   3.7225  -0.15  -0.50  0.05  -0.03  -7.221703      3.490580 
1 1 1 -20 17 8  o 92.966  1.7151 90.503  343.200 343.200 76.788   4.4861  97.262   4.4861  2.13   -0.64  -0.37 0.25   -11.01130      3.430126 
1 1 1 -20 17 9  o 75.060  1.9348 72.392  34.300  34.300  53.976   4.1043  59.273   4.1043  0.18   0.12   -0.02 -0.04  -3.528763      3.869663 
1 1 1 -20 17 10 o 76.927  2.0285 72.943  190.500 190.500 66.671   4.3906  52.687   4.3906  -0.47  -0.09  -0.03 -0.01  9.088608       4.057024 
1 1 1 -20 17 11 o 35.158  3.5293 16.886  0.0000  0.0000  12.456   2.4817  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 17 12 o 59.628  2.3502 53.105  346.300 346.300 37.320   3.9611  34.314   3.9611  0.18   -0.05  -0.07 0.04   2.521160       4.700495 
1 1 1 -20 17 13 o 126.698 1.9208 123.477 73.100  73.100  150.999  6.8723  171.950  6.8723  0.20   0.66   0.07  -0.05  -8.268028      3.841575 
1 1 1 -20 17 14 o 18.458  6.2180 2.7077  0.0000  0.0000  3.2930   2.7203  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 17 15 o 49.120  3.5948 39.527  0.0000  0.0000  24.339   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 17 16 o 108.658 2.0032 105.270 343.000 343.000 117.926  6.1564  119.501  6.1564  0.03   -0.01  -0.01 0.01   -0.7247009     4.006422 
1 1 1 -20 17 17 o 132.788 2.0344 129.475 193.100 193.100 170.136  7.6359  184.788  7.6359  -0.64  -0.15  -0.16 -0.08  -5.516785      4.068770 
1 1 1 -20 17 18 o 18.956  7.1676 3.6380  0.0000  0.0000  2.8157   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 17 19 o 112.996 2.2549 110.151 278.000 278.000 127.471  7.2063  129.953  7.2063  0.01   -0.07  0.06  0.02   -1.098106      4.509756 
1 1 1 -20 17 20 o 22.161  8.3004 13.517  0.0000  0.0000  4.1043   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 17 21 o 74.090  3.8004 68.735  0.0000  0.0000  55.551   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 18 1  o 47.627  3.8077 36.970  0.0000  0.0000  22.908   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 18 2  o 84.625  2.3498 81.333  61.200  61.200  82.467   5.5837  62.519   5.5837  0.47   0.85   0.05  -0.08  11.78646       4.699695 
1 1 1 -20 18 3  o 61.298  2.0378 55.828  239.400 239.400 30.877   3.4839  45.386   3.4839  -0.51  -0.86  0.04  -0.08  -11.83417      4.075509 
1 1 1 -20 18 4  o 101.441 1.7663 98.869  52.400  52.400  110.624  5.0588  96.307   5.0588  0.13   0.17   0.00  -0.01  7.056938       3.532679 
1 1 1 -20 18 5  o 118.482 1.6950 115.345 67.900  67.900  144.270  5.6792  137.636  5.6792  0.18   0.45   0.23  -0.22  2.799431       3.390065 
1 1 1 -20 18 6  o 16.750  5.5858 7.3014  0.0000  0.0000  2.7203   2.1953  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 18 7  f 183.632 2.1413 178.980 305.900 305.900 346.620  11.120  332.064  11.120  0.07   -0.10  0.00  0.01   3.963318       4.282595 
1 1 1 -20 18 8  o 26.821  4.9906 19.876  0.0000  0.0000  7.5404   2.5771  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 18 9  o 110.942 1.8689 107.935 272.500 272.500 141.311  5.8223  107.188  5.8223  0.13   -2.93  0.41  0.04   15.37856       3.737805 
1 1 1 -20 18 10 f 60.319  2.6109 55.515  0.0000  0.0000  36.557   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 18 11 o 38.344  3.6095 31.105  0.0000  0.0000  14.842   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 18 12 o 27.455  5.4959 12.873  0.0000  0.0000  7.9699   2.9112  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 18 13 o 50.084  3.2398 46.886  0.0000  0.0000  25.294   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 18 14 o 66.123  2.5122 62.501  150.100 150.100 39.468   4.6770  49.108   4.6770  -0.08  0.04   -0.00 0.00   -7.289665      5.024322 
1 1 1 -20 18 15 o 29.137  5.6051 21.260  0.0000  0.0000  8.9721   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 18 16 f 111.071 2.1424 108.278 100.300 100.300 121.553  6.7291  127.041  6.7291  -0.04  0.21   0.09  0.03   -2.470627      4.284730 
1 1 1 -20 18 17 o 15.657  6.6701 7.1788  0.0000  0.0000  0.1909   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 19 1  o 47.236  6.8703 42.729  0.0000  0.0000  23.146   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 19 2  o 68.166  4.1657 63.744  0.0000  0.0000  47.104   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 19 3  o 81.700  1.9213 79.429  41.200  41.200  79.127   4.3906  56.124   4.3906  0.88   0.77   -0.01 -0.08  14.07777       3.842655 
1 1 1 -20 19 4  o 14.365  5.9014 11.305  0.0000  0.0000  0.7636   2.7203  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 19 5  o 47.500  3.3658 38.561  0.0000  0.0000  22.764   3.1975  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 19 6  o 92.779  1.8745 88.641  219.100 219.100 90.294   4.9156  82.897   4.9156  -0.36  -0.29  -0.03 -0.15  3.986496       3.748976 
1 1 1 -20 19 7  o 55.052  2.4216 50.353  239.700 239.700 31.116   3.7702  30.066   3.7702  -0.02  -0.04  0.01  -0.02  0.9535789      4.843120 
1 1 1 -20 19 8  o 44.280  3.5567 40.271  0.0000  0.0000  19.805   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -20 19 9  o 57.631  2.4009 53.345  186.300 186.300 33.884   3.9134  33.168   3.9134  -0.03  -0.00  -0.02 -0.01  0.6210747      4.801782 
1 1 1 -20 19 10 o 119.579 2.0892 116.544 247.100 247.100 139.307  7.0632  148.851  7.0632  -0.09  -0.20  0.03  -0.03  -3.990997      4.178394 
1 1 1 -20 19 11 o 66.100  3.0685 62.269  0.0000  0.0000  44.049   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 0  1  o 146.441 3.1645 144.664 0.0000  0.0000  214.806  9.2585  214.806  9.2585  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  2  o 231.962 4.5920 231.709 0.0000  0.0000  538.996  21.285  538.996  21.285  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  3  o 87.504  3.7784 82.782  0.0000  0.0000  77.027   6.5859  77.027   6.5859  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  4  o 201.159 4.1914 201.155 0.0000  0.0000  405.368  16.847  405.368  16.847  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  5  o 94.242  4.3752 87.503  0.0000  0.0000  89.435   8.2085  89.435   8.2085  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  6  o 75.567  3.3615 39.109  0.0000  0.0000  57.460   5.0588  57.460   5.0588  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  7  o 148.303 3.5443 148.203 0.0000  0.0000  220.390  10.499  220.390  10.499  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  8  o 65.704  3.1386 6.5436  0.0000  0.0000  43.477   4.1043  43.477   4.1043  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  9  o 179.852 3.4790 179.150 0.0000  0.0000  323.951  12.504  323.951  12.504  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  10 o 256.269 4.3605 256.269 0.0000  0.0000  657.733  22.335  657.733  22.335  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  11 o 199.489 3.4712 199.489 0.0000  0.0000  398.496  13.840  398.496  13.840  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  12 o 61.350  2.8526 24.131  0.0000  0.0000  37.893   3.4839  37.893   3.4839  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  13 f 134.948 2.8142 130.752 0.0000  0.0000  182.401  7.5881  182.401  7.5881  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  14 o 152.418 2.7417 152.230 0.0000  0.0000  232.607  8.3517  232.607  8.3517  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  15 o 416.253 6.4526 416.253 0.0000  0.0000  1737.06  53.690  1737.06  53.690  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  16 o 57.190  3.8319 43.815  0.0000  0.0000  33.168   4.3429  33.168   4.3429  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  17 o 236.598 4.2895 236.598 0.0000  0.0000  560.901  20.283  560.901  20.283  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  18 o 159.545 3.6536 159.542 0.0000  0.0000  255.133  11.645  255.133  11.645  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  19 o 38.446  8.7756 31.080  0.0000  0.0000  16.942   5.8701  16.942   5.8701  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  20 o 400.723 6.0352 400.723 0.0000  0.0000  1610.40  48.344  1610.40  48.344  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  21 o 233.727 3.8410 233.727 0.0000  0.0000  547.252  17.944  547.252  17.944  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  22 o 77.947  3.5361 75.130  0.0000  0.0000  61.182   5.4883  61.182   5.4883  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  23 o 147.183 3.2135 147.183 0.0000  0.0000  217.097  9.4494  217.097  9.4494  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  24 o 123.683 3.1493 122.750 0.0000  0.0000  153.385  7.7790  153.385  7.7790  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  25 o 60.127  4.6177 31.886  0.0000  0.0000  36.843   5.4883  36.843   5.4883  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  26 o 92.163  3.6632 74.134  0.0000  0.0000  85.426   6.7291  85.426   6.7291  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  27 o 200.731 4.0812 200.731 0.0000  0.0000  403.937  16.369  403.937  16.369  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  28 o 248.930 5.1333 248.930 0.0000  0.0000  621.749  25.532  621.749  25.532  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  29 o 274.929 4.8638 274.929 0.0000  0.0000  758.145  26.725  758.145  26.725  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  30 f 137.030 3.9602 137.030 0.0000  0.0000  188.510  10.833  188.510  10.833  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  31 o 106.208 4.8294 105.898 0.0000  0.0000  113.774  10.213  113.774  10.213  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  32 o 28.347  14.326 9.6490  0.0000  0.0000  12.170   9.9743  12.170   9.9743  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  33 o 53.035  8.3680 17.920  0.0000  0.0000  29.923   8.3517  29.923   8.3517  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  34 o 32.984  15.002 29.607  0.0000  0.0000  16.274   10.642  16.274   10.642  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  35 o 34.717  16.088 28.514  0.0000  0.0000  18.326   12.265  18.326   12.265  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  36 o 20.845  13.704 2.2466  0.0000  0.0000  -0.4295  13.888  -0.4295  13.888  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  37 o 33.668  16.705 28.486  0.0000  0.0000  17.801   13.458  17.801   13.458  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -19 0  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 0  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 0  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 0  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 0  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 0  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 1  1  o 164.163 1.9227 159.497 134.800 134.800 278.040  8.9244  261.289  8.9244  -1.99  2.00   0.03  3.42   5.102005       3.845453 
1 1 1 -19 1  2  o 140.370 1.7312 126.778 347.700 347.700 201.396  6.8723  192.853  6.8723  0.98   -0.21  -1.03 0.47   3.042892       3.462476 
1 1 1 -19 1  3  o 410.039 3.8113 400.252 11.600  11.600  1643.00  44.193  1725.42  44.193  1.87   0.38   -0.73 -0.31  -10.05020      7.622662 
1 1 1 -19 1  4  o 452.857 4.1098 440.762 305.800 305.800 2159.08  52.592  1952.63  52.592  3.37   -4.67  0.49  1.48   22.79468       8.219698 
1 1 1 -19 1  5  o 165.134 1.7376 158.499 297.200 297.200 280.713  8.1131  264.964  8.1131  0.84   -1.63  0.91  1.27   4.768555       3.475133 
1 1 1 -19 1  6  f 266.269 2.4844 260.273 111.600 111.600 696.199  18.708  722.877  18.708  -0.59  1.49   1.03  0.96   -5.009521      4.968730 
1 1 1 -19 1  7  o 36.147  2.0519 26.786  152.600 152.600 8.0654   1.9567  19.281   1.9567  -4.75  2.46   -0.80 1.13   -15.51333      4.103791 
1 1 1 -19 1  8  o 275.268 2.3640 267.778 353.700 353.700 707.414  18.374  810.784  18.374  4.62   -0.51  -0.78 0.18   -18.77631      4.728084 
1 1 1 -19 1  9  o 239.590 1.8755 233.525 319.500 319.500 542.480  12.695  607.003  12.695  1.80   -1.54  -0.05 0.34   -13.46532      3.751026 
1 1 1 -19 1  10 o 632.945 4.5641 616.365 141.900 141.900 4250.12  81.608  3791.92  81.608  -6.18  4.86   -0.32 1.30   36.19580       9.128204 
1 1 1 -19 1  11 o 116.255 1.3152 107.787 139.400 139.400 154.006  4.2952  117.592  4.2952  -4.83  4.14   -0.23 1.51   15.66107       2.630341 
1 1 1 -19 1  12 o 604.983 4.4123 589.830 272.200 272.200 3652.08  75.499  3689.55  75.499  0.02   -0.43  0.52  0.04   -3.096252      8.824500 
1 1 1 -19 1  13 o 279.899 2.1954 272.398 20.700  20.700  812.598  17.372  755.949  17.372  2.12   0.80   -0.46 -0.41  10.11948       4.390724 
1 1 1 -19 1  14 o 259.506 2.2845 252.435 196.300 196.300 639.503  16.751  709.419  16.751  -3.14  -0.92  -0.63 -0.40  -13.47093      4.568996 
1 1 1 -19 1  15 o 110.564 1.4074 101.492 343.900 343.900 132.291  4.3906  112.677  4.3906  4.46   -1.28  -2.19 1.38   8.870224       2.814779 
1 1 1 -19 1  16 o 239.480 2.2347 233.420 267.300 267.300 596.026  15.129  552.549  15.129  -0.06  -1.36  0.28  -0.03  9.077286       4.469368 
1 1 1 -19 1  17 o 112.701 1.5796 97.594  93.800  93.800  113.058  5.0110  141.931  5.0110  -0.17  2.54   0.39  0.05   -12.80956      3.159280 
1 1 1 -19 1  18 o 162.580 1.7057 158.212 45.000  45.000  244.872  7.8267  284.865  7.8267  2.34   2.34   0.00  -0.76  -12.29942      3.411393 
1 1 1 -19 1  19 o 240.863 2.1170 234.213 5.6000  5.6000  522.340  14.365  642.223  14.365  7.07   0.69   -1.02 -0.20  -24.88612      4.234075 
1 1 1 -19 1  20 o 88.286  1.8048 75.461  341.600 341.600 86.858   4.4861  69.629   4.4861  0.82   -0.27  -0.07 0.05   9.757133       3.609508 
1 1 1 -19 1  21 o 152.014 1.6239 148.269 159.500 159.500 248.643  6.9677  214.472  6.9677  -2.93  1.10   -0.64 0.56   11.23929       3.247760 
1 1 1 -19 1  22 o 99.366  1.6344 95.700  13.200  13.200  107.236  4.5815  90.723   4.5815  1.57   0.37   -0.37 -0.18  8.308929       3.268849 
1 1 1 -19 1  23 o 178.154 1.7616 173.613 134.600 134.600 319.656  8.8767  315.695  8.8767  -0.06  0.06   0.00  0.07   1.111710       3.523277 
1 1 1 -19 1  24 o 90.102  1.7834 80.121  166.500 166.500 87.955   4.5338  74.831   4.5338  -0.46  0.11   -0.04 0.02   7.282890       3.566761 
1 1 1 -19 1  25 o 222.495 2.0655 216.930 356.400 356.400 525.585  12.981  466.598  12.981  1.83   -0.11  -0.24 0.03   13.25583       4.130953 
1 1 1 -19 1  26 o 174.007 1.8526 169.583 162.200 162.200 311.209  9.1153  295.078  9.1153  -0.52  0.17   -0.13 0.09   4.635086       3.705142 
1 1 1 -19 1  27 o 129.237 1.9593 125.584 4.9000  4.9000  191.087  7.1109  144.938  7.1109  4.79   0.41   -0.87 -0.15  17.85452       3.918627 
1 1 1 -19 1  28 o 222.676 2.4491 217.003 52.200  52.200  517.568  15.415  476.430  15.415  0.54   0.69   0.03  -0.12  9.237228       4.898153 
1 1 1 -19 1  29 o 120.259 2.0206 115.941 29.400  29.400  147.277  6.8723  142.409  6.8723  0.15   0.08   -0.05 -0.09  2.023903       4.041241 
1 1 1 -19 1  30 o 76.621  2.6868 69.830  40.300  40.300  59.703   5.8223  58.032   5.8223  0.03   0.03   -0.00 -0.03  1.089996       5.373610 
1 1 1 -19 1  31 o 140.459 2.3220 136.157 187.600 187.600 210.511  9.2107  185.360  9.2107  -1.57  -0.21  -0.47 -0.13  8.953033       4.644011 
1 1 1 -19 1  32 o 40.863  7.3319 34.378  0.0000  0.0000  17.419   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 1  33 o 103.351 2.4343 99.266  30.300  30.300  102.559  7.1109  111.865  7.1109  0.62   0.36   -0.20 -0.36  -4.502235      4.868601 
1 1 1 -19 1  34 o 143.053 2.5368 139.517 247.800 247.800 211.847  10.261  199.200  10.261  -0.18  -0.44  0.14  -0.13  4.420349       5.073630 
1 1 1 -19 1  35 o 177.608 2.9830 173.092 0.0000  0.0000  317.508  14.985  317.508  14.985  -0.00  0.00   -0.06 0.10   0.000000       5.966077 
1 1 1 -19 1  36 o 19.877  9.2608 7.4307  0.0000  0.0000  -7.6359  8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 1  37 o 37.682  13.869 24.930  0.0000  0.0000  13.315   13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 1  38 o 32.855  14.915 15.806  0.0000  0.0000  -7.3018  21.237  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 1  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 1  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 1  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 1  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 1  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 2  1  o 284.516 2.8432 277.079 330.400 330.400 850.205  22.860  771.173  22.860  2.19   -1.25  -0.26 0.44   13.88867       5.686433 
1 1 1 -19 2  2  o 109.373 1.9311 98.379  147.800 147.800 112.390  5.9655  127.185  5.9655  -1.22  0.77   -0.22 0.46   -6.763306      3.862296 
1 1 1 -19 2  3  o 451.049 4.1828 439.879 150.700 150.700 2000.64  53.356  2076.43  53.356  -0.88  0.49   -0.19 0.31   -8.401062      8.365600 
1 1 1 -19 2  4  o 594.554 5.1120 579.539 270.100 270.100 3621.35  85.951  3469.68  85.951  0.00   -2.25  1.04  0.00   12.75470       10.22398 
1 1 1 -19 2  5  o 233.311 2.2636 224.282 200.000 200.000 547.252  14.938  542.050  14.938  -0.05  -0.02  -0.02 -0.02  1.114807       4.527264 
1 1 1 -19 2  6  o 380.088 3.3607 370.326 33.500  33.500  1360.04  36.079  1535.62  36.079  3.96   2.62   -0.31 -0.73  -23.09689      6.721435 
1 1 1 -19 2  7  o 74.591  1.3273 68.117  323.700 323.700 41.281   2.7203  72.159   2.7203  7.70   -5.66  -0.59 1.88   -20.69785      2.654558 
1 1 1 -19 2  8  o 53.503  1.7371 47.779  301.300 301.300 17.181   2.4339  42.999   2.4339  6.69   -10.99 1.37  2.64   -24.12847      3.474161 
1 1 1 -19 2  9  o 151.803 1.6429 145.467 130.800 130.800 259.190  7.0154  203.543  7.0154  -3.20  3.71   0.11  0.72   18.32838       3.285746 
1 1 1 -19 2  10 o 110.301 1.3731 102.018 63.600  63.600  140.738  4.2474  104.038  4.2474  3.53   7.12   1.30  -1.71  16.63618       2.746252 
1 1 1 -19 2  11 o 465.245 3.4456 453.621 335.500 335.500 2195.07  45.338  2141.86  45.338  0.68   -0.31  -0.22 0.25   5.718750       6.891104 
1 1 1 -19 2  12 o 75.438  1.5760 64.932  344.200 344.200 71.157   3.2930  44.288   3.2930  9.62   -2.73  -2.67 1.65   17.80848       3.151955 
1 1 1 -19 2  13 o 387.334 2.9318 377.657 335.500 335.500 1516.15  32.118  1488.56  32.118  0.53   -0.24  -0.28 0.32   3.560791       5.863626 
1 1 1 -19 2  14 o 211.771 1.9451 207.006 315.500 315.500 465.787  11.645  432.046  11.645  1.77   -1.74  -0.02 1.10   7.966354       3.890235 
1 1 1 -19 2  15 o 174.847 1.7961 170.201 344.400 344.400 293.312  8.8767  318.749  8.8767  1.20   -0.33  -0.27 0.16   -7.274078      3.592194 
1 1 1 -19 2  16 o 154.001 1.5794 148.256 181.900 181.900 249.931  6.8723  224.971  6.8723  -2.08  -0.07  -0.66 -0.04  8.103760       3.158736 
1 1 1 -19 2  17 o 173.582 2.0978 167.367 201.200 201.200 332.589  10.261  272.123  10.261  -5.56  -2.15  -1.03 -0.94  17.41724       4.195624 
1 1 1 -19 2  18 o 114.595 1.6430 108.783 358.700 358.700 116.256  5.2974  147.467  5.2974  4.75   -0.11  -1.24 0.06   -13.61818      3.286098 
1 1 1 -19 2  19 o 203.762 1.8559 198.624 72.300  72.300  399.546  10.690  431.807  10.690  0.66   2.07   0.73  -0.52  -7.916458      3.711876 
1 1 1 -19 2  20 o 179.529 1.7586 174.974 203.400 203.400 335.596  8.9244  309.777  8.9244  -0.55  -0.24  -0.05 -0.06  7.190674       3.517145 
1 1 1 -19 2  21 o 125.762 1.8117 120.499 20.400  20.400  162.310  6.4428  154.340  6.4428  0.75   0.28   -0.56 -0.48  3.168663       3.623359 
1 1 1 -19 2  22 o 163.077 1.7814 156.113 204.100 204.100 252.604  8.2085  280.093  8.2085  -0.99  -0.44  -0.13 -0.14  -8.428268      3.562819 
1 1 1 -19 2  23 o 208.118 2.0188 204.362 233.400 233.400 428.658  11.883  438.680  11.883  -0.71  -0.96  0.88  -2.92  -2.407776      4.037693 
1 1 1 -19 2  24 o 169.004 1.9070 164.837 196.900 196.900 282.765  9.1153  289.112  9.1153  -0.22  -0.07  -0.15 -0.10  -1.877853      3.813986 
1 1 1 -19 2  25 o 31.888  4.6691 24.010  47.800  47.800  14.031   4.1520  7.2063   4.1520  0.63   0.70   0.02  -0.22  10.97083       9.338138 
1 1 1 -19 2  26 f 88.527  1.8715 77.595  266.300 266.300 84.233   4.6770  72.875   4.6770  -0.03  -0.44  0.06  -0.01  6.415154       3.743062 
1 1 1 -19 2  27 o 187.351 2.0874 182.090 65.500  65.500  319.035  11.024  385.515  11.024  1.85   4.06   0.53  -0.60  -17.74199      4.174837 
1 1 1 -19 2  28 o 96.157  2.0531 90.606  9.5000  9.5000  91.964   5.5837  93.205   5.5837  0.07   0.01   -0.16 -0.06  -0.6452103     4.106166 
1 1 1 -19 2  29 o 80.295  2.6340 75.977  222.800 222.800 76.024   5.9178  54.167   5.9178  -2.44  -2.26  -0.08 -1.03  13.61079       5.267926 
1 1 1 -19 2  30 o 67.062  3.0259 61.978  339.400 339.400 41.759   5.7269  48.631   5.7269  0.33   -0.13  -0.07 0.06   -5.123840      6.051744 
1 1 1 -19 2  31 o 49.178  4.3918 38.044  196.300 196.300 24.482   6.1087  24.292   6.1087  -0.01  -0.00  -0.10 -0.06  0.1940918      8.783514 
1 1 1 -19 2  32 o 161.791 2.0985 157.136 321.400 321.400 276.609  9.5925  248.452  9.5925  0.55   -0.44  -0.02 0.10   8.701736       4.196968 
1 1 1 -19 2  33 f 103.297 2.6063 98.570  198.600 198.600 97.023   7.5881  117.688  7.5881  -0.57  -0.19  -0.05 -0.04  -10.00254      5.212690 
1 1 1 -19 2  34 o 91.183  2.7962 88.143  340.600 340.600 87.287   7.2063  79.938   7.2063  0.50   -0.18  -0.24 0.20   4.030075       5.592462 
1 1 1 -19 2  35 f 107.990 3.3854 105.174 27.400  27.400  134.964  10.261  101.461  10.261  1.28   0.66   -0.11 -0.15  15.51176       6.770810 
1 1 1 -19 2  36 o 118.358 5.4031 114.854 0.0000  0.0000  141.836  12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 2  37 f 40.590  14.379 36.412  0.0000  0.0000  16.751   14.651  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 2  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 2  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 2  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 2  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 2  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 2  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 3  1  o 506.985 4.6534 494.199 135.200 135.200 2627.88  66.718  2525.75  66.718  -0.45  0.45   -0.00 0.12   10.07224       9.306761 
1 1 1 -19 3  2  o 271.546 2.7341 265.637 267.300 267.300 744.496  20.999  731.515  20.999  -0.03  -0.72  1.35  -0.13  2.390228       5.468196 
1 1 1 -19 3  3  o 183.431 2.1135 175.969 359.600 359.600 290.162  10.881  386.565  10.881  12.09  -0.08  -2.54 0.03   -26.27759      4.226969 
1 1 1 -19 3  4  o 87.869  1.4638 83.069  49.500  49.500  70.441   3.6270  84.328   3.6270  2.38   2.79   0.32  -2.04  -7.902504      2.927643 
1 1 1 -19 3  5  o 340.756 3.1492 332.087 298.500 298.500 1161.03  30.353  1163.99  30.353  0.02   -0.03  0.07  0.11   -0.4341736     6.298484 
1 1 1 -19 3  6  o 246.830 2.3380 240.762 317.200 317.200 603.948  16.322  615.402  16.322  0.20   -0.18  -0.01 0.18   -2.320190      4.675907 
1 1 1 -19 3  7  o 121.025 1.4750 107.583 203.800 203.800 126.421  5.0110  168.084  5.0110  -8.87  -3.91  -2.07 -2.26  -17.21262      2.950081 
1 1 1 -19 3  8  f 103.223 1.7011 96.845  70.400  70.400  111.102  4.9633  102.177  4.9633  0.49   1.37   0.91  -0.75  4.322884       3.402250 
1 1 1 -19 3  9  o 378.384 3.1179 368.798 180.200 180.200 1395.02  33.359  1473.10  33.359  -1.95  -0.01  -0.61 -0.00  -10.31708      6.235734 
1 1 1 -19 3  10 o 319.148 2.7016 311.470 51.500  51.500  1019.96  24.387  1019.39  24.387  0.01   0.01   0.11  -0.50  0.8972168E-01  5.403202 
1 1 1 -19 3  11 o 168.209 1.5580 162.075 65.400  65.400  262.530  7.3972  304.336  7.3972  1.49   3.24   0.53  -0.62  -12.42690      3.115978 
1 1 1 -19 3  12 f 280.746 2.1938 273.556 22.900  22.900  797.565  17.419  780.050  17.419  0.26   0.11   -0.07 -0.07  3.119324       4.387555 
1 1 1 -19 3  13 o 37.929  2.3609 18.705  233.600 233.600 15.272   2.5294  13.554   2.5294  -0.40  -0.54  0.34  -1.09  2.264820       4.721751 
1 1 1 -19 3  14 o 198.791 1.8255 193.577 210.700 210.700 407.564  10.261  383.463  10.261  -0.95  -0.56  -0.17 -0.32  6.061783       3.651028 
1 1 1 -19 3  15 o 191.500 1.7270 186.861 233.900 233.900 368.000  9.3539  365.901  9.3539  -0.09  -0.12  0.25  -0.78  0.5482483      3.453905 
1 1 1 -19 3  16 o 72.451  1.7267 67.799  27.400  27.400  38.895   3.4361  68.198   3.4361  7.38   3.83   -1.02 -1.45  -20.22233      3.453354 
1 1 1 -19 3  17 o 76.237  1.7502 69.213  19.400  19.400  55.169   3.7702  61.230   3.7702  0.28   0.10   -0.04 -0.04  -3.975067      3.500467 
1 1 1 -19 3  18 o 142.187 1.4834 137.776 266.300 266.300 204.450  5.9655  200.107  5.9655  -0.01  -0.09  0.04  -0.00  1.527176       2.966819 
1 1 1 -19 3  19 o 114.053 1.6700 108.544 63.100  63.100  159.160  5.2974  104.086  5.2974  3.57   7.04   0.70  -0.96  24.14387       3.340039 
1 1 1 -19 3  20 o 267.964 2.3572 260.380 19.100  19.100  791.456  17.801  650.193  17.801  11.11  3.85   -2.17 -1.71  26.35864       4.714459 
1 1 1 -19 3  21 o 122.501 1.8064 118.788 61.400  61.400  158.444  6.2519  142.170  6.2519  1.36   2.50   1.16  -1.79  6.642372       3.612715 
1 1 1 -19 3  22 o 136.130 1.5912 130.032 202.100 202.100 169.325  6.1087  202.302  6.1087  -4.54  -1.84  -1.28 -1.24  -12.11243      3.182497 
1 1 1 -19 3  23 o 75.530  1.7882 65.845  133.800 133.800 59.416   3.8179  54.835   3.8179  -0.17  0.18   0.00  0.08   3.032898       3.576461 
1 1 1 -19 3  24 o 119.494 1.7358 115.729 23.700  23.700  115.110  5.7746  173.716  5.7746  7.56   3.31   -0.87 -0.95  -24.52225      3.471628 
1 1 1 -19 3  25 o 63.988  2.0042 44.970  52.400  52.400  40.470   3.6270  41.520   3.6270  0.18   0.23   0.38  -1.46  -0.8204041     4.008324 
1 1 1 -19 3  26 o 78.784  2.1356 74.073  24.900  24.900  44.002   4.5815  83.422   4.5815  10.63  4.93   -1.83 -2.16  -25.01789      4.271220 
1 1 1 -19 3  27 o 103.763 1.9665 93.055  261.100 261.100 123.844  5.7269  92.871   5.7269  -0.60  -3.84  0.79  -0.25  14.92482       3.933082 
1 1 1 -19 3  28 o 42.904  3.6300 25.673  34.500  34.500  15.081   4.3429  22.239   4.3429  0.13   0.09   -0.00 -0.01  -8.342625      7.259981 
1 1 1 -19 3  29 o 135.087 2.1006 131.172 173.000 173.000 173.286  8.0176  192.519  8.0176  -0.72  0.09   -0.15 0.04   -7.118652      4.201173 
1 1 1 -19 3  30 o 169.788 2.1418 165.061 28.100  28.100  312.497  10.261  266.062  10.261  2.82   1.50   -0.45 -0.67  13.67455       4.283617 
1 1 1 -19 3  31 o 107.770 2.1771 102.323 67.400  67.400  120.121  6.6336  112.724  6.6336  0.16   0.37   0.15  -0.15  3.431969       4.354181 
1 1 1 -19 3  32 o 79.621  2.8187 75.897  222.800 222.800 62.805   6.3473  64.523   6.3473  -0.10  -0.09  -0.02 -0.28  -1.078903      5.637376 
1 1 1 -19 3  33 o 94.682  2.8385 90.426  262.900 262.900 83.994   7.5881  96.355   7.5881  -0.08  -0.68  0.20  -0.05  -6.527382      5.677089 
1 1 1 -19 3  34 o 131.038 4.4614 127.722 0.0000  0.0000  172.904  11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 3  35 o 50.129  7.7115 46.051  0.0000  0.0000  25.723   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 3  36 o 35.016  11.501 24.719  0.0000  0.0000  12.647   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 3  37 o 26.430  11.348 9.4842  0.0000  0.0000  0.5250   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 3  38 o 100.364 7.7746 96.381  0.0000  0.0000  104.134  15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 3  39 o 117.757 10.031 114.775 0.0000  0.0000  147.324  23.623  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 3  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 3  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 3  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 3  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 4  1  o 180.892 2.2726 173.172 236.100 236.100 355.401  11.597  300.614  11.597  -2.20  -3.28  0.33  -0.80  15.14365       4.545190 
1 1 1 -19 4  2  o 245.604 2.4665 239.330 36.800  36.800  596.312  17.133  611.107  17.133  0.21   0.15   -0.03 -0.09  -3.011871      4.932950 
1 1 1 -19 4  3  o 242.520 2.4289 229.531 342.900 342.900 606.287  16.656  571.209  16.656  0.71   -0.22  -0.12 0.08   7.231796       4.857860 
1 1 1 -19 4  4  o 35.307  2.3977 16.472  301.500 301.500 13.697   2.3862  11.311   2.3862  0.35   -0.58  0.24  0.47   3.379265       4.795457 
1 1 1 -19 4  5  o 162.621 1.7027 157.391 215.800 215.800 253.701  7.8267  275.654  7.8267  -2.36  -1.70  -0.61 -1.84  -6.749771      3.405414 
1 1 1 -19 4  6  o 66.191  1.5167 50.946  46.500  46.500  50.635   2.8157  37.511   2.8157  1.12   1.18   0.01  -0.27  9.913754       3.033396 
1 1 1 -19 4  7  o 286.445 2.7030 278.704 252.200 252.200 764.110  21.858  880.748  21.858  -1.61  -5.04  0.81  -0.58  -20.35953      5.405916 
1 1 1 -19 4  8  f 337.906 3.1168 329.555 293.200 293.200 1112.50  29.780  1174.87  29.780  0.88   -2.05  0.69  0.73   -9.229706      6.233510 
1 1 1 -19 4  9  o 177.457 1.7128 172.413 183.400 183.400 329.678  8.5903  300.757  8.5903  -1.63  -0.10  -0.42 -0.05  8.148651       3.425663 
1 1 1 -19 4  10 o 105.127 1.4124 99.146  204.100 204.100 111.197  4.1997  109.909  4.1997  -0.13  -0.06  -0.34 -0.38  0.6128540      2.824850 
1 1 1 -19 4  11 o 49.743  1.7940 40.876  242.700 242.700 35.220   2.3862  16.131   2.3862  -3.92  -7.59  1.22  -1.72  19.18832       3.588043 
1 1 1 -19 4  12 o 280.311 2.3549 274.694 270.000 270.000 816.702  18.660  756.856  18.660  0.00   -5.12  3.00  0.00   10.67493       4.709723 
1 1 1 -19 4  13 o 165.349 1.6853 161.305 239.900 239.900 287.442  7.8745  260.001  7.8745  -0.83  -1.43  0.20  -0.36  8.298019       3.370661 
1 1 1 -19 4  14 o 193.648 1.8441 188.391 292.300 292.300 409.711  10.070  342.325  10.070  2.06   -5.02  0.76  0.75   17.39922       3.688141 
1 1 1 -19 4  15 o 120.063 1.3453 109.493 89.700  89.700  165.459  4.5338  124.417  4.5338  0.04   6.89   1.51  -0.02  17.09217       2.690548 
1 1 1 -19 4  16 o 245.587 2.2497 239.471 243.200 243.200 567.821  15.606  640.887  15.606  -2.31  -4.56  0.88  -1.20  -14.87566      4.499473 
1 1 1 -19 4  17 o 196.311 1.6748 191.173 244.100 244.100 344.950  9.2585  428.562  9.2585  -3.37  -6.94  0.90  -1.15  -21.29596      3.349634 
1 1 1 -19 4  18 o 184.539 1.7653 177.530 68.600  68.600  383.558  9.1630  300.566  9.1630  4.03   10.27  2.02  -1.88  22.48639       3.530659 
1 1 1 -19 4  19 o 50.803  2.1014 46.166  158.000 158.000 18.421   2.9112  34.505   2.9112  -2.62  1.06   -0.29 0.28   -15.82893      4.202852 
1 1 1 -19 4  20 o 289.487 2.4364 282.203 297.100 297.100 836.746  19.949  841.996  19.949  0.04   -0.07  0.07  0.10   -0.9066772     4.872727 
1 1 1 -19 4  21 o 204.942 1.8855 199.964 75.500  75.500  414.674  10.929  426.224  10.929  0.15   0.59   0.49  -0.27  -2.817673      3.771008 
1 1 1 -19 4  22 o 313.809 2.6165 305.842 32.600  32.600  930.238  23.194  1044.97  23.194  4.93   3.15   -0.65 -1.41  -18.28003      5.232940 
1 1 1 -19 4  23 o 135.378 1.7689 131.255 30.700  30.700  160.019  6.7291  208.459  6.7291  3.80   2.26   -0.33 -0.62  -17.89061      3.537851 
1 1 1 -19 4  24 o 145.201 1.7644 142.438 46.900  46.900  186.219  7.2063  237.380  7.2063  4.83   5.16   0.12  -1.84  -17.61702      3.528813 
1 1 1 -19 4  25 f 178.531 1.8998 173.936 266.300 266.300 322.997  9.5925  315.170  9.5925  -0.01  -0.22  0.12  -0.02  2.191986       3.799524 
1 1 1 -19 4  26 f 271.472 2.4738 264.667 330.700 330.700 745.355  18.994  731.515  18.994  0.24   -0.13  -0.09 0.14   2.549072       4.947599 
1 1 1 -19 4  27 o 139.512 2.1543 135.850 175.100 175.100 170.423  8.4472  221.058  8.4472  -2.78  0.24   -0.35 0.06   -18.14728      4.308656 
1 1 1 -19 4  28 o 112.404 2.2817 104.812 45.300  45.300  127.519  7.2541  125.658  7.2541  0.17   0.17   0.01  -1.29  0.8279266      4.563438 
1 1 1 -19 4  29 o 54.796  3.4992 48.568  250.400 250.400 17.992   5.0110  45.433   5.0110  -0.95  -2.67  0.22  -0.18  -25.03939      6.998321 
1 1 1 -19 4  30 o 85.295  2.6517 81.022  70.100  70.100  88.433   6.2996  58.987   6.2996  1.25   3.46   0.60  -0.50  17.26123       5.303430 
1 1 1 -19 4  31 o 54.170  3.8539 44.365  117.700 117.700 35.507   5.8223  24.148   5.8223  -0.59  1.12   0.21  0.30   10.48400       7.707880 
1 1 1 -19 4  32 o 152.255 2.5948 148.410 71.600  71.600  223.349  11.167  242.200  11.167  0.10   0.31   0.04  -0.03  -6.190613      5.189629 
1 1 1 -19 4  33 o 14.893  6.9756 4.1449  0.0000  0.0000  -5.1065  5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 4  34 o 81.141  3.6753 77.910  83.600  83.600  59.703   8.3994  73.638   8.3994  0.14   1.29   0.53  -0.12  -8.587212      7.350582 
1 1 1 -19 4  35 o 23.390  9.6067 11.476  0.0000  0.0000  2.1953   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 4  36 o 84.730  6.0831 80.381  0.0000  0.0000  73.018   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 4  37 o 51.217  14.314 46.754  0.0000  0.0000  29.828   15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 4  38 f 26.484  11.881 20.338  0.0000  0.0000  -3.7702  13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 4  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 4  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 4  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 4  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 5  1  o 167.447 2.1990 160.802 29.100  29.100  295.651  10.404  265.919  10.404  1.35   0.75   -0.20 -0.32  8.878036       4.398035 
1 1 1 -19 5  2  o 165.904 1.7599 154.472 277.300 277.300 282.765  8.2563  268.066  8.2563  0.05   -0.43  0.10  0.03   4.429993       3.519892 
1 1 1 -19 5  3  o 97.209  1.5382 90.512  125.100 125.100 107.904  4.1997  82.038   4.1997  -2.28  3.25   0.30  0.83   13.30460       3.076473 
1 1 1 -19 5  4  o 170.845 1.7654 166.044 154.200 154.200 323.760  8.4949  261.910  8.4949  -5.27  2.55   -0.69 0.87   18.10133       3.530769 
1 1 1 -19 5  5  o 378.083 3.2726 368.629 279.800 279.800 1383.47  34.982  1480.93  34.982  0.36   -2.11  0.47  0.17   -12.88770      6.545280 
1 1 1 -19 5  6  o 247.129 2.2900 240.976 328.200 328.200 577.127  15.988  646.279  15.988  3.99   -2.48  -0.64 1.29   -13.99113      4.580009 
1 1 1 -19 5  7  o 320.820 2.8506 312.701 324.300 324.300 1034.04  25.866  1027.07  25.866  0.06   -0.04  -0.02 0.07   1.085907       5.701151 
1 1 1 -19 5  8  o 282.287 2.7389 274.991 216.700 216.700 826.629  21.858  769.503  21.858  -1.10  -0.82  -0.08 -0.27  10.11835       5.477795 
1 1 1 -19 5  9  o 307.124 2.8417 298.251 259.300 259.300 1021.63  24.626  870.392  24.626  -1.65  -8.72  1.88  -0.74  24.62161       5.683372 
1 1 1 -19 5  10 o 103.562 1.4326 99.236  126.700 126.700 90.008   4.1520  126.087  4.1520  -4.03  5.41   0.41  1.37   -17.41917      2.865188 
1 1 1 -19 5  11 o 132.389 1.5206 126.378 65.800  65.800  146.608  5.6314  206.645  5.6314  4.05   9.02   1.24  -1.39  -22.67447      3.041143 
1 1 1 -19 5  12 o 150.301 1.7106 145.064 195.900 195.900 192.233  7.2063  262.578  7.2063  -11.72 -3.35  -2.41 -1.49  -23.40147      3.421290 
1 1 1 -19 5  13 o 193.675 1.7705 187.628 258.300 258.300 355.115  9.6880  396.158  9.6880  -0.59  -2.84  0.73  -0.32  -10.59579      3.541058 
1 1 1 -19 5  14 o 81.648  1.6471 77.811  61.200  61.200  102.655  3.4839  38.466   3.4839  11.13  20.25  1.89  -2.97  39.30836       3.294246 
1 1 1 -19 5  15 o 106.465 1.4746 103.081 255.500 255.500 109.288  4.4383  117.592  4.4383  -0.52  -2.00  2.37  -1.31  -3.899872      2.949291 
1 1 1 -19 5  16 o 177.931 1.6551 172.821 329.200 329.200 288.874  8.3040  346.000  8.3040  4.18   -2.49  -0.48 0.90   -16.05278      3.310139 
1 1 1 -19 5  17 o 231.955 1.9641 226.085 139.900 139.900 540.475  12.885  536.610  12.885  -0.06  0.05   -0.02 0.10   0.8332520      3.928114 
1 1 1 -19 5  18 o 210.128 1.8813 203.175 43.000  43.000  417.108  11.167  467.505  11.167  4.24   3.95   -0.19 -2.77  -11.99188      3.762576 
1 1 1 -19 5  19 o 192.775 1.7944 188.235 53.000  53.000  367.189  9.7834  376.734  9.7834  0.37   0.49   0.19  -0.67  -2.475632      3.588824 
1 1 1 -19 5  20 o 234.964 2.0251 229.707 268.900 268.900 555.556  13.458  549.877  13.458  -0.01  -0.43  1.56  -0.06  1.208511       4.050187 
1 1 1 -19 5  21 o 284.052 2.4187 276.818 76.800  76.800  781.195  19.424  835.792  19.424  0.19   0.79   0.09  -0.05  -9.610260      4.837322 
1 1 1 -19 5  22 o 236.758 2.3317 230.875 329.000 329.000 582.854  15.606  540.427  15.606  1.37   -0.82  -0.21 0.39   8.959915       4.663353 
1 1 1 -19 5  23 o 219.859 2.1491 214.261 202.800 202.800 476.191  13.363  491.940  13.363  -0.27  -0.11  -0.06 -0.06  -3.581619      4.298127 
1 1 1 -19 5  24 o 251.939 2.1634 245.512 262.200 262.200 626.331  15.415  644.943  15.415  -0.06  -0.41  0.16  -0.04  -3.693832      4.326782 
1 1 1 -19 5  25 o 209.087 2.0744 203.810 35.700  35.700  447.795  12.265  427.846  12.265  0.57   0.41   -0.09 -0.26  4.770432       4.148719 
1 1 1 -19 5  26 o 71.085  2.1960 62.379  102.500 102.500 61.755   4.3429  40.565   4.3429  -0.77  3.47   0.68  0.32   14.90436       4.391976 
1 1 1 -19 5  27 f 97.836  2.0887 93.542  225.300 225.300 91.201   5.7746  100.650  5.7746  -0.44  -0.44  0.00  -0.24  -4.829193      4.177414 
1 1 1 -19 5  28 o 219.717 2.2885 213.930 75.100  75.100  485.974  14.222  481.393  14.222  0.05   0.18   0.41  -0.23  1.042587       4.576987 
1 1 1 -19 5  29 o 124.782 2.1780 120.032 194.600 194.600 161.307  7.6836  150.808  7.6836  -0.17  -0.04  -0.02 -0.01  4.207062       4.355935 
1 1 1 -19 5  30 f 46.959  4.2402 36.925  318.000 318.000 22.573   5.6314  21.905   5.6314  0.02   -0.02  -0.00 0.03   0.7113991      8.480480 
1 1 1 -19 5  31 o 57.631  4.0990 52.082  46.600  46.600  29.064   6.6336  38.275   6.6336  0.69   0.73   0.02  -0.43  -7.991089      8.198086 
1 1 1 -19 5  32 o 158.270 2.2509 154.277 254.800 254.800 261.910  10.070  240.816  10.070  -0.35  -1.28  0.52  -0.31  6.663925       4.501890 
1 1 1 -19 5  33 f 18.262  8.4058 5.8702  0.0000  0.0000  -5.2019  7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 5  34 o 90.254  3.0848 86.226  232.000 232.000 83.088   7.8745  81.083   7.8745  -0.06  -0.07  0.03  -0.13  1.110428       6.169683 
1 1 1 -19 5  35 o 50.670  7.4407 45.210  0.0000  0.0000  26.296   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 5  36 o 152.538 3.3393 148.671 95.000  95.000  256.231  14.365  215.188  14.365  -0.07  0.82   0.07  0.01   13.45332       6.678512 
1 1 1 -19 5  37 o 60.781  11.928 55.441  0.0000  0.0000  40.947   13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 5  38 o 117.098 7.7843 114.132 0.0000  0.0000  142.266  18.231  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 5  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 5  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 5  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 5  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 6  1  o 230.136 2.8447 225.316 347.300 347.300 528.162  18.517  532.458  18.517  0.34   -0.08  -1.99 0.94   -0.9331818     5.689472 
1 1 1 -19 6  2  o 167.032 2.2693 162.590 337.600 337.600 241.484  10.642  319.704  10.642  9.56   -3.95  -1.75 1.74   -23.41457      4.538685 
1 1 1 -19 6  3  o 153.134 1.6098 147.999 164.900 164.900 244.824  6.9677  224.589  6.9677  -2.39  0.65   -1.23 0.72   6.606964       3.219635 
1 1 1 -19 6  4  f 253.627 2.3370 247.794 234.700 234.700 673.912  16.751  614.448  16.751  -1.55  -2.20  0.23  -0.64  11.72276       4.673925 
1 1 1 -19 6  5  o 198.051 1.8577 193.165 145.100 145.100 382.556  10.404  402.505  10.404  -0.85  0.59   -0.16 0.43   -5.036224      3.715406 
1 1 1 -19 6  6  o 77.767  1.2695 71.078  120.700 120.700 51.590   2.7680  70.107   2.7680  -2.10  3.53   0.52  0.95   -11.90534      2.539065 
1 1 1 -19 6  7  o 83.761  1.4726 80.187  330.100 330.100 74.497   3.4839  66.002   3.4839  1.92   -1.10  -0.92 1.59   5.070915       2.945107 
1 1 1 -19 6  8  o 297.275 2.7194 289.736 222.200 222.200 863.281  22.860  906.853  22.860  -0.75  -0.68  -0.03 -0.28  -7.328552      5.438741 
1 1 1 -19 6  9  o 95.654  1.5722 89.658  345.400 345.400 97.357   4.2474  85.903   4.2474  1.60   -0.42  -0.67 0.37   5.987114       3.144484 
1 1 1 -19 6  10 o 209.946 2.2679 205.107 73.600  73.600  459.965  13.458  422.931  13.458  0.60   2.04   0.62  -0.40  8.819839       4.535769 
1 1 1 -19 6  11 o 46.655  2.0352 20.854  234.600 234.600 19.376   2.6725  24.339   2.6725  -0.56  -0.79  0.13  -0.37  -5.319111      4.070302 
1 1 1 -19 6  12 o 217.885 2.2380 211.977 137.800 137.800 475.332  13.792  475.189  13.792  -0.00  0.00   -0.00 0.02   0.3286743E-01  4.476038 
1 1 1 -19 6  13 o 144.456 1.6244 140.466 116.000 116.000 216.381  6.6336  201.348  6.6336  -0.84  1.73   0.85  1.09   5.203354       3.248725 
1 1 1 -19 6  14 o 176.399 1.6362 171.514 218.600 218.600 320.658  8.1608  302.189  8.1608  -1.23  -0.98  -0.22 -0.97  5.235077       3.272399 
1 1 1 -19 6  15 o 285.847 2.3092 278.759 337.700 337.700 787.543  18.660  849.298  18.660  2.90   -1.19  -0.82 0.81   -10.80209      4.618465 
1 1 1 -19 6  16 o 185.766 1.7988 181.533 48.800  48.800  336.932  9.4494  353.922  9.4494  0.76   0.87   0.10  -0.74  -4.572891      3.597663 
1 1 1 -19 6  17 o 296.283 2.6030 288.922 251.100 251.100 897.738  21.810  861.324  21.810  -0.42  -1.23  0.53  -0.41  6.145050       5.205972 
1 1 1 -19 6  18 f 277.522 2.2985 270.374 338.100 338.100 786.731  18.040  755.997  18.040  0.82   -0.33  -0.25 0.24   5.537262       4.597077 
1 1 1 -19 6  19 o 155.669 1.6721 150.290 122.300 122.300 207.982  7.3018  279.711  7.3018  -5.37  8.49   0.91  1.91   -23.03906      3.344130 
1 1 1 -19 6  20 o 110.066 1.7647 102.742 206.500 206.500 115.063  5.4883  127.614  5.4883  -1.52  -0.76  -0.61 -0.81  -5.701782      3.529433 
1 1 1 -19 6  21 o 199.993 1.9583 195.017 11.100  11.100  414.865  11.072  386.231  11.072  0.95   0.19   -0.21 -0.08  7.158875       3.916561 
1 1 1 -19 6  22 o 346.099 2.9802 337.387 273.500 273.500 1157.74  29.159  1244.98  29.159  0.13   -2.05  0.45  0.06   -12.60327      5.960452 
1 1 1 -19 6  23 o 60.693  2.1067 53.274  286.300 286.300 28.205   3.5316  46.722   3.5316  1.20   -4.12  0.85  0.54   -15.25470      4.213422 
1 1 1 -19 6  24 f 163.007 1.8847 159.046 324.200 324.200 257.185  8.6858  274.986  8.6858  0.73   -0.53  -0.10 0.31   -5.460220      3.769386 
1 1 1 -19 6  25 o 107.891 1.8485 102.224 299.000 299.000 108.811  5.6314  124.512  5.6314  0.27   -0.48  0.04  0.06   -7.276436      3.697099 
1 1 1 -19 6  26 o 61.360  2.5806 51.276  100.700 100.700 32.118   4.4383  43.811   4.4383  -0.13  0.69   0.09  0.03   -9.527779      5.161240 
1 1 1 -19 6  27 o 250.596 2.2849 244.184 106.300 106.300 596.933  16.178  662.267  16.178  -0.64  2.19   0.40  0.26   -13.03580      4.569720 
1 1 1 -19 6  28 o 80.612  2.3865 74.035  113.900 113.900 63.759   5.4405  66.527   5.4405  -0.06  0.14   0.09  0.10   -1.716858      4.773098 
1 1 1 -19 6  29 o 135.870 1.9887 132.328 248.500 248.500 193.998  7.6359  176.102  7.6359  -0.27  -0.68  0.13  -0.12  6.585922       3.977437 
1 1 1 -19 6  30 o 132.731 2.2271 129.310 29.900  29.900  167.130  8.3517  186.410  8.3517  0.40   0.23   -0.03 -0.05  -7.262985      4.454253 
1 1 1 -19 6  31 o 176.410 2.7208 172.022 314.200 314.200 292.310  13.554  333.448  13.554  0.94   -0.96  0.01  0.24   -11.65984      5.441649 
1 1 1 -19 6  32 o 133.968 2.6829 130.561 59.500  59.500  177.820  10.165  182.926  10.165  0.05   0.08   0.02  -0.04  -1.905853      5.365805 
1 1 1 -19 6  33 f 152.174 2.7468 148.359 83.400  83.400  253.892  11.788  212.849  11.788  0.17   1.49   0.22  -0.05  13.48547       5.493630 
1 1 1 -19 6  34 f 48.591  7.2680 42.019  0.0000  0.0000  24.148   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 6  35 o 64.334  7.9375 61.592  0.0000  0.0000  42.665   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 6  36 o 85.650  5.0148 82.993  0.0000  0.0000  74.306   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 6  37 o 70.599  9.5652 66.171  0.0000  0.0000  52.640   13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 6  38 o 110.232 6.4941 107.441 0.0000  0.0000  124.989  14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 6  39 o 72.400  13.176 69.500  0.0000  0.0000  59.894   18.374  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 6  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 6  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 7  1  o 96.944  1.9216 92.140  19.600  19.600  84.949   5.2496  103.609  5.2496  2.32   0.82   -0.57 -0.46  -9.624199      3.843270 
1 1 1 -19 7  2  f 266.559 3.0514 259.899 67.500  67.500  699.015  23.003  724.738  23.003  0.17   0.42   0.10  -0.10  -4.825073      6.102798 
1 1 1 -19 7  3  o 182.997 2.0771 178.684 127.200 127.200 316.506  10.738  354.351  10.738  -1.43  1.88   0.17  0.60   -10.34039      4.154141 
1 1 1 -19 7  4  o 386.303 4.0469 376.382 176.600 176.600 1439.93  44.193  1555.57  44.193  -2.06  0.12   -0.45 0.05   -14.96692      8.093762 
1 1 1 -19 7  5  o 130.350 1.6118 126.433 184.600 184.600 152.622  5.9178  188.319  5.9178  -8.13  -0.65  -3.54 -0.57  -13.69299      3.223525 
1 1 1 -19 7  6  o 246.534 2.2602 239.888 222.600 222.600 582.043  15.749  635.446  15.749  -2.54  -2.33  -0.11 -1.27  -10.83081      4.520370 
1 1 1 -19 7  7  o 162.453 1.9686 158.252 28.300  28.300  287.585  9.0199  241.675  9.0199  4.51   2.43   -0.82 -1.25  14.13043       3.937224 
1 1 1 -19 7  8  o 99.221  1.5487 94.327  279.500 279.500 94.112   4.3429  102.989  4.3429  0.11   -0.64  0.20  0.07   -4.473190      3.097356 
1 1 1 -19 7  9  o 526.845 4.9386 513.649 187.900 187.900 2810.28  73.591  2770.86  73.591  -0.45  -0.06  -0.46 -0.13  3.741150       9.877168 
1 1 1 -19 7  10 o 184.552 2.6606 179.843 233.200 233.200 343.947  13.888  338.316  13.888  -0.15  -0.20  0.11  -0.36  1.525696       5.321170 
1 1 1 -19 7  11 o 218.986 2.3059 213.682 193.600 193.600 504.253  14.269  456.576  14.269  -5.96  -1.44  -3.63 -1.86  10.88571       4.611901 
1 1 1 -19 7  12 o 180.981 2.2096 176.550 292.500 292.500 328.151  11.311  327.673  11.311  0.01   -0.02  0.14  0.14   0.1318665      4.419138 
1 1 1 -19 7  13 o 252.552 2.1819 245.903 170.500 170.500 683.122  15.558  595.501  15.558  -3.07  0.51   -0.40 0.14   17.34717       4.363729 
1 1 1 -19 7  14 o 109.983 1.6124 104.443 8.0000  8.0000  127.328  5.0110  114.920  5.0110  0.81   0.11   -0.22 -0.06  5.640968       3.224876 
1 1 1 -19 7  15 o 124.696 1.6969 118.650 16.600  16.600  183.690  5.9178  129.857  5.9178  6.60   1.97   -0.96 -0.63  21.58559       3.393734 
1 1 1 -19 7  16 o 209.806 1.9786 204.480 238.100 238.100 448.224  11.740  433.144  11.740  -0.08  -0.14  0.01  -0.02  3.594009       3.957196 
1 1 1 -19 7  17 o 149.918 1.5658 145.701 358.300 358.300 259.094  6.5859  193.139  6.5859  8.42   -0.25  -1.58 0.09   21.99690       3.131531 
1 1 1 -19 7  18 o 272.105 2.2819 265.283 27.000  27.000  739.389  17.562  743.732  17.562  0.08   0.04   -0.11 -0.15  -0.7980042     4.563889 
1 1 1 -19 7  19 o 104.450 1.5234 98.232  205.500 205.500 99.266   4.4861  119.549  4.4861  -1.21  -0.58  -0.13 -0.16  -9.709335      3.046849 
1 1 1 -19 7  20 o 74.746  2.2352 69.476  289.200 289.200 54.787   4.7247  57.126   4.7247  0.04   -0.12  0.07  0.05   -1.564285      4.470372 
1 1 1 -19 7  21 o 19.002  5.0863 1.6084  120.800 120.800 3.2452   3.7702  1.8612   3.7702  -0.05  0.08   0.04  0.07   1.882996       10.17260 
1 1 1 -19 7  22 f 196.385 2.0107 191.433 79.400  79.400  392.483  11.167  379.836  11.167  0.04   0.21   0.05  -0.02  3.219925       4.021359 
1 1 1 -19 7  23 o 84.394  2.0226 80.414  220.000 220.000 76.072   4.8201  66.718   4.8201  -0.40  -0.34  -0.02 -0.11  5.541786       4.045130 
1 1 1 -19 7  24 o 120.172 1.6439 114.046 242.200 242.200 150.856  5.5837  138.352  5.5837  -0.28  -0.52  0.10  -0.14  5.202423       3.287835 
1 1 1 -19 7  25 o 111.396 1.9391 106.344 272.700 272.700 126.851  6.1087  121.696  6.1087  0.02   -0.38  0.38  0.04   2.313454       3.878221 
1 1 1 -19 7  26 o 137.800 2.1455 133.941 228.700 228.700 201.396  8.3517  179.347  8.3517  -0.31  -0.35  0.01  -0.05  8.000168       4.291009 
1 1 1 -19 7  27 f 309.846 2.8322 301.997 103.100 103.100 943.457  24.817  983.259  24.817  -0.01  0.04   0.00  0.00   -6.422882      5.664355 
1 1 1 -19 7  28 o 32.972  6.9479 23.137  0.0000  0.0000  11.406   4.4383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 7  29 o 130.894 2.3613 126.857 313.100 313.100 163.216  8.7335  180.683  8.7335  0.61   -0.65  0.02  0.29   -6.672211      4.722562 
1 1 1 -19 7  30 o 49.719  4.1778 39.565  226.900 226.900 19.949   5.7746  30.543   5.7746  -0.42  -0.45  0.01  -0.09  -10.65459      8.355604 
1 1 1 -19 7  31 o 107.326 2.5789 104.235 183.100 183.100 118.594  7.8267  112.867  7.8267  -0.25  -0.01  -0.15 -0.02  2.667984       5.157782 
1 1 1 -19 7  32 o 133.903 3.3307 130.498 116.400 116.400 170.757  12.599  191.183  12.599  -0.22  0.44   0.05  0.07   -7.627121      6.661371 
1 1 1 -19 7  33 o 20.881  8.9137 11.436  0.0000  0.0000  0.1909   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 7  34 o 45.032  8.5748 38.789  0.0000  0.0000  21.619   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 7  35 o 67.253  6.3866 62.508  0.0000  0.0000  46.149   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 7  36 o 115.916 5.2699 112.980 0.0000  0.0000  136.634  12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 7  37 o 93.069  7.8712 90.595  0.0000  0.0000  90.151   14.651  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 7  38 o 99.234  7.3581 95.198  0.0000  0.0000  102.082  14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 7  39 o 52.388  14.118 45.021  0.0000  0.0000  32.882   15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 7  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -19 8  1  o 118.798 1.8748 111.901 227.300 227.300 140.357  6.2996  142.122  6.2996  -0.10  -0.10  0.03  -0.39  -0.7431870     3.749683 
1 1 1 -19 8  2  o 327.161 3.6411 319.034 215.600 215.600 1072.41  33.693  1074.51  33.693  -0.05  -0.03  -0.22 -0.63  -0.3208923     7.282260 
1 1 1 -19 8  3  o 162.970 1.7921 158.956 32.500  32.500  275.750  8.2563  255.992  8.2563  2.08   1.32   -0.75 -1.61  6.061783       3.584152 
1 1 1 -19 8  4  o 202.347 1.9892 196.165 353.700 353.700 442.545  11.358  378.309  11.358  4.90   -0.54  -1.08 0.24   15.87288       3.978369 
1 1 1 -19 8  5  o 334.768 2.9032 326.339 1.4000  1.4000  1126.62  27.489  1118.94  27.489  0.12   0.00   -0.18 -0.01  1.147552       5.806345 
1 1 1 -19 8  6  o 238.332 2.1456 231.435 52.100  52.100  555.222  14.460  582.138  14.460  0.43   0.55   0.05  -0.18  -5.646820      4.291159 
1 1 1 -19 8  7  f 103.844 1.8201 81.364  222.700 222.700 110.195  5.3451  105.661  5.3451  -0.68  -0.63  -0.15 -1.94  2.182983       3.640249 
1 1 1 -19 8  8  o 182.170 2.1403 177.549 172.300 172.300 370.196  10.977  296.271  10.977  -7.47  1.01   -1.72 0.48   20.29002       4.280509 
1 1 1 -19 8  9  o 177.673 1.9632 171.618 45.100  45.100  286.201  9.8312  347.193  9.8312  4.92   4.94   0.01  -2.02  -17.16400      3.926360 
1 1 1 -19 8  10 o 114.312 1.6864 109.233 138.800 138.800 140.977  5.4405  120.933  5.4405  -1.49  1.31   -0.08 0.57   8.767288       3.372829 
1 1 1 -19 8  11 o 172.150 2.5486 167.279 174.500 174.500 292.119  12.408  301.616  12.408  -0.32  0.03   -0.19 0.04   -2.758362      5.097189 
1 1 1 -19 8  12 o 44.988  2.1946 31.613  12.700  12.700  25.962   2.7203  15.272   2.7203  2.14   0.48   -0.41 -0.19  11.88115       4.389278 
1 1 1 -19 8  13 o 148.291 1.8044 142.538 225.700 225.700 185.647  7.4927  257.471  7.4927  -7.13  -7.31  0.05  -2.06  -24.21744      3.608734 
1 1 1 -19 8  14 o 208.673 2.2924 203.457 328.400 328.400 466.503  13.506  406.657  13.506  1.43   -0.88  -0.08 0.17   14.33965       4.584708 
1 1 1 -19 8  15 o 156.883 1.6791 151.726 268.900 268.900 235.375  7.4450  257.519  7.4450  -0.03  -1.85  0.77  -0.03  -7.057449      3.358145 
1 1 1 -19 8  16 o 136.018 1.6871 129.882 50.100  50.100  183.833  6.4905  186.506  6.4905  0.08   0.10   0.03  -0.18  -0.9824219     3.374211 
1 1 1 -19 8  17 o 171.320 1.6349 167.161 40.700  40.700  291.403  7.9222  296.080  7.9222  0.17   0.15   -0.05 -0.30  -1.364975      3.269890 
1 1 1 -19 8  18 o 214.376 1.9756 208.967 126.800 126.800 455.288  11.979  464.928  11.979  -0.07  0.10   0.01  0.04   -2.248444      3.951276 
1 1 1 -19 8  19 o 111.412 1.4974 107.417 91.200  91.200  105.852  4.6770  144.031  4.6770  -0.11  5.04   0.91  0.04   -17.13420      2.994820 
1 1 1 -19 8  20 o 127.576 1.7063 122.375 190.700 190.700 160.162  6.1564  165.650  6.1564  -0.29  -0.06  -0.20 -0.08  -2.150993      3.412641 
1 1 1 -19 8  21 o 135.543 1.7184 130.070 231.800 231.800 189.274  6.5859  178.583  6.5859  -0.14  -0.18  0.01  -0.04  3.943466       3.436861 
1 1 1 -19 8  22 o 155.648 1.8216 151.700 300.700 300.700 236.425  8.0176  248.690  8.0176  0.14   -0.24  0.03  0.05   -3.940002      3.643281 
1 1 1 -19 8  23 o 133.356 2.1940 129.803 130.300 130.300 205.261  8.2085  152.908  8.2085  -2.43  2.86   0.09  0.55   19.62921       4.388049 
1 1 1 -19 8  24 o 142.806 1.9498 139.107 341.500 341.500 200.346  7.8745  208.125  7.8745  0.28   -0.10  -0.14 0.10   -2.723633      3.899594 
1 1 1 -19 8  25 o 91.687  2.1538 84.587  120.300 120.300 86.619   5.5837  81.847   5.5837  -0.13  0.22   0.07  0.13   2.602554       4.307560 
1 1 1 -19 8  26 o 254.965 2.4287 248.508 290.700 290.700 651.338  17.515  652.102  17.515  0.00   -0.00  0.00  0.00   -0.1497650     4.857454 
1 1 1 -19 8  27 o 81.417  2.2192 76.747  313.500 313.500 69.486   5.1065  63.473   5.1065  0.25   -0.27  0.01  0.15   3.692841       4.438374 
1 1 1 -19 8  28 o 222.612 2.3497 216.979 185.700 185.700 494.374  14.794  499.719  14.794  -0.03  -0.00  -0.01 -0.00  -1.200531      4.699380 
1 1 1 -19 8  29 o 133.146 2.1544 129.842 124.200 124.200 176.150  8.1131  179.395  8.1131  -0.08  0.11   0.07  0.18   -1.218658      4.308807 
1 1 1 -19 8  30 o 31.934  8.9716 26.879  0.0000  0.0000  10.786   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 8  31 o 87.856  2.6888 83.372  193.200 193.200 77.027   6.6814  78.220   6.6814  -0.03  -0.01  -0.04 -0.02  -0.6790085     5.377602 
1 1 1 -19 8  32 o 45.053  6.8853 38.338  0.0000  0.0000  20.712   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 8  33 o 70.342  5.8687 65.344  0.0000  0.0000  50.301   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 8  34 o 46.191  8.4227 41.597  0.0000  0.0000  22.717   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 8  35 o 41.316  10.581 36.170  0.0000  0.0000  18.899   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 8  36 o 48.358  9.5170 44.558  0.0000  0.0000  25.485   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 8  37 o 84.175  7.0871 78.657  0.0000  0.0000  73.256   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 8  38 o 77.080  10.556 73.965  0.0000  0.0000  64.571   16.274  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 8  39 o 60.965  12.094 54.008  0.0000  0.0000  42.474   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 9  1  o 123.701 1.9779 118.493 2.6000  2.6000  155.103  6.9200  151.238  6.9200  0.12   0.01   -0.08 -0.01  1.562508       3.955884 
1 1 1 -19 9  2  o 136.547 1.9155 126.011 341.200 341.200 189.178  7.3972  184.072  7.3972  0.27   -0.09  -0.23 0.17   1.869858       3.830924 
1 1 1 -19 9  3  o 185.376 2.2111 179.924 255.200 255.200 379.597  11.549  310.254  11.549  -1.59  -6.04  1.28  -0.73  18.70337       4.422243 
1 1 1 -19 9  4  o 238.898 2.1880 232.626 248.700 248.700 619.220  14.747  525.490  14.747  -1.46  -3.75  0.41  -0.37  19.61723       4.375906 
1 1 1 -19 9  5  o 179.918 2.0258 175.283 66.200  66.200  320.706  10.308  327.387  10.308  0.16   0.36   0.37  -0.41  -1.856781      4.051537 
1 1 1 -19 9  6  o 192.383 2.2905 187.175 178.100 178.100 411.954  12.408  331.444  12.408  -4.55  0.15   -0.64 0.04   20.92459       4.580975 
1 1 1 -19 9  7  o 148.185 1.9021 143.816 279.400 279.400 213.565  7.9699  226.117  7.9699  0.11   -0.66  0.28  0.10   -4.235062      3.804242 
1 1 1 -19 9  8  o 151.623 1.9030 147.838 318.900 318.900 227.453  8.1608  232.798  8.1608  0.19   -0.17  -0.03 0.25   -1.762619      3.806064 
1 1 1 -19 9  9  o 70.614  2.0073 61.621  105.500 105.500 50.492   4.0088  49.347   4.0088  -0.05  0.18   0.55  0.33   0.8110123      4.014506 
1 1 1 -19 9  10 o 418.785 3.6627 408.257 351.800 351.800 1787.46  43.381  1733.10  43.381  0.64   -0.09  -0.21 0.06   6.489899       7.325457 
1 1 1 -19 9  11 o 54.892  1.9158 48.840  126.600 126.600 37.797   2.9112  23.385   2.9112  -1.42  1.91   0.11  0.38   13.12825       3.831627 
1 1 1 -19 9  12 o 262.736 2.4694 255.919 167.000 167.000 650.956  18.326  733.281  18.326  -3.42  0.79   -0.65 0.32   -15.66670      4.938715 
1 1 1 -19 9  13 o 35.032  3.0214 14.572  100.000 100.000 18.087   2.7203  7.8745   2.7203  -0.11  0.60   0.03  0.01   14.93035       6.042779 
1 1 1 -19 9  14 o 122.359 1.6145 116.982 302.000 302.000 156.249  5.5837  143.554  5.5837  0.25   -0.40  0.04  0.08   5.187431       3.228969 
1 1 1 -19 9  15 o 59.655  2.1537 54.921  319.200 319.200 48.535   3.4839  24.721   3.4839  2.97   -2.56  -0.07 0.50   19.95987       4.307415 
1 1 1 -19 9  16 o 149.713 1.7040 142.597 36.400  36.400  211.513  7.2063  237.523  7.2063  1.68   1.24   -0.19 -0.62  -8.686493      3.407912 
1 1 1 -19 9  17 o 58.971  1.9241 52.577  128.900 128.900 27.489   3.1498  42.999   3.1498  -2.46  3.05   0.22  1.04   -13.15089      3.848108 
1 1 1 -19 9  18 o 278.496 2.5446 271.312 174.600 174.600 839.753  19.996  716.816  19.996  -3.10  0.29   -0.29 0.06   22.07166       5.089107 
1 1 1 -19 9  19 o 269.008 2.4714 262.198 77.000  77.000  733.996  18.803  716.148  18.803  0.01   0.05   0.00  -0.00  3.317505       4.942856 
1 1 1 -19 9  20 o 23.281  4.7448 10.898  101.000 101.000 7.9699   3.4839  2.8634   3.4839  -0.19  1.00   0.40  0.16   8.625120       9.489643 
1 1 1 -19 9  21 o 60.487  2.2065 55.396  310.400 310.400 34.552   3.7702  38.800   3.7702  0.52   -0.61  0.12  0.77   -3.511032      4.413020 
1 1 1 -19 9  22 o 34.480  4.5528 12.712  277.300 277.300 7.3495   4.2474  17.992   4.2474  0.17   -1.31  0.21  0.06   -15.67979      9.105649 
1 1 1 -19 9  23 o 114.169 1.8924 108.429 180.000 180.000 134.582  6.1087  126.517  6.1087  -0.42  0.00   -0.19 0.00   3.532227       3.784792 
1 1 1 -19 9  24 o 133.083 1.7568 129.666 266.400 266.400 196.337  6.5859  159.303  6.5859  -0.13  -2.11  0.31  -0.04  13.91381       3.513661 
1 1 1 -19 9  25 o 109.925 2.1115 106.452 112.300 112.300 108.763  6.5382  134.057  6.5382  -0.87  2.13   0.42  0.41   -11.50499      4.223093 
1 1 1 -19 9  26 o 65.952  2.7417 57.944  113.600 113.600 36.557   5.0588  51.399   5.0588  -0.84  1.92   0.42  0.45   -11.25232      5.483390 
1 1 1 -19 9  27 o 99.758  2.0128 95.780  162.100 162.100 99.027   5.6792  100.459  5.6792  -0.11  0.04   -0.31 0.22   -0.7176056     4.025599 
1 1 1 -19 9  28 o 82.077  2.6730 76.284  179.700 179.700 54.596   6.1087  82.133   6.1087  -2.45  0.01   -0.37 0.00   -16.77503      5.345982 
1 1 1 -19 9  29 o 54.062  3.1308 42.342  264.900 264.900 26.821   4.7724  32.166   4.7724  -0.04  -0.49  0.20  -0.04  -4.943474      6.261692 
1 1 1 -19 9  30 o 160.505 2.3655 156.342 223.600 223.600 254.608  10.738  263.007  10.738  -0.23  -0.22  -0.01 -0.23  -2.616562      4.731059 
1 1 1 -19 9  31 o 130.263 2.8265 127.092 147.800 147.800 179.538  10.404  162.405  10.404  -0.87  0.55   -0.17 0.35   6.576302       5.652927 
1 1 1 -19 9  32 o 82.388  3.1527 78.256  169.400 169.400 77.504   7.3018  60.132   7.3018  -0.81  0.15   -0.10 0.04   10.54253       6.305486 
1 1 1 -19 9  33 o 21.134  8.9984 6.2944  0.0000  0.0000  0.4295   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 9  34 o 34.823  10.731 18.641  0.0000  0.0000  13.124   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 9  35 o 42.735  9.3580 39.108  0.0000  0.0000  19.996   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 9  36 o 36.909  11.773 32.317  0.0000  0.0000  14.938   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 9  37 o 48.036  10.795 42.859  0.0000  0.0000  26.010   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 9  38 f 49.455  14.869 40.965  0.0000  0.0000  29.637   15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 10 1  o 111.404 1.8786 105.333 260.100 260.100 127.614  5.9178  120.885  5.9178  -0.11  -0.66  0.55  -0.20  3.020134       3.757195 
1 1 1 -19 10 2  o 133.462 1.9232 127.643 243.200 243.200 186.506  7.2541  170.279  7.2541  -0.49  -0.97  0.23  -0.31  6.078934       3.846320 
1 1 1 -19 10 3  o 158.256 1.9831 152.740 193.200 193.200 252.031  8.8767  249.406  8.8767  -0.03  -0.01  -0.02 -0.01  0.8292847      3.966251 
1 1 1 -19 10 4  o 233.193 2.7226 227.298 306.600 306.600 569.157  17.944  521.147  17.944  0.44   -0.59  0.02  0.08   10.29413       5.445185 
1 1 1 -19 10 5  o 52.867  2.2749 45.876  109.300 109.300 34.457   3.3407  22.192   3.3407  -0.75  2.13   0.40  0.32   11.59991       4.549788 
1 1 1 -19 10 6  o 148.403 1.8994 144.753 85.700  85.700  227.214  7.9699  213.804  7.9699  0.05   0.71   0.30  -0.05  4.518250       3.798800 
1 1 1 -19 10 7  o 56.602  2.1574 46.144  160.400 160.400 35.936   3.4361  28.444   3.4361  -1.34  0.48   -0.46 0.38   6.618732       4.314701 
1 1 1 -19 10 8  o 245.883 2.5820 239.461 106.500 106.500 631.962  17.944  580.134  17.944  -0.58  1.97   0.48  0.31   10.53922       5.163934 
1 1 1 -19 10 9  o 198.453 1.9482 190.898 243.800 243.800 410.189  10.929  378.691  10.929  -0.81  -1.64  0.39  -0.51  7.935852       3.896370 
1 1 1 -19 10 10 o 138.798 1.8604 134.222 19.400  19.400  197.721  7.3018  188.033  7.3018  0.40   0.14   -0.14 -0.11  3.489960       3.720785 
1 1 1 -19 10 11 o 218.015 2.1258 211.778 315.700 315.700 538.423  13.029  417.299  13.029  6.35   -6.19  -0.03 1.31   27.77872       4.251517 
1 1 1 -19 10 12 o 149.736 1.7487 146.416 141.100 141.100 211.895  7.3972  237.284  7.3972  -2.14  1.72   -0.25 1.17   -8.477966      3.497428 
1 1 1 -19 10 13 o 145.789 1.8988 141.485 183.300 183.300 205.834  7.8267  219.817  7.8267  -1.24  -0.07  -0.80 -0.09  -4.795685      3.797676 
1 1 1 -19 10 14 o 80.283  1.7697 74.247  262.100 262.100 86.858   3.8657  45.481   3.8657  -0.66  -4.79  0.39  -0.11  25.76917       3.539453 
1 1 1 -19 10 15 o 172.942 2.1661 168.806 290.400 290.400 295.221  10.595  303.811  10.595  0.19   -0.50  0.46  0.39   -2.483582      4.332201 
1 1 1 -19 10 16 o 11.529  3.8640 3.1435  346.500 346.500 -8.2563  3.4839  -1.9567  3.4839  0.51   -0.12  -0.42 0.21   -3.745496      7.728019 
1 1 1 -19 10 17 o 302.768 2.6806 295.397 321.400 321.400 912.962  22.955  924.702  22.955  0.33   -0.26  -0.16 0.70   -1.938812      5.361233 
1 1 1 -19 10 18 o 139.965 1.8453 133.375 125.000 125.000 202.923  7.3018  189.417  7.3018  -0.73  1.04   0.28  0.77   4.824753       3.690526 
1 1 1 -19 10 19 o 102.622 1.9933 96.892  185.100 185.100 113.154  5.7746  98.025   5.7746  -0.42  -0.04  -0.05 -0.01  7.371033       3.986663 
1 1 1 -19 10 20 o 143.916 1.7944 137.646 205.600 205.600 201.061  7.3018  213.756  7.3018  -0.28  -0.13  -0.04 -0.05  -4.410431      3.588874 
1 1 1 -19 10 21 o 16.780  7.0490 4.0206  0.0000  0.0000  0.3818   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 10 22 o 97.386  2.1737 91.573  297.600 297.600 104.659  5.9655  85.856   5.9655  0.95   -1.83  0.39  0.56   9.653984       4.347469 
1 1 1 -19 10 23 o 139.294 1.9385 134.377 124.800 124.800 190.085  7.6359  198.675  7.6359  -0.18  0.26   0.05  0.14   -3.083511      3.876941 
1 1 1 -19 10 24 f 79.857  2.0021 75.969  309.300 309.300 73.543   4.4861  54.930   4.4861  1.59   -1.95  0.13  0.65   11.65366       4.004160 
1 1 1 -19 10 25 o 103.603 1.9169 100.369 4.6000  4.6000  121.506  5.5837  94.446   5.5837  1.84   0.15   -0.28 -0.04  13.05927       3.833768 
1 1 1 -19 10 26 o 18.090  7.0849 5.2066  0.0000  0.0000  2.0044   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 10 27 o 30.365  8.4295 19.944  0.0000  0.0000  9.7357   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 10 28 o 86.334  2.8342 82.211  291.300 291.300 73.638   6.9200  76.359   6.9200  0.11   -0.29  0.52  0.48   -1.575432      5.668447 
1 1 1 -19 10 29 o 113.455 2.4393 110.449 168.200 168.200 131.719  7.8267  127.041  7.8267  -0.28  0.06   -0.28 0.12   2.061150       4.878631 
1 1 1 -19 10 30 o 108.420 2.6002 105.660 167.900 167.900 122.460  7.9699  114.156  7.9699  -1.00  0.21   -0.96 0.43   3.829529       5.200333 
1 1 1 -19 10 31 o 23.011  9.3827 15.981  0.0000  0.0000  2.4339   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 10 32 o 28.935  9.5337 20.413  0.0000  0.0000  8.5426   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 10 33 o 113.515 4.0991 110.504 0.0000  0.0000  130.191  9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 10 34 o 68.141  6.3734 63.912  0.0000  0.0000  47.724   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 10 35 o 58.662  7.3625 51.195  0.0000  0.0000  35.698   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 10 36 o 80.305  6.5966 77.142  0.0000  0.0000  66.718   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 10 37 o 33.061  11.111 23.877  0.0000  0.0000  11.692   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 11 1  o 95.469  1.9165 90.932  197.700 197.700 100.936  5.1542  82.038   5.1542  -1.41  -0.45  -0.22 -0.16  9.897797       3.832953 
1 1 1 -19 11 2  o 212.037 2.6792 206.635 27.800  27.800  484.399  16.035  417.920  16.035  0.92   0.49   -0.04 -0.06  15.67644       5.358472 
1 1 1 -19 11 3  o 64.863  2.3855 57.727  208.500 208.500 52.067   4.2952  33.264   4.2952  -2.96  -1.61  -0.41 -0.64  14.49462       4.771095 
1 1 1 -19 11 4  o 133.132 1.9399 129.801 159.300 159.300 183.308  7.3018  171.663  7.3018  -0.35  0.13   -0.07 0.06   4.373337       3.879773 
1 1 1 -19 11 5  o 33.294  2.6914 24.312  189.600 189.600 13.888   2.4817  8.6381   2.4817  -0.40  -0.07  -0.04 -0.01  7.883764       5.382857 
1 1 1 -19 11 6  o 205.838 2.1982 200.609 166.900 166.900 441.400  12.790  407.516  12.790  -1.11  0.26   -0.23 0.11   8.230774       4.396358 
1 1 1 -19 11 7  o 182.090 1.9397 177.371 190.700 190.700 310.732  9.9743  353.826  9.9743  -2.51  -0.48  -0.53 -0.21  -11.83342      3.879463 
1 1 1 -19 11 8  o 174.132 1.8035 169.469 293.600 293.600 316.602  8.8767  290.687  8.8767  0.52   -1.19  0.24  0.26   7.440979       3.607076 
1 1 1 -19 11 9  o 171.121 2.1200 167.269 351.500 351.500 295.889  10.261  290.544  10.261  0.42   -0.06  -0.89 0.27   1.561783       4.240051 
1 1 1 -19 11 10 f 165.279 1.7371 161.412 138.200 138.200 260.096  8.1131  287.060  8.1131  -2.26  2.02   -0.17 1.56   -8.157166      3.474176 
1 1 1 -19 11 11 o 219.888 2.2801 214.351 62.900  62.900  501.676  14.174  467.123  14.174  0.23   0.45   0.03  -0.05  7.856750       4.560211 
1 1 1 -19 11 12 o 37.684  3.3741 30.792  214.500 214.500 12.695   3.5793  15.892   3.5793  -0.17  -0.12  -0.02 -0.05  -4.242550      6.748290 
1 1 1 -19 11 13 o 100.922 1.7266 98.032  132.600 132.600 110.720  4.9156  93.539   4.9156  -2.18  2.37   0.13  1.61   8.511818       3.453273 
1 1 1 -19 11 14 o 115.265 1.8656 111.758 319.200 319.200 120.503  6.0610  146.131  6.0610  3.28   -2.82  -0.26 1.77   -11.11696      3.731179 
1 1 1 -19 11 15 o 82.807  1.9175 70.273  334.900 334.900 65.000   4.4861  72.397   4.4861  0.87   -0.40  -0.35 0.42   -4.466560      3.834934 
1 1 1 -19 11 16 o 192.762 2.0406 188.348 171.300 171.300 386.470  11.120  357.978  11.120  -1.78  0.27   -0.82 0.26   7.390274       4.081286 
1 1 1 -19 11 17 o 131.415 1.8149 127.909 104.400 104.400 159.160  6.7291  187.222  6.7291  -0.69  2.68   0.80  0.44   -10.67674      3.629702 
1 1 1 -19 11 18 o 258.875 2.6202 252.311 298.800 298.800 671.860  19.185  671.812  19.185  0.00   -0.00  0.13  0.21   0.9246826E-02  5.240318 
1 1 1 -19 11 19 o 80.861  2.1389 77.332  302.600 302.600 73.209   4.8679  58.223   4.8679  1.41   -2.20  0.49  1.07   9.266098       4.277818 
1 1 1 -19 11 20 o 171.762 2.2105 167.336 358.300 358.300 343.088  10.642  251.697  10.642  7.32   -0.22  -1.15 0.07   26.60413       4.420904 
1 1 1 -19 11 21 o 50.842  3.6865 27.263  183.000 183.000 22.001   5.2496  30.353   5.2496  -0.32  -0.02  -0.04 -0.00  -8.213345      7.373006 
1 1 1 -19 11 22 o 149.544 2.0221 145.979 211.600 211.600 211.609  8.5426  236.950  8.5426  -1.57  -0.97  -0.31 -0.61  -8.472931      4.044174 
1 1 1 -19 11 23 o 103.264 2.2245 100.535 283.900 283.900 101.414  6.4905  112.581  6.4905  0.16   -0.65  0.20  0.11   -5.407219      4.448967 
1 1 1 -19 11 24 o 171.563 2.2158 167.254 329.300 329.300 277.993  10.738  312.927  10.738  0.81   -0.48  -0.06 0.11   -10.18112      4.431543 
1 1 1 -19 11 25 o 124.038 1.9757 120.691 125.200 125.200 164.648  6.9200  144.222  6.9200  -0.58  0.81   0.07  0.20   8.233704       3.951411 
1 1 1 -19 11 26 o 157.494 2.1284 153.130 187.500 187.500 272.839  9.4494  226.021  9.4494  -3.34  -0.44  -0.74 -0.20  14.86322       4.256719 
1 1 1 -19 11 27 o 45.527  5.6082 30.728  0.0000  0.0000  20.999   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 11 28 o 20.689  7.7613 13.927  0.0000  0.0000  3.3407   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 11 29 o 135.078 2.3486 131.691 359.800 359.800 180.588  8.9721  186.363  8.9721  0.18   -0.00  -0.09 0.00   -2.137527      4.697183 
1 1 1 -19 11 30 o 41.709  5.8926 36.033  0.0000  0.0000  17.706   4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 11 31 o 143.677 2.9252 140.045 304.300 304.300 215.045  11.883  202.207  11.883  0.23   -0.34  0.05  0.13   4.467560       5.850470 
1 1 1 -19 11 32 f 21.821  8.9068 17.203  0.0000  0.0000  2.2430   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 11 33 o 85.372  5.0870 83.086  0.0000  0.0000  74.163   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 11 34 o 77.577  5.8750 74.692  0.0000  0.0000  61.707   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 11 35 o 20.535  8.9250 12.697  0.0000  0.0000  -0.3341  6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 11 36 o 50.694  10.290 25.117  0.0000  0.0000  28.730   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 12 1  o 263.044 3.3448 256.184 55.500  55.500  661.790  24.864  727.363  24.864  1.35   1.97   0.26  -0.67  -12.46426      6.689563 
1 1 1 -19 12 2  o 186.085 2.4391 181.441 225.900 225.900 347.861  12.838  345.904  12.838  -0.08  -0.08  0.02  -0.62  0.5257568      4.878250 
1 1 1 -19 12 3  o 168.812 2.2892 164.532 70.500  70.500  280.045  10.929  290.831  10.929  0.04   0.13   0.02  -0.01  -3.194595      4.578402 
1 1 1 -19 12 4  f 134.299 1.9575 130.045 134.500 134.500 160.019  7.3972  202.350  7.3972  -3.05  3.10   0.02  0.93   -15.76009      3.914945 
1 1 1 -19 12 5  o 222.145 2.1230 216.158 222.800 222.800 460.537  13.315  528.926  13.315  -2.56  -2.37  -0.05 -0.66  -15.39282      4.245934 
1 1 1 -19 12 6  o 184.763 2.0119 179.328 354.600 354.600 386.088  10.452  300.184  10.452  7.24   -0.68  -1.19 0.23   23.24692       4.023760 
1 1 1 -19 12 7  o 126.256 1.6987 121.879 71.700  71.700  167.177  6.0610  152.097  6.0610  0.21   0.65   0.12  -0.09  5.972328       3.397344 
1 1 1 -19 12 8  o 83.008  1.5881 77.586  244.600 244.600 64.523   3.7225  73.543   3.7225  -0.47  -1.00  0.29  -0.35  -5.433105      3.176101 
1 1 1 -19 12 9  o 275.022 2.5093 268.200 3.4000  3.4000  751.797  19.519  764.062  19.519  0.33   0.02   -0.33 -0.04  -2.229828      5.018678 
1 1 1 -19 12 10 o 235.492 2.6152 229.633 302.400 302.400 554.458  17.419  557.083  17.419  0.06   -0.09  0.26  0.55   -0.5573120     5.230475 
1 1 1 -19 12 11 o 53.484  2.0650 49.010  173.300 173.300 32.691   3.1021  24.864   3.1021  -1.01  0.12   -0.27 0.06   7.316849       4.130082 
1 1 1 -19 12 12 o 104.916 1.6910 101.606 176.000 176.000 129.809  4.9633  92.155   4.9633  -2.81  0.19   -0.32 0.04   17.94489       3.382071 
1 1 1 -19 12 13 o 117.010 2.0193 113.702 343.000 343.000 133.771  6.6814  140.500  6.6814  0.10   -0.03  -0.02 0.01   -2.875435      4.038553 
1 1 1 -19 12 14 o 122.206 1.7845 118.483 244.200 244.200 174.432  6.1087  126.517  6.1087  -2.06  -4.26  0.49  -0.62  19.60413       3.568899 
1 1 1 -19 12 15 o 133.089 1.7787 128.534 130.500 130.500 164.266  6.6814  190.896  6.6814  -0.88  1.03   0.04  0.25   -10.00464      3.557383 
1 1 1 -19 12 16 o 86.310  1.8705 79.828  105.900 105.900 64.666   4.5338  85.235   4.5338  -0.58  2.04   0.37  0.23   -11.91584      3.741043 
1 1 1 -19 12 17 o 90.686  1.8240 85.502  153.600 153.600 79.986   4.6770  84.758   4.6770  -0.59  0.29   -0.52 0.68   -2.631294      3.647939 
1 1 1 -19 12 18 o 76.343  2.2667 67.169  208.800 208.800 51.590   4.8679  65.668   4.8679  -1.55  -0.85  -0.30 -0.48  -9.220642      4.533472 
1 1 1 -19 12 19 o 147.777 2.1186 143.964 17.000  17.000  238.668  8.8290  199.916  8.8290  2.10   0.64   -0.34 -0.23  13.11160       4.237104 
1 1 1 -19 12 20 o 67.594  2.7288 61.989  255.200 255.200 41.949   5.2019  49.967   5.2019  -0.26  -0.97  0.44  -0.25  -5.930756      5.457533 
1 1 1 -19 12 21 o 88.656  2.4372 86.244  308.900 308.900 76.120   6.1087  81.656   6.1087  0.34   -0.42  0.10  0.48   -3.122169      4.874448 
1 1 1 -19 12 22 o 48.880  3.6945 33.280  356.600 356.600 23.480   5.1065  24.721   5.1065  0.15   -0.01  -0.31 0.04   -1.269245      7.388914 
1 1 1 -19 12 23 o 68.024  3.0647 63.360  164.700 164.700 55.455   5.8223  38.466   5.8223  -2.51  0.69   -0.74 0.44   12.48804       6.129367 
1 1 1 -19 12 24 o 97.765  2.4403 92.893  44.200  44.200  87.955   6.7291  104.420  6.7291  1.15   1.12   -0.02 -0.59  -8.420586      4.880517 
1 1 1 -19 12 25 o 92.490  2.0929 89.701  39.900  39.900  75.118   5.4405  97.309   5.4405  0.85   0.71   -0.02 -0.12  -11.99683      4.185774 
1 1 1 -19 12 26 o 59.498  2.4164 55.342  145.000 145.000 29.016   4.0088  42.808   4.0088  -1.16  0.81   -0.07 0.19   -11.59056      4.832720 
1 1 1 -19 12 27 o 155.443 2.1110 151.317 141.200 141.200 223.587  9.2585  262.578  9.2585  -2.19  1.76   -0.13 0.61   -12.54173      4.221944 
1 1 1 -19 12 28 o 57.246  2.9562 52.247  23.000  23.000  36.032   4.7724  30.209   4.7724  0.71   0.30   -0.26 -0.27  5.085339       5.912357 
1 1 1 -19 12 29 o 113.720 2.7302 110.859 144.700 144.700 128.903  8.7812  132.053  8.7812  -0.14  0.10   -0.08 0.24   -1.384872      5.460415 
1 1 1 -19 12 30 o 31.790  8.8413 26.485  0.0000  0.0000  10.929   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 12 31 o 72.965  5.1672 70.397  0.0000  0.0000  54.215   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 12 32 o 45.589  6.1763 39.734  0.0000  0.0000  21.333   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 12 33 o 29.084  10.517 20.988  0.0000  0.0000  8.1608   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 12 34 o 59.627  7.2434 46.843  0.0000  0.0000  37.034   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 12 35 o 22.862  9.8455 15.379  0.0000  0.0000  0.5727   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 13 1  o 18.324  6.6494 10.511  0.0000  0.0000  2.7680   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 13 2  o 158.935 2.5512 154.799 354.400 354.400 295.269  11.358  214.233  11.358  5.73   -0.56  -0.84 0.17   25.49330       5.102404 
1 1 1 -19 13 3  f 248.002 2.9422 241.720 26.200  26.200  649.572  20.617  584.859  20.617  0.07   0.04   -0.00 -0.00  13.04707       5.884405 
1 1 1 -19 13 4  o 110.512 1.6034 105.950 47.600  47.600  124.560  5.0110  119.931  5.0110  0.35   0.39   0.07  -0.80  2.094444       3.206714 
1 1 1 -19 13 5  o 185.727 1.8996 181.098 262.300 262.300 333.544  9.9743  357.406  9.9743  -0.16  -1.20  0.48  -0.13  -6.423965      3.799172 
1 1 1 -19 13 6  o 18.232  4.0838 2.1888  130.000 130.000 4.3906   2.4339  2.0044   2.4339  -0.47  0.56   0.11  0.63   4.714128       8.167542 
1 1 1 -19 13 7  o 146.150 1.6885 142.273 279.500 279.500 199.534  6.9677  228.598  6.9677  0.26   -1.53  0.30  0.10   -9.943176      3.376988 
1 1 1 -19 13 8  o 178.395 2.1025 174.261 183.200 183.200 337.791  10.595  300.280  10.595  -2.79  -0.16  -1.03 -0.12  10.51349       4.204923 
1 1 1 -19 13 9  o 224.996 2.2949 219.345 76.900  76.900  501.771  14.604  512.652  14.604  0.05   0.23   0.13  -0.06  -2.418060      4.589740 
1 1 1 -19 13 10 o 183.529 1.9254 178.922 263.200 263.200 362.608  9.9743  312.879  9.9743  -0.42  -3.51  0.93  -0.22  13.54788       3.850812 
1 1 1 -19 13 11 o 283.576 2.8501 276.492 95.700  95.700  806.251  22.860  807.062  22.860  -0.00  0.02   0.32  0.06   -0.1430359     5.700187 
1 1 1 -19 13 12 o 113.033 1.7958 109.607 314.400 314.400 150.617  5.6792  107.093  5.6792  3.03   -3.08  0.01  0.68   19.25290       3.591650 
1 1 1 -19 13 13 o 161.158 1.8010 157.055 0.7000  0.7000  264.821  8.2085  255.372  8.2085  0.21   0.00   -0.07 -0.00  2.931732       3.602085 
1 1 1 -19 13 14 o 91.020  1.8198 87.166  219.800 219.800 77.456   4.6770  88.671   4.6770  -0.64  -0.54  -0.05 -0.25  -6.160789      3.639620 
1 1 1 -19 13 15 o 56.457  2.3623 48.265  221.400 221.400 26.248   3.7225  38.227   3.7225  -1.02  -0.90  -0.03 -0.26  -10.60870      4.724514 
1 1 1 -19 13 16 o 96.832  2.0270 93.749  272.000 272.000 85.999   5.5360  102.273  5.5360  0.04   -1.10  0.25  0.02   -8.403214      4.054065 
1 1 1 -19 13 17 o 119.263 2.1230 114.161 237.100 237.100 137.875  7.1586  147.372  7.1586  -0.07  -0.11  0.01  -0.01  -3.981567      4.246089 
1 1 1 -19 13 18 o 118.549 1.9927 114.961 126.200 126.200 141.979  6.6814  139.736  6.6814  -0.05  0.07   0.03  0.10   0.9460449      3.985324 
1 1 1 -19 13 19 o 129.678 2.1601 126.588 1.6000  1.6000  166.128  7.9222  171.186  7.9222  0.36   0.01   -0.51 -0.03  -1.950516      4.320174 
1 1 1 -19 13 20 o 125.823 2.2663 122.651 144.300 144.300 158.921  8.0654  158.826  8.0654  -0.00  0.00   -0.01 0.04   0.3793335E-01  4.532618 
1 1 1 -19 13 21 o 80.924  2.7505 75.892  182.300 182.300 79.413   6.2041  53.546   6.2041  -3.01  -0.12  -0.63 -0.05  15.98186       5.501095 
1 1 1 -19 13 22 o 54.422  3.5528 49.049  122.100 122.100 26.535   5.4405  33.502   5.4405  -0.12  0.20   0.01  0.03   -6.401516      7.105660 
1 1 1 -19 13 23 o 163.839 2.2971 159.706 299.000 299.000 276.513  10.642  262.864  10.642  0.16   -0.28  0.04  0.07   4.165405       4.594267 
1 1 1 -19 13 24 o 54.318  5.2717 48.629  0.0000  0.0000  29.875   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 13 25 o 44.365  5.6475 41.450  0.0000  0.0000  19.996   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 13 26 o 139.773 1.9812 136.243 290.800 290.800 204.832  7.8267  187.651  7.8267  0.11   -0.28  0.02  0.02   6.145935       3.962409 
1 1 1 -19 13 27 o 43.360  5.8335 35.070  0.0000  0.0000  19.185   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 13 28 o 69.434  4.3302 65.765  0.0000  0.0000  48.774   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 13 29 o 50.189  5.8005 46.809  0.0000  0.0000  25.771   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 13 30 o 23.653  9.2539 8.1951  0.0000  0.0000  3.9611   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 13 31 o 106.993 4.5720 104.065 0.0000  0.0000  116.351  9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 13 32 o 28.732  10.124 17.130  0.0000  0.0000  8.2085   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 13 33 f 38.889  9.9582 32.402  0.0000  0.0000  16.990   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 14 1  o 112.514 2.0560 108.233 156.700 156.700 132.530  6.5382  121.219  6.5382  -0.32  0.14   -0.05 0.05   5.026306       4.112065 
1 1 1 -19 14 2  o 194.516 2.3997 189.525 122.500 122.500 409.711  13.172  349.961  13.172  -1.43  2.23   0.20  0.43   15.35876       4.799447 
1 1 1 -19 14 3  o 51.792  2.8228 47.554  281.800 281.800 21.189   4.0565  33.311   4.0565  0.48   -2.28  0.66  0.29   -11.70251      5.645628 
1 1 1 -19 14 4  o 247.544 2.3461 241.274 185.400 185.400 638.214  16.417  590.586  16.417  -0.29  -0.03  -0.01 -0.00  9.620255       4.692189 
1 1 1 -19 14 5  o 106.222 1.7192 101.534 276.400 276.400 104.659  5.1542  121.601  5.1542  0.18   -1.57  0.51  0.12   -7.974800      3.438337 
1 1 1 -19 14 6  o 207.272 2.1094 202.239 274.500 274.500 445.838  12.361  415.295  12.361  0.11   -1.43  0.55  0.09   7.367950       4.218779 
1 1 1 -19 14 7  o 183.316 1.9057 178.532 75.700  75.700  329.057  9.8789  344.186  9.8789  0.15   0.57   0.25  -0.14  -4.126343      3.811308 
1 1 1 -19 14 8  o 62.316  1.8954 58.971  281.600 281.600 38.991   3.3407  38.800   3.3407  0.01   -0.03  0.60  0.26   0.1531639      3.790725 
1 1 1 -19 14 9  o 271.262 2.6349 264.362 275.300 275.300 814.030  20.140  666.037  20.140  0.48   -5.17  0.61  0.12   27.27847       5.269794 
1 1 1 -19 14 10 o 82.421  1.7306 77.002  188.600 188.600 59.464   4.0088  77.170   4.0088  -1.20  -0.18  -0.16 -0.05  -10.74100      3.461253 
1 1 1 -19 14 11 o 71.042  1.7347 67.316  196.300 196.300 48.726   3.4839  52.401   3.4839  -0.29  -0.08  -0.15 -0.10  -2.586311      3.469320 
1 1 1 -19 14 12 o 81.840  1.8479 76.621  68.500  68.500  82.706   4.1997  53.117   4.1997  1.23   3.13   0.35  -0.32  18.07735       3.695758 
1 1 1 -19 14 13 o 143.472 2.0779 139.761 262.700 262.700 185.885  8.3994  227.835  8.3994  -0.36  -2.81  0.53  -0.14  -14.61938      4.155851 
1 1 1 -19 14 14 o 79.066  2.1345 72.644  147.900 147.900 64.237   4.7724  61.135   4.7724  -0.21  0.13   -0.10 0.21   1.961700       4.269087 
1 1 1 -19 14 15 o 109.585 1.9865 106.863 341.900 341.900 118.308  6.1564  122.460  6.1564  0.21   -0.07  -0.16 0.12   -1.894432      3.972927 
1 1 1 -19 14 16 o 72.909  2.3607 66.843  190.600 190.600 54.024   4.8679  52.687   4.8679  -0.13  -0.03  -0.33 -0.13  0.9163895      4.721340 
1 1 1 -19 14 17 o 136.706 2.0985 133.377 247.700 247.700 190.801  8.1131  184.167  8.1131  -0.13  -0.33  0.22  -0.22  2.426239       4.196964 
1 1 1 -19 14 18 o 49.234  2.9923 42.675  85.800  85.800  26.821   4.1520  22.096   4.1520  0.01   0.12   0.01  -0.00  4.798237       5.984508 
1 1 1 -19 14 19 o 43.673  4.5350 31.264  0.0000  0.0000  19.233   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 14 20 o 99.645  2.2720 96.277  203.100 203.100 93.969   6.3950  105.661  6.3950  -0.77  -0.33  -0.18 -0.19  -5.867043      4.543987 
1 1 1 -19 14 21 o 62.972  3.2179 58.076  198.000 198.000 38.227   5.7269  41.854   5.7269  -0.21  -0.07  -0.08 -0.06  -2.879894      6.435757 
1 1 1 -19 14 22 o 20.793  7.9836 10.763  0.0000  0.0000  3.1021   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 14 23 o 126.283 2.3523 123.074 104.300 104.300 164.982  8.3994  155.771  8.3994  -0.07  0.28   0.07  0.04   3.646843       4.704626 
1 1 1 -19 14 24 o 213.816 2.4389 208.359 258.000 258.000 471.037  14.747  449.561  14.747  -0.14  -0.64  0.21  -0.10  5.022034       4.877874 
1 1 1 -19 14 25 o 37.621  7.3666 34.016  0.0000  0.0000  15.081   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 14 26 o 27.047  8.9465 19.074  0.0000  0.0000  7.4450   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 14 27 o 141.542 2.8381 137.971 12.100  12.100  196.671  11.358  208.507  11.358  0.18   0.04   -0.03 -0.01  -4.180923      5.676182 
1 1 1 -19 14 28 o 79.879  4.1523 75.823  0.0000  0.0000  64.571   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 14 29 o 19.459  7.8080 9.0737  0.0000  0.0000  2.1476   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 14 30 o 119.890 4.3588 116.854 0.0000  0.0000  145.893  10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 14 31 o 82.696  4.2706 78.423  0.0000  0.0000  69.439   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 15 1  o 69.797  2.2241 66.376  328.100 328.100 48.679   4.3906  49.013   4.3906  0.04   -0.02  -0.24 0.50   -0.2393112     4.448131 
1 1 1 -19 15 2  o 137.191 2.8411 133.653 346.400 346.400 190.610  11.024  187.460  11.024  0.16   -0.04  -0.35 0.18   1.147949       5.682261 
1 1 1 -19 15 3  o 191.506 2.4337 186.698 261.600 261.600 385.229  13.172  351.011  13.172  -0.11  -0.73  0.11  -0.03  8.933960       4.867471 
1 1 1 -19 15 4  o 191.775 2.1874 186.652 145.100 145.100 339.509  11.836  399.164  11.836  -2.72  1.90   -0.24 0.64   -15.55339      4.374750 
1 1 1 -19 15 5  o 190.167 2.2276 185.239 126.200 126.200 353.588  11.979  371.771  11.979  -0.42  0.58   0.10  0.32   -4.780762      4.455166 
1 1 1 -19 15 6  o 139.020 1.7484 135.475 40.900  40.900  187.603  6.8723  199.678  6.8723  0.21   0.18   -0.01 -0.05  -4.342621      3.496778 
1 1 1 -19 15 7  o 209.003 2.3092 203.658 342.500 342.500 446.029  13.649  430.328  13.649  0.34   -0.11  -0.12 0.08   3.756226       4.618369 
1 1 1 -19 15 8  o 111.866 1.7195 109.103 336.900 336.900 106.902  5.3928  145.272  5.3928  2.23   -0.95  -0.18 0.19   -17.15004      3.439015 
1 1 1 -19 15 9  o 53.483  2.2759 48.597  215.000 215.000 26.678   3.4361  30.782   3.4361  -0.16  -0.12  -0.01 -0.04  -3.836994      4.551757 
1 1 1 -19 15 10 o 194.167 2.0601 189.274 111.100 111.100 388.426  11.311  367.762  11.311  -0.13  0.33   0.05  0.04   5.321320       4.120185 
1 1 1 -19 15 11 o 55.185  2.3241 42.057  323.100 323.100 29.971   3.6270  31.164   3.6270  0.06   -0.05  -0.02 0.08   -1.080997      4.648116 
1 1 1 -19 15 12 o 144.139 1.8613 140.275 103.900 103.900 208.841  7.5881  207.695  7.5881  -0.00  0.02   0.03  0.02   0.3973083      3.722541 
1 1 1 -19 15 13 o 102.450 1.6887 99.356  161.400 161.400 117.926  4.8679  93.157   4.8679  -1.34  0.45   -0.14 0.11   12.08823       3.377373 
1 1 1 -19 15 14 o 83.323  1.7833 79.323  175.300 175.300 72.684   4.1997  66.575   4.1997  -0.19  0.02   -0.04 0.01   3.665680       3.566630 
1 1 1 -19 15 15 o 63.109  2.0589 58.748  159.100 159.100 39.277   3.6748  40.661   3.6748  -0.05  0.02   -0.02 0.02   -1.096504      4.117831 
1 1 1 -19 15 16 o 181.261 2.2073 176.664 303.300 303.300 342.420  11.311  317.651  11.311  0.22   -0.33  0.02  0.05   6.832352       4.414660 
1 1 1 -19 15 17 o 170.758 2.1351 166.490 349.500 349.500 301.616  10.308  284.006  10.308  0.86   -0.16  -0.34 0.13   5.156494       4.270163 
1 1 1 -19 15 18 o 42.353  4.8453 37.400  0.0000  0.0000  18.135   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 15 19 o 129.409 2.0601 126.139 297.300 297.300 166.843  7.5404  169.516  7.5404  0.02   -0.04  0.01  0.02   -1.032593      4.120279 
1 1 1 -19 15 20 o 78.152  2.8189 73.396  12.400  12.400  68.293   6.2041  55.169   6.2041  0.35   0.08   -0.03 -0.01  8.396545       5.637768 
1 1 1 -19 15 21 o 64.387  4.1137 57.170  0.0000  0.0000  41.854   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 15 22 o 40.163  6.5948 33.908  0.0000  0.0000  16.560   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 15 23 o 51.198  5.8259 46.128  0.0000  0.0000  26.773   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 15 24 o 49.241  4.4583 44.329  0.0000  0.0000  24.578   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 15 25 o 57.026  4.0589 32.170  0.0000  0.0000  32.882   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 15 26 o 109.860 3.6490 107.080 0.0000  0.0000  121.887  8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 15 27 o 86.740  4.0440 84.465  0.0000  0.0000  76.215   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 15 28 o 92.536  4.5643 87.951  0.0000  0.0000  87.049   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 15 29 f 48.400  7.8390 42.774  0.0000  0.0000  24.673   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 16 1  o 101.034 2.1511 98.064  113.000 113.000 89.626   6.1087  116.065  6.1087  -0.92  2.16   0.33  0.35   -13.08424      4.302262 
1 1 1 -19 16 2  o 119.759 2.1155 116.779 130.400 130.400 136.586  7.1586  151.381  7.1586  -0.44  0.52   0.03  0.18   -6.176727      4.230945 
1 1 1 -19 16 3  o 107.106 2.2894 104.353 186.700 186.700 106.425  6.9200  124.226  6.9200  -0.85  -0.10  -0.16 -0.04  -8.310059      4.578878 
1 1 1 -19 16 4  o 59.284  1.9073 48.778  93.600  93.600  34.457   3.1975  36.032   3.1975  -0.01  0.13   0.14  0.02   -1.328266      3.814540 
1 1 1 -19 16 5  o 153.281 1.8826 149.499 81.000  81.000  239.670  8.1608  231.510  8.1608  0.07   0.44   0.37  -0.12  2.662033       3.765116 
1 1 1 -19 16 6  o 33.226  3.1438 25.169  209.300 209.300 16.608   2.6725  6.9677   2.6725  -1.04  -0.59  -0.07 -0.11  14.88624       6.287511 
1 1 1 -19 16 7  o 134.403 1.8351 130.951 155.300 155.300 191.374  6.9677  171.139  6.9677  -0.65  0.30   -0.08 0.09   7.527756       3.670105 
1 1 1 -19 16 8  o 139.300 1.8675 135.705 4.7000  4.7000  183.976  7.3495  205.500  7.3495  0.87   0.07   -0.17 -0.03  -7.725601      3.735015 
1 1 1 -19 16 9  o 86.175  1.8018 81.213  238.500 238.500 76.406   4.3906  72.541   4.3906  -0.12  -0.19  0.06  -0.12  2.242905       3.603625 
1 1 1 -19 16 10 o 167.581 2.0741 163.357 253.200 253.200 281.190  9.8312  282.527  9.8312  -0.01  -0.03  0.06  -0.04  -0.3986969     4.148263 
1 1 1 -19 16 11 o 126.835 1.8501 123.602 12.400  12.400  167.416  6.6336  155.390  6.6336  0.40   0.09   -0.08 -0.03  4.740974       3.700196 
1 1 1 -19 16 12 o 93.673  1.8454 91.397  34.600  34.600  97.787   4.8679  78.745   4.8679  1.43   0.99   -0.12 -0.31  10.16400       3.690841 
1 1 1 -19 16 13 o 46.680  3.0415 40.365  54.200  54.200  23.480   4.0088  20.521   4.0088  0.17   0.23   0.04  -0.13  3.169315       6.083010 
1 1 1 -19 16 14 o 68.119  2.3284 61.355  332.200 332.200 46.770   4.4861  46.531   4.4861  0.01   -0.00  -0.02 0.03   0.1751556      4.656755 
1 1 1 -19 16 15 o 125.012 1.9303 121.849 204.600 204.600 159.589  6.8245  154.149  6.8245  -0.12  -0.06  -0.03 -0.03  2.176010       3.860624 
1 1 1 -19 16 16 o 100.014 2.0751 96.717  227.000 227.000 100.602  5.8701  100.316  5.8701  -0.01  -0.01  0.01  -0.07  0.1431503      4.150171 
1 1 1 -19 16 17 o 27.408  6.2334 22.746  0.0000  0.0000  7.9699   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 16 18 o 72.859  2.3854 68.639  135.400 135.400 53.833   4.9156  53.069   4.9156  -0.02  0.02   -0.00 0.05   0.5240097      4.770710 
1 1 1 -19 16 19 o 89.105  2.3481 86.299  77.000  77.000  79.890   5.9178  79.986   5.9178  0.00   0.01   0.12  -0.06  -0.5356598E-01 4.696150 
1 1 1 -19 16 20 o 71.394  3.7768 66.024  0.0000  0.0000  51.447   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 16 21 o 93.957  2.8740 91.575  359.900 359.900 91.439   7.6359  87.144   7.6359  0.08   -0.00  -0.02 0.00   2.285706       5.747905 
1 1 1 -19 16 22 o 57.145  4.3428 54.027  0.0000  0.0000  33.073   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 16 23 o 69.622  4.6612 66.480  0.0000  0.0000  49.251   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 16 24 o 53.471  4.9981 49.038  0.0000  0.0000  29.159   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 16 25 o 34.623  7.5822 16.910  0.0000  0.0000  12.981   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 16 26 o 97.108  3.7350 92.678  0.0000  0.0000  95.400   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 17 1  o 106.108 2.2596 103.138 341.100 341.100 108.286  6.7768  118.069  6.7768  0.30   -0.10  -0.05 0.04   -4.610130      4.519295 
1 1 1 -19 17 2  o 44.629  3.1405 36.718  139.100 139.100 15.272   3.8657  25.580   3.8657  -1.12  0.97   -0.04 0.29   -11.54895      6.280962 
1 1 1 -19 17 3  o 25.065  4.5466 14.731  0.0000  0.0000  6.5382   2.1953  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 17 4  o 30.384  3.1137 20.366  286.500 286.500 11.263   2.5771  7.7790   2.5771  0.08   -0.28  0.03  0.02   6.113962       6.227337 
1 1 1 -19 17 5  o 169.799 1.9677 165.513 187.500 187.500 293.646  9.4494  285.199  9.4494  -0.15  -0.02  -0.04 -0.01  2.487411       3.935389 
1 1 1 -19 17 6  o 96.385  1.8870 93.039  160.700 160.700 106.711  5.1065  80.654   5.1065  -1.99  0.70   -0.22 0.18   13.51727       3.773991 
1 1 1 -19 17 7  o 73.641  1.8688 70.267  20.800  20.800  62.041   3.8657  47.295   3.8657  0.66   0.25   -0.04 -0.04  10.01254       3.737653 
1 1 1 -19 17 8  o 117.512 1.9244 114.552 284.700 284.700 135.680  6.3950  141.550  6.3950  0.07   -0.28  0.13  0.08   -2.497627      3.848724 
1 1 1 -19 17 9  o 34.013  3.0821 25.799  8.8000  8.8000  12.551   2.9589  10.833   2.9589  0.25   0.04   -0.16 -0.05  2.525616       6.164108 
1 1 1 -19 17 10 o 112.645 1.8241 109.813 212.000 212.000 111.245  5.7746  144.461  5.7746  -2.20  -1.38  -0.15 -0.31  -14.74371      3.648294 
1 1 1 -19 17 11 o 147.841 2.1244 144.097 75.600  75.600  209.938  8.8767  229.553  8.8767  0.01   0.03   0.00  -0.00  -6.633682      4.248824 
1 1 1 -19 17 12 o 65.766  2.1040 62.911  225.400 225.400 42.808   3.9134  44.145   3.9134  -0.02  -0.02  0.00  -0.01  -1.015945      4.208009 
1 1 1 -19 17 13 o 112.803 1.8997 110.027 17.700  17.700  126.564  6.0610  129.046  6.0610  0.20   0.06   -0.33 -0.23  -1.099991      3.799468 
1 1 1 -19 17 14 o 100.397 2.0887 97.634  25.300  25.300  93.682   5.9178  109.288  5.9178  1.29   0.61   -0.26 -0.32  -7.772057      4.177355 
1 1 1 -19 17 15 o 55.256  2.5677 52.876  242.200 242.200 32.405   4.0088  29.207   4.0088  -0.12  -0.23  0.07  -0.10  2.893387       5.135377 
1 1 1 -19 17 16 o 115.619 2.0360 112.715 61.100  61.100  121.458  6.6336  148.040  6.6336  0.84   1.53   0.15  -0.24  -11.49561      4.072088 
1 1 1 -19 17 17 o 39.844  4.3719 29.532  0.0000  0.0000  16.083   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 17 18 o 35.827  5.2616 32.090  0.0000  0.0000  13.076   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 17 19 o 70.380  3.4922 65.505  0.0000  0.0000  49.967   4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 17 20 o 83.442  2.6920 81.179  216.100 216.100 60.323   6.2996  81.274   6.2996  -1.22  -0.89  -0.07 -0.21  -12.55420      5.383981 
1 1 1 -19 17 21 o 76.407  4.0287 73.460  0.0000  0.0000  59.130   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 17 22 o 48.928  5.9987 44.594  0.0000  0.0000  24.626   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 17 23 o 119.006 3.5891 115.993 0.0000  0.0000  143.172  8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 18 1  o 24.279  5.7763 15.961  0.0000  0.0000  6.2519   2.7680  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 18 2  o 45.238  3.4814 41.450  0.0000  0.0000  20.617   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 18 3  o 69.271  1.9058 66.163  43.600  43.600  58.605   3.6748  38.800   3.6748  0.94   0.89   -0.00 -0.09  14.29576       3.811657 
1 1 1 -19 18 4  o 98.426  1.7510 95.941  117.800 117.800 103.275  4.8679  91.392   4.8679  -0.12  0.22   0.01  0.02   6.036644       3.502064 
1 1 1 -19 18 5  o 26.628  3.9429 15.478  0.0000  0.0000  7.1586   2.0999  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 18 6  o 16.766  5.5858 5.6142  0.0000  0.0000  2.7203   2.1953  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 18 7  o 91.031  1.8729 88.019  239.200 239.200 80.415   4.8201  86.094   4.8201  -0.10  -0.16  0.02  -0.04  -3.119370      3.745825 
1 1 1 -19 18 8  o 27.218  4.2082 13.448  0.0000  0.0000  7.4927   2.2908  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 18 9  o 56.364  2.3480 49.964  72.300  72.300  28.253   3.7225  35.984   3.7225  0.32   0.99   0.25  -0.18  -6.858322      4.695968 
1 1 1 -19 18 10 o 96.626  1.9907 94.187  24.500  24.500  93.682   5.4405  94.064   5.4405  0.01   0.01   -0.05 -0.06  -0.1975632     3.981383 
1 1 1 -19 18 11 o 17.891  5.9958 2.9167  0.0000  0.0000  3.1021   2.5294  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 18 12 o 46.583  3.2784 43.030  0.0000  0.0000  21.858   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 18 13 o 53.293  3.0895 50.574  0.0000  0.0000  28.587   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 18 14 o 70.014  2.5341 67.479  137.000 137.000 41.424   4.9633  58.223   4.9633  -1.13  1.05   -0.02 0.24   -11.99681      5.068260 
1 1 1 -19 18 15 f 74.292  2.5720 68.325  39.200  39.200  60.037   5.3928  51.637   5.3928  0.30   0.24   -0.01 -0.06  5.652962       5.143986 
1 1 1 -19 18 16 o 49.923  3.7282 44.321  0.0000  0.0000  25.198   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 18 17 o 49.560  3.9481 45.877  0.0000  0.0000  24.864   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 18 18 o 71.199  3.2174 65.295  0.0000  0.0000  51.112   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 18 19 o 22.500  7.3664 10.366  0.0000  0.0000  5.1542   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 19 1  o 170.918 2.6178 166.628 93.000  93.000  307.439  12.647  282.813  12.647  -0.03  0.62   0.11  0.01   7.203934       5.235638 
1 1 1 -19 19 2  o 76.510  2.3888 73.546  195.900 195.900 53.928   5.1542  64.332   5.1542  -0.61  -0.17  -0.10 -0.06  -6.799042      4.777675 
1 1 1 -19 19 3  o 81.857  1.8998 74.856  104.900 104.900 72.063   4.3906  62.805   4.3906  -0.21  0.80   0.21  0.12   5.655296       3.799569 
1 1 1 -19 19 4  o 116.460 1.9270 113.520 291.500 291.500 135.059  6.3473  137.684  6.3473  0.02   -0.05  0.02  0.02   -1.126930      3.854022 
1 1 1 -19 19 5  o 35.526  4.2316 28.266  0.0000  0.0000  12.790   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 19 6  o 120.844 2.1101 117.687 13.200  13.200  140.213  7.2063  154.006  7.2063  1.02   0.24   -0.37 -0.19  -5.706650      4.220255 
1 1 1 -19 19 7  o 141.464 2.0398 137.959 72.500  72.500  197.864  8.1608  205.023  8.1608  0.10   0.31   0.16  -0.12  -2.530182      4.079663 
1 1 1 -19 19 8  o 138.654 2.0582 135.165 234.200 234.200 202.446  8.0654  184.835  8.0654  -0.43  -0.59  0.05  -0.15  6.350449       4.116421 
1 1 1 -19 19 9  o 29.506  5.7029 16.662  0.0000  0.0000  9.2107   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 19 10 o 117.911 2.0178 115.043 175.200 175.200 138.686  6.7291  141.168  6.7291  -0.19  0.02   -0.40 0.07   -1.052338      4.035532 
1 1 1 -19 19 11 o 19.900  6.8838 10.246  0.0000  0.0000  3.7702   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 19 12 o 56.675  3.0314 51.825  0.0000  0.0000  32.357   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 19 13 o 33.388  4.7884 13.936  0.0000  0.0000  11.358   3.1975  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 19 14 o 131.732 3.3330 128.398 0.0000  0.0000  175.195  8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 20 1  o 28.488  9.3178 23.778  0.0000  0.0000  8.5903   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 20 2  o 20.058  8.5383 11.563  0.0000  0.0000  0.6681   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -19 20 3  o 30.801  5.8665 25.607  0.0000  0.0000  10.070   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 0  1  o 271.360 5.5274 271.360 0.0000  0.0000  737.766  29.971  737.766  29.971  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  2  o 320.286 5.9648 320.286 0.0000  0.0000  1027.69  38.179  1027.69  38.179  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  3  o 513.450 9.2737 513.450 0.0000  0.0000  2643.82  95.162  2643.82  95.162  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  4  o 116.860 3.2933 39.306  0.0000  0.0000  136.920  7.6836  136.920  7.6836  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  5  o 71.587  3.9587 66.447  0.0000  0.0000  51.733   5.6314  51.733   5.6314  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  6  o 418.242 6.8905 418.242 0.0000  0.0000  1752.52  57.603  1752.52  57.603  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  7  o 492.776 7.9316 492.776 0.0000  0.0000  2433.64  78.124  2433.64  78.124  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  8  f 72.030  2.4244 63.029  0.0000  0.0000  52.067   3.4839  52.067   3.4839  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  9  o 541.536 7.8867 541.536 0.0000  0.0000  2939.18  85.378  2939.18  85.378  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  10 o 282.116 4.3075 282.115 0.0000  0.0000  796.849  24.292  796.849  24.292  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  11 o 298.557 4.5421 298.557 0.0000  0.0000  892.488  27.107  892.488  27.107  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  12 o 133.991 2.6201 125.803 0.0000  0.0000  179.777  7.0154  179.777  7.0154  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  13 o 84.395  2.2940 71.915  0.0000  0.0000  71.395   3.8657  71.395   3.8657  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  14 o 259.964 4.1972 259.964 0.0000  0.0000  676.775  21.810  676.775  21.810  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  15 o 464.187 7.5509 464.187 0.0000  0.0000  2161.04  70.059  2161.04  70.059  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  16 o 169.698 3.7021 169.698 0.0000  0.0000  288.540  12.551  288.540  12.551  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  17 o 190.949 3.5392 190.802 0.0000  0.0000  365.185  13.506  365.185  13.506  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  18 o 84.823  3.2455 83.358  0.0000  0.0000  72.302   5.4883  72.302   5.4883  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  19 o 14.611  8.1402 4.0474  0.0000  0.0000  2.9589   3.4839  2.9589   3.4839  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  20 o 126.262 3.0466 126.261 0.0000  0.0000  159.780  7.6836  159.780  7.6836  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  21 o 454.257 6.7376 454.257 0.0000  0.0000  2070.18  61.182  2070.18  61.182  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  22 o 78.669  3.4111 11.651  0.0000  0.0000  62.280   5.3451  62.280   5.3451  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  23 o 47.739  3.7958 13.867  0.0000  0.0000  23.242   3.5793  23.242   3.5793  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  24 o 22.714  9.7845 16.999  0.0000  0.0000  7.3972   4.5338  7.3972   4.5338  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  25 o 64.127  4.0520 60.135  0.0000  0.0000  41.663   5.1542  41.663   5.1542  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  26 o 64.430  4.3741 11.693  0.0000  0.0000  42.140   5.5837  42.140   5.5837  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  27 o 16.473  10.495 2.2638  0.0000  0.0000  1.1454   7.3972  1.1454   7.3972  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  28 o 170.479 4.1064 170.479 0.0000  0.0000  291.499  13.983  291.499  13.983  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  29 o 131.746 3.4647 130.708 0.0000  0.0000  174.097  9.1153  174.097  9.1153  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  30 o 222.029 4.6474 222.029 0.0000  0.0000  494.517  20.617  494.517  20.617  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  31 o 30.750  13.815 18.237  0.0000  0.0000  13.888   9.0199  13.888   9.0199  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  32 o 180.198 4.5884 180.198 0.0000  0.0000  326.051  16.513  326.051  16.513  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  33 o 159.976 4.6625 159.976 0.0000  0.0000  257.233  14.890  257.233  14.890  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  34 o 87.603  5.6596 86.525  0.0000  0.0000  78.029   9.8312  78.029   9.8312  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  35 o 43.038  12.236 41.261  0.0000  0.0000  22.812   9.1153  22.812   9.1153  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  36 o 98.137  6.2774 98.137  0.0000  0.0000  98.168   12.217  98.168   12.217  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  37 o 50.284  15.498 50.217  0.0000  0.0000  32.500   13.601  32.500   13.601  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  38 o 55.638  16.624 55.629  0.0000  0.0000  39.706   16.083  39.706   16.083  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 0  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 0  41 o 158.930 12.866 158.930 0.0000  0.0000  271.407  40.375  271.407  40.375  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -18 0  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 0  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 1  1  o 390.005 3.6819 380.802 168.700 168.700 1542.06  40.613  1503.74  40.613  -0.78  0.16   -0.66 0.27   4.913055       7.363889 
1 1 1 -18 1  2  o 98.515  1.6134 73.021  323.800 323.800 104.563  4.4861  89.864   4.4861  0.24   -0.18  -0.01 0.02   7.460266       3.226862 
1 1 1 -18 1  3  o 358.084 3.4673 349.414 349.500 349.500 1213.67  35.077  1355.46  35.077  4.03   -0.75  -1.03 0.40   -19.79816      6.934621 
1 1 1 -18 1  4  o 225.077 2.3999 215.443 159.800 159.800 524.106  15.272  489.888  15.272  -1.09  0.40   -0.34 0.29   7.601425       4.799842 
1 1 1 -18 1  5  o 393.212 3.3986 383.382 350.600 350.600 1555.19  37.797  1540.30  37.797  0.12   -0.02  -0.09 0.03   1.893341       6.797112 
1 1 1 -18 1  6  o 272.540 2.3483 264.845 350.200 350.200 709.275  18.087  777.807  18.087  2.22   -0.39  -0.58 0.21   -12.57278      4.696540 
1 1 1 -18 1  7  o 582.709 4.5693 567.574 331.700 331.700 3543.70  75.261  3263.28  75.261  3.41   -1.84  -0.49 0.75   24.06238       9.138618 
1 1 1 -18 1  8  o 516.201 4.0590 503.005 190.900 190.900 2778.50  59.226  2561.59  59.226  -2.49  -0.48  -0.32 -0.13  21.00986       8.117935 
1 1 1 -18 1  9  o 69.209  1.5617 48.028  126.700 126.700 45.624   3.0543  50.253   3.0543  -0.75  1.00   0.40  1.33   -3.344398      3.123356 
1 1 1 -18 1  10 o 181.580 1.6819 167.683 239.500 239.500 327.340  8.6381  332.303  8.6381  -0.04  -0.07  0.02  -0.03  -1.366699      3.363886 
1 1 1 -18 1  11 o 221.680 1.8194 213.001 197.300 197.300 481.488  11.406  501.819  11.406  -0.29  -0.09  -0.04 -0.03  -4.585541      3.638844 
1 1 1 -18 1  12 o 324.801 2.5144 317.191 43.800  43.800  1061.72  23.098  1049.79  23.098  0.41   0.39   -0.05 -1.31  1.836670       5.028704 
1 1 1 -18 1  13 o 356.480 2.8401 347.616 259.100 259.100 1257.43  28.634  1286.97  28.634  -0.17  -0.88  0.67  -0.27  -4.143463      5.680153 
1 1 1 -18 1  14 o 271.599 2.2566 264.686 265.700 265.700 707.796  17.324  769.265  17.324  -0.18  -2.38  0.56  -0.08  -11.31610      4.513198 
1 1 1 -18 1  15 o 227.192 2.0549 220.984 127.200 127.200 559.517  13.172  475.189  13.172  -2.78  3.67   0.19  0.70   18.55884       4.109845 
1 1 1 -18 1  16 f 141.257 1.5405 135.433 198.000 198.000 228.837  6.1087  172.379  6.1087  -6.76  -2.20  -1.01 -0.74  19.98396       3.080948 
1 1 1 -18 1  17 o 79.311  1.7545 71.199  18.000  18.000  49.919   3.8657  77.456   3.8657  5.45   1.77   -0.93 -0.68  -17.36003      3.509081 
1 1 1 -18 1  18 o 202.464 1.9455 195.632 93.000  93.000  381.650  11.120  439.825  11.120  -0.27  5.16   1.45  0.15   -14.36690      3.890903 
1 1 1 -18 1  19 f 38.490  2.6578 32.681  247.600 247.600 19.090   2.8157  11.120   2.8157  -0.74  -1.79  0.36  -0.36  10.35319       5.315505 
1 1 1 -18 1  20 o 208.464 1.8957 201.518 149.100 149.100 368.573  11.072  506.734  11.072  -15.41 9.24   -1.54 2.88   -33.13795      3.791399 
1 1 1 -18 1  21 o 166.017 1.6060 161.905 132.200 132.200 271.502  7.5404  280.093  7.5404  -0.19  0.21   0.01  0.13   -2.587173      3.211926 
1 1 1 -18 1  22 o 110.538 1.6333 106.386 188.700 188.700 122.221  5.1065  122.317  5.1065  -0.01  -0.00  -0.46 -0.15  -0.4317474E-01 3.266575 
1 1 1 -18 1  23 o 129.191 1.5582 122.652 259.900 259.900 153.481  5.6792  181.113  5.6792  -0.27  -1.52  0.21  -0.08  -10.69435      3.116411 
1 1 1 -18 1  24 o 231.060 2.0473 224.999 319.600 319.600 503.537  13.363  566.389  13.363  3.81   -3.25  -0.27 1.68   -13.60094      4.094687 
1 1 1 -18 1  25 o 151.072 1.6869 146.408 67.000  67.000  234.134  7.2063  222.776  7.2063  0.33   0.79   0.40  -0.42  3.759247       3.373785 
1 1 1 -18 1  26 o 106.475 1.8155 102.813 137.500 137.500 136.204  5.3928  92.823   5.3928  -5.47  5.00   -0.14 1.53   20.37148       3.630972 
1 1 1 -18 1  27 o 67.647  2.9037 62.120  22.100  22.100  50.444   5.5360  41.520   5.5360  0.83   0.34   -0.22 -0.22  6.596329       5.807417 
1 1 1 -18 1  28 o 198.314 2.0930 193.307 205.500 205.500 393.246  11.740  394.344  11.740  -0.01  -0.01  -0.02 -0.02  -0.2767334     4.186062 
1 1 1 -18 1  29 o 148.799 1.9164 145.073 267.600 267.600 223.730  8.0654  219.626  8.0654  -0.01  -0.19  0.22  -0.02  1.379135       3.832861 
1 1 1 -18 1  30 o 71.453  2.6218 62.021  292.600 292.600 52.449   5.2974  49.919   5.2974  0.10   -0.24  0.27  0.27   1.769966       5.243552 
1 1 1 -18 1  31 o 80.653  3.0905 75.416  46.600  46.600  51.590   6.9200  80.558   6.9200  2.19   2.31   0.03  -0.62  -17.95866      6.181017 
1 1 1 -18 1  32 o 154.922 2.6178 150.824 89.600  89.600  225.783  11.454  256.087  11.454  0.01   1.40   0.35  -0.01  -9.780624      5.235628 
1 1 1 -18 1  33 o 26.232  9.8057 19.301  0.0000  0.0000  5.3928   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 1  34 o 191.229 2.5179 186.381 148.600 148.600 346.047  13.601  388.474  13.601  -0.37  0.22   -0.01 0.02   -11.09319      5.035728 
1 1 1 -18 1  35 o 43.406  9.1876 36.601  0.0000  0.0000  20.044   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 1  36 o 60.888  6.7798 53.171  0.0000  0.0000  37.702   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 1  37 o 108.422 6.0964 101.837 0.0000  0.0000  119.406  13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 1  38 o 43.921  15.647 37.917  0.0000  0.0000  19.949   17.372  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 1  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 1  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 1  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 1  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 1  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 1  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 2  1  o 478.702 4.3791 465.699 188.000 188.000 2421.95  59.226  2172.26  59.226  -4.44  -0.62  -0.93 -0.27  26.08014       8.758156 
1 1 1 -18 2  2  o 370.550 3.5957 360.401 29.900  29.900  1311.08  37.654  1439.69  37.654  2.64   1.52   -0.41 -0.71  -17.35480      7.191340 
1 1 1 -18 2  3  o 78.484  1.8390 60.139  14.600  14.600  53.880   4.0565  69.868   4.0565  1.46   0.38   -0.32 -0.18  -10.18528      3.677962 
1 1 1 -18 2  4  o 166.380 1.7086 158.979 88.400  88.400  253.272  8.0176  301.569  8.0176  0.14   5.09   2.03  -0.12  -14.51402      3.417206 
1 1 1 -18 2  5  o 126.229 1.5393 113.572 203.200 203.200 149.854  5.4883  169.182  5.4883  -1.22  -0.52  -0.33 -0.35  -7.656029      3.078655 
1 1 1 -18 2  6  o 183.507 1.7944 173.839 173.000 173.000 321.565  9.3062  352.490  9.3062  -1.51  0.19   -0.53 0.13   -8.426147      3.588786 
1 1 1 -18 2  7  o 299.087 2.4414 291.220 216.000 216.000 835.219  20.617  956.963  20.617  -5.94  -4.31  -0.54 -1.67  -20.35257      4.882728 
1 1 1 -18 2  8  o 82.350  1.5963 78.276  62.700  62.700  80.367   3.6748  56.362   3.6748  3.78   7.32   1.85  -2.61  14.57503       3.192680 
1 1 1 -18 2  9  o 150.237 1.4272 116.072 208.300 208.300 216.715  6.0610  234.993  6.0610  -1.05  -0.57  -0.20 -0.31  -6.083160      2.854409 
1 1 1 -18 2  10 o 277.221 2.1871 269.828 269.900 269.900 730.608  17.133  808.207  17.133  -0.01  -2.77  0.48  -0.00  -13.99594      4.374279 
1 1 1 -18 2  11 o 121.848 1.6756 114.513 218.400 218.400 149.281  5.7746  147.754  5.7746  -0.10  -0.08  -0.10 -0.44  0.6266708      3.351158 
1 1 1 -18 2  12 o 72.564  1.5469 47.211  220.200 220.200 60.610   3.1498  45.290   3.1498  -2.68  -2.26  -0.18 -1.08  10.55579       3.093812 
1 1 1 -18 2  13 o 323.752 2.5913 315.742 184.200 184.200 1084.43  23.719  1014.47  23.719  -2.53  -0.19  -0.78 -0.12  10.80508       5.182597 
1 1 1 -18 2  14 o 290.758 2.4664 283.932 221.200 221.200 855.406  20.283  836.985  20.283  -0.60  -0.53  -0.12 -0.87  3.167816       4.932870 
1 1 1 -18 2  15 o 120.283 1.3607 114.636 16.600  16.600  143.984  4.6292  145.463  4.6292  0.09   0.03   -0.17 -0.11  -0.6149826     2.721403 
1 1 1 -18 2  16 o 251.365 2.2554 245.060 103.700 103.700 631.533  16.035  633.203  16.035  -0.01  0.02   0.07  0.03   -0.3322449     4.510843 
1 1 1 -18 2  17 o 174.905 1.8449 169.818 306.700 306.700 324.190  9.1153  288.540  9.1153  2.28   -3.06  0.44  1.46   10.19121       3.689834 
1 1 1 -18 2  18 o 110.102 1.6431 98.611  356.600 356.600 130.430  5.1065  112.486  5.1065  1.90   -0.11  -0.55 0.07   8.148941       3.286279 
1 1 1 -18 2  19 o 119.795 1.5625 112.996 331.300 331.300 165.889  5.2496  122.890  5.2496  5.92   -3.25  -0.76 1.19   17.94711       3.124899 
1 1 1 -18 2  20 o 299.755 2.4545 292.108 243.600 243.600 884.709  20.808  914.871  20.808  -0.31  -0.63  0.16  -0.21  -5.031067      4.908954 
1 1 1 -18 2  21 f 154.389 1.5978 148.988 262.400 262.400 224.446  6.9677  252.985  6.9677  -0.47  -3.57  1.60  -0.43  -9.242569      3.195530 
1 1 1 -18 2  22 o 78.841  1.7174 72.779  309.200 309.200 50.158   3.7702  75.547   3.7702  2.43   -2.98  0.13  0.63   -16.10157      3.434816 
1 1 1 -18 2  23 o 169.588 1.8306 165.061 286.700 286.700 254.322  8.7335  323.474  8.7335  2.54   -8.47  1.84  1.21   -20.38829      3.661288 
1 1 1 -18 2  24 o 172.997 1.8922 167.896 213.600 213.600 302.189  9.2585  296.987  9.2585  -0.17  -0.12  -0.09 -0.21  1.503479       3.784411 
1 1 1 -18 2  25 o 91.165  1.8143 81.779  57.100  57.100  81.035   4.6770  85.378   4.6770  0.19   0.29   0.10  -0.22  -2.381874      3.628523 
1 1 1 -18 2  26 o 180.673 1.8612 175.801 281.600 281.600 347.574  9.4971  306.579  9.4971  0.51   -2.45  0.53  0.23   11.34509       3.722420 
1 1 1 -18 2  27 o 123.064 1.9069 119.577 266.100 266.100 157.537  6.6336  145.797  6.6336  -0.13  -1.92  1.93  -0.26  4.769905       3.813728 
1 1 1 -18 2  28 o 134.336 1.8727 126.661 169.700 169.700 173.334  7.1109  188.128  7.1109  -0.47  0.09   -0.09 0.03   -5.506516      3.745332 
1 1 1 -18 2  29 o 21.856  8.0482 15.494  0.0000  0.0000  3.8179   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 2  30 o 118.696 2.3243 113.989 65.800  65.800  164.171  7.7313  119.883  7.7313  0.69   1.53   0.08  -0.10  18.65600       4.648663 
1 1 1 -18 2  31 o 94.012  2.2999 90.399  105.200 105.200 93.491   6.1087  83.756   6.1087  -0.12  0.43   0.10  0.06   5.177910       4.599853 
1 1 1 -18 2  32 o 78.436  3.5504 75.007  172.100 172.100 47.056   7.6836  78.649   7.6836  -0.56  0.08   -0.02 0.00   -20.13960      7.100702 
1 1 1 -18 2  33 o 179.072 2.9587 174.512 247.800 247.800 320.133  14.985  323.999  14.985  -0.04  -0.09  0.11  -0.11  -1.079361      5.917394 
1 1 1 -18 2  34 o 90.442  3.2093 86.436  171.600 171.600 80.749   8.2085  83.803   8.2085  -0.03  0.00   -0.01 0.00   -1.688560      6.418529 
1 1 1 -18 2  35 o 97.878  3.7423 90.864  242.500 242.500 93.539   10.356  99.886   10.356  -0.09  -0.17  0.05  -0.07  -3.242447      7.484699 
1 1 1 -18 2  36 o 172.595 7.9911 168.223 0.0000  0.0000  305.100  27.585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 2  37 o 56.590  10.335 51.903  0.0000  0.0000  34.409   11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 2  38 o 73.137  8.7439 70.043  0.0000  0.0000  55.503   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 2  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 2  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 2  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 2  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 2  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 2  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 3  1  o 100.714 1.9220 88.022  181.300 181.300 122.842  5.3928  82.133   5.3928  -4.92  -0.12  -1.02 -0.05  20.21004       3.843979 
1 1 1 -18 3  2  o 212.007 2.2392 202.102 318.100 318.100 476.286  13.410  423.838  13.410  1.34   -1.20  -0.04 0.39   12.36957       4.478499 
1 1 1 -18 3  3  o 191.077 1.9271 180.787 243.600 243.600 345.809  10.404  385.181  10.404  -0.63  -1.27  0.20  -0.26  -10.30278      3.854297 
1 1 1 -18 3  4  o 85.482  1.4431 77.895  38.800  38.800  77.838   3.4839  68.484   3.4839  2.74   2.20   -0.85 -3.83  5.471283       2.886280 
1 1 1 -18 3  5  o 308.634 2.7713 296.917 204.900 204.900 860.036  24.101  1051.31  24.101  -13.68 -6.35  -2.32 -2.75  -30.98785      5.542583 
1 1 1 -18 3  6  o 164.345 1.7120 156.699 70.200  70.200  317.413  7.8745  226.737  7.8745  5.28   14.68  2.57  -2.13  27.58704       3.424090 
1 1 1 -18 3  7  o 65.501  1.5489 46.964  344.900 344.900 46.197   2.8634  39.754   2.8634  1.38   -0.37  -0.72 0.42   4.918045       3.097727 
1 1 1 -18 3  8  o 431.371 3.4124 419.815 338.400 338.400 1798.96  41.615  1928.53  41.615  2.92   -1.15  -0.61 0.57   -15.01852      6.824732 
1 1 1 -18 3  9  o 65.527  1.7524 41.994  225.800 225.800 44.956   3.2452  40.995   3.2452  -1.53  -1.57  0.15  -5.51  3.022484       3.504746 
1 1 1 -18 3  10 o 250.929 1.9504 244.737 31.200  31.200  616.261  13.840  643.750  13.840  1.74   1.05   -0.72 -1.38  -5.477463      3.900745 
1 1 1 -18 3  11 o 91.572  1.1795 87.077  42.600  42.600  67.482   3.0066  102.034  3.0066  11.18  10.28  -0.48 -5.68  -18.86623      2.358998 
1 1 1 -18 3  12 o 117.410 1.3798 100.437 317.900 317.900 140.213  4.5815  135.584  4.5815  0.36   -0.32  -0.06 0.56   1.971382       2.759522 
1 1 1 -18 3  13 o 164.378 1.6631 151.460 174.300 174.300 265.632  7.7313  275.034  7.7313  -0.36  0.04   -0.16 0.03   -2.859772      3.326162 
1 1 1 -18 3  14 o 183.502 1.7384 172.648 179.100 179.100 327.292  9.0199  346.620  9.0199  -1.44  0.02   -0.79 0.02   -5.266495      3.476780 
1 1 1 -18 3  15 o 544.326 4.2021 530.349 38.800  38.800  3073.57  64.666  2870.79  64.666  2.81   2.26   -0.20 -0.92  18.62665       8.404144 
1 1 1 -18 3  16 o 112.872 1.4351 107.394 203.500 203.500 128.235  4.5815  126.660  4.5815  -0.02  -0.01  -0.01 -0.01  0.6976547      2.870220 
1 1 1 -18 3  17 o 31.340  3.3521 26.899  251.400 251.400 4.9156   2.6248  16.751   2.6248  -1.24  -3.70  0.62  -0.47  -19.13517      6.704268 
1 1 1 -18 3  18 o 281.847 2.3528 274.694 15.100  15.100  791.408  18.756  799.283  18.756  0.05   0.01   -0.01 -0.01  -1.396942      4.705507 
1 1 1 -18 3  19 o 332.793 2.7032 324.357 287.200 287.200 1077.80  25.437  1141.23  25.437  0.59   -1.90  0.53  0.37   -9.529236      5.406415 
1 1 1 -18 3  20 o 326.804 2.6435 318.569 0.8000  0.8000  1070.79  24.435  1068.64  24.435  0.03   0.00   -0.16 -0.00  0.3285828      5.286951 
1 1 1 -18 3  21 o 151.166 1.6414 145.852 168.500 168.500 235.757  7.0154  221.678  7.0154  -0.65  0.13   -0.21 0.09   4.656662       3.282769 
1 1 1 -18 3  22 o 68.058  1.9367 61.341  259.700 259.700 49.347   3.7225  43.477   3.7225  -0.07  -0.39  0.10  -0.04  4.312553       3.873402 
1 1 1 -18 3  23 o 120.443 1.7162 116.752 248.800 248.800 172.666  5.7746  120.074  5.7746  -2.24  -5.79  0.68  -0.62  21.83274       3.432307 
1 1 1 -18 3  24 o 121.936 1.6467 117.609 206.600 206.600 149.424  5.6792  148.183  5.6792  -0.14  -0.07  -0.61 -0.82  0.5087967      3.293368 
1 1 1 -18 3  25 o 100.277 1.6889 92.187  107.300 107.300 90.867   4.7724  110.911  4.7724  -0.87  2.79   0.79  0.54   -9.994354      3.377840 
1 1 1 -18 3  26 o 91.861  1.8735 86.333  336.300 336.300 84.281   4.8679  84.663   4.8679  0.02   -0.01  -0.13 0.14   -0.2078094     3.747066 
1 1 1 -18 3  27 o 46.405  3.6783 35.957  353.600 353.600 23.051   4.8201  20.235   4.8201  0.31   -0.03  -0.23 0.05   3.033821       7.356499 
1 1 1 -18 3  28 o 98.869  2.3069 95.307  56.000  56.000  103.704  6.4428  92.298   6.4428  0.69   1.02   0.23  -0.57  5.768280       4.613723 
1 1 1 -18 3  29 o 112.951 2.0949 101.201 89.200  89.200  136.443  6.6814  119.358  6.6814  0.01   0.78   0.16  -0.00  7.563126       4.189784 
1 1 1 -18 3  30 o 108.278 2.0684 101.870 223.800 223.800 103.609  6.2996  132.100  6.2996  -1.30  -1.24  -0.01 -0.27  -13.15652      4.136771 
1 1 1 -18 3  31 o 119.126 2.2707 113.260 329.500 329.500 132.100  7.6359  152.669  7.6359  1.04   -0.61  -0.15 0.27   -8.633354      4.541428 
1 1 1 -18 3  32 o 31.321  9.8922 5.4935  0.0000  0.0000  9.9266   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 3  33 o 24.825  9.1682 13.605  0.0000  0.0000  5.0110   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 3  34 o 90.728  4.1125 87.178  262.800 262.800 86.476   10.547  79.842   10.547  -0.01  -0.11  0.03  -0.01  3.655777       8.225024 
1 1 1 -18 3  35 o 51.495  7.6458 46.636  0.0000  0.0000  27.060   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 3  36 o 35.152  10.635 9.5954  0.0000  0.0000  13.076   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 3  37 o 32.258  13.522 19.349  0.0000  0.0000  3.7225   14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 3  38 o 80.195  9.7894 77.267  0.0000  0.0000  67.386   15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 3  39 o 39.811  15.330 25.753  0.0000  0.0000  14.508   17.276  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 3  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 3  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 3  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 3  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 4  1  o 359.386 4.0485 350.193 69.800  69.800  1334.03  41.138  1254.24  41.138  0.95   2.58   1.12  -0.95  11.10153       8.097007 
1 1 1 -18 4  2  o 444.865 4.1732 432.983 55.600  55.600  2094.51  52.449  1873.98  52.449  2.45   3.59   0.28  -0.71  24.78650       8.346370 
1 1 1 -18 4  3  o 310.314 2.8111 304.341 231.500 231.500 961.258  24.673  966.269  24.673  -0.19  -0.24  0.49  -2.15  -0.8074036     5.622294 
1 1 1 -18 4  4  o 349.671 3.1420 341.338 97.700  97.700  1196.11  31.068  1252.23  31.068  -0.18  1.35   0.48  0.13   -8.025146      6.283902 
1 1 1 -18 4  5  o 173.948 1.7461 164.322 346.600 346.600 306.293  8.5903  299.087  8.5903  0.13   -0.03  -0.04 0.02   2.071411       3.492201 
1 1 1 -18 4  6  o 142.684 1.6834 137.550 225.900 225.900 248.786  6.6814  163.025  6.6814  -11.18 -11.54 0.09  -2.95  30.05256       3.366781 
1 1 1 -18 4  7  o 232.221 2.1580 227.175 51.700  51.700  538.232  14.174  540.857  14.174  0.14   0.17   0.43  -1.81  -0.5651550     4.315978 
1 1 1 -18 4  8  o 233.237 2.1899 226.342 15.300  15.300  501.914  14.413  588.390  14.413  6.18   1.70   -1.27 -0.75  -18.53827      4.379879 
1 1 1 -18 4  9  o 453.756 3.5894 442.642 249.600 249.600 2118.61  46.054  2006.65  46.054  -0.94  -2.54  0.74  -0.64  12.33707       7.178734 
1 1 1 -18 4  10 o 309.741 2.5007 301.850 19.600  19.600  978.630  21.905  941.978  21.905  0.31   0.11   -0.03 -0.03  5.916595       5.001458 
1 1 1 -18 4  11 o 281.206 2.3101 271.770 352.100 352.100 791.599  18.374  791.170  18.374  0.01   -0.00  -0.24 0.07   0.7638550E-01  4.620185 
1 1 1 -18 4  12 o 278.622 2.3436 271.373 200.600 200.600 775.373  18.469  778.523  18.469  -0.15  -0.06  -0.82 -0.72  -0.5652466     4.687249 
1 1 1 -18 4  13 o 311.988 2.6074 303.343 76.200  76.200  1052.36  22.955  899.408  22.955  2.08   8.47   1.61  -0.84  24.51309       5.214776 
1 1 1 -18 4  14 o 292.315 2.3900 284.503 62.300  62.300  870.105  19.758  840.564  19.758  0.58   1.11   0.46  -0.67  5.052979       4.779926 
1 1 1 -18 4  15 o 243.072 2.1936 237.695 105.400 105.400 595.835  15.081  586.863  15.081  -0.16  0.57   1.07  0.64   1.845581       4.387170 
1 1 1 -18 4  16 o 268.397 2.2004 261.661 280.300 280.300 712.664  16.703  729.510  16.703  0.08   -0.46  0.26  0.10   -3.138367      4.400844 
1 1 1 -18 4  17 o 84.752  1.6127 76.031  79.800  79.800  70.966   3.8657  72.779   3.8657  0.06   0.33   0.93  -0.34  -1.069893      3.225409 
1 1 1 -18 4  18 o 167.401 1.5734 163.139 79.100  79.100  269.116  7.4450  291.880  7.4450  0.14   0.71   0.10  -0.04  -6.799362      3.146720 
1 1 1 -18 4  19 o 183.522 1.7795 176.971 95.800  95.800  289.590  9.1630  388.092  9.1630  -1.26  12.42  2.44  0.50   -26.83670      3.558946 
1 1 1 -18 4  20 o 278.449 2.4304 271.435 54.800  54.800  757.763  19.137  795.370  19.137  0.50   0.70   0.08  -0.22  -6.752838      4.860895 
1 1 1 -18 4  21 o 110.931 1.5845 98.766  204.800 204.800 131.384  4.9633  115.158  4.9633  -0.22  -0.10  -0.01 -0.01  7.313652       3.168926 
1 1 1 -18 4  22 o 72.515  1.9433 65.448  10.400  10.400  46.101   3.9611  59.607   3.9611  1.66   0.30   -0.37 -0.14  -9.312477      3.886507 
1 1 1 -18 4  23 o 101.595 1.5663 97.954  101.000 101.000 113.154  4.4861  93.873   4.4861  -0.57  2.94   0.99  0.40   9.488899       3.132553 
1 1 1 -18 4  24 o 137.061 1.5765 131.089 31.800  31.800  181.256  6.1087  194.857  6.1087  0.29   0.18   -0.02 -0.05  -4.961807      3.153064 
1 1 1 -18 4  25 o 85.079  1.8844 75.565  240.600 240.600 70.775   4.5338  74.163   4.5338  -0.11  -0.20  0.08  -0.14  -1.991333      3.768891 
1 1 1 -18 4  26 o 84.783  2.2325 72.198  186.500 186.500 67.386   5.3451  76.740   5.3451  -0.68  -0.08  -0.20 -0.05  -5.516365      4.464978 
1 1 1 -18 4  27 o 83.537  2.1682 79.284  321.700 321.700 76.502   5.1065  63.568   5.1065  0.48   -0.38  -0.02 0.08   7.740974       4.336348 
1 1 1 -18 4  28 o 116.089 2.2155 111.756 48.300  48.300  146.895  7.2541  123.558  7.2541  1.19   1.34   0.05  -0.42  10.05142       4.430965 
1 1 1 -18 4  29 o 122.854 2.1018 117.926 138.000 138.000 154.769  7.3018  147.611  7.3018  -0.10  0.09   -0.00 0.03   2.913475       4.203557 
1 1 1 -18 4  30 o 166.373 2.3630 162.135 234.500 234.500 276.704  11.120  278.040  11.120  -0.01  -0.02  0.02  -0.06  -0.4015961     4.726022 
1 1 1 -18 4  31 o 135.411 2.6298 130.710 314.100 314.100 179.204  10.070  188.653  10.070  0.13   -0.13  0.00  0.05   -3.489136      5.259680 
1 1 1 -18 4  32 o 30.280  8.9324 22.186  0.0000  0.0000  9.4971   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 4  33 o 67.850  3.9672 63.868  261.600 261.600 56.410   7.4927  37.416   7.4927  -0.06  -0.38  0.02  -0.01  13.99710       7.934384 
1 1 1 -18 4  34 o 48.027  7.9495 42.007  0.0000  0.0000  23.528   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 4  35 f 62.678  6.5101 54.820  0.0000  0.0000  39.897   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 4  36 o 134.351 5.4704 130.948 0.0000  0.0000  182.783  14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 4  37 o 48.256  9.3327 43.673  0.0000  0.0000  24.960   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 4  38 o 37.892  13.251 29.633  0.0000  0.0000  14.556   12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 4  39 o 45.506  13.713 41.320  0.0000  0.0000  23.623   13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 4  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 4  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 4  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 4  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 5  1  f 147.051 2.3982 139.777 317.400 317.400 214.902  9.9743  217.860  9.9743  0.13   -0.12  -0.03 0.39   -1.006088      4.796335 
1 1 1 -18 5  2  o 151.875 2.0125 146.658 79.900  79.900  220.199  8.6381  241.579  8.6381  0.39   2.17   1.07  -0.39  -7.038803      4.024987 
1 1 1 -18 5  3  o 231.084 2.2692 225.674 235.900 235.900 578.845  14.794  491.558  14.794  -3.91  -5.76  0.64  -1.60  18.88646       4.538392 
1 1 1 -18 5  4  o 205.686 2.0098 198.077 84.000  84.000  422.978  11.692  423.551  11.692  0.01   0.05   1.44  -0.31  -0.1392059     4.019610 
1 1 1 -18 5  5  o 485.636 4.1963 473.107 277.900 277.900 2462.42  57.603  2266.37  57.603  0.37   -2.68  0.43  0.12   20.18491       8.392678 
1 1 1 -18 5  6  o 326.246 3.0101 317.986 212.600 212.600 1070.55  27.775  1060.62  27.775  -0.01  -0.01  -0.00 -0.00  1.521362       6.020099 
1 1 1 -18 5  7  o 410.939 3.6708 400.528 288.500 288.500 1701.94  42.665  1681.61  42.665  0.03   -0.08  0.02  0.01   2.473663       7.341568 
1 1 1 -18 5  8  o 278.742 2.6281 272.111 266.000 266.000 753.420  20.712  802.433  20.712  -0.11  -1.59  0.47  -0.07  -8.791779      5.256204 
1 1 1 -18 5  9  o 248.025 2.2658 242.334 340.200 340.200 601.753  15.892  629.672  15.892  1.30   -0.47  -0.59 0.49   -5.628174      4.531629 
1 1 1 -18 5  10 o 436.699 3.7028 425.270 54.300  54.300  2029.75  45.672  1795.81  45.672  2.95   4.10   0.24  -0.71  26.78546       7.405684 
1 1 1 -18 5  11 o 226.234 2.0958 218.116 314.100 314.100 507.498  13.410  516.852  13.410  0.40   -0.41  0.03  0.90   -2.067307      4.191647 
1 1 1 -18 5  12 o 191.303 1.8982 185.516 210.900 210.900 347.431  10.261  385.420  10.261  -3.31  -1.98  -0.79 -1.47  -9.928848      3.796450 
1 1 1 -18 5  13 o 108.519 1.4150 100.114 46.600  46.600  118.976  4.3429  116.638  4.3429  0.18   0.18   0.03  -0.53  1.077454       2.829917 
1 1 1 -18 5  14 o 245.690 2.1019 239.393 277.400 277.400 618.170  14.604  590.252  14.604  0.10   -0.75  0.20  0.05   5.681686       4.203821 
1 1 1 -18 5  15 o 201.079 1.8048 196.333 333.000 333.000 417.395  10.261  392.006  10.261  1.57   -0.80  -0.50 0.68   6.313248       3.609574 
1 1 1 -18 5  16 o 109.585 1.4998 105.119 227.500 227.500 159.923  4.4861  86.047   4.4861  -14.69 -16.03 0.35  -4.03  33.70753       2.999654 
1 1 1 -18 5  17 o 265.633 2.1924 258.694 114.900 114.900 682.597  16.465  730.513  16.465  -0.61  1.32   0.21  0.24   -9.019043      4.384782 
1 1 1 -18 5  18 o 250.078 2.1321 244.484 215.500 215.500 629.672  15.081  622.417  15.081  -0.36  -0.26  -0.40 -1.16  1.450378       4.264217 
1 1 1 -18 5  19 o 175.882 1.7669 171.253 115.800 115.800 325.431  8.7812  294.124  8.7812  -0.53  1.10   0.13  0.17   8.900024       3.533760 
1 1 1 -18 5  20 o 300.346 2.4663 292.664 253.300 253.300 898.501  20.951  908.571  20.951  -0.07  -0.23  0.24  -0.16  -1.676361      4.932538 
1 1 1 -18 5  21 o 141.443 1.6197 136.692 296.800 296.800 176.245  6.4428  225.687  6.4428  1.83   -3.62  0.35  0.47   -17.47772      3.239383 
1 1 1 -18 5  22 o 173.226 1.9000 168.644 242.400 242.400 291.594  9.3062  309.300  9.3062  -0.46  -0.87  0.25  -0.36  -5.110565      3.800028 
1 1 1 -18 5  23 o 157.634 1.8200 153.660 64.900  64.900  243.202  8.1131  254.322  8.1131  0.12   0.25   0.05  -0.06  -3.527069      3.640008 
1 1 1 -18 5  24 o 217.639 2.1562 212.126 287.500 287.500 458.056  13.267  490.842  13.267  0.02   -0.08  0.00  0.00   -7.532318      4.312477 
1 1 1 -18 5  25 o 216.773 2.1714 211.097 127.800 127.800 426.558  13.267  516.709  13.267  -2.69  3.46   0.14  0.56   -20.79385      4.342717 
1 1 1 -18 5  26 o 190.768 2.1670 185.983 210.800 210.800 360.937  11.692  367.953  11.692  -0.17  -0.10  -0.07 -0.13  -1.838730      4.334093 
1 1 1 -18 5  27 o 261.360 2.4856 254.818 352.000 352.000 689.708  18.374  679.209  18.374  0.28   -0.04  -0.28 0.08   2.008606       4.971120 
1 1 1 -18 5  28 o 128.833 2.0080 125.315 33.000  33.000  178.870  7.3018  154.006  7.3018  1.41   0.92   -0.18 -0.40  9.649803       4.016076 
1 1 1 -18 5  29 o 101.931 2.4666 95.906  163.600 163.600 105.566  7.1109  102.702  7.1109  -0.10  0.03   -0.07 0.05   1.404594       4.933234 
1 1 1 -18 5  30 o 37.359  7.4817 23.354  0.0000  0.0000  14.604   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 5  31 o 136.370 2.9094 133.254 193.000 193.000 194.237  11.215  179.299  11.215  -0.98  -0.23  -0.56 -0.28  5.476868       5.818798 
1 1 1 -18 5  32 o 91.777  3.0316 86.949  42.700  42.700  70.488   7.7790  100.077  7.7790  1.92   1.77   -0.04 -0.51  -16.12002      6.063274 
1 1 1 -18 5  33 o 119.037 2.7228 115.316 10.500  10.500  137.445  9.1630  147.277  9.1630  0.22   0.04   -0.05 -0.02  -4.129463      5.445514 
1 1 1 -18 5  34 o 139.770 2.8491 136.209 202.900 202.900 198.723  11.263  194.237  11.263  -0.13  -0.05  -0.10 -0.10  1.604813       5.698276 
1 1 1 -18 5  35 o 22.000  9.8811 15.307  0.0000  0.0000  -3.6748  9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 5  36 o 116.412 5.9034 113.464 0.0000  0.0000  137.589  13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 5  37 o 32.116  12.184 26.524  0.0000  0.0000  8.6381   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 5  38 o 38.736  14.513 33.784  0.0000  0.0000  14.317   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 5  39 o 27.909  12.197 18.579  0.0000  0.0000  -0.3818  12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 5  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 5  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 5  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 6  1  o 128.487 2.0885 114.984 271.300 271.300 169.564  7.5881  160.878  7.5881  0.02   -0.76  0.60  0.03   3.380013       4.177073 
1 1 1 -18 6  2  o 317.396 3.4031 308.972 265.500 265.500 1034.18  30.543  984.261  30.543  -0.10  -1.21  0.45  -0.07  7.863892       6.806142 
1 1 1 -18 6  3  o 622.972 5.4673 607.145 155.800 155.800 3791.01  96.307  4005.77  96.307  -1.30  0.58   -0.17 0.19   -17.23657      10.93453 
1 1 1 -18 6  4  o 78.773  1.3937 57.602  269.700 269.700 65.382   3.1021  58.844   3.1021  -0.01  -0.97  0.52  -0.01  4.150009       2.787463 
1 1 1 -18 6  5  o 50.136  1.7529 28.731  46.800  46.800  26.821   2.4817  23.528   2.4817  0.43   0.46   0.02  -0.39  3.284035       3.505709 
1 1 1 -18 6  6  o 234.350 2.4874 228.397 130.400 130.400 583.475  16.465  516.947  16.465  -2.60  3.06   0.18  1.08   14.19400       4.974781 
1 1 1 -18 6  7  o 148.381 1.7293 138.444 308.900 308.900 212.324  7.2541  228.360  7.2541  0.73   -0.90  0.10  0.47   -5.403412      3.458625 
1 1 1 -18 6  8  o 289.691 2.6686 281.835 292.100 292.100 772.510  21.810  910.575  21.810  3.25   -8.00  1.38  1.34   -23.82980      5.337105 
1 1 1 -18 6  9  o 259.673 2.8084 253.017 101.100 101.100 651.625  20.617  699.062  20.617  -0.13  0.67   0.08  0.03   -9.134140      5.616703 
1 1 1 -18 6  10 o 158.793 1.8233 153.753 5.9000  5.9000  276.991  8.1608  228.742  8.1608  3.65   0.38   -0.62 -0.13  15.19241       3.646513 
1 1 1 -18 6  11 f 396.817 3.3661 386.525 320.800 320.800 1651.16  37.750  1505.93  37.750  2.56   -2.09  -0.12 0.60   18.29865       6.732174 
1 1 1 -18 6  12 o 352.432 3.1270 343.147 313.000 313.000 1331.17  31.116  1160.46  31.116  5.16   -5.54  0.12  1.69   24.21872       6.254088 
1 1 1 -18 6  13 o 213.294 2.1684 207.859 106.900 106.900 470.082  13.076  440.923  13.076  -0.13  0.42   0.04  0.03   6.835510       4.336722 
1 1 1 -18 6  14 o 198.297 1.6940 193.289 80.900  80.900  380.122  9.4971  407.039  9.4971  0.26   1.63   0.58  -0.19  -6.786880      3.388052 
1 1 1 -18 6  15 o 132.256 1.6034 125.035 152.300 152.300 196.719  5.9655  154.578  5.9655  -6.39  3.35   -1.17 1.70   15.93137       3.206875 
1 1 1 -18 6  16 o 173.751 1.8845 168.503 158.200 158.200 310.445  9.2585  293.933  9.2585  -1.00  0.40   -0.41 0.39   4.751785       3.768941 
1 1 1 -18 6  17 o 213.474 1.9365 208.334 193.900 193.900 460.299  11.692  451.947  11.692  -0.41  -0.10  -0.50 -0.27  1.956146       3.873086 
1 1 1 -18 6  18 o 205.189 1.8831 200.116 271.400 271.400 421.356  10.929  421.451  10.929  0.00   -0.00  0.30  0.02   -0.2325439E-01 3.766200 
1 1 1 -18 6  19 o 185.857 1.9519 181.253 295.300 295.300 347.097  10.261  344.472  10.261  0.06   -0.13  0.33  0.40   0.7061310      3.903764 
1 1 1 -18 6  20 o 125.881 1.6221 120.030 36.100  36.100  161.641  5.7746  155.533  5.7746  0.27   0.20   -0.06 -0.20  2.426392       3.244216 
1 1 1 -18 6  21 f 166.611 1.7730 162.614 359.800 359.800 286.965  8.3517  268.878  8.3517  0.97   -0.00  -0.37 0.00   5.428040       3.545922 
1 1 1 -18 6  22 o 185.926 2.1606 181.238 146.700 146.700 336.121  11.358  356.356  11.358  -0.25  0.17   -0.02 0.04   -5.441681      4.321143 
1 1 1 -18 6  23 o 99.475  1.7380 93.977  41.300  41.300  110.195  4.8679  88.480   4.8679  1.86   1.64   -0.07 -0.58  10.91449       3.475913 
1 1 1 -18 6  24 o 90.817  1.9700 85.558  126.200 126.200 80.320   5.0588  84.853   5.0588  -0.15  0.20   0.04  0.11   -2.496117      3.939903 
1 1 1 -18 6  25 o 170.235 1.8354 165.797 194.200 194.200 275.463  8.8290  305.100  8.8290  -1.18  -0.30  -0.20 -0.11  -8.704620      3.670886 
1 1 1 -18 6  26 o 67.841  2.3147 59.521  319.400 319.400 48.154   4.4383  44.097   4.4383  0.03   -0.02  -0.00 0.00   2.989769       4.629479 
1 1 1 -18 6  27 o 76.673  2.3368 72.100  40.900  40.900  54.930   5.0588  62.996   5.0588  0.32   0.28   -0.01 -0.10  -5.259621      4.673639 
1 1 1 -18 6  28 o 108.887 2.3311 100.658 162.800 162.800 129.428  7.1586  108.620  7.1586  -1.33  0.41   -0.28 0.19   9.554726       4.662216 
1 1 1 -18 6  29 o 183.475 2.2718 179.200 5.9000  5.9000  302.618  11.740  373.918  11.740  4.20   0.44   -0.72 -0.15  -19.43034      4.543674 
1 1 1 -18 6  30 o 165.673 2.5363 161.616 16.000  16.000  269.927  11.883  280.665  11.883  0.44   0.13   -0.28 -0.18  -3.240707      5.072632 
1 1 1 -18 6  31 o 74.064  3.3527 69.210  348.400 348.400 52.210   7.0154  58.223   7.0154  0.26   -0.05  -0.08 0.04   -4.059479      6.705361 
1 1 1 -18 6  32 o 263.438 2.8834 256.686 298.600 298.600 719.918  21.476  675.057  21.476  0.48   -0.89  0.14  0.22   8.514465       5.766701 
1 1 1 -18 6  33 o 48.188  7.1307 42.674  0.0000  0.0000  23.623   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 6  34 o 104.944 3.7244 100.853 358.600 358.600 131.384  10.929  92.871   10.929  2.14   -0.05  -0.33 0.02   18.34942       7.448773 
1 1 1 -18 6  35 o 120.413 2.9710 117.440 14.900  14.900  148.661  10.118  143.554  10.118  0.30   0.08   -0.30 -0.17  2.120392       5.942038 
1 1 1 -18 6  36 o 83.477  5.5170 79.464  0.0000  0.0000  70.727   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 6  37 o 51.990  10.373 46.943  0.0000  0.0000  29.398   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 6  38 o 23.445  11.188 16.422  0.0000  0.0000  -16.0830 14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 6  39 o 62.977  14.723 52.220  0.0000  0.0000  46.960   18.231  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 6  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 6  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 6  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 7  1  o 306.138 3.3952 298.416 241.300 241.300 946.893  29.398  930.906  29.398  -0.07  -0.13  0.03  -0.05  2.611176       6.790447 
1 1 1 -18 7  2  o 326.793 3.5532 318.501 257.600 257.600 1097.80  32.834  1042.63  32.834  -0.13  -0.58  0.09  -0.04  8.441010       7.106361 
1 1 1 -18 7  3  o 281.727 2.9354 274.676 13.400  13.400  775.230  23.385  814.555  23.385  0.96   0.23   -0.29 -0.14  -6.979187      5.870707 
1 1 1 -18 7  4  o 108.907 1.3981 98.875  169.000 169.000 128.903  4.2952  108.811  4.2952  -0.91  0.18   -0.09 0.04   9.224304       2.796259 
1 1 1 -18 7  5  o 205.491 1.9576 199.298 252.600 252.600 394.583  11.358  451.422  11.358  -0.64  -2.06  0.23  -0.16  -13.83012      3.915116 
1 1 1 -18 7  6  o 305.889 3.1497 298.177 65.700  65.700  939.687  27.250  934.724  27.250  0.02   0.04   0.04  -0.04  0.8112793      6.299350 
1 1 1 -18 7  7  o 125.504 1.4794 116.952 202.300 202.300 152.765  5.2496  162.453  5.2496  -0.81  -0.33  -0.36 -0.35  -3.859627      2.958767 
1 1 1 -18 7  8  o 141.347 1.6629 135.935 147.500 147.500 184.931  6.6336  215.426  6.6336  -2.58  1.64   -0.35 0.75   -10.78751      3.325821 
1 1 1 -18 7  9  o 377.398 3.6617 367.848 70.300  70.300  1416.79  39.086  1439.02  39.086  0.06   0.16   0.06  -0.05  -2.946411      7.323466 
1 1 1 -18 7  10 o 205.982 2.4165 200.928 328.100 328.100 427.178  14.079  422.406  14.079  0.26   -0.16  -0.40 0.82   1.158447       4.833038 
1 1 1 -18 7  11 o 173.444 2.0140 166.768 351.900 351.900 295.794  9.8789  306.436  9.8789  0.76   -0.11  -0.69 0.20   -3.067978      4.027960 
1 1 1 -18 7  12 o 283.018 2.3551 275.906 259.500 259.500 791.981  18.851  812.025  18.851  -0.06  -0.31  0.09  -0.04  -3.541168      4.710110 
1 1 1 -18 7  13 o 214.423 1.9946 208.587 136.400 136.400 493.419  12.074  428.085  12.074  -2.74  2.61   -0.03 0.71   15.23492       3.989277 
1 1 1 -18 7  14 o 97.832  1.6378 92.810  162.900 162.900 119.644  4.4383  74.545   4.4383  -8.97  2.75   -1.40 0.95   23.04929       3.275558 
1 1 1 -18 7  15 o 225.087 2.0469 219.302 322.500 322.500 519.238  13.029  495.185  13.029  0.40   -0.31  -0.03 0.11   5.343033       4.093793 
1 1 1 -18 7  16 o 140.322 1.5465 134.378 201.000 201.000 234.803  6.0610  162.548  6.0610  -9.94  -3.81  -1.37 -1.23  25.74579       3.093069 
1 1 1 -18 7  17 o 95.842  1.6086 92.547  143.100 143.100 65.191   4.1997  123.224  4.1997  -9.96  7.47   -0.52 1.77   -30.27502      3.217141 
1 1 1 -18 7  18 o 179.772 1.6519 175.338 132.400 132.400 320.467  8.3994  326.385  8.3994  -0.13  0.14   0.01  0.15   -1.645920      3.303894 
1 1 1 -18 7  19 o 84.591  1.7552 76.906  179.400 179.400 59.703   4.1520  84.615   4.1520  -4.56  0.05   -1.09 0.02   -14.72498      3.510423 
1 1 1 -18 7  20 o 26.203  3.9974 21.839  26.500  26.500  14.079   3.5316  -0.4295  3.5316  3.95   1.97   -0.57 -0.75  22.51211       7.994802 
1 1 1 -18 7  21 o 52.519  2.2238 46.860  263.300 263.300 25.151   3.2930  30.209   3.2930  -0.09  -0.73  0.30  -0.07  -4.816147      4.447624 
1 1 1 -18 7  22 o 112.224 1.8176 108.212 51.700  51.700  144.365  5.7269  109.002  5.7269  1.97   2.50   0.11  -0.46  15.75573       3.635208 
1 1 1 -18 7  23 o 95.327  1.8791 86.327  358.400 358.400 76.072   5.0110  107.188  5.0110  4.25   -0.12  -0.80 0.04   -16.32074      3.758168 
1 1 1 -18 7  24 o 104.543 1.7629 100.028 194.400 194.400 117.735  5.2019  101.366  5.2019  -1.94  -0.50  -0.65 -0.36  7.828987       3.525871 
1 1 1 -18 7  25 o 198.169 2.0930 193.104 24.400  24.400  357.072  11.692  431.187  11.692  4.59   2.08   -0.61 -0.69  -18.70004      4.186037 
1 1 1 -18 7  26 o 43.479  3.5743 38.839  23.100  23.100  15.749   4.3429  22.526   4.3429  0.77   0.33   -0.19 -0.19  -7.793209      7.148646 
1 1 1 -18 7  27 o 144.263 2.1221 140.283 20.500  20.500  192.042  8.6381  225.544  8.6381  0.83   0.31   -0.06 -0.06  -11.61154      4.244257 
1 1 1 -18 7  28 o 46.163  3.5118 35.923  171.200 171.200 20.426   4.5815  22.430   4.5815  -0.13  0.02   -0.07 0.02   -2.171021      7.023626 
1 1 1 -18 7  29 o 253.436 2.7163 247.020 194.600 194.600 643.082  19.471  645.802  19.471  -0.01  -0.00  -0.01 -0.00  -0.5366821     5.432693 
1 1 1 -18 7  30 o 97.665  2.4101 94.562  348.000 348.000 105.279  6.6336  86.524   6.6336  1.67   -0.36  -0.47 0.21   9.601982       4.820291 
1 1 1 -18 7  31 o 63.194  4.1969 57.640  359.800 359.800 56.744   7.1109  26.678   7.1109  1.11   -0.00  -0.06 0.00   23.78882       8.393794 
1 1 1 -18 7  32 o 110.338 2.8603 106.849 356.800 356.800 125.514  8.9244  119.358  8.9244  0.18   -0.01  -0.08 0.01   2.789787       5.720607 
1 1 1 -18 7  33 o 156.422 2.7291 152.603 210.200 210.200 244.872  12.074  247.258  12.074  -0.09  -0.05  -0.17 -0.29  -0.7627411     5.458198 
1 1 1 -18 7  34 o 54.426  5.9188 49.764  0.0000  0.0000  30.066   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 7  35 o 134.724 5.3313 131.312 0.0000  0.0000  183.976  14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 7  36 o 106.175 5.3489 103.485 0.0000  0.0000  114.347  11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 7  37 o 96.892  5.6151 94.438  0.0000  0.0000  95.687   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 7  38 o 109.495 5.8187 106.721 0.0000  0.0000  122.603  12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 7  39 o 112.189 8.8481 109.047 0.0000  0.0000  132.577  19.853  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 7  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 7  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 8  1  o 265.221 3.1635 258.181 246.800 246.800 731.419  23.719  678.589  23.719  -0.69  -1.61  0.37  -0.39  9.959747       6.327052 
1 1 1 -18 8  2  o 174.338 2.1297 170.075 262.300 262.300 311.256  10.499  297.226  10.499  -0.07  -0.50  0.19  -0.05  4.024048       4.259317 
1 1 1 -18 8  3  o 368.046 4.2615 358.618 144.900 144.900 1306.06  44.336  1413.68  44.336  -1.23  0.86   -0.09 0.25   -14.62018      8.523007 
1 1 1 -18 8  4  o 110.913 1.4437 105.492 340.500 340.500 143.411  4.4861  104.277  4.4861  5.17   -1.83  -0.72 0.58   17.64171       2.887316 
1 1 1 -18 8  5  o 173.087 1.6920 168.349 10.500  10.500  328.533  8.2563  272.314  8.2563  3.59   0.67   -0.49 -0.19  16.24013       3.384071 
1 1 1 -18 8  6  o 73.585  1.3858 65.090  253.300 253.300 46.913   2.8634  61.946   2.8634  -0.88  -2.93  0.71  -0.47  -10.21484      2.771587 
1 1 1 -18 8  7  o 135.283 2.0348 126.656 164.400 164.400 192.089  7.7790  174.479  7.7790  -0.88  0.25   -0.20 0.12   6.508682       4.069541 
1 1 1 -18 8  8  o 209.342 2.4629 202.943 118.000 118.000 470.321  14.556  408.423  14.556  -2.47  4.64   0.96  1.42   14.78397       4.925815 
1 1 1 -18 8  9  o 82.117  1.9023 76.919  197.100 197.100 76.502   4.3906  59.035   4.3906  -2.70  -0.83  -0.65 -0.44  10.63541       3.804607 
1 1 1 -18 8  10 o 218.500 2.9009 212.855 342.000 342.000 446.172  17.897  511.554  17.897  1.47   -0.48  -0.14 0.10   -14.96153      5.801836 
1 1 1 -18 8  11 o 147.658 1.8971 141.829 219.500 219.500 221.822  7.9222  214.615  7.9222  -0.18  -0.15  -0.02 -0.10  2.440216       3.794187 
1 1 1 -18 8  12 o 150.813 1.6653 146.043 271.800 271.800 256.517  7.0632  200.393  7.0632  0.22   -6.91  1.53  0.10   18.60699       3.330628 
1 1 1 -18 8  13 o 91.914  1.8920 83.194  254.500 254.500 81.131   4.9156  88.051   4.9156  -0.10  -0.38  0.11  -0.07  -3.764374      3.783987 
1 1 1 -18 8  14 o 42.935  2.3589 34.895  101.200 101.200 12.265   2.7203  25.914   2.7203  -0.94  4.73   1.18  0.49   -15.89497      4.717812 
1 1 1 -18 8  15 o 60.091  1.8819 45.858  57.200  57.200  37.225   3.1975  35.077   3.1975  0.17   0.27   0.16  -0.35  1.786957       3.763876 
1 1 1 -18 8  16 f 154.281 1.5233 148.989 176.200 176.200 220.867  6.6336  256.135  6.6336  -2.49  0.17   -0.50 0.07   -11.42986      3.046629 
1 1 1 -18 8  17 o 134.977 1.5753 130.807 192.500 192.500 179.109  6.0132  185.551  6.0132  -0.53  -0.12  -0.50 -0.24  -2.386597      3.150527 
1 1 1 -18 8  18 o 100.608 1.4881 90.160  52.800  52.800  116.876  4.1997  86.810   4.1997  3.35   4.42   0.39  -1.39  14.94226       2.976247 
1 1 1 -18 8  19 o 85.441  1.5021 77.986  337.000 337.000 76.502   3.6270  69.677   3.6270  0.14   -0.06  -0.01 0.01   3.993736       3.004193 
1 1 1 -18 8  20 o 207.438 2.0756 202.665 305.200 305.200 412.527  12.170  449.561  12.170  1.26   -1.78  0.25  0.71   -8.926498      4.151225 
1 1 1 -18 8  21 o 205.583 2.0533 200.260 358.100 358.100 405.273  11.931  441.448  11.931  2.64   -0.09  -1.13 0.08   -8.798126      4.106520 
1 1 1 -18 8  22 o 203.594 2.2272 197.442 8.0000  8.0000  380.361  12.790  451.374  12.790  6.11   0.86   -1.60 -0.46  -17.44000      4.454397 
1 1 1 -18 8  23 o 251.967 2.2334 245.390 190.700 190.700 677.109  15.892  595.978  15.892  -3.61  -0.68  -0.65 -0.25  16.09953       4.466719 
1 1 1 -18 8  24 o 145.234 1.8516 141.234 63.800  63.800  194.762  7.5881  228.217  7.5881  0.97   1.97   0.30  -0.39  -11.51744      3.703176 
1 1 1 -18 8  25 o 24.677  7.5844 15.130  0.0000  0.0000  6.1564   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 8  26 o 39.878  3.5349 33.457  169.900 169.900 11.740   3.8657  20.855   3.8657  -1.59  0.28   -0.43 0.16   -11.42910      7.069748 
1 1 1 -18 8  27 o 66.237  2.6645 54.788  344.900 344.900 49.585   4.9633  38.752   4.9633  1.80   -0.48  -0.78 0.45   8.177769       5.328945 
1 1 1 -18 8  28 o 69.150  2.3182 63.874  219.700 219.700 47.390   4.5338  48.488   4.5338  -0.11  -0.09  -0.09 -0.47  -0.7936707     4.636322 
1 1 1 -18 8  29 o 164.211 2.2142 160.086 63.300  63.300  291.785  10.261  249.740  10.261  0.50   0.99   0.07  -0.09  12.80209       4.428413 
1 1 1 -18 8  30 o 72.469  3.0212 68.579  126.000 126.000 59.560   6.1564  46.436   6.1564  -0.42  0.58   0.04  0.11   9.055031       6.042353 
1 1 1 -18 8  31 o 58.839  3.9497 54.004  303.800 303.800 26.248   6.3950  44.956   6.3950  0.89   -1.33  0.10  0.24   -15.89761      7.899366 
1 1 1 -18 8  32 f 78.053  3.5037 72.989  34.700  34.700  59.321   7.7313  63.712   7.7313  0.14   0.10   -0.03 -0.08  -2.812592      7.007455 
1 1 1 -18 8  33 o 35.509  9.5391 29.638  0.0000  0.0000  13.554   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 8  34 o 71.519  5.0714 66.900  0.0000  0.0000  51.781   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 8  35 o 137.811 5.0906 134.320 0.0000  0.0000  192.376  14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 8  36 o 31.286  12.120 24.146  0.0000  0.0000  7.8745   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 8  37 o 154.449 4.8821 150.537 0.0000  0.0000  242.295  15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 8  38 o 62.660  8.0733 55.707  0.0000  0.0000  40.995   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 8  39 o 28.589  13.220 20.458  0.0000  0.0000  -8.9244  17.849  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 8  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -18 9  1  o 241.061 2.7088 235.096 94.200  94.200  578.893  18.469  585.193  18.469  -0.02  0.21   0.39  0.06   -1.306625      5.417661 
1 1 1 -18 9  2  o 87.577  1.7161 80.209  182.900 182.900 73.209   4.2474  80.367   4.2474  -0.58  -0.03  -0.21 -0.02  -4.087051      3.432248 
1 1 1 -18 9  3  o 234.116 2.2286 228.148 127.500 127.500 573.262  14.747  524.679  14.747  -0.84  1.09   0.06  0.21   10.37584       4.457276 
1 1 1 -18 9  4  o 75.838  1.5385 69.230  117.100 117.100 61.994   3.2930  53.260   3.2930  -0.97  1.89   0.78  1.09   5.757996       3.076972 
1 1 1 -18 9  5  o 249.261 2.6468 243.685 102.400 102.400 624.183  18.660  620.365  18.660  -0.05  0.24   1.34  0.62   0.7658539      5.293548 
1 1 1 -18 9  6  o 150.208 1.9896 145.377 151.700 151.700 235.471  8.4472  216.381  8.4472  -2.21  1.19   -0.98 1.50   6.354385       3.979177 
1 1 1 -18 9  7  o 210.899 2.2405 205.469 303.100 303.100 436.246  13.363  454.429  13.363  0.31   -0.48  0.09  0.21   -4.310806      4.480993 
1 1 1 -18 9  8  o 166.148 1.8688 162.516 65.400  65.400  271.311  8.7812  281.286  8.7812  0.42   0.92   0.88  -1.01  -3.001633      3.737646 
1 1 1 -18 9  9  o 76.512  1.8737 70.064  77.700  77.700  48.822   4.0088  69.248   4.0088  0.77   3.55   0.80  -0.36  -13.34814      3.747438 
1 1 1 -18 9  10 o 84.289  1.5553 81.055  302.800 302.800 82.515   3.6748  60.514   3.6748  3.89   -6.03  1.33  2.94   13.05078       3.110639 
1 1 1 -18 9  11 o 85.030  1.2935 78.103  114.000 114.000 66.193   3.1021  78.745   3.1021  -0.56  1.27   0.24  0.26   -7.380562      2.586958 
1 1 1 -18 9  12 o 30.393  3.4898 12.021  5.9000  5.9000  11.931   2.8634  7.2063   2.8634  1.78   0.18   -0.95 -0.20  8.217661       6.979638 
1 1 1 -18 9  13 o 180.931 1.9042 176.006 222.400 222.400 311.447  9.7357  344.329  9.7357  -1.72  -1.57  -0.07 -0.78  -9.086838      3.808463 
1 1 1 -18 9  14 o 170.403 2.0536 165.306 85.700  85.700  354.733  9.7357  233.037  9.7357  0.85   11.48  1.29  -0.19  35.70845       4.107152 
1 1 1 -18 9  15 o 217.895 1.9928 212.382 36.900  36.900  504.444  12.265  447.079  12.265  1.66   1.25   -0.09 -0.29  13.16330       3.985687 
1 1 1 -18 9  16 o 105.490 1.5697 102.487 332.800 332.800 92.632   4.6292  131.814  4.6292  7.14   -3.66  -1.17 1.63   -18.57121      3.139336 
1 1 1 -18 9  17 o 120.545 1.7246 113.880 232.200 232.200 155.485  5.8701  135.727  5.8701  -0.88  -1.14  0.09  -0.34  8.195168       3.449297 
1 1 1 -18 9  18 o 122.246 1.8807 113.305 177.800 177.800 160.401  6.4905  139.163  6.4905  -2.75  0.11   -1.19 0.09   8.686295       3.761411 
1 1 1 -18 9  19 o 190.269 1.8181 185.889 203.000 203.000 367.619  9.7834  357.167  9.7834  -0.71  -0.30  -0.64 -0.67  2.746536       3.636160 
1 1 1 -18 9  20 o 156.591 1.8323 151.919 323.600 323.600 251.983  8.1131  239.002  8.1131  0.09   -0.06  -0.00 0.01   4.144867       3.664534 
1 1 1 -18 9  21 f 159.166 2.0191 155.074 12.500  12.500  233.562  9.0676  274.604  9.0676  1.49   0.33   -0.16 -0.07  -12.89307      4.038264 
1 1 1 -18 9  22 o 309.468 2.6740 301.513 155.700 155.700 913.916  23.385  1006.93  23.385  -3.08  1.39   -0.52 0.59   -15.02805      5.347948 
1 1 1 -18 9  23 o 190.449 2.1183 185.766 344.500 344.500 375.302  11.406  351.440  11.406  0.84   -0.23  -0.24 0.15   6.264694       4.236615 
1 1 1 -18 9  24 o 208.272 2.1424 202.566 325.600 325.600 464.212  12.599  405.750  12.599  2.66   -1.82  -0.28 0.73   14.03503       4.284856 
1 1 1 -18 9  25 o 91.632  2.0635 84.145  193.800 193.800 80.892   5.3451  87.383   5.3451  -0.71  -0.17  -0.54 -0.28  -3.541588      4.127008 
1 1 1 -18 9  26 o 37.461  4.7956 15.694  211.700 211.700 10.261   4.8679  19.233   4.8679  -0.20  -0.12  -0.01 -0.01  -12.49214      9.591246 
1 1 1 -18 9  27 o 38.040  3.9034 27.416  92.100  92.100  14.699   4.1997  14.460   4.1997  -0.00  0.03   0.26  0.02   0.3136444      7.806850 
1 1 1 -18 9  28 o 106.297 2.2940 103.024 130.600 130.600 124.608  6.8723  102.559  6.8723  -0.88  1.03   0.04  0.26   10.37118       4.587907 
1 1 1 -18 9  29 o 55.619  3.5268 50.712  338.300 338.300 18.994   5.1542  46.292   5.1542  3.28   -1.30  -0.34 0.32   -24.54015      7.053532 
1 1 1 -18 9  30 o 167.136 2.7866 162.950 13.300  13.300  276.132  13.172  285.676  13.172  0.23   0.06   -0.11 -0.06  -2.855408      5.573258 
1 1 1 -18 9  31 o 159.358 2.5061 155.255 40.300  40.300  233.371  11.263  278.040  11.263  1.60   1.36   -0.06 -0.37  -14.01550      5.012108 
1 1 1 -18 9  32 f 74.251  3.5620 67.779  245.800 245.800 62.137   7.4450  49.681   7.4450  -0.23  -0.52  0.06  -0.07  8.387741       7.123998 
1 1 1 -18 9  33 o 143.453 3.2134 139.770 315.300 315.300 217.097  13.029  198.866  13.029  0.54   -0.53  -0.00 0.26   6.354218       6.426825 
1 1 1 -18 9  34 o 80.235  4.8179 75.102  0.0000  0.0000  65.143   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 9  35 f 58.614  6.9207 54.521  0.0000  0.0000  35.364   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 9  36 o 28.267  11.280 10.564  0.0000  0.0000  5.4405   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 9  37 o 77.249  7.5680 74.125  0.0000  0.0000  61.994   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 9  38 o 27.952  10.918 21.802  0.0000  0.0000  6.1564   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 9  39 o 59.937  13.215 55.335  0.0000  0.0000  42.093   15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 10 1  o 211.076 2.6396 205.774 157.200 157.200 491.367  15.701  403.412  15.701  -5.73  2.40   -0.95 0.97   20.83502       5.279187 
1 1 1 -18 10 2  o 139.404 1.8597 135.216 314.700 314.700 174.432  7.3018  215.665  7.3018  3.29   -3.32  0.01  1.18   -14.78928      3.719407 
1 1 1 -18 10 3  o 231.111 2.5143 225.597 139.600 139.600 564.337  16.417  506.400  16.417  -2.20  1.87   -0.12 0.77   12.53448       5.028516 
1 1 1 -18 10 4  o 124.433 1.7226 120.338 134.800 134.800 150.713  6.0610  159.255  6.0610  -0.31  0.31   0.00  0.18   -3.432610      3.445190 
1 1 1 -18 10 5  o 258.299 2.8809 251.805 248.100 248.100 674.532  21.046  662.744  21.046  -0.06  -0.14  0.06  -0.05  2.281830       5.761705 
1 1 1 -18 10 6  o 150.288 1.8824 146.161 313.900 313.900 264.391  7.9222  190.753  7.9222  5.04   -5.24  0.04  1.04   24.49908       3.764781 
1 1 1 -18 10 7  o 30.198  2.7930 24.066  277.700 277.700 11.358   2.3385  7.1586   2.3385  0.23   -1.72  0.97  0.27   6.953619       5.585917 
1 1 1 -18 10 8  o 359.587 3.3503 350.446 351.300 351.300 1297.52  34.075  1296.38  34.075  0.02   -0.00  -0.33 0.10   0.1592407      6.700649 
1 1 1 -18 10 9  o 225.616 2.1768 220.152 318.600 318.600 523.056  13.888  496.474  13.888  1.06   -0.94  -0.09 0.75   5.891068       4.353683 
1 1 1 -18 10 10 o 117.290 1.5873 112.663 220.600 220.600 125.467  5.2496  150.426  5.2496  -2.18  -1.86  -0.12 -0.78  -10.64018      3.174648 
1 1 1 -18 10 11 o 232.329 2.3169 226.445 50.000  50.000  591.635  15.176  491.844  15.176  3.72   4.44   0.17  -0.98  21.47621       4.633805 
1 1 1 -18 10 12 f 234.029 2.2497 228.015 144.600 144.600 558.849  14.890  538.280  14.890  -0.44  0.31   -0.07 0.19   4.394562       4.499500 
1 1 1 -18 10 13 o 163.005 1.8252 159.539 288.500 288.500 247.545  8.3994  285.056  8.3994  1.44   -4.31  1.45  1.09   -11.50613      3.650445 
1 1 1 -18 10 14 o 104.839 1.8069 101.985 17.300  17.300  101.366  5.3451  119.024  5.3451  3.83   1.20   -2.16 -1.50  -8.421432      3.613836 
1 1 1 -18 10 15 o 206.795 2.0727 201.644 345.200 345.200 421.213  12.122  435.196  12.122  0.89   -0.24  -0.82 0.47   -3.380936      4.145345 
1 1 1 -18 10 16 o 339.844 2.8803 331.200 212.700 212.700 1242.54  27.632  1075.94  27.632  -4.54  -2.91  -0.34 -0.73  24.51193       5.760616 
1 1 1 -18 10 17 o 145.715 1.9222 142.358 97.600  97.600  211.084  7.9222  214.042  7.9222  -0.03  0.22   0.56  0.15   -1.015305      3.844437 
1 1 1 -18 10 18 f 285.517 2.5530 278.428 3.0000  3.0000  819.232  20.617  814.364  20.617  0.16   0.01   -0.49 -0.05  0.8524475      5.105937 
1 1 1 -18 10 19 f 71.478  2.1760 67.256  327.600 327.600 73.113   4.1520  33.121   4.1520  7.18   -4.56  -0.51 1.09   27.97578       4.352035 
1 1 1 -18 10 20 o 164.960 1.7512 160.538 18.300  18.300  288.062  8.1608  257.137  8.1608  3.24   1.07   -1.21 -0.90  9.373535       3.502398 
1 1 1 -18 10 21 o 87.744  1.9653 82.720  17.500  17.500  82.754   4.8679  71.634   4.8679  0.59   0.19   -0.11 -0.08  6.336464       3.930575 
1 1 1 -18 10 22 o 144.657 1.9484 140.966 23.500  23.500  215.092  7.9699  204.068  7.9699  0.23   0.10   -0.04 -0.05  3.810471       3.896840 
1 1 1 -18 10 23 o 194.603 2.0552 189.622 314.300 314.300 372.152  11.311  386.565  11.311  0.32   -0.32  0.01  0.22   -3.703094      4.110370 
1 1 1 -18 10 24 o 136.628 1.8154 133.200 13.900  13.900  186.267  7.0154  187.603  7.0154  0.03   0.01   -0.05 -0.03  -0.4890289     3.630812 
1 1 1 -18 10 25 o 108.107 1.9667 105.146 181.100 181.100 118.594  6.0132  115.588  6.0132  -0.12  -0.00  -0.10 -0.00  1.390572       3.933386 
1 1 1 -18 10 26 o 218.635 2.4087 213.077 150.400 150.400 494.183  14.890  465.023  14.890  -0.44  0.25   -0.05 0.08   6.668503       4.817360 
1 1 1 -18 10 27 o 161.396 2.4891 157.281 51.100  51.100  253.367  11.358  269.593  11.358  0.29   0.36   0.03  -0.13  -5.026840      4.978123 
1 1 1 -18 10 28 o 82.881  2.3030 78.492  149.300 149.300 72.684   5.3928  65.287   5.3928  -0.43  0.26   -0.09 0.17   4.462578       4.605955 
1 1 1 -18 10 29 o 47.963  5.7711 43.100  0.0000  0.0000  23.289   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 10 30 o 119.177 2.4378 116.163 26.100  26.100  135.250  8.2085  150.426  8.2085  0.22   0.11   -0.02 -0.02  -6.367111      4.875554 
1 1 1 -18 10 31 o 152.016 2.6233 148.185 216.700 216.700 218.338  11.263  247.115  11.263  -0.73  -0.55  -0.04 -0.13  -9.465347      5.246599 
1 1 1 -18 10 32 o 69.414  5.1564 66.582  0.0000  0.0000  48.822   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 10 33 o 53.354  7.0663 47.741  0.0000  0.0000  29.255   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 10 34 o 86.558  4.9898 83.660  0.0000  0.0000  76.072   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 10 35 o 22.440  9.4056 2.8554  0.0000  0.0000  1.5272   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 10 36 o 44.396  11.670 24.182  0.0000  0.0000  22.335   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 10 37 o 31.110  12.247 11.132  0.0000  0.0000  7.8745   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 10 38 o 78.090  7.0587 74.127  0.0000  0.0000  63.425   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 11 1  o 147.473 2.1120 141.419 222.300 222.300 252.079  8.7335  185.933  8.7335  -4.28  -3.89  -0.08 -0.85  22.42641       4.224082 
1 1 1 -18 11 2  o 192.211 2.4506 186.775 145.500 145.500 355.497  13.315  384.942  13.315  -1.51  1.04   -0.30 0.77   -7.659729      4.901250 
1 1 1 -18 11 3  o 67.858  1.6453 59.192  123.400 123.400 36.604   3.1021  56.648   3.1021  -2.87  4.36   0.54  1.26   -14.76916      3.290524 
1 1 1 -18 11 4  o 32.461  3.1113 16.631  159.600 159.600 7.5881   2.6725  14.365   2.6725  -1.98  0.74   -0.52 0.45   -10.81288      6.222626 
1 1 1 -18 11 5  o 162.231 2.3035 157.300 2.6000  2.6000  311.161  10.452  219.960  10.452  9.62   0.44   -1.60 -0.15  28.10825       4.607099 
1 1 1 -18 11 6  o 111.259 1.4711 107.101 77.400  77.400  124.942  4.6292  122.794  4.6292  0.02   0.08   0.06  -0.03  0.9651260      2.942183 
1 1 1 -18 11 7  o 195.278 1.9818 189.421 220.700 220.700 357.596  10.929  406.752  10.929  -2.70  -2.32  -0.15 -0.97  -12.58612      3.963529 
1 1 1 -18 11 8  o 204.514 2.1218 199.298 358.600 358.600 400.835  12.265  437.200  12.265  1.26   -0.03  -0.26 0.01   -8.890762      4.243663 
1 1 1 -18 11 9  o 103.363 1.5246 97.524  147.300 147.300 118.547  4.4383  95.878   4.4383  -2.01  1.29   -0.21 0.46   10.96573       3.049126 
1 1 1 -18 11 10 o 203.448 2.2240 198.157 208.300 208.300 431.187  12.790  398.162  12.790  -0.96  -0.52  -0.13 -0.20  8.116364       4.447992 
1 1 1 -18 11 11 o 85.197  1.8654 80.917  352.700 352.700 67.434   4.4861  78.077   4.4861  2.34   -0.30  -1.63 0.42   -6.245842      3.730818 
1 1 1 -18 11 12 o 98.332  1.6140 83.262  163.500 163.500 100.841  4.4861  92.776   4.4861  -0.29  0.09   -0.05 0.03   4.101082       3.228025 
1 1 1 -18 11 13 o 153.245 2.0081 149.315 183.100 183.100 253.033  8.6858  217.860  8.6858  -1.78  -0.10  -0.30 -0.03  11.47597       4.016257 
1 1 1 -18 11 14 o 213.874 2.1301 208.449 237.100 237.100 457.817  12.885  458.247  12.885  -0.00  -0.00  0.01  -0.02  -0.1004181     4.260174 
1 1 1 -18 11 15 o 40.303  3.2605 33.563  324.300 324.300 26.105   3.2452  9.0676   3.2452  3.05   -2.19  -0.19 0.55   21.50341       6.521049 
1 1 1 -18 11 16 o 299.881 3.0609 292.306 172.400 172.400 899.169  25.962  904.849  25.962  -0.09  0.01   -0.16 0.04   -0.9468994     6.121730 
1 1 1 -18 11 17 o 224.831 2.5835 218.879 332.700 332.700 529.165  16.417  484.447  16.417  2.33   -1.20  -0.60 0.85   9.944687       5.167058 
1 1 1 -18 11 18 o 102.897 2.1320 96.665  203.300 203.300 104.277  6.2041  107.809  6.2041  -0.24  -0.10  -0.23 -0.24  -1.716080      4.263923 
1 1 1 -18 11 19 o 197.354 2.0263 192.368 108.600 108.600 393.294  11.311  386.851  11.311  -0.03  0.09   0.04  0.03   1.632278       4.052629 
1 1 1 -18 11 20 o 87.624  2.0233 83.779  70.500  70.500  80.272   5.0110  73.591   5.0110  0.14   0.40   0.14  -0.11  3.812508       4.046642 
1 1 1 -18 11 21 o 93.273  1.8152 90.218  156.400 156.400 95.639   4.7724  78.983   4.7724  -1.98  0.87   -0.54 0.59   8.928490       3.630451 
1 1 1 -18 11 22 o 129.561 1.9676 125.478 37.800  37.800  161.832  7.2063  174.575  7.2063  0.44   0.34   -0.04 -0.17  -4.917496      3.935128 
1 1 1 -18 11 23 o 69.781  2.5964 65.181  21.900  21.900  44.240   5.1065  53.690   5.1065  0.53   0.21   -0.09 -0.08  -6.770706      5.192799 
1 1 1 -18 11 24 o 91.643  1.8330 88.563  234.400 234.400 94.732   4.7247  74.163   4.7247  -1.51  -2.10  0.23  -0.69  11.22240       3.666084 
1 1 1 -18 11 25 o 82.163  2.1975 77.342  179.100 179.100 66.909   5.1065  68.484   5.1065  -0.08  0.00   -0.11 0.00   -0.9583969     4.394916 
1 1 1 -18 11 26 o 68.792  2.9542 65.138  187.700 187.700 59.273   5.6314  37.177   5.6314  -0.94  -0.13  -0.06 -0.02  16.06029       5.908359 
1 1 1 -18 11 27 o 164.717 2.4278 160.621 60.700  60.700  274.270  11.311  270.691  11.311  0.08   0.15   0.20  -0.33  1.086517       4.855560 
1 1 1 -18 11 28 o 33.861  7.4595 23.078  0.0000  0.0000  12.170   4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 11 29 o 132.535 2.3964 129.138 92.800  92.800  186.792  8.9721  166.557  8.9721  -0.03  0.64   0.10  0.01   7.633850       4.792820 
1 1 1 -18 11 30 o 59.804  5.1072 55.334  0.0000  0.0000  36.223   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 11 31 o 111.566 2.8453 108.713 268.000 268.000 141.788  8.9244  110.147  8.9244  -0.06  -1.69  0.23  -0.02  14.18040       5.690687 
1 1 1 -18 11 32 o 32.344  9.0760 16.975  0.0000  0.0000  11.311   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 11 33 o 117.592 4.9716 113.770 0.0000  0.0000  140.452  11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 11 34 o 78.925  4.8374 73.503  0.0000  0.0000  63.282   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 11 35 o 58.763  7.1875 54.606  0.0000  0.0000  35.841   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 11 36 o 46.982  10.336 42.895  0.0000  0.0000  24.721   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 11 37 o 100.238 6.6179 96.863  0.0000  0.0000  104.134  13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 12 1  o 129.529 2.2024 125.762 329.400 329.400 173.668  8.0654  162.453  8.0654  0.73   -0.43  -0.24 0.44   4.329224       4.404797 
1 1 1 -18 12 2  o 94.023  2.0310 90.148  170.000 170.000 82.944   5.3928  94.255   5.3928  -1.82  0.32   -1.11 0.40   -6.014809      4.061939 
1 1 1 -18 12 3  f 115.527 1.6828 110.779 52.100  52.100  143.315  5.4883  124.178  5.4883  1.57   2.02   0.26  -1.03  8.282616       3.365684 
1 1 1 -18 12 4  o 227.280 2.3542 221.450 164.800 164.800 501.485  15.129  533.555  15.129  -1.31  0.36   -0.44 0.26   -7.055313      4.708451 
1 1 1 -18 12 5  o 124.103 1.7131 114.224 122.200 122.200 155.151  6.0132  153.147  6.0132  -0.13  0.21   0.45  0.93   0.8075562      3.426245 
1 1 1 -18 12 6  o 60.805  1.6410 50.444  15.600  15.600  34.170   2.8157  39.945   2.8157  0.78   0.22   -0.28 -0.17  -4.748478      3.281932 
1 1 1 -18 12 7  o 74.419  1.8255 65.614  189.400 189.400 72.684   3.7225  40.518   3.7225  -8.89  -1.47  -1.91 -0.65  21.61137       3.651042 
1 1 1 -18 12 8  o 123.472 1.7055 118.360 175.200 175.200 173.286  5.9178  133.198  5.9178  -4.41  0.37   -0.82 0.14   16.23367       3.411077 
1 1 1 -18 12 9  o 264.755 2.5971 257.836 55.400  55.400  662.172  19.424  743.684  19.424  1.62   2.35   0.18  -0.48  -15.39401      5.194257 
1 1 1 -18 12 10 o 116.264 1.6121 110.022 76.100  76.100  141.406  5.2974  129.285  5.2974  0.11   0.45   0.08  -0.04  5.213074       3.224233 
1 1 1 -18 12 11 o 207.487 2.2858 202.667 179.400 179.400 419.256  13.410  443.309  13.410  -1.43  0.02   -0.83 0.02   -5.796234      4.571560 
1 1 1 -18 12 12 o 141.074 1.7583 129.582 5.4000  5.4000  201.539  7.0154  196.910  7.0154  0.24   0.02   -0.24 -0.05  1.640717       3.516532 
1 1 1 -18 12 13 o 188.050 1.9899 182.855 25.600  25.600  389.047  10.547  320.754  10.547  4.78   2.29   -0.66 -0.82  18.15822       3.979788 
1 1 1 -18 12 14 o 91.907  1.8362 82.432  236.200 236.200 86.333   4.7724  82.801   4.7724  -0.09  -0.13  0.03  -0.08  1.921295       3.672377 
1 1 1 -18 12 15 o 54.647  2.5514 44.196  39.000  39.000  39.325   3.8179  21.810   3.8179  0.31   0.25   -0.00 -0.01  16.02532       5.102740 
1 1 1 -18 12 16 o 152.490 2.0585 148.588 3.7000  3.7000  227.787  8.8767  238.048  8.8767  0.34   0.02   -0.15 -0.02  -3.364380      4.116943 
1 1 1 -18 12 17 o 79.862  2.0705 73.228  69.900  69.900  63.568   4.6770  64.189   4.6770  0.01   0.04   0.11  -0.10  -0.3884277     4.141085 
1 1 1 -18 12 18 o 74.892  2.4332 70.139  84.100  84.100  56.314   5.1542  56.124   5.1542  0.00   0.01   0.08  -0.02  0.1274490      4.866409 
1 1 1 -18 12 19 f 112.839 2.0369 108.089 66.400  66.400  119.358  6.4905  136.014  6.4905  0.29   0.66   0.09  -0.10  -7.380272      4.073786 
1 1 1 -18 12 20 o 129.297 1.9967 126.024 17.900  17.900  169.421  7.3018  165.555  7.3018  0.05   0.02   -0.02 -0.01  1.494858       3.993431 
1 1 1 -18 12 21 o 97.804  2.0543 92.491  355.200 355.200 91.917   5.6792  99.886   5.6792  0.46   -0.04  -0.18 0.03   -4.074425      4.108600 
1 1 1 -18 12 22 o 28.479  7.9253 8.1073  0.0000  0.0000  8.4949   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 12 23 o 78.299  2.4150 71.643  308.900 308.900 59.082   5.3451  63.998   5.3451  0.26   -0.33  0.06  0.28   -3.139000      4.830010 
1 1 1 -18 12 24 o 127.113 1.9933 123.886 179.000 179.000 153.433  7.1586  170.805  7.1586  -0.24  0.00   -0.02 0.00   -6.833138      3.986536 
1 1 1 -18 12 25 o 107.329 2.3432 103.204 256.000 256.000 112.199  7.1109  119.167  7.1109  -0.08  -0.34  0.16  -0.08  -3.245949      4.686402 
1 1 1 -18 12 26 o 52.259  3.4314 47.950  238.800 238.800 13.745   4.4383  46.054   4.4383  -1.41  -2.33  0.08  -0.15  -30.91242      6.862881 
1 1 1 -18 12 27 o 69.022  2.8871 65.294  139.800 139.800 45.720   5.6314  50.301   5.6314  -0.16  0.13   -0.01 0.06   -3.318901      5.774263 
1 1 1 -18 12 28 o 71.900  2.8641 68.589  287.000 287.000 50.492   5.8223  53.737   5.8223  0.01   -0.05  0.01  0.00   -2.256775      5.728152 
1 1 1 -18 12 29 o 75.268  2.8959 72.118  273.500 273.500 60.657   6.1564  53.690   6.1564  0.04   -0.73  0.40  0.05   4.628578       5.791822 
1 1 1 -18 12 30 o 185.863 2.8901 181.102 252.600 252.600 367.762  15.176  330.346  15.176  -0.38  -1.22  0.22  -0.15  10.06543       5.780102 
1 1 1 -18 12 31 o 29.408  9.0323 19.763  0.0000  0.0000  9.1630   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 12 32 o 67.052  5.4093 64.973  0.0000  0.0000  45.863   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 12 33 o 63.520  6.4989 59.621  0.0000  0.0000  41.520   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 12 34 o 109.872 4.6042 107.089 0.0000  0.0000  122.746  10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 12 35 o 34.215  11.352 28.106  0.0000  0.0000  12.695   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 13 1  o 127.282 2.0225 123.776 197.400 197.400 178.822  7.2541  146.417  7.2541  -1.59  -0.50  -0.18 -0.12  12.72948       4.045096 
1 1 1 -18 13 2  o 191.331 2.5839 186.598 347.800 347.800 369.575  13.983  364.135  13.983  0.16   -0.03  -0.18 0.08   1.421768       5.167892 
1 1 1 -18 13 3  o 235.311 2.5138 229.251 30.800  30.800  518.665  16.703  592.208  16.703  2.65   1.58   -0.27 -0.50  -15.62671      5.027665 
1 1 1 -18 13 4  o 289.921 2.6364 282.651 2.8000  2.8000  840.803  21.619  844.048  21.619  0.07   0.00   -0.27 -0.03  -0.5596619     5.272804 
1 1 1 -18 13 5  o 284.541 2.7878 277.350 186.400 186.400 832.642  22.430  790.979  22.430  -0.40  -0.04  -0.05 -0.01  7.321136       5.575503 
1 1 1 -18 13 6  o 161.197 1.8720 156.501 350.200 350.200 231.796  8.4949  290.115  8.4949  5.06   -0.88  -0.90 0.32   -18.08929      3.744014 
1 1 1 -18 13 7  o 176.000 1.8915 171.589 17.800  17.800  330.012  9.4016  290.831  9.4016  1.96   0.63   -0.33 -0.24  11.13112       3.782933 
1 1 1 -18 13 8  o 144.622 1.7153 139.466 266.400 266.400 213.279  7.0154  205.452  7.0154  -0.01  -0.08  0.01  -0.00  2.705948       3.430554 
1 1 1 -18 13 9  o 212.597 2.5253 206.982 8.6000  8.6000  470.941  15.176  435.196  15.176  1.28   0.19   -0.38 -0.12  8.406830       5.050653 
1 1 1 -18 13 10 o 203.911 2.1646 198.551 344.300 344.300 449.561  12.456  384.608  12.456  2.55   -0.72  -0.36 0.22   15.92668       4.329290 
1 1 1 -18 13 11 o 173.893 1.9603 169.514 306.300 306.300 297.226  9.6403  308.441  9.6403  0.12   -0.16  0.02  0.05   -3.224716      3.920547 
1 1 1 -18 13 12 o 108.986 1.8270 105.254 13.600  13.600  120.456  5.6314  117.401  5.6314  0.06   0.01   -0.02 -0.01  1.401260       3.653936 
1 1 1 -18 13 13 o 131.491 2.0532 126.795 352.300 352.300 171.520  7.6359  174.813  7.6359  0.20   -0.03  -0.37 0.10   -1.252151      4.106413 
1 1 1 -18 13 14 o 235.633 2.4357 229.599 193.500 193.500 575.743  16.226  537.564  16.226  -0.68  -0.16  -0.11 -0.06  8.101410       4.871452 
1 1 1 -18 13 15 o 53.581  2.6779 46.993  262.100 262.100 29.780   4.0565  27.823   4.0565  -0.02  -0.16  0.12  -0.04  1.825932       5.355784 
1 1 1 -18 13 16 o 74.650  2.3522 67.528  262.800 262.800 58.223   4.9633  53.546   4.9633  -0.03  -0.22  0.08  -0.02  3.132576       4.704466 
1 1 1 -18 13 17 o 119.722 1.7339 116.325 317.600 317.600 147.038  5.8701  140.070  5.8701  0.32   -0.29  -0.03 0.29   2.909958       3.467774 
1 1 1 -18 13 18 o 110.453 1.9106 103.785 20.300  20.300  126.994  5.9655  117.544  5.9655  0.43   0.16   -0.12 -0.10  4.277550       3.821197 
1 1 1 -18 13 19 o 126.594 1.8793 122.817 111.100 111.100 161.546  6.7291  159.589  6.7291  -0.03  0.08   0.12  0.10   0.7728271      3.758680 
1 1 1 -18 13 20 o 50.319  3.2402 42.644  255.100 255.100 22.239   4.5815  28.921   4.5815  -0.19  -0.71  0.22  -0.13  -6.639034      6.480378 
1 1 1 -18 13 21 o 64.921  3.6881 61.104  136.100 136.100 70.250   5.9655  21.619   5.9655  -3.35  3.22   -0.01 0.37   37.45414       7.376274 
1 1 1 -18 13 22 o 15.246  6.9097 7.0575  0.0000  0.0000  -2.4817  4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 13 23 o 111.044 2.4800 108.232 267.700 267.700 141.884  7.7313  107.093  7.7313  -0.01  -0.33  0.01  -0.00  15.66535       4.960057 
1 1 1 -18 13 24 o 16.772  7.2621 6.9828  0.0000  0.0000  -0.4772  4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 13 25 o 16.979  7.0861 6.9049  0.0000  0.0000  0.6681   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 13 26 o 79.387  2.5505 74.046  250.800 250.800 63.807   5.7269  63.044   5.7269  -0.02  -0.05  0.14  -0.11  0.4809189      5.101053 
1 1 1 -18 13 27 o 99.677  2.3460 97.201  161.700 161.700 89.578   6.5859  110.768  6.5859  -1.50  0.50   -0.24 0.18   -10.62906      4.692007 
1 1 1 -18 13 28 o 90.487  2.6292 86.694  0.6000  0.6000  82.897   6.7291  82.181   6.7291  0.02   0.00   -0.03 -0.00  0.3955536      5.258466 
1 1 1 -18 13 29 o 64.173  4.1274 59.699  0.0000  0.0000  41.615   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 13 30 o 20.692  8.6599 13.731  0.0000  0.0000  1.2408   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 13 31 o 17.224  7.5658 2.6144  0.0000  0.0000  -0.9545  5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 13 32 o 51.605  6.7973 42.903  0.0000  0.0000  27.585   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 13 33 o 25.313  9.7134 13.060  0.0000  0.0000  5.1542   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 13 34 o 57.412  8.5204 50.002  0.0000  0.0000  34.982   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 14 1  o 161.200 2.5541 157.044 60.900  60.900  257.519  11.645  263.437  11.645  0.10   0.18   0.11  -0.17  -1.835556      5.108218 
1 1 1 -18 14 2  o 40.147  3.4586 30.744  263.100 263.100 17.801   3.9134  14.651   3.9134  -0.03  -0.28  0.11  -0.03  3.922779       6.917266 
1 1 1 -18 14 3  o 140.616 1.6818 137.067 252.300 252.300 187.317  6.6814  208.841  6.6814  -0.49  -1.53  0.47  -0.34  -7.653290      3.363544 
1 1 1 -18 14 4  o 122.373 1.8075 117.528 321.400 321.400 156.344  6.2519  143.650  6.2519  0.51   -0.41  -0.05 0.21   5.186836       3.614926 
1 1 1 -18 14 5  o 95.513  1.6122 91.127  78.300  78.300  109.718  4.2952  74.593   4.2952  1.05   5.05   0.93  -0.40  18.38760       3.224409 
1 1 1 -18 14 6  o 103.366 1.7143 95.040  133.600 133.600 104.611  5.0110  109.336  5.0110  -0.07  0.07   0.00  0.03   -2.285408      3.428564 
1 1 1 -18 14 7  o 38.163  2.7483 24.371  190.800 190.800 20.521   2.8157  9.6880   2.8157  -0.78  -0.15  -0.05 -0.02  14.19353       5.496644 
1 1 1 -18 14 8  o 89.164  1.6688 83.909  173.700 173.700 85.665   4.1997  73.734   4.1997  -0.42  0.05   -0.05 0.01   6.690475       3.337581 
1 1 1 -18 14 9  o 79.307  1.7655 74.604  72.200  72.200  52.258   3.9134  74.688   3.9134  0.91   2.82   0.48  -0.34  -14.14140      3.531085 
1 1 1 -18 14 10 o 137.255 2.0064 133.562 117.000 117.000 200.012  7.7790  177.725  7.7790  -0.14  0.27   0.01  0.02   8.118896       4.012841 
1 1 1 -18 14 11 o 124.189 1.7737 120.947 297.000 297.000 171.139  6.2041  138.591  6.2041  0.73   -1.43  0.12  0.16   13.10419       3.547300 
1 1 1 -18 14 12 o 27.937  3.5788 18.162  346.100 346.100 13.363   2.6725  3.7225   2.6725  0.28   -0.07  -0.01 0.00   17.12571       7.157594 
1 1 1 -18 14 13 o 197.094 2.2947 192.081 190.800 190.800 381.029  12.790  397.923  12.790  -0.30  -0.06  -0.07 -0.03  -4.285843      4.589458 
1 1 1 -18 14 14 o 83.823  1.8131 80.956  281.100 281.100 73.638   4.2952  67.196   4.2952  0.01   -0.06  0.00  0.00   3.843063       3.626133 
1 1 1 -18 14 15 o 121.604 1.8898 117.684 56.600  56.600  157.537  6.4905  139.068  6.4905  0.24   0.37   0.02  -0.04  7.593979       3.779613 
1 1 1 -18 14 16 o 64.572  2.5183 61.542  89.700  89.700  46.197   4.5815  37.702   4.5815  0.00   0.69   0.18  -0.00  6.577877       5.036664 
1 1 1 -18 14 17 o 196.359 2.2516 191.389 96.100  96.100  393.724  12.504  379.788  12.504  -0.02  0.17   0.03  0.01   3.548462       4.503258 
1 1 1 -18 14 18 o 168.533 2.3595 164.071 91.300  91.300  310.493  11.215  260.717  11.215  -0.05  2.39   0.42  0.02   14.76746       4.719055 
1 1 1 -18 14 19 o 104.751 2.0296 101.131 354.400 354.400 108.954  6.0132  111.149  6.0132  0.08   -0.01  -0.08 0.02   -1.047867      4.059289 
1 1 1 -18 14 20 o 124.562 2.0498 121.117 224.500 224.500 167.559  7.2063  144.174  7.2063  -0.53  -0.52  -0.00 -0.09  9.386848       4.099592 
1 1 1 -18 14 21 o 89.669  2.4842 86.039  32.300  32.300  79.317   6.2996  82.324   6.2996  0.15   0.10   -0.08 -0.18  -1.676521      4.968365 
1 1 1 -18 14 22 o 115.223 2.5349 111.963 86.100  86.100  116.733  8.2085  151.381  8.2085  0.30   4.35   1.20  -0.16  -15.03506      5.069752 
1 1 1 -18 14 23 f 118.285 2.8024 115.300 308.400 308.400 152.192  9.3539  130.096  9.3539  0.22   -0.28  0.01  0.02   9.340286       5.604876 
1 1 1 -18 14 24 o 81.648  2.9783 78.698  310.700 310.700 84.281   6.7291  52.115   6.7291  2.18   -2.53  0.07  0.48   19.69808       5.956639 
1 1 1 -18 14 25 o 21.813  7.9334 13.618  0.0000  0.0000  4.1043   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 14 26 o 90.345  2.8860 87.867  228.700 228.700 63.425   7.2063  103.895  7.2063  -2.70  -3.08  0.07  -0.54  -22.39740      5.772040 
1 1 1 -18 14 27 o 50.711  4.6114 47.932  0.0000  0.0000  26.057   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 14 28 o 57.535  4.4377 54.153  0.0000  0.0000  33.550   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 14 29 o 62.375  4.9732 57.784  0.0000  0.0000  39.563   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 14 30 o 32.317  9.1253 28.184  0.0000  0.0000  11.454   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 14 31 o 59.097  6.3393 54.096  0.0000  0.0000  36.032   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 14 32 o 45.425  8.4060 40.288  0.0000  0.0000  22.430   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 15 1  o 23.865  6.0805 10.114  0.0000  0.0000  5.9655   2.9112  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 15 2  o 92.760  2.0155 87.368  3.0000  3.0000  98.598   5.2496  74.640   5.2496  2.56   0.13   -0.56 -0.06  12.91369       4.031005 
1 1 1 -18 15 3  o 52.446  2.0834 43.866  172.200 172.200 32.643   3.0543  22.908   3.0543  -0.82  0.11   -0.11 0.03   9.281601       4.166728 
1 1 1 -18 15 4  o 140.575 1.7645 137.019 154.300 154.300 200.632  7.0154  195.191  7.0154  -0.13  0.06   -0.05 0.06   1.935089       3.529079 
1 1 1 -18 15 5  o 136.367 1.9064 132.922 34.300  34.300  179.729  7.3495  192.949  7.3495  0.29   0.20   -0.03 -0.07  -4.847076      3.812777 
1 1 1 -18 15 6  o 125.748 1.7579 122.017 7.1000  7.1000  155.962  6.2519  160.782  6.2519  0.47   0.06   -0.80 -0.20  -1.916595      3.515862 
1 1 1 -18 15 7  o 56.636  1.8798 51.585  125.900 125.900 30.114   3.0066  34.218   3.0066  -0.33  0.45   0.10  0.31   -3.623375      3.759558 
1 1 1 -18 15 8  o 102.543 1.7376 99.199  70.300  70.300  85.187   4.9633  127.566  4.9633  0.80   2.25   0.14  -0.11  -20.66409      3.475176 
1 1 1 -18 15 9  o 166.725 2.0366 162.684 154.200 154.200 263.246  9.5925  294.362  9.5925  -1.57  0.76   -0.31 0.40   -9.331558      4.073127 
1 1 1 -18 15 10 o 42.990  2.5995 34.738  358.400 358.400 28.157   2.9112  10.929   2.9112  2.85   -0.08  -0.35 0.02   20.03774       5.199049 
1 1 1 -18 15 11 o 48.199  2.4510 43.613  72.400  72.400  23.862   3.3407  22.764   3.3407  0.04   0.12   0.15  -0.11  1.138664       4.901990 
1 1 1 -18 15 12 o 105.581 1.7493 102.353 246.900 246.900 100.173  5.2019  123.796  5.2019  -0.83  -1.94  0.33  -0.34  -11.18734      3.498583 
1 1 1 -18 15 13 o 43.399  3.2720 37.891  296.500 296.500 12.026   3.7702  27.441   3.7702  1.24   -2.48  0.31  0.41   -17.75938      6.544029 
1 1 1 -18 15 14 o 86.048  2.0193 82.433  135.400 135.400 86.524   4.8679  62.900   4.8679  -1.53  1.51   -0.01 0.35   13.72693       4.038615 
1 1 1 -18 15 15 o 122.688 1.9570 119.599 154.600 154.600 162.357  6.7768  139.927  6.7768  -0.51  0.24   -0.03 0.04   9.141159       3.913914 
1 1 1 -18 15 16 o 148.720 2.2074 144.920 48.900  48.900  190.705  9.2107  255.610  9.2107  2.03   2.33   0.04  -0.30  -21.82115      4.414896 
1 1 1 -18 15 17 f 153.867 2.1614 150.081 91.100  91.100  229.123  9.4016  246.304  9.4016  -0.02  0.88   0.37  0.01   -5.582962      4.322741 
1 1 1 -18 15 18 o 67.240  2.8337 63.699  97.700  97.700  27.823   5.0110  67.482   5.0110  -0.59  4.34   0.39  0.11   -29.49043      5.667443 
1 1 1 -18 15 19 o 58.451  2.8579 53.208  69.700  69.700  34.266   4.7247  34.552   4.7247  0.01   0.03   0.18  -0.15  -0.2449532     5.715719 
1 1 1 -18 15 20 o 120.917 2.1148 117.771 335.600 335.600 161.641  7.2063  132.721  7.2063  1.50   -0.68  -0.16 0.18   11.95895       4.229666 
1 1 1 -18 15 21 o 64.291  2.9954 58.614  119.300 119.300 44.049   5.4405  39.420   5.4405  -0.04  0.08   0.01  0.01   3.600204       5.990815 
1 1 1 -18 15 22 o 112.075 2.6949 109.325 222.100 222.100 126.421  8.5426  126.660  8.5426  -0.01  -0.01  -0.03 -0.31  -0.1064529     5.389741 
1 1 1 -18 15 23 o 65.819  5.1480 62.300  0.0000  0.0000  44.002   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 15 24 f 118.657 2.5761 115.638 272.400 272.400 135.250  8.6381  148.804  8.6381  0.03   -0.83  0.31  0.03   -5.711288      5.152118 
1 1 1 -18 15 25 o 108.048 2.6089 105.201 218.700 218.700 114.108  7.9699  121.553  7.9699  -0.34  -0.27  -0.05 -0.23  -3.445190      5.217788 
1 1 1 -18 15 26 o 82.724  4.0672 79.992  0.0000  0.0000  69.200   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 15 27 o 188.929 3.7512 184.147 0.0000  0.0000  360.508  14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 15 28 o 24.296  8.2770 12.519  0.0000  0.0000  5.8701   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 15 29 o 96.057  5.3409 91.778  0.0000  0.0000  94.351   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 15 30 o 69.844  5.1247 65.996  0.0000  0.0000  49.872   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 16 1  o 225.515 2.7162 219.908 54.300  54.300  503.632  17.324  518.140  17.324  0.24   0.33   0.09  -0.27  -3.216660      5.432349 
1 1 1 -18 16 2  o 223.912 2.9230 218.134 227.900 227.900 544.150  18.469  465.358  18.469  -1.67  -1.85  0.04  -0.38  17.59450       5.846041 
1 1 1 -18 16 3  o 42.690  2.3198 35.657  62.200  62.200  23.719   2.7203  13.554   2.7203  0.28   0.53   0.02  -0.03  11.90577       4.639564 
1 1 1 -18 16 4  o 83.234  1.8653 78.650  87.600  87.600  67.911   4.3906  70.966   4.3906  0.01   0.32   0.42  -0.04  -1.834801      3.730694 
1 1 1 -18 16 5  o 48.809  2.1112 43.534  218.300 218.300 22.573   2.9112  25.246   2.9112  -0.31  -0.25  -0.07 -0.31  -2.737774      4.222473 
1 1 1 -18 16 6  o 107.234 1.6685 103.066 134.900 134.900 111.674  5.0588  118.785  5.0588  -0.26  0.26   0.00  0.16   -3.315605      3.336971 
1 1 1 -18 16 7  o 122.649 1.8022 117.556 189.000 189.000 150.522  6.2519  150.999  6.2519  -0.02  -0.00  -0.10 -0.03  -0.1945648     3.604386 
1 1 1 -18 16 8  o 106.053 1.7825 102.420 249.500 249.500 109.336  5.3451  116.160  5.3451  -0.18  -0.48  0.26  -0.22  -3.217522      3.565078 
1 1 1 -18 16 9  o 105.537 1.9235 101.908 283.000 283.000 102.655  5.7269  121.076  5.7269  0.09   -0.41  0.03  0.01   -8.727516      3.846929 
1 1 1 -18 16 10 o 108.281 1.7540 105.120 92.300  92.300  131.432  5.3451  104.373  5.3451  -0.13  3.32   0.94  0.07   12.49503       3.507983 
1 1 1 -18 16 11 o 86.736  1.9307 83.760  316.300 316.300 69.439   4.7247  81.704   4.7247  0.68   -0.65  -0.01 0.25   -7.070366      3.861371 
1 1 1 -18 16 12 o 131.365 2.0167 128.037 155.600 155.600 175.386  7.4927  170.900  7.4927  -0.11  0.05   -0.05 0.06   1.707458       4.033390 
1 1 1 -18 16 13 o 117.691 1.8664 114.593 211.800 211.800 147.467  6.2041  130.621  6.2041  -0.88  -0.54  -0.13 -0.26  7.157143       3.732726 
1 1 1 -18 16 14 f 158.622 2.2126 154.799 260.900 260.900 253.797  9.9266  251.554  9.9266  -0.03  -0.20  1.00  -0.33  0.7070465      4.425112 
1 1 1 -18 16 15 o 49.857  3.1567 43.776  263.900 263.900 33.311   4.2952  17.992   4.2952  -0.31  -2.91  0.63  -0.14  15.36343       6.313493 
1 1 1 -18 16 16 o 103.921 2.0191 100.695 293.400 293.400 118.069  5.9178  99.171   5.9178  0.76   -1.76  0.37  0.39   9.092865       4.038215 
1 1 1 -18 16 17 o 88.228  2.3074 85.198  313.600 313.600 93.873   5.6792  64.046   5.6792  1.80   -1.89  0.02  0.32   16.90363       4.614760 
1 1 1 -18 16 18 f 116.118 2.0548 113.318 234.700 234.700 123.796  6.7291  147.515  6.7291  -1.33  -1.88  0.21  -0.59  -10.21326      4.109627 
1 1 1 -18 16 19 o 32.800  6.4125 27.170  0.0000  0.0000  11.358   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 16 20 o 140.532 2.3902 136.995 270.900 270.900 192.567  9.4971  205.261  9.4971  0.02   -0.97  0.63  0.02   -4.516632      4.780440 
1 1 1 -18 16 21 o 86.438  2.8067 83.995  96.200  96.200  89.674   6.7768  62.423   6.7768  -0.33  3.03   0.58  0.13   15.76306       5.613470 
1 1 1 -18 16 22 o 107.128 2.9595 104.353 195.900 195.900 129.475  8.9244  103.466  8.9244  -1.17  -0.33  -0.14 -0.09  12.13947       5.919051 
1 1 1 -18 16 23 o 36.138  9.1617 26.244  0.0000  0.0000  14.317   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 16 24 o 60.318  4.4703 57.061  0.0000  0.0000  36.891   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 16 25 o 50.011  5.8210 43.796  0.0000  0.0000  25.676   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 16 26 o 39.573  8.2322 33.530  0.0000  0.0000  17.038   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 16 27 o 42.969  5.9420 34.011  0.0000  0.0000  18.994   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 17 1  o 72.774  2.6704 69.113  42.700  42.700  49.967   5.4883  56.696   5.4883  0.10   0.09   -0.00 -0.01  -4.623306      5.340765 
1 1 1 -18 17 2  o 46.721  3.0442 36.042  166.500 166.500 19.949   4.0088  24.148   4.0088  -0.80  0.19   -0.59 0.30   -4.494514      6.088384 
1 1 1 -18 17 3  o 73.842  2.2229 66.384  226.900 226.900 50.063   4.6292  59.655   4.6292  -0.41  -0.44  0.01  -0.13  -6.495346      4.445836 
1 1 1 -18 17 4  o 47.878  2.0088 42.130  235.900 235.900 22.764   2.7203  23.242   2.7203  -0.05  -0.07  0.15  -0.36  -0.4983864     4.017680 
1 1 1 -18 17 5  o 173.326 2.1907 168.975 257.000 257.000 295.651  10.738  307.725  10.738  -0.12  -0.51  0.26  -0.13  -3.483078      4.381341 
1 1 1 -18 17 6  o 171.417 1.9807 167.412 132.700 132.700 311.113  9.5925  278.995  9.5925  -1.91  2.07   0.09  1.07   9.368454       3.961413 
1 1 1 -18 17 7  o 113.744 1.9434 110.761 287.300 287.300 128.091  6.2519  131.528  6.2519  0.03   -0.09  0.04  0.03   -1.510468      3.886817 
1 1 1 -18 17 8  o 95.400  1.7815 91.827  160.900 160.900 104.325  4.7724  79.079   4.7724  -2.38  0.83   -0.32 0.25   13.23170       3.562957 
1 1 1 -18 17 9  o 81.880  2.0815 77.388  76.600  76.600  66.289   4.8201  68.341   4.8201  0.04   0.16   0.19  -0.09  -1.253128      4.162958 
1 1 1 -18 17 10 o 131.534 1.9502 128.269 105.800 105.800 169.945  7.2541  177.390  7.2541  -0.11  0.40   0.21  0.13   -2.830048      3.900342 
1 1 1 -18 17 11 o 31.232  3.9730 25.227  0.0000  0.0000  9.8312   2.4817  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 17 12 o 108.840 2.0052 105.804 296.900 296.900 129.189  6.1564  109.097  6.1564  0.79   -1.56  0.25  0.34   9.229988       4.010471 
1 1 1 -18 17 13 o 29.056  5.3761 21.916  0.0000  0.0000  8.8290   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 17 14 o 115.961 1.9825 113.029 126.400 126.400 125.848  6.4905  144.556  6.4905  -0.24  0.33   0.01  0.03   -8.066422      3.964948 
1 1 1 -18 17 15 o 47.619  3.7082 43.332  0.0000  0.0000  22.860   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 17 16 o 63.906  2.9069 59.652  270.600 270.600 29.303   5.0588  55.217   5.0588  0.02   -1.72  0.12  0.00   -20.27525      5.813704 
1 1 1 -18 17 17 o 113.778 2.2884 110.693 252.900 252.900 105.613  7.2541  157.537  7.2541  -1.43  -4.66  0.50  -0.34  -22.81802      4.576876 
1 1 1 -18 17 18 o 89.105  2.3711 86.440  285.900 285.900 74.688   5.9655  85.474   5.9655  0.23   -0.81  0.22  0.14   -6.052216      4.742226 
1 1 1 -18 17 19 o 143.291 2.3568 139.822 320.200 320.200 197.960  9.5448  215.999  9.5448  0.97   -0.81  -0.10 0.54   -6.294815      4.713559 
1 1 1 -18 17 20 o 123.909 2.6901 120.776 353.800 353.800 142.075  9.4016  168.561  9.4016  0.37   -0.04  -0.02 0.00   -10.68807      5.380219 
1 1 1 -18 17 21 o 94.597  3.8090 92.080  0.0000  0.0000  90.437   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 17 22 o 33.282  7.9782 23.426  0.0000  0.0000  12.074   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 17 23 o 96.538  3.1391 94.094  0.0000  0.0000  93.921   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 17 24 o 61.269  4.4010 55.527  0.0000  0.0000  38.132   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 18 1  o 58.422  2.8657 55.759  38.000  38.000  40.900   4.6770  28.491   4.6770  0.62   0.49   -0.02 -0.09  10.61942       5.731354 
1 1 1 -18 18 2  o 34.563  4.5566 31.072  0.0000  0.0000  12.074   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 18 3  o 57.660  2.1448 54.191  266.100 266.100 24.435   3.3884  43.763   3.3884  -0.26  -3.85  0.66  -0.09  -16.76061      4.289629 
1 1 1 -18 18 4  o 70.111  1.7584 66.763  351.600 351.600 46.960   3.4839  51.733   3.4839  0.59   -0.09  -0.32 0.10   -3.403450      3.516750 
1 1 1 -18 18 5  o 122.336 1.8149 119.204 122.100 122.100 166.939  6.2519  134.343  6.2519  -0.67  1.07   0.04  0.09   13.32214       3.629707 
1 1 1 -18 18 6  o 101.730 1.8576 99.249  232.400 232.400 103.991  5.3451  103.800  5.3451  -0.01  -0.02  0.13  -0.48  0.9382629E-01  3.715282 
1 1 1 -18 18 7  o 29.845  3.5179 18.841  0.0000  0.0000  8.9721   2.0999  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 18 8  o 53.758  2.3371 49.592  106.700 106.700 25.485   3.5316  32.930   3.5316  -0.27  0.89   0.20  0.13   -6.924461      4.674254 
1 1 1 -18 18 9  o 95.132  1.8282 91.992  109.600 109.600 86.906   4.9156  94.923   4.9156  -0.34  0.96   0.51  0.42   -4.213966      3.656402 
1 1 1 -18 18 10 f 133.861 2.0552 130.552 17.600  17.600  185.360  7.7790  174.956  7.7790  0.57   0.18   -0.24 -0.17  3.886047       4.110477 
1 1 1 -18 18 11 f 138.609 2.0816 135.085 240.500 240.500 191.898  8.1608  194.428  8.1608  -0.05  -0.09  0.07  -0.12  -0.9124146     4.163280 
1 1 1 -18 18 12 o 37.158  3.7889 30.193  0.0000  0.0000  13.935   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 18 13 o 71.276  2.2646 68.010  109.100 109.100 66.002   4.4383  38.179   4.4383  -1.34  3.89   0.46  0.36   19.51784       4.529110 
1 1 1 -18 18 14 o 82.548  2.2149 76.065  348.500 348.500 62.328   5.1542  75.165   5.1542  0.35   -0.07  -0.02 0.01   -7.775955      4.429816 
1 1 1 -18 18 15 o 36.161  4.0252 30.804  0.0000  0.0000  13.220   2.9112  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 18 16 o 158.946 2.1879 154.935 350.700 350.700 245.063  9.8312  263.771  9.8312  0.38   -0.06  -0.05 0.02   -5.884949      4.375851 
1 1 1 -18 18 17 o 98.135  2.4588 95.516  237.300 237.300 98.025   6.8245  96.355   6.8245  -0.03  -0.05  0.03  -0.06  0.8510513      4.917544 
1 1 1 -18 18 18 o 107.532 2.4478 104.793 81.800  81.800  117.163  7.4450  116.304  7.4450  0.00   0.02   0.04  -0.01  0.3994293      4.895675 
1 1 1 -18 18 19 o 120.071 2.3329 116.958 129.600 129.600 143.554  7.9222  147.277  7.9222  -0.13  0.16   0.04  0.22   -1.550117      4.665720 
1 1 1 -18 18 20 o 60.441  6.3168 56.392  0.0000  0.0000  37.702   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 18 21 o 24.654  10.070 4.5317  0.0000  0.0000  3.3884   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 19 1  o 40.849  4.2643 34.410  0.0000  0.0000  16.894   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 19 2  o 86.904  2.1019 84.151  307.000 307.000 82.085   5.1542  70.107   5.1542  0.50   -0.66  0.05  0.17   6.891953       4.203704 
1 1 1 -18 19 3  o 102.502 1.8439 99.943  61.200  61.200  103.418  5.3451  107.713  5.3451  0.09   0.17   0.05  -0.08  -2.095161      3.687872 
1 1 1 -18 19 4  o 58.273  2.3835 54.989  272.000 272.000 41.615   3.8657  27.537   3.8657  0.05   -1.30  0.16  0.01   12.07994       4.767097 
1 1 1 -18 19 5  o 138.123 1.8829 134.563 285.900 285.900 200.918  7.3495  182.688  7.3495  0.24   -0.85  0.18  0.11   6.599396       3.765728 
1 1 1 -18 19 6  o 29.737  4.6541 19.595  0.0000  0.0000  8.9721   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 19 7  o 69.852  2.1389 67.151  344.000 344.000 60.228   4.1520  39.086   4.1520  1.57   -0.45  -0.12 0.08   15.13335       4.277844 
1 1 1 -18 19 8  o 114.059 2.1308 111.187 243.200 243.200 127.376  6.8723  134.486  6.8723  -0.17  -0.33  0.11  -0.14  -3.117188      4.261627 
1 1 1 -18 19 9  o 75.805  2.1835 72.223  238.700 238.700 54.930   4.6770  60.848   4.6770  -0.15  -0.25  0.03  -0.06  -3.903282      4.366976 
1 1 1 -18 19 10 o 53.682  2.6761 48.226  236.800 236.800 23.910   4.0088  34.839   4.0088  -0.69  -1.06  0.09  -0.21  -10.17919      5.352254 
1 1 1 -18 19 11 o 75.851  2.2101 72.313  161.800 161.800 63.712   4.7247  52.496   4.7247  -1.01  0.33   -0.21 0.16   7.392899       4.420223 
1 1 1 -18 19 12 o 76.964  2.2801 74.451  336.400 336.400 59.035   4.9633  60.419   4.9633  0.05   -0.02  -0.03 0.03   -0.8991165     4.560247 
1 1 1 -18 19 13 o 62.091  2.8439 57.708  0.0000  0.0000  38.800   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 19 14 f 87.766  3.7520 84.767  0.0000  0.0000  77.886   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 19 15 o 40.904  5.7753 32.673  0.0000  0.0000  17.181   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 19 16 o 79.378  3.6374 76.246  0.0000  0.0000  63.712   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 20 1  o 77.493  4.0954 74.874  0.0000  0.0000  60.848   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 20 2  o 55.737  5.2231 49.883  0.0000  0.0000  31.737   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 20 3  o 115.995 3.1886 113.057 0.0000  0.0000  135.632  7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 20 4  o 90.531  3.1629 84.765  0.0000  0.0000  82.610   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 20 5  o 50.160  3.7106 41.202  0.0000  0.0000  25.437   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 20 6  o 100.370 3.2571 96.369  0.0000  0.0000  101.605  6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 20 7  o 46.146  9.5293 41.908  0.0000  0.0000  23.576   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 20 8  o 61.701  6.3812 58.452  0.0000  0.0000  39.372   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -18 20 9  o 153.141 3.6929 149.263 0.0000  0.0000  237.284  11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 0  1  o 131.776 4.8674 123.429 0.0000  0.0000  174.432  12.790  174.432  12.790  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  2  o 217.422 4.9555 216.005 0.0000  0.0000  473.661  21.524  473.661  21.524  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  3  o 56.608  2.6683 20.717  0.0000  0.0000  32.261   3.0066  32.261   3.0066  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  4  f 364.364 6.9410 364.364 0.0000  0.0000  1330.21  50.540  1330.21  50.540  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  5  o 516.958 8.4058 516.958 0.0000  0.0000  2678.08  86.858  2678.08  86.858  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  6  o 355.076 5.9781 355.076 0.0000  0.0000  1262.73  42.427  1262.73  42.427  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  7  o 145.469 2.8731 143.077 0.0000  0.0000  211.895  8.3517  211.895  8.3517  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  8  o 101.614 2.8464 62.232  0.0000  0.0000  103.513  5.7746  103.513  5.7746  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  9  o 82.199  2.5309 80.345  0.0000  0.0000  67.768   4.1520  67.768   4.1520  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  10 o 553.049 8.2451 553.049 0.0000  0.0000  3065.22  91.153  3065.22  91.153  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  11 o 545.781 7.9654 545.781 0.0000  0.0000  2984.95  86.906  2984.95  86.906  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  12 o 491.353 7.0888 491.353 0.0000  0.0000  2418.80  69.629  2418.80  69.629  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  13 o 441.532 6.5100 441.532 0.0000  0.0000  1953.01  57.460  1953.01  57.460  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  14 o 184.031 3.3868 183.551 0.0000  0.0000  339.127  12.456  339.127  12.456  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  15 o 295.197 5.0879 295.197 0.0000  0.0000  872.873  30.018  872.873  30.018  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  16 o 150.140 3.4688 150.137 0.0000  0.0000  225.878  10.404  225.878  10.404  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  17 o 21.390  9.0146 6.8192  0.0000  0.0000  6.4905   3.8657  6.4905   3.8657  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  18 o 193.233 3.8810 193.233 0.0000  0.0000  374.061  14.985  374.061  14.985  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  19 o 80.970  3.0151 78.312  0.0000  0.0000  65.859   4.8679  65.859   4.8679  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  20 o 204.875 3.7415 204.875 0.0000  0.0000  420.449  15.319  420.449  15.319  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  21 o 140.764 3.2586 140.687 0.0000  0.0000  198.580  9.1630  198.580  9.1630  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  22 o 72.089  3.8294 69.760  0.0000  0.0000  52.449   5.4883  52.449   5.4883  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  23 o 183.199 3.5980 183.199 0.0000  0.0000  336.264  13.172  336.264  13.172  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  24 o 182.983 3.7331 182.983 0.0000  0.0000  335.548  13.649  335.548  13.649  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  25 o 204.084 3.8147 204.084 0.0000  0.0000  417.347  15.558  417.347  15.558  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  26 f 14.884  9.6711 2.9517  0.0000  0.0000  0.0000   6.6814  0.0000   6.6814  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  27 o 149.033 3.8002 149.033 0.0000  0.0000  222.776  11.311  222.776  11.311  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  28 o 235.786 4.2536 235.786 0.0000  0.0000  557.226  20.044  557.226  20.044  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  29 o 136.125 3.8105 136.125 0.0000  0.0000  185.933  10.356  185.933  10.356  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  30 o 39.852  12.282 23.536  0.0000  0.0000  19.949   8.5426  19.949   8.5426  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  31 o 66.187  6.3447 64.350  0.0000  0.0000  45.147   8.2563  45.147   8.2563  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  32 o 66.750  5.8779 58.884  0.0000  0.0000  45.720   7.7313  45.720   7.7313  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  33 o 139.635 5.0212 139.635 0.0000  0.0000  196.241  13.983  196.241  13.983  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  34 o 27.056  14.618 21.835  0.0000  0.0000  10.833   10.881  10.833   10.881  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  35 o 44.743  14.808 42.921  0.0000  0.0000  26.105   11.740  26.105   11.740  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  36 o 99.534  7.1215 99.533  0.0000  0.0000  101.366  14.031  101.366  14.031  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  37 o 165.964 10.820 165.964 0.0000  0.0000  284.817  35.602  284.817  35.602  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  38 o 24.236  16.255 22.177  0.0000  0.0000  -4.2952  21.333  -4.2952  21.333  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  39 o 75.285  15.801 61.893  0.0000  0.0000  66.241   20.951  66.241   20.951  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -17 0  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 0  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 0  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 0  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 1  1  o 306.754 2.9651 287.603 197.200 197.200 958.872  25.723  924.415  25.723  -1.18  -0.37  -0.90 -0.62  5.616364       5.930295 
1 1 1 -17 1  2  o 161.524 2.0483 147.583 270.300 270.300 269.832  9.3539  252.270  9.3539  0.00   -0.85  0.43  0.00   5.436508       4.096633 
1 1 1 -17 1  3  o 525.879 4.7785 511.615 286.900 286.900 2835.57  71.061  2705.29  71.061  0.56   -1.86  0.74  0.50   12.38751       9.556996 
1 1 1 -17 1  4  o 180.363 1.9472 165.973 103.100 103.100 311.591  9.9266  339.509  9.9266  -0.35  1.49   0.61  0.30   -7.739532      3.894372 
1 1 1 -17 1  5  o 648.865 5.5831 631.232 329.400 329.400 4523.05  102.273 3927.79  102.273 7.13   -4.22  -0.70 1.28   45.86938       11.16617 
1 1 1 -17 1  6  o 64.474  1.5385 22.459  179.200 179.200 49.824   2.7680  34.075   2.7680  -1.65  0.02   -0.29 0.01   12.21339       3.076938 
1 1 1 -17 1  7  o 239.111 2.0470 231.713 189.900 189.900 556.510  13.840  587.579  13.840  -0.88  -0.15  -0.32 -0.11  -6.496628      4.093931 
1 1 1 -17 1  8  o 246.477 1.9238 239.432 139.100 139.100 618.075  13.410  597.410  13.410  -0.99  0.86   -0.24 1.68   4.191956       3.847694 
1 1 1 -17 1  9  o 44.629  1.7139 17.970  132.400 132.400 22.812   2.1476  17.228   2.1476  -1.37  1.50   0.15  1.69   6.255714       3.427846 
1 1 1 -17 1  10 o 257.250 2.0155 250.815 262.500 262.500 629.003  14.651  695.865  14.651  -0.38  -2.90  0.87  -0.23  -12.99542      4.031078 
1 1 1 -17 1  11 o 402.995 3.0372 393.105 122.600 122.600 1688.72  34.600  1563.34  34.600  -1.70  2.65   0.39  0.85   15.55490       6.074407 
1 1 1 -17 1  12 o 93.002  1.5643 82.022  7.8000  7.8000  104.182  4.0565  70.488   4.0565  8.69   1.18   -2.24 -0.62  18.11423       3.128507 
1 1 1 -17 1  13 o 137.774 1.4711 123.872 54.800  54.800  199.821  5.7269  180.158  5.7269  0.28   0.40   0.02  -0.04  7.135712       2.942202 
1 1 1 -17 1  14 o 157.452 1.5521 151.850 114.600 114.600 218.195  6.8723  279.663  6.8723  -3.23  7.06   1.03  1.19   -19.51982      3.104148 
1 1 1 -17 1  15 o 246.564 2.2930 240.538 258.500 258.500 623.802  15.988  593.067  15.988  -0.25  -1.23  0.48  -0.20  6.232529       4.586081 
1 1 1 -17 1  16 o 276.685 2.4117 268.229 248.500 248.500 844.621  18.803  691.570  18.803  -3.80  -9.65  1.37  -1.28  27.65802       4.823489 
1 1 1 -17 1  17 o 203.703 1.9714 196.928 59.000  59.000  411.763  11.358  418.636  11.358  0.20   0.33   0.27  -0.51  -1.686844      3.942879 
1 1 1 -17 1  18 o 260.840 2.2900 254.408 294.300 294.300 685.938  16.894  675.964  16.894  0.11   -0.25  0.17  0.20   1.911957       4.579940 
1 1 1 -17 1  19 o 153.521 1.7040 146.292 308.800 308.800 229.314  7.3972  242.391  7.3972  0.10   -0.13  0.00  0.01   -4.258820      3.408089 
1 1 1 -17 1  20 o 174.045 1.6482 170.256 218.200 218.200 299.087  8.1131  307.104  8.1131  -0.54  -0.43  -0.22 -0.89  -2.303329      3.296396 
1 1 1 -17 1  21 o 207.510 1.8784 201.700 272.000 272.000 426.749  11.024  435.148  11.024  0.01   -0.31  0.27  0.02   -2.023865      3.756743 
1 1 1 -17 1  22 f 272.376 2.2921 265.873 297.100 297.100 741.250  17.658  744.257  17.658  0.07   -0.13  0.54  0.75   -0.5519104     4.584117 
1 1 1 -17 1  23 o 146.117 1.6417 141.980 67.000  67.000  225.687  6.7768  201.921  6.7768  0.37   0.88   0.11  -0.11  8.132721       3.283332 
1 1 1 -17 1  24 o 118.565 1.6716 114.674 330.800 330.800 126.660  5.5837  155.437  5.5837  4.18   -2.33  -0.91 1.47   -12.13574      3.343158 
1 1 1 -17 1  25 f 92.566  1.6780 88.318  180.400 180.400 82.372   4.3906  89.196   4.3906  -0.94  -0.01  -0.72 -0.01  -3.686310      3.355961 
1 1 1 -17 1  26 o 121.765 1.9817 117.769 152.100 152.100 150.665  6.8245  146.227  6.8245  -0.09  0.05   -0.02 0.03   1.822510       3.963453 
1 1 1 -17 1  27 o 231.188 2.1749 225.527 332.700 332.700 536.180  14.222  534.271  14.222  0.08   -0.04  -0.32 0.45   0.4128571      4.349844 
1 1 1 -17 1  28 o 34.185  4.6913 23.315  136.700 136.700 10.452   4.4383  13.601   4.4383  -0.32  0.30   -0.01 0.22   -5.194780      9.382520 
1 1 1 -17 1  29 f 110.150 2.0526 105.537 49.000  49.000  121.315  6.3950  121.649  6.3950  0.02   0.03   0.09  -0.63  -0.1516418     4.105270 
1 1 1 -17 1  30 o 191.556 2.3458 186.807 106.900 106.900 347.288  12.695  388.474  12.695  -0.63  2.08   0.47  0.32   -10.75032      4.691595 
1 1 1 -17 1  31 o 90.081  2.6449 84.559  202.700 202.700 94.064   6.6814  69.534   6.6814  -2.55  -1.06  -0.50 -0.50  13.61559       5.289817 
1 1 1 -17 1  32 o 183.485 2.2728 178.883 92.200  92.200  323.903  11.788  350.963  11.788  -0.02  0.53   0.08  0.01   -7.373795      4.545514 
1 1 1 -17 1  33 o 126.807 2.7567 123.504 89.400  89.400  169.086  9.8789  153.719  9.8789  0.00   0.35   0.06  -0.00  6.059242       5.513418 
1 1 1 -17 1  34 o 87.950  3.3228 83.384  257.000 257.000 64.141   8.1608  92.680   8.1608  -0.26  -1.12  0.10  -0.05  -16.22465      6.645623 
1 1 1 -17 1  35 o 71.684  6.1582 65.492  0.0000  0.0000  51.924   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 1  36 o 170.673 2.7626 166.222 95.800  95.800  311.829  13.315  274.223  13.315  -0.14  1.37   0.27  0.06   11.01715       5.525106 
1 1 1 -17 1  37 o 91.658  5.7274 87.574  0.0000  0.0000  85.044   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 1  38 o 72.965  7.9796 66.168  0.0000  0.0000  54.692   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 1  39 o 47.221  16.118 41.114  0.0000  0.0000  24.482   18.278  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 1  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 1  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 1  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 1  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 1  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 2  1  o 487.362 4.4353 474.655 149.400 149.400 2265.94  61.087  2494.20  61.087  -2.20  1.30   -0.19 0.35   -23.41833      8.870678 
1 1 1 -17 2  2  o 211.665 2.4435 199.716 103.800 103.800 398.114  14.556  501.294  14.556  -1.72  6.99   1.51  0.79   -24.37332      4.886909 
1 1 1 -17 2  3  o 613.321 5.2959 598.058 15.300  15.300  3790.63  91.869  3748.73  91.869  0.33   0.09   -0.36 -0.21  3.415955       10.59181 
1 1 1 -17 2  4  o 260.435 2.4471 249.637 250.800 250.800 727.363  17.992  631.485  17.992  -1.20  -3.44  0.60  -0.48  18.40724       4.894166 
1 1 1 -17 2  5  o 69.100  1.5740 44.574  80.400  80.400  54.596   3.0543  41.377   3.0543  0.51   2.98   1.50  -0.52  9.565498       3.148082 
1 1 1 -17 2  6  o 610.822 4.7985 595.431 134.600 134.600 3790.63  82.897  3686.02  82.897  -0.91  0.92   0.01  0.83   8.563171       9.597097 
1 1 1 -17 2  7  o 262.676 2.1959 254.216 108.800 108.800 747.980  16.274  634.873  16.274  -1.43  4.20   0.62  0.48   21.52960       4.391891 
1 1 1 -17 2  8  o 302.852 2.4923 296.674 112.400 112.400 959.970  21.333  876.357  21.333  -1.43  3.48   1.05  1.04   13.80420       4.984691 
1 1 1 -17 2  9  o 344.392 2.6409 335.652 274.700 274.700 1201.21  25.723  1172.44  25.723  0.04   -0.54  0.34  0.06   4.178040       5.281806 
1 1 1 -17 2  10 o 304.541 2.3837 296.573 332.300 332.300 963.215  20.521  893.299  20.521  1.07   -0.56  -0.12 0.18   11.47888       4.767345 
1 1 1 -17 2  11 o 166.667 1.5552 158.363 105.500 105.500 249.788  7.3018  307.391  7.3018  -2.08  7.51   1.73  1.04   -17.28088      3.110406 
1 1 1 -17 2  12 o 94.267  1.3605 89.156  304.200 304.200 90.294   3.6270  87.478   3.6270  0.38   -0.56  0.70  1.78   1.493477       2.720926 
1 1 1 -17 2  13 o 122.901 1.4829 109.913 216.400 216.400 153.624  5.1542  148.565  5.1542  -0.13  -0.09  -0.02 -0.05  2.058060       2.965757 
1 1 1 -17 2  14 o 298.487 2.4483 290.866 284.800 284.800 915.348  20.665  868.101  20.665  0.15   -0.57  0.06  0.04   7.914368       4.896649 
1 1 1 -17 2  15 o 297.120 2.4419 289.739 350.800 350.800 881.416  20.521  885.616  20.521  0.10   -0.02  -0.25 0.08   -0.7067261     4.883821 
1 1 1 -17 2  16 f 224.454 2.0222 218.837 308.100 308.100 499.719  12.838  508.500  12.838  0.10   -0.13  0.02  0.08   -1.956131      4.044460 
1 1 1 -17 2  17 o 308.784 2.5638 300.832 72.700  72.700  923.318  22.383  986.075  22.383  0.43   1.39   0.24  -0.16  -10.16193      5.127628 
1 1 1 -17 2  18 o 251.188 2.1699 244.696 93.000  93.000  642.128  15.415  620.843  15.415  -0.02  0.42   0.12  0.01   4.236862       4.339824 
1 1 1 -17 2  19 o 350.125 2.8964 341.249 30.000  30.000  1241.40  28.682  1214.20  28.682  0.18   0.11   -0.02 -0.04  3.884735       5.792870 
1 1 1 -17 2  20 o 250.406 2.0907 243.925 90.800  90.800  658.067  14.794  597.887  14.794  -0.02  1.71   0.24  0.01   12.01648       4.181330 
1 1 1 -17 2  21 o 347.873 2.6876 339.695 80.400  80.400  1240.54  26.439  1183.94  26.439  0.43   2.51   1.37  -0.48  8.135254       5.375281 
1 1 1 -17 2  22 o 55.646  2.1554 40.085  68.900  68.900  29.303   3.3884  32.739   3.3884  0.01   0.03   0.00  -0.00  -3.087509      4.310730 
1 1 1 -17 2  23 o 212.654 1.9447 207.284 256.500 256.500 437.916  11.692  467.600  11.692  -0.31  -1.28  0.39  -0.20  -6.979507      3.889471 
1 1 1 -17 2  24 o 103.742 1.8348 99.298  279.300 279.300 123.176  5.3451  93.301   5.3451  0.58   -3.51  0.68  0.23   14.39882       3.669658 
1 1 1 -17 2  25 o 249.118 2.1551 243.189 91.200  91.200  597.076  15.176  646.184  15.176  -0.05  2.51   0.84  0.03   -9.856384      4.310218 
1 1 1 -17 2  26 o 149.921 1.8458 145.562 283.600 283.600 227.071  7.8267  222.919  7.8267  0.04   -0.19  0.20  0.10   1.384720       3.691633 
1 1 1 -17 2  27 o 266.164 2.3400 259.389 254.800 254.800 731.228  17.610  688.229  17.610  -0.59  -2.17  0.92  -0.54  8.077637       4.680049 
1 1 1 -17 2  28 o 57.134  2.8501 50.589  280.800 280.800 28.969   4.5815  36.700   4.5815  0.13   -0.68  0.16  0.06   -6.765980      5.700160 
1 1 1 -17 2  29 o 63.705  3.1747 46.849  190.300 190.300 46.531   5.6792  35.268   5.6792  -0.61  -0.11  -0.08 -0.03  8.839893       6.349440 
1 1 1 -17 2  30 o 114.450 2.3894 110.886 279.800 279.800 126.755  7.7313  135.775  7.7313  0.06   -0.35  0.11  0.04   -3.940514      4.778757 
1 1 1 -17 2  31 o 145.880 2.2572 142.162 92.000  92.000  222.871  9.3062  203.734  9.3062  -0.02  0.69   0.17  0.01   6.559280       4.514301 
1 1 1 -17 2  32 o 71.955  3.5643 67.218  118.000 118.000 51.972   7.2541  52.067   7.2541  -0.00  0.00   0.01  0.02   -0.6632996E-01 7.128649 
1 1 1 -17 2  33 o 134.408 2.4991 130.048 63.100  63.100  186.887  9.4971  175.481  9.4971  0.23   0.46   0.15  -0.20  4.243057       4.998182 
1 1 1 -17 2  34 o 97.514  3.0460 93.747  85.300  85.300  97.739   8.3994  93.348   8.3994  0.00   0.06   0.01  -0.00  2.251266       6.091914 
1 1 1 -17 2  35 o 90.232  3.3295 87.427  61.900  61.900  84.233   8.4949  79.651   8.4949  0.09   0.17   0.07  -0.10  2.538727       6.659006 
1 1 1 -17 2  36 o 204.011 3.3049 198.880 103.300 103.300 445.838  19.042  393.485  19.042  -0.23  0.95   0.11  0.06   12.83101       6.609774 
1 1 1 -17 2  37 o 52.028  7.9344 43.634  0.0000  0.0000  27.728   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 2  38 o 37.879  13.789 26.478  0.0000  0.0000  13.554   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 2  39 o 126.415 10.608 123.216 0.0000  0.0000  168.800  26.821  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 2  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 2  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 2  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 2  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 2  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 3  1  o 284.228 3.3247 276.756 177.700 177.700 866.717  26.678  752.466  26.678  -3.11  0.13   -0.59 0.05   20.09857       6.649396 
1 1 1 -17 3  2  o 580.107 5.2588 565.440 58.200  58.200  3375.91  86.285  3369.84  86.285  0.01   0.02   0.02  -0.04  0.5223999      10.51751 
1 1 1 -17 3  3  o 148.066 1.6866 138.463 188.600 188.600 221.488  7.0632  217.097  7.0632  -0.20  -0.03  -0.30 -0.09  1.482651       3.373229 
1 1 1 -17 3  4  o 403.080 3.5670 392.550 97.500  97.500  1724.03  40.613  1531.75  40.613  -0.36  2.71   0.33  0.09   23.85141       7.133976 
1 1 1 -17 3  5  o 340.384 3.0944 331.596 162.600 162.600 1122.71  29.780  1197.02  29.780  -1.22  0.38   -0.26 0.18   -10.91507      6.188786 
1 1 1 -17 3  6  o 198.917 1.9004 182.953 125.200 125.200 404.223  10.690  387.472  10.690  -0.36  0.50   0.12  0.35   4.210602       3.800774 
1 1 1 -17 3  7  o 371.604 3.0023 362.341 306.800 306.800 1422.75  31.546  1341.81  31.546  0.89   -1.19  0.12  0.40   10.89063       6.004590 
1 1 1 -17 3  8  o 471.111 3.6498 459.252 212.800 212.800 2249.76  48.631  2194.54  48.631  -0.28  -0.18  -0.04 -0.08  5.860321       7.299596 
1 1 1 -17 3  9  o 242.060 1.9960 234.832 238.200 238.200 620.127  13.649  553.122  13.649  -1.15  -1.85  0.19  -0.39  13.84047       3.992066 
1 1 1 -17 3  10 o 305.404 2.3432 297.335 131.400 131.400 906.853  20.235  959.970  20.235  -1.02  1.15   0.05  0.40   -8.696167      4.686477 
1 1 1 -17 3  11 o 454.106 3.3969 442.530 152.600 152.600 2116.42  43.620  2013.57  43.620  -0.70  0.37   -0.05 0.08   11.32397       6.793802 
1 1 1 -17 3  12 o 187.478 1.6841 180.105 329.700 329.700 366.760  8.9244  336.741  8.9244  1.52   -0.89  -0.25 0.44   8.005859       3.368299 
1 1 1 -17 3  13 o 205.217 1.7925 199.301 261.300 261.300 417.156  10.404  425.460  10.404  -0.07  -0.48  0.59  -0.18  -2.023224      3.584928 
1 1 1 -17 3  14 o 312.954 2.5992 305.279 37.800  37.800  958.252  23.003  1002.54  23.003  1.03   0.80   -0.12 -0.47  -7.075806      5.198434 
1 1 1 -17 3  15 f 151.544 1.5387 143.242 75.500  75.500  244.252  6.5859  215.665  6.5859  0.49   1.90   0.37  -0.21  9.431808       3.077465 
1 1 1 -17 3  16 o 368.145 2.9352 359.027 205.900 205.900 1414.83  30.543  1300.53  30.543  -2.93  -1.42  -0.44 -0.56  15.52368       5.870478 
1 1 1 -17 3  17 o 165.593 1.6215 158.686 236.800 236.800 261.242  7.5881  287.728  7.5881  -0.87  -1.33  0.16  -0.37  -7.997574      3.243079 
1 1 1 -17 3  18 o 155.429 1.6501 148.708 21.900  21.900  242.963  7.2541  240.434  7.2541  0.15   0.06   -0.29 -0.28  0.8136749      3.300184 
1 1 1 -17 3  19 o 364.079 2.9018 354.949 48.000  48.000  1361.09  29.875  1294.90  29.875  0.73   0.81   0.02  -0.23  9.090546       5.803676 
1 1 1 -17 3  20 f 211.731 1.9438 205.805 26.800  26.800  494.803  11.597  404.796  11.597  6.95   3.50   -0.90 -1.22  21.25519       3.887646 
1 1 1 -17 3  21 o 129.301 1.5726 120.051 46.900  46.900  149.997  5.7269  185.503  5.7269  1.44   1.54   0.02  -0.23  -13.73022      3.145126 
1 1 1 -17 3  22 o 177.592 1.8911 171.042 167.700 167.700 322.853  9.4971  308.536  9.4971  -0.41  0.09   -0.12 0.05   4.030930       3.782126 
1 1 1 -17 3  23 o 132.314 1.7029 123.460 59.500  59.500  157.490  6.3473  193.855  6.3473  2.63   4.46   0.77  -1.39  -13.74220      3.405851 
1 1 1 -17 3  24 o 231.451 2.0673 225.196 8.1000  8.1000  497.571  13.506  576.507  13.506  5.35   0.76   -1.22 -0.35  -17.05234      4.134606 
1 1 1 -17 3  25 o 111.296 1.8344 105.124 102.700 102.700 123.462  5.7746  124.512  5.7746  -0.02  0.10   0.50  0.24   -0.4716721     3.668873 
1 1 1 -17 3  26 o 341.612 2.8452 332.940 301.900 301.900 1152.16  27.489  1187.57  27.489  0.15   -0.24  0.02  0.04   -5.182953      5.690491 
1 1 1 -17 3  27 o 65.708  2.6131 57.975  195.500 195.500 37.368   4.8201  49.585   4.8201  -1.18  -0.33  -0.23 -0.14  -9.296658      5.226203 
1 1 1 -17 3  28 o 23.506  8.2555 4.6348  0.0000  0.0000  4.9156   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 3  29 o 106.342 2.1488 95.458  290.600 290.600 103.132  6.4428  123.844  6.4428  0.50   -1.33  0.21  0.18   -9.738541      4.297530 
1 1 1 -17 3  30 o 120.185 2.3208 114.989 183.000 183.000 134.725  7.8745  155.008  7.8745  -0.71  -0.04  -0.11 -0.01  -8.438148      4.641522 
1 1 1 -17 3  31 o 119.430 2.4890 113.988 137.400 137.400 150.474  8.3994  135.632  8.3994  -0.66  0.61   -0.03 0.34   6.213760       4.978085 
1 1 1 -17 3  32 o 42.263  7.9703 29.796  0.0000  0.0000  18.660   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 3  33 o 142.124 2.4231 137.924 241.900 241.900 195.382  9.7357  209.795  9.7357  -0.23  -0.43  0.08  -0.12  -5.070465      4.846104 
1 1 1 -17 3  34 o 82.766  3.7648 79.281  229.900 229.900 75.929   8.7812  62.423   8.7812  -0.09  -0.11  0.00  -0.01  8.159081       7.529584 
1 1 1 -17 3  35 o 75.828  4.0526 70.572  3.2000  3.2000  60.562   8.6858  55.599   8.6858  0.19   0.01   -0.09 -0.01  3.272720       8.105244 
1 1 1 -17 3  36 o 53.454  10.323 46.657  0.0000  0.0000  30.543   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 3  37 o 100.539 5.6962 96.694  0.0000  0.0000  102.416  11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 3  38 o 80.907  10.441 77.323  0.0000  0.0000  68.627   16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 3  39 o 52.838  12.545 47.257  0.0000  0.0000  31.164   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 3  40 o 42.670  15.050 38.337  0.0000  0.0000  19.615   16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 3  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 3  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 3  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 3  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 4  1  o 356.486 3.9909 347.337 318.600 318.600 1303.82  40.231  1241.73  40.231  0.41   -0.36  -0.01 0.11   8.708435       7.981869 
1 1 1 -17 4  2  o 305.226 2.7419 297.843 255.300 255.300 932.290  23.671  932.195  23.671  -0.00  -0.00  0.53  -0.30  0.1565552E-01  5.483807 
1 1 1 -17 4  3  o 118.954 1.5146 109.351 161.100 161.100 122.460  5.0588  161.975  5.0588  -3.78  1.30   -0.72 0.56   -16.60960      3.029200 
1 1 1 -17 4  4  o 273.760 2.6565 263.292 68.200  68.200  746.071  20.569  753.754  20.569  0.08   0.20   0.35  -0.33  -1.403320      5.312934 
1 1 1 -17 4  5  o 230.509 2.1166 220.148 205.200 205.200 511.698  13.792  551.786  13.792  -0.73  -0.34  -0.10 -0.12  -8.695587      4.233160 
1 1 1 -17 4  6  o 269.210 2.4134 260.647 313.500 313.500 710.755  18.374  739.628  18.374  0.78   -0.82  0.05  0.87   -5.362549      4.826767 
1 1 1 -17 4  7  o 116.266 1.3932 85.733  4.4000  4.4000  134.439  4.5815  135.966  4.5815  0.07   0.01   -0.17 -0.03  -0.6567535     2.786428 
1 1 1 -17 4  8  o 325.669 2.5957 316.497 113.000 113.000 1061.72  23.910  1060.91  23.910  -0.01  0.03   0.91  0.94   0.1245728      5.191391 
1 1 1 -17 4  9  o 424.479 3.3988 414.252 64.500  64.500  1779.82  40.804  1828.41  40.804  0.45   0.95   0.41  -0.50  -5.722687      6.797695 
1 1 1 -17 4  10 o 234.249 2.0024 225.553 161.600 161.600 547.109  13.267  550.831  13.267  -0.12  0.04   -0.22 0.16   -0.7945709     4.004892 
1 1 1 -17 4  11 o 365.478 2.8763 356.332 72.000  72.000  1326.11  29.732  1347.87  29.732  0.10   0.31   0.15  -0.11  -2.977264      5.752552 
1 1 1 -17 4  12 o 343.833 2.7887 334.580 322.700 322.700 1226.75  27.107  1140.65  27.107  2.24   -1.71  -0.21 0.75   12.51978       5.577495 
1 1 1 -17 4  13 o 140.888 1.5142 134.253 102.700 102.700 218.004  6.0132  180.015  6.0132  -1.01  4.47   1.02  0.49   13.48180       3.028390 
1 1 1 -17 4  14 o 175.397 1.7524 167.269 193.700 193.700 292.930  8.6858  322.997  8.6858  -1.48  -0.36  -0.30 -0.15  -8.570892      3.504783 
1 1 1 -17 4  15 o 121.076 1.2989 115.190 270.000 270.000 135.584  4.4383  158.110  4.4383  -0.00  -3.04  0.99  -0.00  -9.302345      2.597827 
1 1 1 -17 4  16 o 139.424 1.4796 131.852 50.100  50.100  209.461  5.8223  180.015  5.8223  1.32   1.57   0.06  -0.36  10.55975       2.959224 
1 1 1 -17 4  17 o 87.380  1.6116 80.241  124.200 124.200 67.386   3.9611  85.951   3.9611  -1.12  1.65   0.13  0.33   -10.62296      3.223275 
1 1 1 -17 4  18 o 296.250 2.4662 288.731 160.100 160.100 886.045  20.665  871.394  20.665  -0.13  0.05   -0.03 0.03   2.472809       4.932452 
1 1 1 -17 4  19 o 163.771 1.9041 158.615 260.300 260.300 298.323  8.7812  240.100  8.7812  -0.57  -3.33  0.38  -0.13  17.77583       3.808228 
1 1 1 -17 4  20 o 150.063 1.6550 146.616 12.100  12.100  212.229  7.0154  238.811  7.0154  3.16   0.68   -1.25 -0.56  -8.857056      3.310045 
1 1 1 -17 4  21 o 114.471 1.5665 108.324 147.800 147.800 142.266  5.0588  120.408  5.0588  -1.60  1.01   -0.18 0.38   9.547272       3.133054 
1 1 1 -17 4  22 o 203.963 1.8366 198.988 212.100 212.100 420.020  10.595  412.718  10.595  -0.44  -0.28  -0.44 -0.91  1.789978       3.673139 
1 1 1 -17 4  23 o 149.253 1.6735 144.214 75.700  75.700  228.360  7.0632  217.574  7.0632  0.12   0.45   0.16  -0.09  3.613190       3.346997 
1 1 1 -17 4  24 o 188.141 1.8215 183.508 311.100 311.100 367.762  9.6880  341.084  9.6880  0.93   -1.07  0.06  0.47   7.089813       3.643051 
1 1 1 -17 4  25 o 198.611 2.0155 193.230 347.300 347.300 415.629  11.311  374.777  11.311  2.27   -0.51  -0.57 0.27   10.28439       4.030930 
1 1 1 -17 4  26 o 68.464  2.0601 60.874  199.000 199.000 40.709   3.9611  53.594   3.9611  -2.51  -0.86  -0.79 -0.62  -9.410477      4.120220 
1 1 1 -17 4  27 o 46.809  3.5922 28.040  165.900 165.900 16.513   4.6292  28.253   4.6292  -0.57  0.14   -0.04 0.02   -12.54050      7.184430 
1 1 1 -17 4  28 o 154.525 2.3195 150.428 74.900  74.900  256.899  10.118  222.060  10.118  0.73   2.70   0.73  -0.42  11.27283       4.639037 
1 1 1 -17 4  29 o 94.356  2.5360 88.059  150.500 150.500 100.602  6.7291  78.506   6.7291  -1.52  0.86   -0.17 0.28   11.70901       5.072041 
1 1 1 -17 4  30 o 83.540  2.9630 74.954  327.000 327.000 62.328   6.9677  78.124   6.9677  0.53   -0.35  -0.03 0.08   -9.454506      5.926057 
1 1 1 -17 4  31 o 67.049  3.4411 62.081  350.300 350.300 37.225   6.4428  53.833   6.4428  0.92   -0.16  -0.12 0.04   -12.38504      6.882270 
1 1 1 -17 4  32 o 19.602  8.6860 5.9062  0.0000  0.0000  -2.2430  6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 4  33 o 43.068  9.0919 25.585  0.0000  0.0000  19.615   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 4  34 o 80.250  3.3602 74.708  70.300  70.300  51.542   7.4927  79.556   7.4927  0.42   1.18   0.09  -0.07  -17.45428      6.720452 
1 1 1 -17 4  35 o 28.815  10.508 20.018  0.0000  0.0000  7.1586   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 4  36 o 85.823  6.8119 80.905  0.0000  0.0000  74.927   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 4  37 o 96.739  6.1912 92.783  0.0000  0.0000  95.114   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 4  38 o 122.672 5.9523 119.566 0.0000  0.0000  153.051  14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 4  39 o 97.640  9.9955 94.697  0.0000  0.0000  100.221  19.519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 4  40 f 44.013  16.401 40.334  0.0000  0.0000  20.283   19.328  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 4  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 4  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 4  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 4  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 5  1  o 279.551 3.3349 271.644 15.300  15.300  716.529  26.296  850.968  26.296  3.87   1.06   -0.59 -0.35  -24.04547      6.669887 
1 1 1 -17 5  2  o 497.965 4.8598 485.337 104.100 104.100 2433.35  68.436  2537.68  68.436  -0.07  0.29   0.03  0.01   -10.47513      9.719532 
1 1 1 -17 5  3  o 231.047 2.3072 222.723 162.600 162.600 582.616  15.033  487.692  15.033  -6.58  2.06   -1.19 0.83   20.54198       4.614459 
1 1 1 -17 5  4  o 66.804  1.3266 54.604  291.700 291.700 37.654   2.4817  52.210   2.4817  1.42   -3.59  0.84  0.80   -10.89442      2.653132 
1 1 1 -17 5  5  o 207.187 1.8975 199.608 114.300 114.300 429.994  11.120  428.849  11.120  -0.02  0.04   0.21  0.24   0.2764130      3.795046 
1 1 1 -17 5  6  o 276.010 2.4822 269.559 132.700 132.700 775.564  19.376  749.173  19.376  -0.65  0.70   0.04  0.55   4.780884       4.964475 
1 1 1 -17 5  7  o 177.266 1.7333 167.901 91.500  91.500  302.284  8.6858  326.624  8.6858  -0.03  1.26   0.36  0.02   -6.865158      3.466666 
1 1 1 -17 5  8  o 530.179 4.4526 516.815 276.100 276.100 2854.47  66.766  2779.83  66.766  0.04   -0.41  0.09  0.02   7.039185       8.905254 
1 1 1 -17 5  9  o 104.724 1.3910 98.797  94.100  94.100  98.789   4.1043  121.171  4.1043  -0.23  3.26   0.88  0.12   -10.68648      2.782093 
1 1 1 -17 5  10 o 174.190 1.7740 168.213 170.200 170.200 289.924  8.7335  317.461  8.7335  -2.96  0.51   -1.45 0.52   -7.904236      3.548015 
1 1 1 -17 5  11 o 123.131 1.4603 117.546 209.100 209.100 134.152  5.0588  170.232  5.0588  -3.57  -1.98  -0.40 -0.63  -14.65081      2.920569 
1 1 1 -17 5  12 o 164.588 1.5922 158.377 215.000 215.000 251.410  7.3972  291.308  7.3972  -3.73  -2.61  -0.49 -1.33  -12.12036      3.184485 
1 1 1 -17 5  13 o 432.067 3.4049 420.991 49.400  49.400  1968.57  41.568  1774.09  41.568  3.33   3.89   0.15  -0.98  22.50525       6.809757 
1 1 1 -17 5  14 o 274.705 2.2758 267.281 171.400 171.400 801.717  17.658  710.134  17.658  -4.96  0.75   -1.10 0.34   16.66925       4.551534 
1 1 1 -17 5  15 o 28.466  2.2141 13.802  277.200 277.200 6.8723   1.7658  9.4494   1.7658  0.01   -0.08  0.00  0.00   -4.526606      4.428107 
1 1 1 -17 5  16 o 353.673 2.8272 342.982 19.800  19.800  1120.85  28.157  1391.73  28.157  17.53  6.31   -2.83 -2.34  -38.29553      5.654360 
1 1 1 -17 5  17 o 23.954  3.8622 9.4359  42.800  42.800  4.6770   2.5771  7.3495   2.5771  0.46   0.43   -0.02 -0.31  -5.375711      7.724331 
1 1 1 -17 5  18 o 220.129 2.0180 214.296 223.100 223.100 510.600  12.551  460.060  12.551  -1.71  -1.60  -0.03 -0.48  11.47961       4.035940 
1 1 1 -17 5  19 o 163.597 1.6816 156.207 206.000 206.000 274.891  7.7790  260.812  7.7790  -0.45  -0.22  -0.09 -0.11  4.302826       3.363167 
1 1 1 -17 5  20 o 102.433 1.6364 92.867  192.000 192.000 95.162   4.7247  115.301  4.7247  -3.86  -0.82  -1.62 -0.72  -9.830589      3.272787 
1 1 1 -17 5  21 o 192.566 1.9627 187.692 164.400 164.400 370.196  10.690  372.152  10.690  -0.01  0.00   -0.00 0.00   -0.5080414     3.925484 
1 1 1 -17 5  22 o 131.145 1.8117 126.914 16.900  16.900  194.237  6.6814  151.381  6.6814  5.67   1.72   -1.27 -0.85  16.33921       3.623491 
1 1 1 -17 5  23 o 141.536 1.6950 135.087 146.400 146.400 188.892  6.7768  212.420  6.7768  -0.83  0.55   -0.06 0.15   -8.311630      3.390038 
1 1 1 -17 5  24 o 47.765  2.7577 37.565  229.400 229.400 18.708   3.6748  27.441   3.6748  -0.54  -0.63  0.02  -0.13  -9.142063      5.515363 
1 1 1 -17 5  25 o 134.639 1.7674 128.839 4.1000  4.1000  186.029  6.7291  176.913  6.7291  0.41   0.03   -0.16 -0.02  3.385086       3.534878 
1 1 1 -17 5  26 o 48.422  3.6040 41.025  108.700 108.700 26.057   4.9156  21.142   4.9156  -0.12  0.34   0.09  0.07   5.075809       7.207932 
1 1 1 -17 5  27 o 184.548 2.1948 179.900 311.500 311.500 333.066  11.454  349.149  11.454  0.25   -0.29  0.01  0.10   -4.357407      4.389515 
1 1 1 -17 5  28 o 209.314 2.2894 203.948 8.4000  8.4000  438.727  13.554  439.014  13.554  0.01   0.00   -0.11 -0.03  -0.6842041E-01 4.578701 
1 1 1 -17 5  29 o 68.335  3.5203 62.629  6.6000  6.6000  27.394   6.2519  71.538   6.2519  4.78   0.56   -0.49 -0.12  -32.30012      7.040635 
1 1 1 -17 5  30 o 102.979 2.3649 97.685  235.700 235.700 114.776  6.8723  98.073   6.8723  -0.86  -1.26  0.20  -0.52  8.110123       4.729850 
1 1 1 -17 5  31 o 112.964 2.7818 109.489 208.700 208.700 135.584  8.8767  120.646  8.8767  -0.60  -0.33  -0.10 -0.16  6.611702       5.563595 
1 1 1 -17 5  32 o 54.956  4.3313 47.423  75.700  75.700  29.350   6.7291  31.593   6.7291  0.03   0.12   0.10  -0.06  -2.040741      8.662607 
1 1 1 -17 5  33 o 22.398  9.0177 9.2664  0.0000  0.0000  2.4339   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 5  34 o 111.613 3.0427 108.820 203.800 203.800 117.879  9.5925  132.864  9.5925  -0.37  -0.16  -0.05 -0.05  -6.713081      6.085450 
1 1 1 -17 5  35 o 118.893 3.3371 116.027 18.600  18.600  148.183  11.215  136.873  11.215  0.80   0.27   -0.54 -0.41  4.756653       6.674140 
1 1 1 -17 5  36 o 40.819  11.270 32.477  0.0000  0.0000  18.087   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 5  37 o 40.281  10.796 19.186  0.0000  0.0000  17.658   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 5  38 o 57.713  8.5172 50.983  0.0000  0.0000  34.505   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 5  39 o 88.475  8.3069 85.297  0.0000  0.0000  81.465   14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 5  40 o 46.748  15.670 39.191  0.0000  0.0000  25.198   17.276  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 5  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 5  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 5  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 6  1  o 268.883 3.2449 261.682 4.2000  4.2000  708.273  24.673  739.532  24.673  1.12   0.08   -0.67 -0.10  -5.812805      6.489715 
1 1 1 -17 6  2  o 236.788 2.5672 230.803 356.800 356.800 536.085  17.181  586.672  17.181  2.62   -0.15  -0.85 0.10   -10.68199      5.134477 
1 1 1 -17 6  3  f 177.223 1.9708 167.514 125.800 125.800 314.024  9.8789  314.406  9.8789  -0.01  0.01   0.04  0.13   -0.1077118     3.941597 
1 1 1 -17 6  4  o 77.363  1.4544 64.148  297.400 297.400 70.202   3.1498  50.349   3.1498  1.08   -2.09  0.19  0.26   12.83123       2.908835 
1 1 1 -17 6  5  o 210.802 2.3709 202.597 152.700 152.700 425.794  14.126  463.926  14.126  -1.77  0.91   -0.37 0.52   -9.044373      4.741753 
1 1 1 -17 6  6  o 98.263  1.4836 87.410  207.400 207.400 86.142   4.1043  107.618  4.1043  -3.03  -1.57  -0.55 -0.78  -10.92768      2.967182 
1 1 1 -17 6  7  o 147.619 1.5545 139.300 328.400 328.400 219.053  6.4905  216.906  6.4905  0.15   -0.09  -0.27 0.53   0.7274017      3.109014 
1 1 1 -17 6  8  o 119.915 1.4634 115.223 40.500  40.500  145.320  4.9633  142.361  4.9633  0.47   0.40   -0.37 -2.35  1.233757       2.926844 
1 1 1 -17 6  9  o 70.621  1.7203 54.246  157.800 157.800 49.442   3.4361  50.349   3.4361  -0.07  0.03   -0.12 0.11   -0.6419830     3.440593 
1 1 1 -17 6  10 o 114.523 1.5477 94.069  187.600 187.600 126.755  5.0110  135.727  5.0110  -1.00  -0.13  -0.63 -0.17  -3.917145      3.095335 
1 1 1 -17 6  11 o 205.804 1.9846 194.802 136.500 136.500 435.578  11.549  412.193  11.549  -1.01  0.96   -0.04 0.69   5.681335       3.969249 
1 1 1 -17 6  12 o 354.140 3.1326 344.825 55.100  55.100  1201.12  31.355  1312.22  31.355  1.83   2.63   0.25  -0.68  -15.68613      6.265170 
1 1 1 -17 6  13 o 205.545 1.8473 197.351 151.000 151.000 490.938  10.642  359.601  10.642  -16.18 8.98   -1.94 3.11   31.94838       3.694529 
1 1 1 -17 6  14 o 229.590 1.9656 221.518 218.200 218.200 563.526  12.742  492.608  12.742  -5.72  -4.51  -0.59 -2.46  15.44450       3.931136 
1 1 1 -17 6  15 o 189.197 1.7569 184.189 181.600 181.600 358.312  9.4016  358.026  9.4016  -0.02  -0.00  -0.79 -0.05  0.7566833E-01  3.513790 
1 1 1 -17 6  16 o 126.346 1.6694 120.664 264.900 264.900 160.878  5.9655  158.587  5.9655  -0.01  -0.12  0.17  -0.03  0.9065399      3.338709 
1 1 1 -17 6  17 o 292.213 2.3331 285.214 318.800 318.800 870.392  19.281  839.562  19.281  1.49   -1.30  -0.24 1.80   5.275238       4.666133 
1 1 1 -17 6  18 o 163.588 1.7777 158.695 25.300  25.300  287.919  8.2085  248.404  8.2085  4.07   1.92   -0.94 -1.15  12.07780       3.555401 
1 1 1 -17 6  19 o 72.794  1.5994 69.901  169.300 169.300 52.878   3.2930  53.165   3.2930  -0.09  0.02   -2.43 0.95   -0.1966782     3.198739 
1 1 1 -17 6  20 o 307.710 2.6212 299.885 245.100 245.100 936.442  22.812  960.686  22.812  -0.38  -0.81  0.50  -0.60  -3.939423      5.242469 
1 1 1 -17 6  21 o 73.838  1.9551 65.665  58.900  58.900  67.291   4.0088  43.190   4.0088  2.11   3.50   0.36  -0.67  16.31996       3.910160 
1 1 1 -17 6  22 o 202.792 1.8477 197.796 153.000 153.000 423.169  10.595  400.262  10.595  -0.85  0.43   -0.20 0.27   5.648056       3.695312 
1 1 1 -17 6  23 o 69.350  1.9268 45.324  305.300 305.300 44.336   3.7702  52.115   3.7702  0.45   -0.64  0.08  0.22   -5.608566      3.853644 
1 1 1 -17 6  24 o 164.039 1.9378 159.586 48.500  48.500  249.597  8.9721  289.924  8.9721  1.78   2.01   0.07  -0.57  -12.29185      3.875684 
1 1 1 -17 6  25 o 131.202 2.1606 127.996 54.200  54.200  170.566  8.0176  174.193  8.0176  0.16   0.22   0.16  -0.49  -1.382248      4.321260 
1 1 1 -17 6  26 o 319.193 2.9076 311.133 230.100 230.100 1034.52  26.248  1008.31  26.248  -0.28  -0.33  0.03  -0.19  4.104156       5.815127 
1 1 1 -17 6  27 o 94.742  2.4413 88.764  220.600 220.600 108.954  6.4428  72.731   6.4428  -3.15  -2.70  -0.10 -0.66  19.11642       4.882647 
1 1 1 -17 6  28 o 72.279  2.5679 60.301  320.500 320.500 52.162   5.2496  52.544   5.2496  0.01   -0.01  -0.01 0.08   -0.2641068     5.135793 
1 1 1 -17 6  29 o 149.380 2.2262 145.615 154.400 154.400 231.223  9.4016  215.999  9.4016  -0.47  0.23   -0.10 0.13   5.095703       4.452303 
1 1 1 -17 6  30 o 148.482 2.4886 143.607 14.400  14.400  221.392  10.452  220.628  10.452  0.02   0.01   -0.10 -0.06  0.2571106      4.977281 
1 1 1 -17 6  31 o 58.531  3.1817 54.001  222.300 222.300 28.444   5.2019  40.947   5.2019  -1.01  -0.92  -0.03 -0.33  -10.68121      6.363438 
1 1 1 -17 6  32 o 83.567  3.2766 79.138  165.400 165.400 57.317   7.6359  84.424   7.6359  -2.58  0.67   -0.50 0.28   -16.21889      6.553182 
1 1 1 -17 6  33 o 95.431  3.1828 91.845  15.300  15.300  92.967   8.5903  90.246   8.5903  0.20   0.05   -0.37 -0.22  1.425247       6.365612 
1 1 1 -17 6  34 o 83.717  3.6930 79.947  6.6000  6.6000  74.879   8.7335  66.718   8.7335  0.25   0.03   -0.06 -0.01  4.874046       7.386049 
1 1 1 -17 6  35 o 144.747 3.2107 141.076 245.700 245.700 225.019  13.124  197.816  13.124  -0.10  -0.23  0.01  -0.01  9.396637       6.421420 
1 1 1 -17 6  36 o 87.608  6.7549 83.396  0.0000  0.0000  78.267   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 6  37 f 155.079 4.9546 151.152 0.0000  0.0000  243.441  15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 6  38 o 153.606 5.8565 149.715 0.0000  0.0000  240.339  17.992  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 6  39 f 76.411  9.8682 73.645  0.0000  0.0000  61.898   15.081  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 6  40 o 49.850  14.979 46.004  0.0000  0.0000  29.493   16.131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 6  41 o 56.181  15.948 49.617  0.0000  0.0000  38.800   18.756  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 6  42 o 158.246 13.933 154.238 0.0000  0.0000  288.778  44.097  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 6  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 7  1  o 262.153 3.0772 255.505 59.100  59.100  672.289  22.812  704.169  22.812  0.39   0.64   0.12  -0.23  -6.080353      6.154359 
1 1 1 -17 7  2  o 136.161 1.8731 131.280 146.700 146.700 159.923  7.1586  212.945  7.1586  -7.41  4.87   -0.90 2.10   -19.47013      3.746229 
1 1 1 -17 7  3  o 335.878 3.0108 326.915 192.400 192.400 1044.06  28.539  1218.44  28.539  -5.86  -1.29  -0.80 -0.37  -25.95944      6.021648 
1 1 1 -17 7  4  o 100.861 1.3270 93.089  197.100 197.100 81.370   3.7225  124.417  3.7225  -12.15 -3.73  -2.71 -1.84  -21.33977      2.653977 
1 1 1 -17 7  5  o 167.892 1.9539 160.537 215.400 215.400 244.013  9.2107  322.806  9.2107  -9.99  -7.10  -1.01 -2.92  -23.46519      3.907806 
1 1 1 -17 7  6  o 433.393 3.6560 422.585 250.900 250.900 1858.42  44.813  1905.77  44.813  -0.22  -0.63  0.24  -0.19  -5.461792      7.311931 
1 1 1 -17 7  7  o 232.932 2.3330 226.079 143.700 143.700 556.510  15.367  529.690  15.367  -0.41  0.30   -0.03 0.10   5.757248       4.666041 
1 1 1 -17 7  8  o 279.483 2.8331 272.425 195.900 195.900 813.171  22.383  751.559  22.383  -2.22  -0.63  -0.58 -0.36  11.02243       5.666217 
1 1 1 -17 7  9  o 200.613 2.4670 197.125 202.400 202.400 424.649  13.983  381.602  13.983  -4.89  -2.01  -2.34 -2.33  10.72887       4.933962 
1 1 1 -17 7  10 o 83.814  1.7529 70.708  33.500  33.500  67.005   4.1520  73.638   4.1520  0.84   0.55   -0.27 -0.62  -3.957367      3.505814 
1 1 1 -17 7  11 o 339.076 3.5837 330.937 203.400 203.400 1180.98  34.361  1123.81  34.361  -1.65  -0.71  -0.63 -0.67  8.430786       7.167350 
1 1 1 -17 7  12 o 77.183  1.5133 69.172  254.200 254.200 54.167   3.2930  65.287   3.2930  -0.11  -0.38  0.03  -0.02  -7.203461      3.026694 
1 1 1 -17 7  13 f 237.760 2.1885 231.678 167.100 167.100 533.508  14.699  599.128  14.699  -2.74  0.63   -0.46 0.22   -13.79976      4.377065 
1 1 1 -17 7  14 o 197.735 1.7494 192.740 252.400 252.400 386.947  9.7834  395.585  9.7834  -0.04  -0.12  0.03  -0.02  -2.184250      3.498741 
1 1 1 -17 7  15 o 222.700 2.0654 215.497 352.000 352.000 560.519  12.933  436.198  12.933  13.47  -1.88  -2.69 0.77   27.91232       4.130785 
1 1 1 -17 7  16 o 215.371 1.8881 209.927 270.400 270.400 463.019  11.502  465.405  11.502  0.00   -0.02  0.02  0.00   -0.5539703     3.776194 
1 1 1 -17 7  17 o 169.503 1.5688 164.452 193.400 193.400 259.237  7.4927  317.174  7.4927  -5.50  -1.31  -1.06 -0.53  -17.09026      3.137626 
1 1 1 -17 7  18 o 238.770 2.1628 232.924 54.700  54.700  584.238  14.604  557.465  14.604  0.59   0.84   0.14  -0.41  5.606476       4.325684 
1 1 1 -17 7  19 o 79.425  2.0126 69.736  118.200 118.200 77.933   4.4383  49.919   4.4383  -1.91  3.57   0.36  0.54   17.63557       4.025273 
1 1 1 -17 7  20 f 166.663 1.8446 162.294 217.700 217.700 263.007  8.6858  293.455  8.6858  -1.06  -0.82  -0.06 -0.24  -9.134567      3.689289 
1 1 1 -17 7  21 o 164.469 1.9451 160.638 179.800 179.800 296.128  9.0199  246.590  9.0199  -5.61  0.02   -1.68 0.01   15.05991       3.890161 
1 1 1 -17 7  22 o 134.097 1.6649 129.320 248.700 248.700 194.571  6.2996  165.937  6.2996  -1.01  -2.58  0.55  -0.51  10.67673       3.329728 
1 1 1 -17 7  23 o 161.799 1.7857 158.405 39.500  39.500  246.543  8.1608  277.993  8.1608  2.85   2.35   -0.32 -1.63  -9.718933      3.571339 
1 1 1 -17 7  24 f 27.375  4.2233 19.294  54.600  54.600  2.9589   3.4361  12.790   3.4361  1.28   1.81   0.15  -0.44  -16.65451      8.446609 
1 1 1 -17 7  25 o 49.684  2.8190 32.453  109.000 109.000 24.339   3.9611  25.151   3.9611  -0.01  0.03   0.02  0.01   -0.8164711     5.638035 
1 1 1 -17 7  26 o 213.036 2.3130 207.684 83.900  83.900  462.494  13.935  446.841  13.935  0.03   0.30   0.09  -0.02  3.673889       4.625938 
1 1 1 -17 7  27 o 227.375 2.3172 221.780 233.100 233.100 493.992  14.890  542.384  14.890  -1.32  -1.76  0.19  -0.64  -10.64149      4.634371 
1 1 1 -17 7  28 o 100.933 2.3240 97.920  227.400 227.400 100.268  6.6336  103.895  6.6336  -0.25  -0.28  0.06  -0.68  -1.796761      4.647900 
1 1 1 -17 7  29 o 261.535 2.7365 254.978 226.600 226.600 664.844  20.235  707.557  20.235  -0.60  -0.64  0.01  -0.21  -8.165833      5.472906 
1 1 1 -17 7  30 o 137.937 2.3494 134.546 175.900 175.900 185.026  9.1630  196.528  9.1630  -0.44  0.03   -0.18 0.03   -4.169128      4.698859 
1 1 1 -17 7  31 o 74.095  3.2961 70.122  132.800 132.800 41.663   6.7291  70.632   6.7291  -0.88  0.95   0.01  0.09   -19.54833      6.592124 
1 1 1 -17 7  32 o 88.684  2.6353 83.089  59.800  59.800  71.348   6.5859  86.953   6.5859  0.34   0.59   0.05  -0.09  -8.798546      5.270613 
1 1 1 -17 7  33 o 83.783  3.3844 77.661  318.600 318.600 72.731   8.0176  68.770   8.0176  0.09   -0.08  -0.01 0.06   2.363907       6.768729 
1 1 1 -17 7  34 o 45.560  8.4353 39.320  0.0000  0.0000  21.953   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 7  35 o 63.896  6.4980 54.284  0.0000  0.0000  41.568   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 7  36 o 109.983 4.7080 107.199 0.0000  0.0000  122.269  10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 7  37 o 69.959  8.3225 65.578  0.0000  0.0000  50.683   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 7  38 o 18.184  8.8641 2.0358  0.0000  0.0000  -17.6102 10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 7  39 o 44.902  13.866 38.538  0.0000  0.0000  23.289   13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 7  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 7  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 7  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 8  1  o 193.696 2.4827 189.459 9.5000  9.5000  375.970  13.601  375.111  13.601  0.06   0.01   -0.85 -0.29  0.2217407      4.965323 
1 1 1 -17 8  2  o 177.413 2.1445 169.985 210.700 210.700 291.499  10.738  339.366  10.738  -4.70  -2.79  -0.95 -1.74  -13.49036      4.289063 
1 1 1 -17 8  3  o 470.019 4.0948 458.159 49.800  49.800  2302.40  54.405  2129.26  54.405  1.23   1.45   0.04  -0.26  18.41876       8.189597 
1 1 1 -17 8  4  o 332.523 2.9380 324.099 232.000 232.000 1098.90  27.632  1115.60  27.632  -0.03  -0.04  0.00  -0.01  -2.511627      5.876087 
1 1 1 -17 8  5  o 155.389 1.6048 149.152 0.1000  0.1000  213.613  7.0154  271.216  7.0154  8.11   0.02   -1.93 -0.01  -18.53513      3.209512 
1 1 1 -17 8  6  o 448.118 4.2453 436.732 5.8000  5.8000  1946.81  53.785  2082.44  53.785  2.78   0.28   -0.85 -0.17  -15.13351      8.490626 
1 1 1 -17 8  7  o 87.304  1.6114 78.931  25.700  25.700  61.039   3.9134  93.157   3.9134  10.60  5.10   -2.57 -3.21  -18.39454      3.222894 
1 1 1 -17 8  8  o 146.442 1.8240 141.903 199.600 199.600 230.173  7.5404  199.534  7.5404  -2.36  -0.84  -0.48 -0.39  10.46106       3.647910 
1 1 1 -17 8  9  f 169.154 2.5655 164.971 99.700  99.700  273.841  12.265  299.421  12.265  -0.19  1.14   0.31  0.11   -7.561172      5.130955 
1 1 1 -17 8  10 o 134.593 1.5550 128.235 150.400 150.400 176.102  5.9178  186.458  5.9178  -1.19  0.68   -0.65 1.09   -3.847183      3.109954 
1 1 1 -17 8  11 o 48.307  1.6179 36.062  28.100  28.100  26.630   2.1953  20.283   2.1953  3.00   1.60   -1.49 -2.23  6.569790       3.235844 
1 1 1 -17 8  12 o 195.507 2.7229 190.005 329.000 329.000 427.083  14.985  341.036  14.985  4.16   -2.49  -0.34 0.64   22.00600       5.445707 
1 1 1 -17 8  13 o 169.335 1.8763 164.277 249.000 249.000 268.400  8.9721  306.150  8.9721  -2.08  -5.41  2.21  -2.00  -11.14647      3.752661 
1 1 1 -17 8  14 o 178.639 1.8042 173.858 13.100  13.100  314.884  9.1153  323.856  9.1153  0.23   0.05   -0.08 -0.04  -2.511230      3.608367 
1 1 1 -17 8  15 o 139.383 1.5137 134.966 107.600 107.600 200.441  5.9655  188.415  5.9655  -0.28  0.89   0.41  0.29   4.314178       3.027459 
1 1 1 -17 8  16 o 193.403 1.7801 188.303 139.000 139.000 383.129  9.7357  365.662  9.7357  -0.54  0.47   -0.04 0.29   4.515701       3.560232 
1 1 1 -17 8  17 o 137.038 1.4911 133.522 265.100 265.100 196.814  5.7746  179.204  5.7746  -0.16  -1.87  0.89  -0.15  6.425278       2.982116 
1 1 1 -17 8  18 o 90.244  1.4584 79.287  105.100 105.100 82.229   3.7225  80.749   3.7225  -0.03  0.11   0.17  0.10   0.8196869      2.916828 
1 1 1 -17 8  19 o 285.827 2.5329 278.671 258.900 258.900 835.267  20.474  801.812  20.474  -0.32  -1.63  1.11  -0.45  5.852264       5.065759 
1 1 1 -17 8  20 o 89.938  1.7112 84.504  345.100 345.100 74.736   4.3429  87.431   4.3429  0.95   -0.25  -0.19 0.11   -7.057419      3.422347 
1 1 1 -17 8  21 o 80.460  2.1603 74.297  208.100 208.100 66.050   4.9156  63.616   4.9156  -0.24  -0.13  -0.24 -0.35  1.512505       4.320513 
1 1 1 -17 8  22 o 202.716 2.0064 197.573 18.600  18.600  402.028  11.502  420.926  11.502  0.53   0.18   -0.14 -0.11  -4.661377      4.012702 
1 1 1 -17 8  23 o 212.462 1.9697 207.126 279.500 279.500 444.550  11.836  459.344  11.836  0.06   -0.36  0.13  0.04   -3.481674      3.939452 
1 1 1 -17 8  24 o 134.860 1.9651 130.436 188.100 188.100 176.245  7.4927  188.033  7.4927  -0.52  -0.07  -0.17 -0.05  -4.370392      3.930154 
1 1 1 -17 8  25 o 77.060  2.4623 67.800  28.600  28.600  65.812   5.3451  53.499   5.3451  1.26   0.68   -0.25 -0.39  7.989120       4.924514 
1 1 1 -17 8  26 o 129.362 2.0564 125.762 212.000 212.000 150.331  7.4927  185.790  7.4927  -2.22  -1.39  -0.23 -0.48  -13.70531      4.112860 
1 1 1 -17 8  27 o 202.035 2.4393 196.916 16.900  16.900  420.258  13.935  398.019  13.935  0.42   0.13   -0.08 -0.06  5.503845       4.878645 
1 1 1 -17 8  28 o 126.877 2.2357 122.545 62.100  62.100  168.275  8.0176  154.483  8.0176  0.11   0.21   0.02  -0.03  5.435287       4.471453 
1 1 1 -17 8  29 f 148.822 2.3927 145.069 7.2000  7.2000  217.192  10.070  226.976  10.070  0.15   0.02   -0.03 -0.01  -3.286957      4.785402 
1 1 1 -17 8  30 o 75.683  2.9220 69.377  251.800 251.800 59.655   6.2519  55.455   6.2519  -0.10  -0.30  0.19  -0.14  2.774544       5.844043 
1 1 1 -17 8  31 o 136.990 2.7357 133.516 2.4000  2.4000  181.686  10.595  195.382  10.595  0.18   0.01   -0.02 -0.00  -4.999207      5.471459 
1 1 1 -17 8  32 o 90.625  2.8746 86.320  260.600 260.600 89.530   7.3495  75.929   7.3495  -0.17  -1.00  0.32  -0.11  7.504227       5.749279 
1 1 1 -17 8  33 o 45.216  7.2299 39.354  0.0000  0.0000  20.855   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 8  34 o 88.239  5.1381 85.450  0.0000  0.0000  78.745   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 8  35 o 80.934  5.8082 78.040  0.0000  0.0000  66.575   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 8  36 o 24.669  9.9376 15.285  0.0000  0.0000  3.3407   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 8  37 o 81.035  6.9788 76.766  0.0000  0.0000  67.625   11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 8  38 o 32.944  12.191 25.132  0.0000  0.0000  10.261   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 8  39 o 40.618  13.382 36.559  0.0000  0.0000  18.421   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 8  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 8  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 9  1  o 131.363 1.9745 126.732 199.900 199.900 192.614  7.3018  153.862  7.3018  -3.71  -1.34  -0.63 -0.52  14.74997       3.949078 
1 1 1 -17 9  2  o 95.076  1.6449 88.932  223.300 223.300 103.609  4.3906  78.172   4.3906  -2.76  -2.61  -0.05 -0.82  13.37712       3.289765 
1 1 1 -17 9  3  o 61.233  1.5019 55.909  204.000 204.000 51.924   2.4817  25.437   2.4817  -6.97  -3.10  -0.81 -0.90  21.62777       3.003768 
1 1 1 -17 9  4  o 105.932 1.4291 96.325  25.900  25.900  96.403   4.2474  129.332  4.2474  4.58   2.22   -0.63 -0.80  -15.54274      2.858201 
1 1 1 -17 9  5  o 237.328 2.4390 231.302 48.100  48.100  576.698  16.369  551.356  16.369  0.15   0.16   0.00  -0.02  5.338913       4.878100 
1 1 1 -17 9  6  o 164.163 1.9551 159.513 228.600 228.600 284.913  9.0676  254.942  9.0676  -0.55  -0.63  0.01  -0.09  9.128326       3.910245 
1 1 1 -17 9  7  o 279.992 3.0324 273.096 186.600 186.600 760.101  24.005  811.405  24.005  -1.28  -0.15  -0.32 -0.07  -9.161591      6.064834 
1 1 1 -17 9  8  o 117.288 1.7899 111.130 160.800 160.800 124.942  5.9178  150.999  5.9178  -2.99  1.04   -0.68 0.54   -11.10826      3.579736 
1 1 1 -17 9  9  o 295.267 2.6573 287.815 207.600 207.600 869.055  22.192  877.312  22.192  -0.05  -0.03  -0.02 -0.02  -1.398102      5.314517 
1 1 1 -17 9  10 o 201.111 1.9890 196.363 15.600  15.600  416.297  11.311  393.485  11.311  1.92   0.54   -1.21 -0.73  5.671509       3.977997 
1 1 1 -17 9  11 o 98.901  1.5546 93.308  137.800 137.800 103.752  4.3429  92.155   4.3429  -0.95  0.86   -0.05 0.51   5.862907       3.109104 
1 1 1 -17 9  12 o 71.064  1.4758 62.803  255.300 255.300 46.483   2.9589  54.740   2.9589  -0.39  -1.48  0.64  -0.36  -5.809013      2.951561 
1 1 1 -17 9  13 o 114.588 1.6646 108.736 177.800 177.800 135.918  5.3928  126.946  5.3928  -0.47  0.02   -0.16 0.01   3.914955       3.329298 
1 1 1 -17 9  14 o 137.866 1.7274 133.569 176.200 176.200 200.202  6.7291  180.492  6.7291  -1.85  0.12   -0.75 0.10   7.148224       3.454786 
1 1 1 -17 9  15 o 412.136 3.2998 401.789 282.600 282.600 1704.56  38.466  1702.56  38.466  0.01   -0.04  0.48  0.22   0.2431641      6.599586 
1 1 1 -17 9  16 o 182.696 1.9782 177.956 34.200  34.200  318.033  10.213  350.629  10.213  1.98   1.34   -0.33 -0.82  -8.920715      3.956363 
1 1 1 -17 9  17 o 95.698  1.5531 90.671  300.800 300.800 96.307   4.1997  87.096   4.1997  0.49   -0.82  0.20  0.37   4.812416       3.106102 
1 1 1 -17 9  18 f 106.149 1.5263 100.288 211.500 211.500 110.004  4.5815  115.540  4.5815  -0.07  -0.04  -0.01 -0.01  -2.607635      3.052636 
1 1 1 -17 9  19 o 84.773  1.7522 78.400  107.300 107.300 85.235   4.1520  59.751   4.1520  -0.86  2.78   0.35  0.24   15.03110       3.504377 
1 1 1 -17 9  20 o 201.508 2.2699 196.249 214.300 214.300 394.821  12.933  418.683  12.933  -0.81  -0.55  -0.14 -0.35  -5.920868      4.539841 
1 1 1 -17 9  21 o 193.922 2.0476 189.297 303.800 303.800 353.683  11.215  400.071  11.215  1.36   -2.04  0.20  0.49   -11.96043      4.095275 
1 1 1 -17 9  22 o 29.398  4.5408 17.110  127.100 127.100 4.0088   3.9134  14.174   3.9134  -0.50  0.66   0.02  0.07   -16.34751      9.081640 
1 1 1 -17 9  23 o 184.700 1.9094 180.006 152.400 152.400 336.646  9.9743  346.477  9.9743  -0.10  0.05   -0.01 0.02   -2.661392      3.818879 
1 1 1 -17 9  24 o 84.592  1.8813 75.577  266.400 266.400 78.602   4.4861  65.000   4.4861  -0.07  -1.12  0.27  -0.03  8.039406       3.762650 
1 1 1 -17 9  25 o 45.548  3.1990 39.483  180.500 180.500 18.708   4.1043  23.051   4.1043  -0.51  -0.00  -0.23 -0.00  -4.767422      6.397947 
1 1 1 -17 9  26 o 203.370 2.3315 198.226 254.700 254.700 410.427  13.410  418.492  13.410  -0.01  -0.05  0.01  -0.00  -1.982925      4.662909 
1 1 1 -17 9  27 o 109.190 2.1917 105.052 221.800 221.800 105.041  6.7291  134.820  6.7291  -0.84  -0.75  -0.01 -0.10  -13.63674      4.383306 
1 1 1 -17 9  28 o 130.503 2.1210 127.211 252.800 252.800 166.128  7.8267  175.290  7.8267  -0.07  -0.21  0.05  -0.03  -3.510651      4.241937 
1 1 1 -17 9  29 o 90.428  2.7860 87.101  208.900 208.900 88.337   7.1109  76.120   7.1109  -0.57  -0.32  -0.09 -0.14  6.755310       5.572059 
1 1 1 -17 9  30 o 120.494 2.6466 117.025 219.700 219.700 145.940  9.0199  145.654  9.0199  -0.00  -0.00  -0.01 -0.03  0.1188126      5.293220 
1 1 1 -17 9  31 f 130.922 2.6145 127.600 44.800  44.800  154.387  9.6403  191.040  9.6403  1.42   1.41   -0.00 -0.35  -13.99770      5.229071 
1 1 1 -17 9  32 o 56.241  6.2370 52.115  0.0000  0.0000  32.118   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 9  33 o 176.619 2.7896 172.147 213.600 213.600 312.497  13.935  315.599  13.935  -0.01  -0.01  -0.00 -0.00  -0.8781738     5.579206 
1 1 1 -17 9  34 o 113.784 3.2400 110.933 301.500 301.500 120.980  10.404  141.025  10.404  0.51   -0.83  0.10  0.20   -8.807945      6.479973 
1 1 1 -17 9  35 o 128.723 4.7085 125.463 0.0000  0.0000  167.607  12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 9  36 o 106.241 4.7616 103.551 0.0000  0.0000  114.442  10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 9  37 o 45.604  9.2177 40.397  0.0000  0.0000  22.669   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 9  38 o 67.824  9.2881 64.030  0.0000  0.0000  48.726   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 9  39 o 110.248 5.6707 106.995 0.0000  0.0000  124.655  12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 9  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -17 10 1  o 188.929 2.3767 184.510 52.600  52.600  344.902  12.695  370.100  12.695  0.86   1.12   0.15  -0.57  -6.668701      4.753436 
1 1 1 -17 10 2  o 307.773 3.1775 299.750 329.000 329.000 1032.18  27.585  870.010  27.585  4.11   -2.47  -0.27 0.51   26.34506       6.354960 
1 1 1 -17 10 3  o 278.252 2.7921 271.259 37.400  37.400  815.509  21.953  736.669  21.953  1.50   1.15   -0.07 -0.26  14.16699       5.584234 
1 1 1 -17 10 4  o 106.265 1.4302 100.833 348.500 348.500 118.213  4.2952  107.856  4.2952  1.98   -0.40  -1.51 0.64   4.872765       2.860327 
1 1 1 -17 10 5  o 185.677 2.0855 181.052 78.100  78.100  371.771  10.929  319.417  10.929  0.48   2.28   0.32  -0.14  14.09798       4.170996 
1 1 1 -17 10 6  o 68.519  1.7565 54.796  252.500 252.500 41.902   3.3884  52.353   3.3884  -0.22  -0.69  0.08  -0.06  -7.626732      3.513066 
1 1 1 -17 10 7  o 162.709 1.7837 157.919 195.400 195.400 264.964  8.2085  264.916  8.2085  -0.00  -0.00  -0.11 -0.07  0.1466370E-01  3.567300 
1 1 1 -17 10 8  o 197.154 2.0150 191.980 139.800 139.800 417.252  11.215  361.892  11.215  -1.62  1.37   -0.05 0.28   14.03975       4.030047 
1 1 1 -17 10 9  o 260.067 2.4745 253.478 298.900 298.900 713.332  18.183  642.366  18.183  0.79   -1.44  0.11  0.18   13.64372       4.948923 
1 1 1 -17 10 10 o 139.019 1.6873 134.150 224.300 224.300 197.387  6.6336  189.465  6.6336  -0.19  -0.19  -0.00 -0.10  2.849319       3.374677 
1 1 1 -17 10 11 o 82.530  1.6379 74.592  7.8000  7.8000  81.942   3.7702  55.646   3.7702  3.08   0.42   -0.40 -0.11  15.93114       3.275787 
1 1 1 -17 10 12 o 351.763 3.2043 343.012 233.700 233.700 1249.61  31.880  1232.05  31.880  -0.22  -0.31  0.13  -0.41  2.496338       6.408501 
1 1 1 -17 10 13 o 98.476  1.5594 89.644  262.400 262.400 95.448   4.3429  98.646   4.3429  -0.04  -0.31  0.38  -0.10  -1.623497      3.118719 
1 1 1 -17 10 14 o 148.246 1.7877 142.767 22.800  22.800  212.706  7.4927  227.357  7.4927  0.95   0.40   -0.35 -0.36  -4.941544      3.575355 
1 1 1 -17 10 15 o 196.318 2.2700 191.412 111.500 111.500 399.307  12.599  372.916  12.599  -0.20  0.52   0.07  0.06   6.721588       4.540015 
1 1 1 -17 10 16 o 110.130 1.6759 103.976 255.200 255.200 109.909  5.2019  133.436  5.2019  -0.49  -1.85  0.31  -0.18  -10.68186      3.351771 
1 1 1 -17 10 17 o 109.366 1.6376 102.931 293.200 293.200 127.041  5.0588  112.581  5.0588  0.36   -0.84  0.15  0.15   6.611031       3.275234 
1 1 1 -17 10 18 o 230.657 2.1362 225.223 224.800 224.800 525.108  13.935  540.427  13.935  -0.62  -0.62  -0.01 -0.89  -3.320847      4.272399 
1 1 1 -17 10 19 o 84.827  1.6510 79.110  78.100  78.100  71.348   3.9611  72.684   3.9611  0.04   0.17   0.49  -0.22  -0.7876434     3.302019 
1 1 1 -17 10 20 o 113.035 1.7467 108.294 165.700 165.700 125.371  5.5837  130.430  5.5837  -0.17  0.04   -0.06 0.03   -2.237694      3.493492 
1 1 1 -17 10 21 o 113.140 1.8995 108.408 28.300  28.300  117.163  6.0610  139.641  6.0610  1.61   0.87   -0.22 -0.34  -9.933746      3.798975 
1 1 1 -17 10 22 o 124.488 1.8727 120.896 275.800 275.800 164.028  6.5859  146.513  6.5859  0.10   -0.97  0.26  0.05   7.034714       3.745371 
1 1 1 -17 10 23 o 117.074 1.8883 111.476 271.000 271.000 134.582  6.2519  139.927  6.2519  0.00   -0.16  0.07  0.00   -2.282776      3.776544 
1 1 1 -17 10 24 o 178.346 2.0828 173.837 172.200 172.200 305.291  10.499  332.160  10.499  -0.76  0.10   -0.15 0.04   -7.532730      4.165552 
1 1 1 -17 10 25 o 269.215 2.8581 262.444 220.800 220.800 720.347  21.762  734.140  21.762  -0.24  -0.21  -0.04 -0.29  -2.561554      5.716135 
1 1 1 -17 10 26 o 50.094  3.9981 42.101  260.300 260.300 18.517   5.4883  33.073   5.4883  -0.16  -0.96  0.11  -0.04  -14.52844      7.996144 
1 1 1 -17 10 27 o 15.952  7.3953 6.7994  0.0000  0.0000  -4.7724  5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 10 28 o 237.235 2.7960 231.198 348.100 348.100 549.209  18.756  581.613  18.756  1.01   -0.21  -0.38 0.17   -6.829651      5.592052 
1 1 1 -17 10 29 o 59.789  5.7072 53.349  0.0000  0.0000  36.127   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 10 30 o 236.314 2.6633 230.444 218.900 218.900 563.192  17.801  559.517  17.801  -0.10  -0.08  -0.10 -0.45  0.7774963      5.326510 
1 1 1 -17 10 31 o 109.551 2.6404 106.589 31.700  31.700  130.764  8.1608  111.054  8.1608  0.08   0.05   -0.00 -0.00  8.995850       5.280823 
1 1 1 -17 10 32 o 123.893 2.8698 120.765 301.700 301.700 178.106  9.9743  132.768  9.9743  1.16   -1.87  0.11  0.21   18.29719       5.739539 
1 1 1 -17 10 33 o 66.811  4.7859 62.700  0.0000  0.0000  45.147   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 10 34 o 21.478  9.4592 16.347  0.0000  0.0000  -1.4794  7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 10 35 o 135.870 5.1282 132.428 0.0000  0.0000  187.603  13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 10 36 o 69.267  6.4420 66.938  0.0000  0.0000  49.347   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 10 37 o 38.749  10.292 30.558  0.0000  0.0000  16.703   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 10 38 o 35.226  12.855 30.480  0.0000  0.0000  12.695   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 10 39 o 19.958  9.6876 7.2634  0.0000  0.0000  -18.1829 12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 11 1  o 261.895 3.5280 255.224 284.100 284.100 725.931  26.105  651.386  26.105  0.26   -1.05  0.11  0.06   14.23189       7.056087 
1 1 1 -17 11 2  o 121.183 1.6901 116.444 183.900 183.900 133.723  5.7746  160.830  5.7746  -2.23  -0.15  -0.44 -0.06  -11.18445      3.380295 
1 1 1 -17 11 3  o 263.468 2.8758 256.795 133.400 133.400 708.416  21.428  683.075  21.428  -0.05  0.06   0.00  0.00   4.809235       5.751689 
1 1 1 -17 11 4  f 104.552 1.5665 95.103  338.200 338.200 104.850  4.6292  114.013  4.6292  0.66   -0.27  -0.21 0.20   -4.382034      3.132910 
1 1 1 -17 11 5  o 137.139 1.4766 132.899 244.900 244.900 184.549  5.7269  191.851  5.7269  -0.13  -0.27  0.08  -0.10  -2.662170      2.953273 
1 1 1 -17 11 6  o 223.204 2.2054 217.059 206.800 206.800 540.666  13.888  458.724  13.888  -3.67  -1.86  -0.39 -0.53  18.35590       4.410777 
1 1 1 -17 11 7  o 39.432  2.2536 4.7355  329.800 329.800 18.565   2.4817  12.838   2.4817  0.57   -0.33  -0.06 0.10   7.261791       4.507257 
1 1 1 -17 11 8  o 297.175 2.6991 289.371 277.900 277.900 926.133  22.669  844.573  22.669  0.36   -2.64  0.57  0.16   13.72263       5.398223 
1 1 1 -17 11 9  o 259.350 2.6678 252.783 204.300 204.300 687.656  19.567  660.406  19.567  -0.13  -0.06  -0.01 -0.01  5.253571       5.335644 
1 1 1 -17 11 10 o 110.139 1.4299 104.682 182.800 182.800 109.718  4.4383  133.627  4.4383  -2.53  -0.12  -0.56 -0.06  -10.85433      2.859866 
1 1 1 -17 11 11 o 126.182 1.8514 122.348 308.500 308.500 133.818  6.5382  187.174  6.5382  4.04   -5.07  0.25  1.08   -21.14225      3.702734 
1 1 1 -17 11 12 o 100.001 1.7047 95.092  257.600 257.600 84.233   4.7724  117.306  4.7724  -1.11  -5.03  0.99  -0.46  -16.53631      3.409407 
1 1 1 -17 11 13 o 146.830 1.7361 142.934 124.300 124.300 223.874  7.2063  207.838  7.2063  -0.63  0.92   0.17  0.44   5.460495       3.472241 
1 1 1 -17 11 14 o 127.914 1.7946 124.570 141.400 141.400 168.943  6.4905  158.683  6.4905  -0.45  0.36   -0.05 0.23   4.010780       3.589257 
1 1 1 -17 11 15 o 158.233 2.0130 153.761 297.000 297.000 277.659  8.9721  225.067  8.9721  1.93   -3.79  0.48  0.66   16.61850       4.026061 
1 1 1 -17 11 16 o 163.318 1.8530 158.873 252.500 252.500 286.822  8.5426  247.879  8.5426  -0.83  -2.62  0.51  -0.36  11.92242       3.706041 
1 1 1 -17 11 17 o 146.977 1.6190 142.926 116.700 116.700 211.656  6.7291  220.772  6.7291  -0.53  1.05   0.94  1.26   -3.100952      3.237919 
1 1 1 -17 11 18 o 78.916  2.1470 71.482  118.500 118.500 55.980   4.7724  69.104   4.7724  -0.50  0.93   0.11  0.17   -8.315224      4.294032 
1 1 1 -17 11 19 f 113.806 1.9136 110.029 302.200 302.200 124.799  6.1564  134.630  6.1564  0.06   -0.09  0.00  0.01   -4.319267      3.827209 
1 1 1 -17 11 20 o 131.857 2.0731 127.561 228.000 228.000 172.284  7.7313  175.959  7.7313  -0.11  -0.12  0.02  -0.19  -1.393463      4.146208 
1 1 1 -17 11 21 o 126.991 1.7671 124.025 107.900 107.900 161.594  6.3473  161.307  6.3473  -0.01  0.02   0.48  0.35   0.1127472      3.534281 
1 1 1 -17 11 22 o 67.393  2.4101 61.230  99.200  99.200  49.490   4.5815  41.711   4.5815  -0.06  0.40   0.08  0.03   5.771370       4.820281 
1 1 1 -17 11 23 o 280.869 3.0111 273.766 257.700 257.700 764.349  23.910  819.852  23.910  -0.20  -0.92  0.16  -0.07  -9.880585      6.022230 
1 1 1 -17 11 24 o 162.809 2.0524 158.703 177.700 177.700 271.216  9.4494  260.001  9.4494  -0.43  0.02   -0.23 0.02   3.444275       4.104700 
1 1 1 -17 11 25 o 233.136 2.4542 227.231 43.200  43.200  560.853  16.178  529.785  16.178  0.23   0.21   -0.00 -0.04  6.663147       4.908465 
1 1 1 -17 11 26 o 125.959 2.1729 121.524 188.200 188.200 168.466  7.7313  149.949  7.7313  -0.94  -0.14  -0.24 -0.07  7.350403       4.345743 
1 1 1 -17 11 27 o 88.597  2.3535 85.235  47.800  47.800  70.250   5.8701  87.765   5.8701  0.51   0.57   0.01  -0.09  -9.884514      4.706929 
1 1 1 -17 11 28 o 115.979 2.1539 113.015 102.500 102.500 130.955  7.0632  139.020  7.0632  -0.06  0.27   0.09  0.04   -3.477066      4.307748 
1 1 1 -17 11 29 o 51.796  5.5283 47.468  0.0000  0.0000  27.155   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 11 30 o 54.454  5.3461 49.906  0.0000  0.0000  30.018   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 11 31 o 36.307  8.9772 29.242  0.0000  0.0000  14.222   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 11 32 o 69.613  4.3533 63.954  0.0000  0.0000  48.917   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 11 33 o 44.163  7.0782 36.768  0.0000  0.0000  20.092   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 11 34 o 59.199  7.8197 53.181  0.0000  0.0000  36.413   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 11 35 o 76.116  7.1477 73.053  0.0000  0.0000  59.941   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 11 36 o 37.189  10.303 31.125  0.0000  0.0000  15.415   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 11 37 o 65.843  7.4293 62.154  0.0000  0.0000  45.242   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 11 38 o 40.650  12.674 35.039  0.0000  0.0000  19.137   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 12 1  f 159.273 2.5554 154.545 213.900 213.900 266.730  11.502  241.913  11.502  -0.85  -0.57  -0.10 -0.24  7.790604       5.110793 
1 1 1 -17 12 2  o 56.662  1.9852 50.314  290.800 290.800 37.607   3.1498  27.107   3.1498  0.81   -2.15  0.56  0.50   9.264915       3.970423 
1 1 1 -17 12 3  o 151.872 2.0059 147.385 77.400  77.400  267.207  8.5426  197.291  8.5426  0.58   2.58   0.15  -0.07  23.01793       4.011817 
1 1 1 -17 12 4  o 94.908  1.4578 89.478  307.500 307.500 107.141  3.8657  74.593   3.8657  3.23   -4.20  0.26  0.96   17.14698       2.915591 
1 1 1 -17 12 5  o 190.106 1.8640 185.279 275.200 275.200 356.356  10.022  367.237  10.022  0.03   -0.34  0.17  0.03   -2.861847      3.728066 
1 1 1 -17 12 6  o 152.875 1.6888 149.025 109.200 109.200 237.666  7.3018  230.173  7.3018  -0.05  0.13   0.03  0.02   2.450607       3.377693 
1 1 1 -17 12 7  o 119.875 1.7772 112.501 167.900 167.900 154.674  6.0132  133.389  6.0132  -0.82  0.18   -0.09 0.04   8.877945       3.554322 
1 1 1 -17 12 8  o 148.478 1.7992 143.852 111.400 111.400 254.847  7.4927  188.940  7.4927  -2.95  7.53   1.13  1.04   22.19424       3.598351 
1 1 1 -17 12 9  o 48.568  1.9323 33.940  45.700  45.700  27.871   2.6248  19.710   2.6248  0.19   0.19   0.00  -0.01  8.401371       3.864657 
1 1 1 -17 12 10 o 111.907 1.5832 108.745 291.400 291.400 124.751  5.0110  125.896  5.0110  0.05   -0.14  0.67  0.62   -0.5117645     3.166353 
1 1 1 -17 12 11 o 210.445 2.1578 205.167 357.400 357.400 459.583  12.838  427.655  12.838  0.77   -0.03  -0.13 0.01   7.585709       4.315672 
1 1 1 -17 12 12 o 142.350 1.7563 137.404 240.200 240.200 214.090  7.0632  191.851  7.0632  -0.81  -1.42  0.25  -0.43  7.811539       3.512512 
1 1 1 -17 12 13 o 142.403 1.8859 137.243 289.000 289.000 213.804  7.5881  192.471  7.5881  0.44   -1.27  0.30  0.24   7.490250       3.771830 
1 1 1 -17 12 14 o 125.447 1.6381 121.725 84.900  84.900  137.445  5.7746  178.918  5.7746  0.58   6.51   1.70  -0.30  -16.52980      3.276255 
1 1 1 -17 12 15 o 81.386  1.7832 76.793  107.000 107.000 64.952   4.1043  67.673   4.1043  -0.11  0.37   0.52  0.35   -1.671211      3.566472 
1 1 1 -17 12 16 o 247.036 2.5348 240.910 349.500 349.500 629.528  17.706  593.735  17.706  0.95   -0.18  -0.25 0.09   7.244492       5.069633 
1 1 1 -17 12 17 o 99.029  1.9488 95.188  10.600  10.600  107.618  5.4405  89.196   5.4405  0.49   0.09   -0.04 -0.01  9.301094       3.897659 
1 1 1 -17 12 18 o 139.845 2.0163 135.726 64.100  64.100  242.057  7.8267  154.531  7.8267  4.17   8.58   0.82  -1.05  31.29389       4.032662 
1 1 1 -17 12 19 o 80.398  2.3867 72.912  302.300 302.300 56.601   5.3928  73.495   5.3928  1.21   -1.92  0.32  0.67   -10.50662      4.773495 
1 1 1 -17 12 20 o 126.724 2.1837 119.471 292.000 292.000 158.921  7.8267  162.882  7.8267  0.10   -0.26  0.34  0.33   -1.562889      4.367494 
1 1 1 -17 12 21 o 138.396 2.1507 134.648 324.100 324.100 177.199  8.3994  207.218  8.3994  2.61   -1.88  -0.41 1.25   -10.84515      4.301434 
1 1 1 -17 12 22 o 66.182  2.5151 62.389  229.100 229.100 56.505   4.5815  32.930   4.5815  -1.72  -1.99  0.05  -0.36  17.81138       5.030253 
1 1 1 -17 12 23 f 46.135  3.1994 39.586  180.400 180.400 24.053   4.1520  18.899   4.1520  -0.22  -0.00  -0.03 -0.00  5.586014       6.398841 
1 1 1 -17 12 24 o 182.572 2.2321 177.757 106.000 106.000 309.443  11.502  360.030  11.502  -0.80  2.77   0.56  0.35   -13.85414      4.464201 
1 1 1 -17 12 25 o 166.352 2.1876 161.869 137.500 137.500 252.890  10.261  303.382  10.261  -2.53  2.32   -0.07 0.77   -15.17625      4.375105 
1 1 1 -17 12 26 o 56.874  3.1152 51.948  324.800 324.800 32.882   5.0110  32.261   5.0110  0.04   -0.03  -0.05 0.15   0.5454254      6.230308 
1 1 1 -17 12 27 o 87.465  2.6255 84.131  308.300 308.300 80.367   6.4905  73.543   6.4905  0.44   -0.55  0.13  0.55   3.901283       5.251095 
1 1 1 -17 12 28 o 127.958 2.3747 124.764 302.100 302.100 158.730  8.5903  170.423  8.5903  0.20   -0.32  0.04  0.08   -4.568855      4.749362 
1 1 1 -17 12 29 o 105.966 2.5845 103.282 226.900 226.900 105.088  7.7313  121.171  7.7313  -0.04  -0.04  0.00  -0.00  -7.588753      5.168997 
1 1 1 -17 12 30 o 115.539 2.5411 112.687 306.900 306.900 133.962  8.3040  134.725  8.3040  0.03   -0.04  0.08  0.28   -0.3304443     5.082103 
1 1 1 -17 12 31 o 100.064 2.9354 96.901  269.600 269.600 97.596   8.3040  104.707  8.3040  -0.00  -0.60  0.47  -0.01  -3.553162      5.870809 
1 1 1 -17 12 32 o 49.584  7.8924 45.297  0.0000  0.0000  25.532   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 12 33 o 62.078  6.6499 57.661  0.0000  0.0000  39.706   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 12 34 o 60.841  7.0205 57.290  0.0000  0.0000  38.275   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 12 35 o 62.462  6.2652 58.985  0.0000  0.0000  40.231   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 12 36 o 116.966 5.3858 114.005 0.0000  0.0000  139.975  12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 13 1  o 33.743  3.7813 27.764  77.500  77.500  8.1131   3.3884  15.749   3.3884  0.20   0.91   0.13  -0.06  -11.77710      7.562595 
1 1 1 -17 13 2  f 90.388  1.5601 84.145  13.700  13.700  93.205   3.9611  71.061   3.9611  3.44   0.84   -0.80 -0.42  12.24937       3.120198 
1 1 1 -17 13 3  o 112.015 1.5692 104.773 91.000  91.000  134.105  4.9633  117.306  4.9633  -0.02  1.34   0.35  0.01   7.498482       3.138404 
1 1 1 -17 13 4  o 209.711 2.1888 204.738 118.100 118.100 448.797  12.981  432.094  12.981  -0.57  1.06   0.66  0.99   3.982498       4.377529 
1 1 1 -17 13 5  o 61.459  1.6264 56.827  92.000  92.000  53.785   2.6725  24.626   2.6725  -0.28  7.79   1.18  0.08   23.72261       3.252749 
1 1 1 -17 13 6  o 130.957 1.6307 126.494 160.700 160.700 204.259  5.9655  141.836  5.9655  -9.70  3.40   -1.60 1.28   23.83345       3.261417 
1 1 1 -17 13 7  o 163.061 1.9144 158.913 52.000  52.000  268.305  8.8290  264.057  8.8290  0.04   0.05   0.01  -0.03  1.302414       3.828729 
1 1 1 -17 13 8  o 44.028  2.2190 38.177  247.900 247.900 23.576   2.7203  15.653   2.7203  -0.83  -2.05  0.57  -0.56  8.996864       4.437984 
1 1 1 -17 13 9  o 34.088  2.7896 18.847  101.700 101.700 8.8767   2.6248  14.794   2.6248  -0.28  1.35   0.37  0.16   -8.680103      5.579177 
1 1 1 -17 13 10 f 84.980  1.8468 77.976  305.700 305.700 73.638   4.4383  70.966   4.4383  0.36   -0.50  0.58  1.72   1.572456       3.693560 
1 1 1 -17 13 11 f 108.445 1.7022 101.174 275.800 275.800 129.619  5.2019  106.377  5.2019  0.14   -1.42  0.20  0.04   10.71589       3.404330 
1 1 1 -17 13 12 o 114.098 1.6311 110.021 346.600 346.600 141.550  5.2496  119.501  5.2496  2.01   -0.48  -0.53 0.27   9.662102       3.262161 
1 1 1 -17 13 13 o 101.642 1.7295 97.107  40.500  40.500  110.672  4.9633  96.403   4.9633  0.31   0.26   -0.01 -0.04  7.019485       3.459070 
1 1 1 -17 13 14 o 67.334  2.0745 60.405  264.000 264.000 38.466   3.9134  52.926   3.9134  -0.13  -1.25  0.20  -0.04  -10.73787      4.149065 
1 1 1 -17 13 15 o 210.640 2.4998 205.336 237.600 237.600 433.860  14.890  455.669  14.890  -0.21  -0.33  0.04  -0.08  -5.177063      4.999583 
1 1 1 -17 13 16 o 86.690  2.1463 82.584  128.300 128.300 81.513   5.2496  69.295   5.2496  -0.90  1.14   0.15  0.62   7.046616       4.292643 
1 1 1 -17 13 17 o 82.418  2.2571 75.784  138.300 138.300 80.415   5.2019  56.744   5.2019  -1.39  1.24   -0.03 0.26   14.36048       4.514189 
1 1 1 -17 13 18 o 15.287  6.5953 6.3602  0.0000  0.0000  -0.3818  3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 13 19 o 27.834  7.5324 14.850  0.0000  0.0000  8.1131   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 13 20 o 145.251 2.3252 141.572 282.500 282.500 221.583  9.5448  201.777  9.5448  0.03   -0.14  0.01  0.00   6.817688       4.650428 
1 1 1 -17 13 21 o 74.620  2.8379 67.734  274.100 274.100 61.850   5.9655  50.301   5.9655  0.06   -0.78  0.18  0.03   7.738693       5.675830 
1 1 1 -17 13 22 o 114.149 2.2821 110.766 304.800 304.800 151.715  7.3018  111.245  7.3018  2.51   -3.61  0.33  0.89   17.72683       4.564290 
1 1 1 -17 13 23 o 58.646  3.2163 55.175  324.300 324.300 39.516   5.2974  30.066   5.2974  1.52   -1.09  -0.36 1.06   8.056301       6.432565 
1 1 1 -17 13 24 o 73.805  2.1653 69.682  119.700 119.700 47.199   4.4861  62.662   4.4861  -0.85  1.48   0.20  0.34   -10.47527      4.330583 
1 1 1 -17 13 25 o 66.340  2.7543 61.349  181.300 181.300 40.613   5.1542  48.106   5.1542  -0.82  -0.02  -0.38 -0.02  -5.647144      5.508687 
1 1 1 -17 13 26 o 58.169  3.0835 54.234  134.300 134.300 40.518   5.0110  28.253   5.0110  -0.91  0.93   0.01  0.27   10.54266       6.167067 
1 1 1 -17 13 27 o 28.806  8.2648 22.305  0.0000  0.0000  8.7812   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 13 28 o 44.314  5.2233 37.931  0.0000  0.0000  19.901   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 13 29 f 48.600  5.9901 45.689  0.0000  0.0000  24.101   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 13 30 o 71.367  4.0457 67.577  0.0000  0.0000  51.447   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 13 31 o 34.565  9.1677 30.853  0.0000  0.0000  13.076   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 13 32 o 53.483  5.3540 50.500  0.0000  0.0000  29.159   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 13 33 o 113.864 4.8410 110.980 0.0000  0.0000  132.005  11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 13 34 o 26.949  10.679 14.940  0.0000  0.0000  5.2496   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 13 35 o 41.164  10.280 36.281  0.0000  0.0000  19.137   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 14 1  o 135.726 2.1258 131.986 285.100 285.100 184.120  8.1608  184.835  8.1608  0.02   -0.07  0.81  0.47   -0.2637177     4.251638 
1 1 1 -17 14 2  o 166.176 2.0521 161.396 324.300 324.300 266.205  9.6403  287.013  9.6403  0.49   -0.35  -0.04 0.13   -6.260727      4.104274 
1 1 1 -17 14 3  o 110.232 1.6829 106.246 104.900 104.900 140.738  5.2019  103.895  5.2019  -1.36  5.10   1.13  0.65   16.71151       3.365785 
1 1 1 -17 14 4  o 87.534  1.6194 78.991  247.900 247.900 78.029   4.0088  75.356   4.0088  -0.12  -0.29  0.40  -0.39  1.526566       3.238712 
1 1 1 -17 14 5  o 134.816 1.6771 131.464 216.900 216.900 183.690  6.3950  180.158  6.3950  -0.10  -0.08  -0.04 -0.13  1.309769       3.354293 
1 1 1 -17 14 6  o 224.022 2.4897 218.079 89.200  89.200  469.748  15.749  537.182  15.749  0.05   3.28   0.78  -0.02  -15.05080      4.979456 
1 1 1 -17 14 7  o 217.847 2.2928 212.080 277.800 277.800 557.131  13.983  400.214  13.983  1.46   -10.66 1.34  0.37   36.01540       4.585591 
1 1 1 -17 14 8  o 124.889 1.6626 118.106 357.100 357.100 161.689  5.8701  150.665  5.8701  0.73   -0.04  -0.36 0.04   4.413628       3.325119 
1 1 1 -17 14 9  f 221.546 2.3408 215.923 322.300 322.300 519.286  14.651  465.071  14.651  2.16   -1.67  -0.20 0.76   12.23549       4.681586 
1 1 1 -17 14 10 o 104.772 1.9319 95.986  55.000  55.000  126.564  5.6792  94.446   5.6792  2.64   3.78   0.44  -1.19  15.32772       3.863784 
1 1 1 -17 14 11 o 179.588 2.0295 175.156 56.500  56.500  326.528  10.308  319.513  10.308  0.19   0.28   0.17  -0.40  1.953201       4.058994 
1 1 1 -17 14 12 o 131.016 1.7529 126.988 293.900 293.900 164.075  6.4905  179.824  6.4905  0.48   -1.09  0.35  0.39   -6.010284      3.505728 
1 1 1 -17 14 13 f 129.329 1.8430 126.395 137.600 137.600 179.490  6.7291  155.915  6.7291  -1.64  1.50   -0.07 0.81   9.114594       3.685986 
1 1 1 -17 14 14 o 111.189 1.7452 104.582 185.300 185.300 124.989  5.4883  122.603  5.4883  -0.29  -0.03  -0.93 -0.17  1.073044       3.490386 
1 1 1 -17 14 15 o 156.797 1.9826 152.748 2.0000  2.0000  214.377  8.7335  280.427  8.7335  4.35   0.15   -0.61 -0.04  -21.06226      3.965297 
1 1 1 -17 14 16 o 156.391 1.8669 152.476 26.800  26.800  239.241  8.2563  250.838  8.2563  0.29   0.15   -0.06 -0.09  -3.707657      3.733767 
1 1 1 -17 14 17 o 74.727  2.1927 69.539  289.400 289.400 66.193   4.5815  46.626   4.5815  0.37   -1.06  0.09  0.07   13.09216       4.385501 
1 1 1 -17 14 18 o 103.712 1.9690 100.408 172.600 172.600 105.232  5.7746  110.386  5.7746  -0.44  0.06   -0.44 0.11   -2.484879      3.937986 
1 1 1 -17 14 19 o 24.142  7.7147 8.3608  0.0000  0.0000  5.8223   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 14 20 o 84.686  2.6808 80.483  322.100 322.100 79.747   6.3950  64.762   6.3950  1.30   -1.01  -0.15 0.59   8.847565       5.361575 
1 1 1 -17 14 21 o 111.703 2.4582 108.906 10.100  10.100  166.796  7.4927  89.721   7.4927  2.86   0.51   -0.11 -0.04  34.49960       4.916499 
1 1 1 -17 14 22 o 70.563  3.4167 64.801  277.800 277.800 64.618   6.6336  37.654   6.6336  0.27   -2.00  0.24  0.07   19.10630       6.833386 
1 1 1 -17 14 23 o 66.486  3.5308 56.178  103.500 103.500 67.768   6.1087  26.296   6.1087  -0.54  2.26   0.11  0.06   31.18847       7.061584 
1 1 1 -17 14 24 o 51.116  4.7616 47.108  0.0000  0.0000  26.391   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 14 25 o 86.427  3.3684 83.613  0.0000  0.0000  75.118   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 14 26 o 164.459 2.6875 160.522 124.400 124.400 299.659  12.456  246.447  12.456  -2.20  3.21   0.32  0.82   16.17799       5.375041 
1 1 1 -17 14 27 f 31.435  8.0192 15.521  0.0000  0.0000  10.642   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 14 28 o 131.468 2.4474 128.096 120.900 120.900 191.517  9.0676  157.537  9.0676  -0.85  1.41   0.11  0.20   12.92314       4.894759 
1 1 1 -17 14 29 f 35.117  7.8146 29.448  0.0000  0.0000  13.315   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 14 30 o 93.582  4.1053 91.211  0.0000  0.0000  88.576   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 14 31 o 21.628  8.8805 14.381  0.0000  0.0000  2.1476   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 14 32 o 79.414  5.4987 76.701  0.0000  0.0000  64.571   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 14 33 o 32.272  11.188 26.944  0.0000  0.0000  10.929   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 15 1  o 124.170 2.2472 121.145 41.600  41.600  142.790  7.8745  166.652  7.8745  1.35   1.20   -0.06 -0.54  -9.608635      4.494339 
1 1 1 -17 15 2  o 158.451 3.0461 154.839 307.300 307.300 257.710  13.649  246.352  13.649  0.39   -0.51  0.17  0.61   3.584183       6.092242 
1 1 1 -17 15 3  o 107.965 1.7976 104.610 98.700  98.700  113.965  5.4883  119.501  5.4883  -0.08  0.52   0.54  0.17   -2.563782      3.595244 
1 1 1 -17 15 4  o 52.063  1.8533 36.691  100.600 100.600 24.673   2.7203  29.732   2.7203  -0.07  0.40   0.09  0.03   -4.858257      3.706666 
1 1 1 -17 15 5  o 32.333  2.7130 27.362  350.700 350.700 12.981   2.4339  8.2563   2.4339  1.19   -0.20  -0.46 0.15   7.306192       5.425938 
1 1 1 -17 15 6  o 56.747  2.0245 47.168  305.600 305.600 30.400   3.2452  34.170   3.2452  0.21   -0.29  0.05  0.16   -3.321938      4.048986 
1 1 1 -17 15 7  o 90.113  1.6377 82.522  204.000 204.000 71.920   4.1520  91.248   4.1520  -2.71  -1.20  -0.66 -0.74  -10.72442      3.275375 
1 1 1 -17 15 8  o 178.046 1.9903 173.461 276.300 276.300 312.163  10.022  322.997  10.022  0.04   -0.37  0.21  0.05   -3.042297      3.980690 
1 1 1 -17 15 9  o 235.380 2.6251 229.481 273.000 273.000 534.653  17.467  577.318  17.467  0.05   -0.91  0.17  0.02   -9.063065      5.250194 
1 1 1 -17 15 10 o 157.965 2.0511 153.913 128.900 128.900 254.703  9.1630  245.397  9.1630  -0.15  0.18   0.02  0.09   2.945648       4.102233 
1 1 1 -17 15 11 o 108.523 1.9231 105.243 348.600 348.600 104.038  5.8701  132.816  5.8701  3.55   -0.72  -0.96 0.41   -13.25879      3.846265 
1 1 1 -17 15 12 o 37.901  2.9847 25.542  16.300  16.300  11.645   3.1498  17.515   3.1498  0.72   0.21   -0.15 -0.10  -7.744030      5.969420 
1 1 1 -17 15 13 o 93.394  1.9880 89.812  24.000  24.000  84.853   5.2496  90.008   5.2496  0.42   0.18   -0.26 -0.29  -2.759407      3.975947 
1 1 1 -17 15 14 o 70.117  2.2529 66.071  266.000 266.000 60.466   4.3906  39.277   4.3906  -0.11  -1.64  0.18  -0.03  15.11000       4.505703 
1 1 1 -17 15 15 o 70.730  2.2144 62.092  146.700 146.700 42.761   4.3906  58.176   4.3906  -1.78  1.17   -0.23 0.53   -10.89704      4.428721 
1 1 1 -17 15 16 o 38.179  4.0759 24.678  339.900 339.900 25.437   3.8657  7.1109   3.8657  2.22   -0.81  -0.19 0.16   24.27032       8.151740 
1 1 1 -17 15 17 o 130.727 2.0741 127.541 176.600 176.600 153.576  7.6359  190.228  7.6359  -2.67  0.16   -0.53 0.06   -14.01855      4.148109 
1 1 1 -17 15 18 o 141.404 2.0440 137.741 24.700  24.700  214.329  8.1608  187.269  8.1608  1.39   0.64   -0.24 -0.28  9.568207       4.087938 
1 1 1 -17 15 19 o 103.919 2.1339 99.531  137.900 137.900 118.642  6.2519  98.598   6.2519  -0.76  0.69   -0.02 0.17   9.644073       4.267765 
1 1 1 -17 15 20 o 69.636  3.0795 65.876  284.100 284.100 41.806   6.0132  56.505   6.0132  0.16   -0.64  0.06  0.03   -10.55426      6.158956 
1 1 1 -17 15 21 o 82.110  2.8509 78.449  177.700 177.700 80.797   6.5382  56.124   6.5382  -2.48  0.10   -0.44 0.04   15.02448       5.701711 
1 1 1 -17 15 22 o 88.771  3.0626 86.466  189.200 189.200 104.277  7.4450  58.080   7.4450  -2.50  -0.41  -0.16 -0.05  26.02036       6.125231 
1 1 1 -17 15 23 o 41.406  5.1867 36.320  0.0000  0.0000  17.372   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 15 24 o 44.106  6.0594 38.517  0.0000  0.0000  19.853   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 15 25 o 156.720 2.9617 152.717 190.300 190.300 240.911  13.124  255.706  13.124  -0.40  -0.07  -0.11 -0.04  -4.720032      5.923490 
1 1 1 -17 15 26 o 100.004 3.6030 97.473  0.0000  0.0000  100.841  7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 15 27 o 149.885 2.7240 146.063 44.500  44.500  250.885  11.502  204.164  11.502  0.91   0.90   -0.00 -0.10  15.58586       5.448065 
1 1 1 -17 15 28 o 83.742  5.3855 79.157  0.0000  0.0000  71.538   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 15 29 o 100.110 3.8852 97.574  0.0000  0.0000  101.414  7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 15 30 f 61.343  5.6016 53.788  0.0000  0.0000  38.561   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 15 31 o 79.816  4.7236 76.053  0.0000  0.0000  64.905   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 16 1  o 130.217 2.0486 126.933 338.800 338.800 193.855  7.4927  147.611  7.4927  2.67   -1.03  -0.28 0.25   17.75671       4.097171 
1 1 1 -17 16 2  f 86.715  2.3173 82.818  328.500 328.500 78.888   5.6792  72.016   5.6792  0.24   -0.15  -0.04 0.07   3.962578       4.634652 
1 1 1 -17 16 3  o 292.487 3.0459 284.836 64.300  64.300  947.705  25.103  776.137  25.103  2.99   6.22   0.68  -0.85  29.32916       6.091714 
1 1 1 -17 16 4  f 66.135  1.7982 61.446  99.800  99.800  54.835   3.2930  34.027   3.2930  -0.16  0.95   0.05  0.02   15.73126       3.596483 
1 1 1 -17 16 5  o 207.133 2.2974 201.625 278.400 278.400 388.904  13.410  473.757  13.410  0.62   -4.20  0.64  0.19   -20.48288      4.594877 
1 1 1 -17 16 6  o 89.511  1.6026 84.482  337.500 337.500 78.363   4.0565  82.133   4.0565  0.24   -0.10  -0.14 0.14   -2.106003      3.205210 
1 1 1 -17 16 7  o 94.952  1.8137 91.505  32.800  32.800  86.715   4.8679  94.016   4.8679  0.57   0.37   -0.17 -0.38  -3.844971      3.627306 
1 1 1 -17 16 8  o 93.288  1.6834 89.601  149.400 149.400 91.153   4.4383  83.279   4.4383  -0.25  0.15   -0.03 0.06   4.220520       3.366763 
1 1 1 -17 16 9  o 119.860 1.8903 116.593 249.400 249.400 176.293  6.2996  114.920  6.2996  -1.87  -4.99  0.45  -0.40  25.60194       3.780644 
1 1 1 -17 16 10 o 123.368 1.8192 119.758 13.900  13.900  154.578  6.3473  150.474  6.3473  0.11   0.03   -0.06 -0.03  1.663422       3.638334 
1 1 1 -17 16 11 o 48.783  2.4959 43.006  289.900 289.900 25.771   3.4361  22.096   3.4361  0.08   -0.22  0.05  0.04   3.766434       4.991808 
1 1 1 -17 16 12 f 73.173  1.9143 69.806  323.400 323.400 54.930   3.9611  52.449   3.9611  0.15   -0.11  -0.05 0.17   1.695740       3.828568 
1 1 1 -17 16 13 o 84.693  2.0253 80.995  40.400  40.400  81.704   4.8201  62.805   4.8201  0.37   0.32   -0.00 -0.03  11.15719       4.050647 
1 1 1 -17 16 14 o 132.920 1.9694 129.579 304.300 304.300 186.124  7.3972  168.514  7.3972  0.26   -0.38  0.02  0.06   6.624359       3.938846 
1 1 1 -17 16 15 o 31.524  4.5417 23.761  0.0000  0.0000  10.022   2.8634  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 16 16 o 69.035  2.4451 64.965  273.400 273.400 46.340   4.7724  49.490   4.7724  0.01   -0.21  0.11  0.01   -2.281303      4.890264 
1 1 1 -17 16 17 o 214.325 2.5115 208.904 75.300  75.300  467.219  15.224  456.624  15.224  0.02   0.09   0.02  -0.01  2.471649       5.022983 
1 1 1 -17 16 18 o 162.801 2.3243 158.631 121.300 121.300 281.381  10.690  251.840  10.690  -0.54  0.88   0.08  0.15   9.072769       4.648563 
1 1 1 -17 16 19 o 122.570 2.3953 119.473 233.000 233.000 152.144  8.3040  150.044  8.3040  -0.02  -0.03  0.01  -0.02  0.8566055      4.790678 
1 1 1 -17 16 20 o 110.486 2.5053 107.772 49.400  49.400  119.453  7.8267  126.278  7.8267  0.28   0.33   0.04  -0.28  -3.088425      5.010578 
1 1 1 -17 16 21 o 45.888  6.1881 42.307  0.0000  0.0000  21.524   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 16 22 o 55.989  5.9241 38.787  0.0000  0.0000  32.023   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 16 23 o 71.162  3.6215 65.847  0.0000  0.0000  51.065   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 16 24 o 29.943  8.0944 14.943  0.0000  0.0000  9.6880   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 16 25 o 68.365  4.3630 65.508  0.0000  0.0000  47.342   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 16 26 o 38.332  7.5524 29.047  0.0000  0.0000  15.797   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 16 27 o 16.986  7.7114 4.6003  0.0000  0.0000  -2.8157  5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 16 28 o 16.894  7.4208 6.0174  0.0000  0.0000  -0.8590  4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 17 1  o 207.606 3.0082 202.402 120.500 120.500 446.984  17.658  420.974  17.658  -0.39  0.66   0.14  0.25   6.264175       6.016350 
1 1 1 -17 17 2  o 48.616  2.3665 44.839  232.100 232.100 18.899   3.1975  29.112   3.1975  -0.60  -0.77  0.03  -0.13  -10.50379      4.733031 
1 1 1 -17 17 3  o 66.070  1.7389 62.832  335.300 335.300 35.173   3.1975  53.260   3.1975  1.64   -0.76  -0.15 0.18   -13.68803      3.477720 
1 1 1 -17 17 4  o 27.557  3.5971 18.378  340.700 340.700 6.3473   2.7203  9.4016   2.7203  0.50   -0.18  -0.14 0.11   -5.982069      7.194160 
1 1 1 -17 17 5  o 77.091  1.8092 74.321  276.000 276.000 68.579   3.9134  51.208   3.9134  0.12   -1.09  0.13  0.03   11.26697       3.618401 
1 1 1 -17 17 6  o 144.155 1.8306 140.460 197.000 197.000 225.735  7.4450  191.660  7.4450  -1.41  -0.43  -0.18 -0.12  11.81889       3.661119 
1 1 1 -17 17 7  o 144.158 1.8826 140.125 317.400 317.400 233.705  7.6359  184.549  7.6359  2.98   -2.73  -0.07 0.78   17.04935       3.765169 
1 1 1 -17 17 8  o 101.972 1.8589 99.324  327.900 327.900 113.917  5.3451  95.066   5.3451  0.77   -0.48  -0.06 0.12   9.243202       3.717894 
1 1 1 -17 17 9  o 60.452  2.2102 57.137  325.800 325.800 44.383   3.7225  29.732   3.7225  1.03   -0.70  -0.06 0.15   12.11813       4.420407 
1 1 1 -17 17 10 o 69.175  2.0908 63.933  19.500  19.500  55.455   4.0565  41.138   4.0565  1.01   0.36   -0.10 -0.08  10.34850       4.181559 
1 1 1 -17 17 11 o 89.039  1.9345 86.481  150.800 150.800 83.231   4.8679  75.929   4.8679  -0.69  0.39   -0.23 0.37   4.100327       3.868905 
1 1 1 -17 17 12 o 83.063  2.0577 78.379  316.800 316.800 63.282   4.8201  75.499   4.8201  0.63   -0.59  -0.01 0.17   -7.354301      4.115428 
1 1 1 -17 17 13 o 59.812  2.2010 57.144  325.000 325.000 27.107   3.6270  46.006   3.6270  2.20   -1.54  -0.13 0.35   -15.79845      4.401945 
1 1 1 -17 17 14 o 108.386 2.0927 105.615 8.4000  8.4000  107.427  6.3950  129.046  6.3950  0.86   0.13   -0.09 -0.03  -9.973114      4.185348 
1 1 1 -17 17 15 f 97.775  2.1761 94.665  359.700 359.700 100.411  6.0132  91.773   6.0132  0.48   -0.00  -0.15 0.00   4.417336       4.352108 
1 1 1 -17 17 16 o 38.875  4.4808 34.601  0.0000  0.0000  15.272   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 17 17 o 60.830  2.8341 56.128  165.100 165.100 34.886   4.8679  39.897   4.8679  -0.43  0.11   -0.16 0.09   -4.118866      5.668266 
1 1 1 -17 17 18 o 87.988  2.5314 83.944  331.800 331.800 78.840   6.2996  77.218   6.2996  0.08   -0.04  -0.07 0.11   0.9220734      5.062812 
1 1 1 -17 17 19 o 92.343  3.0554 90.005  350.000 350.000 74.784   7.9222  98.550   7.9222  0.87   -0.15  -0.08 0.03   -12.86868      6.110730 
1 1 1 -17 17 20 o 51.577  5.0429 47.086  0.0000  0.0000  27.060   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 17 21 o 51.137  5.9262 38.332  0.0000  0.0000  26.773   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 17 22 o 20.876  8.5195 16.319  0.0000  0.0000  2.0521   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 17 23 f 18.539  7.3551 4.8123  0.0000  0.0000  2.0999   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 17 24 o 97.033  4.0084 93.610  0.0000  0.0000  95.353   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 17 25 o 94.789  4.1033 89.842  0.0000  0.0000  91.058   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 17 26 o 59.674  7.3577 52.683  0.0000  0.0000  37.273   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 18 1  o 97.173  1.9111 93.643  321.000 321.000 98.550   5.2496  91.058   5.2496  0.18   -0.15  -0.01 0.04   3.855309       3.822293 
1 1 1 -17 18 2  o 29.589  5.9349 21.737  0.0000  0.0000  9.2107   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 18 3  o 58.151  2.0948 54.097  214.900 214.900 24.960   3.3407  44.336   3.3407  -2.60  -1.82  -0.15 -0.42  -16.66013      4.189680 
1 1 1 -17 18 4  o 88.920  1.9015 85.038  294.100 294.100 85.331   4.7724  73.591   4.7724  0.30   -0.66  0.09  0.11   6.601532       3.802966 
1 1 1 -17 18 5  o 40.075  2.6538 36.433  11.700  11.700  16.751   3.0066  15.606   3.0066  0.13   0.03   -0.12 -0.05  1.429031       5.307530 
1 1 1 -17 18 6  o 62.416  1.9289 59.269  280.600 280.600 43.715   3.3884  34.743   3.3884  0.10   -0.52  0.06  0.02   7.187374       3.857862 
1 1 1 -17 18 7  o 48.404  2.2943 43.163  60.500  60.500  19.471   3.1021  28.014   3.1021  0.51   0.90   0.09  -0.16  -8.824272      4.588542 
1 1 1 -17 18 8  o 55.690  2.2766 49.453  131.500 131.500 33.407   3.5793  29.016   3.5793  -0.23  0.27   0.01  0.11   3.941982       4.553232 
1 1 1 -17 18 9  o 85.426  1.9180 80.989  189.400 189.400 77.218   4.6292  69.391   4.6292  -0.82  -0.14  -0.36 -0.12  4.581001       3.835935 
1 1 1 -17 18 10 o 40.241  3.3918 34.792  295.200 295.200 11.740   3.7225  21.810   3.7225  0.42   -0.90  0.08  0.09   -12.51176      6.783534 
1 1 1 -17 18 11 f 11.345  5.1621 6.7736  0.0000  0.0000  -1.5749  2.5771  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 18 12 o 40.556  3.3537 37.201  0.0000  0.0000  16.560   2.7203  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 18 13 o 55.149  2.7883 50.952  205.500 205.500 28.825   4.3429  32.643   4.3429  -0.22  -0.10  -0.05 -0.06  -3.461472      5.576590 
1 1 1 -17 18 14 o 34.619  4.2735 21.352  0.0000  0.0000  12.122   2.9589  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 18 15 o 19.088  6.3261 6.8924  0.0000  0.0000  3.5793   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 18 16 o 77.927  2.6006 75.407  219.200 219.200 58.367   5.7269  64.284   5.7269  -0.24  -0.20  -0.02 -0.10  -3.796989      5.201169 
1 1 1 -17 18 17 o 46.961  3.9634 42.103  0.0000  0.0000  22.287   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 18 18 o 58.594  3.6245 53.462  0.0000  0.0000  34.648   4.2474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 18 19 o 40.934  5.4214 33.807  0.0000  0.0000  17.133   4.4383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 18 20 o 28.920  9.6046 23.711  0.0000  0.0000  8.7335   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 18 21 o 25.174  9.6503 7.3580  0.0000  0.0000  5.1065   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 18 22 o 63.415  6.5097 49.003  0.0000  0.0000  41.615   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 19 1  o 67.441  2.6593 63.565  53.200  53.200  54.453   5.0110  38.036   5.0110  0.60   0.81   0.03  -0.10  12.17136       5.318591 
1 1 1 -17 19 2  o 193.888 2.4296 188.982 6.2000  6.2000  394.869  13.315  362.846  13.315  1.19   0.13   -0.29 -0.06  8.258102       4.859279 
1 1 1 -17 19 3  f 76.086  1.8539 72.041  168.600 168.600 66.432   3.9611  50.397   3.9611  -0.61  0.12   -0.04 0.02   10.53757       3.707836 
1 1 1 -17 19 4  o 104.547 2.0504 101.520 353.100 353.100 106.425  6.0610  113.392  6.0610  0.45   -0.05  -0.22 0.05   -3.332329      4.100896 
1 1 1 -17 19 5  o 67.140  2.0107 61.120  37.900  37.900  44.574   3.8179  46.054   3.8179  0.14   0.11   -0.08 -0.30  -1.101761      4.021384 
1 1 1 -17 19 6  o 56.644  2.5887 53.456  183.000 183.000 42.713   4.0088  23.433   4.0088  -3.16  -0.16  -0.50 -0.05  17.01895       5.177321 
1 1 1 -17 19 7  o 46.827  2.8554 40.092  77.600  77.600  16.513   3.6748  28.634   3.6748  0.24   1.08   0.11  -0.05  -12.94323      5.710815 
1 1 1 -17 19 8  f 46.052  3.1363 33.592  21.000  21.000  30.353   3.8657  14.126   3.8657  0.43   0.16   -0.01 -0.01  17.61737       6.272676 
1 1 1 -17 19 9  o 61.734  2.4422 52.630  171.800 171.800 31.116   4.1997  46.483   4.1997  -0.77  0.11   -0.05 0.02   -12.44636      4.884450 
1 1 1 -17 19 10 o 35.238  3.9953 17.507  0.0000  0.0000  12.551   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 19 11 f 80.883  2.4287 77.578  59.800  59.800  72.541   5.5360  59.655   5.5360  0.35   0.60   0.05  -0.09  7.965523       4.857394 
1 1 1 -17 19 12 o 94.892  2.0310 91.302  210.300 210.300 84.185   5.4405  97.166   5.4405  -0.82  -0.48  -0.11 -0.20  -6.839874      4.062053 
1 1 1 -17 19 13 o 70.608  2.5728 67.446  245.500 245.500 44.145   5.1065  56.935   5.1065  -0.28  -0.63  0.06  -0.06  -9.057098      5.145580 
1 1 1 -17 19 14 o 65.190  3.6970 61.320  0.0000  0.0000  42.952   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 19 15 o 30.692  8.0036 19.461  0.0000  0.0000  10.261   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 19 16 o 95.858  3.6842 93.236  0.0000  0.0000  92.871   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 19 17 f 38.726  7.6669 27.033  0.0000  0.0000  16.178   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 19 18 o 61.175  5.6169 56.819  0.0000  0.0000  38.418   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 20 1  o 57.219  5.0878 51.486  0.0000  0.0000  33.407   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 20 2  o 107.507 2.2924 104.155 196.900 196.900 120.456  6.9677  112.677  6.9677  -0.49  -0.15  -0.22 -0.15  3.617928       4.584851 
1 1 1 -17 20 3  o 33.836  4.6545 28.740  0.0000  0.0000  11.645   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 20 4  o 83.012  2.6907 80.197  236.000 236.000 88.910   6.1564  52.783   6.1564  -1.37  -2.03  0.07  -0.18  21.76010       5.381376 
1 1 1 -17 20 5  o 19.157  7.1113 6.6683  0.0000  0.0000  3.0543   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 20 6  o 40.993  3.7254 38.196  0.0000  0.0000  16.990   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 20 7  o 55.436  5.2514 51.064  0.0000  0.0000  31.402   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 20 8  o 96.607  3.9767 93.749  0.0000  0.0000  94.494   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 20 9  o 35.877  8.8279 30.304  0.0000  0.0000  14.174   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 20 10 f 21.688  8.9345 15.033  0.0000  0.0000  2.0999   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 20 11 o 89.383  4.5117 83.997  0.0000  0.0000  81.226   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -17 20 12 o 17.808  8.3734 7.0993  0.0000  0.0000  -7.3972  7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 0  1  o 75.559  2.4055 37.212  0.0000  0.0000  57.269   3.6270  57.269   3.6270  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  2  o 614.601 11.279 614.601 0.0000  0.0000  3787.81  138.543 3787.81  138.543 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  3  o 969.381 16.999 969.381 0.0000  0.0000  9443.59  329.344 9443.59  329.344 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  4  o 131.112 2.9700 30.543  0.0000  0.0000  172.189  7.7790  172.189  7.7790  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  5  o 124.963 3.1935 118.304 0.0000  0.0000  156.487  7.9699  156.487  7.9699  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  6  o 55.696  3.7622 16.792  0.0000  0.0000  31.450   4.1520  31.450   4.1520  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  7  o 736.027 10.558 736.027 0.0000  0.0000  5430.33  155.342 5430.33  155.342 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  8  o 127.811 2.4290 88.548  0.0000  0.0000  163.550  6.2041  163.550  6.2041  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  9  o 215.845 3.5066 215.844 0.0000  0.0000  466.360  15.129  466.360  15.129  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  10 o 300.592 4.7339 300.591 0.0000  0.0000  904.610  28.444  904.610  28.444  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  11 o 614.565 8.8723 614.565 0.0000  0.0000  3785.33  109.002 3785.33  109.002 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  12 o 201.356 3.4152 201.356 0.0000  0.0000  405.893  13.745  405.893  13.745  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  13 o 269.272 4.2027 269.272 0.0000  0.0000  725.883  22.621  725.883  22.621  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  14 o 865.563 13.607 865.563 0.0000  0.0000  7529.95  235.423 7529.95  235.423 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  15 o 381.143 6.2205 381.143 0.0000  0.0000  1455.35  47.390  1455.35  47.390  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  16 o 176.246 3.7270 176.223 0.0000  0.0000  311.161  13.124  311.161  13.124  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  17 o 95.482  3.5595 90.718  0.0000  0.0000  91.582   6.7768  91.582   6.7768  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  18 o 81.863  3.1583 80.294  0.0000  0.0000  67.339   5.1542  67.339   5.1542  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  19 o 446.374 6.7873 446.374 0.0000  0.0000  1997.35  60.562  1997.35  60.562  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  20 o 414.944 6.2484 414.944 0.0000  0.0000  1725.66  51.828  1725.66  51.828  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  21 o 74.096  3.5600 73.774  0.0000  0.0000  55.312   5.2496  55.312   5.2496  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  22 o 27.935  6.9153 0.5829  0.0000  0.0000  9.1153   3.3407  9.1153   3.3407  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  23 o 294.296 4.7704 294.296 0.0000  0.0000  867.862  28.062  867.862  28.062  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  24 f 15.678  8.4881 2.8369  0.0000  0.0000  3.5316   3.6748  3.5316   3.6748  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  25 o 179.750 3.9869 179.750 0.0000  0.0000  323.903  14.317  323.903  14.317  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  26 o 65.315  4.2005 64.000  0.0000  0.0000  43.238   5.4405  43.238   5.4405  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  27 o 240.845 4.7300 240.845 0.0000  0.0000  581.661  22.764  581.661  22.764  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  28 o 163.391 3.8017 163.391 0.0000  0.0000  267.684  12.408  267.684  12.408  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  29 o 70.478  5.2378 66.831  0.0000  0.0000  50.588   7.3018  50.588   7.3018  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  30 o 211.492 4.8233 211.492 0.0000  0.0000  448.750  20.378  448.750  20.378  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  31 o 68.471  7.4376 35.377  0.0000  0.0000  48.726   9.9743  48.726   9.9743  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  32 o 172.847 5.2567 172.847 0.0000  0.0000  300.280  18.135  300.280  18.135  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  33 o 113.860 6.1148 113.860 0.0000  0.0000  131.193  13.840  131.193  13.840  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  34 o 31.284  15.695 11.224  0.0000  0.0000  14.842   11.931  14.842   11.931  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  35 o 16.154  11.384 1.2525  0.0000  0.0000  -12.7423 13.506  -12.7423 13.506  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  36 o 267.968 6.3303 267.968 0.0000  0.0000  723.258  33.884  723.258  33.884  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  37 o 102.004 7.9553 101.992 0.0000  0.0000  106.997  16.035  106.997  16.035  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  38 o 24.894  16.497 24.459  0.0000  0.0000  -1.5272  20.665  -1.5272  20.665  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  39 o 121.765 10.171 121.765 0.0000  0.0000  154.578  24.435  154.578  24.435  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -16 0  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 0  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 0  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 0  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 1  1  o 719.757 6.4343 701.392 28.100  28.100  4983.78  130.907 5405.47  130.907 2.43   1.30   -0.27 -0.40  -29.29395      12.86863 
1 1 1 -16 1  2  o 265.873 2.9457 258.346 263.200 263.200 728.747  22.144  686.034  22.144  -0.06  -0.51  0.09  -0.02  8.032623       5.891351 
1 1 1 -16 1  3  o 278.941 2.8313 270.780 104.800 104.800 764.349  22.335  792.649  22.335  -0.02  0.06   0.00  0.00   -5.072815      5.662521 
1 1 1 -16 1  4  f 263.206 2.6031 256.457 147.200 147.200 707.557  19.376  678.684  19.376  -0.33  0.22   -0.04 0.10   5.484863       5.206231 
1 1 1 -16 1  5  o 230.772 2.1279 222.520 203.900 203.900 523.104  13.888  542.384  13.888  -0.72  -0.32  -0.43 -0.48  -4.177399      4.255847 
1 1 1 -16 1  6  o 339.885 2.8353 331.596 155.700 155.700 1184.66  27.250  1127.29  27.250  -1.17  0.53   -0.33 0.38   8.438751       5.670572 
1 1 1 -16 1  7  o 256.844 2.0439 241.044 269.400 269.400 638.166  14.842  681.929  14.842  -0.01  -0.84  0.17  -0.00  -8.519379      4.087832 
1 1 1 -16 1  8  o 400.940 2.9964 390.836 296.600 296.600 1594.56  33.980  1622.52  33.980  0.07   -0.15  0.03  0.04   -3.487610      5.992887 
1 1 1 -16 1  9  o 265.745 2.1463 254.498 312.900 312.900 695.197  16.131  717.770  16.131  0.41   -0.44  0.03  0.36   -4.247192      4.292554 
1 1 1 -16 1  10 o 285.537 2.2538 277.258 5.9000  5.9000  898.406  18.135  736.860  18.135  7.59   0.78   -1.33 -0.28  28.28806       4.507569 
1 1 1 -16 1  11 o 459.894 3.4089 448.247 93.100  93.100  2157.80  44.336  2076.71  44.336  -0.02  0.45   0.07  0.01   8.815430       6.817745 
1 1 1 -16 1  12 o 427.823 3.2115 416.517 347.500 347.500 1888.20  38.847  1776.58  38.847  2.10   -0.46  -0.59 0.27   13.04587       6.422944 
1 1 1 -16 1  13 o 647.908 4.9246 631.510 73.300  73.300  4195.28  90.246  4218.38  90.246  0.01   0.04   0.02  -0.01  -1.782471      9.849230 
1 1 1 -16 1  14 o 80.208  1.5991 38.513  219.900 219.900 65.764   3.6270  62.948   3.6270  -0.54  -0.45  -0.28 -1.57  1.755272       3.198150 
1 1 1 -16 1  15 o 199.449 2.0224 189.635 240.300 240.300 408.518  11.406  387.567  11.406  -0.65  -1.15  0.37  -0.63  5.252197       4.044841 
1 1 1 -16 1  16 o 479.713 3.8790 467.382 207.100 207.100 2409.78  52.592  2202.71  52.592  -3.82  -1.96  -0.52 -0.72  21.58319       7.758042 
1 1 1 -16 1  17 o 312.424 2.5764 304.442 92.200  92.200  961.211  22.764  992.709  22.764  -0.02  0.52   0.15  0.01   -5.040894      5.152741 
1 1 1 -16 1  18 o 215.238 1.9525 208.751 212.800 212.800 451.088  11.883  476.143  11.883  -0.70  -0.45  -0.10 -0.21  -5.820343      3.905008 
1 1 1 -16 1  19 o 422.006 3.1830 411.454 213.100 213.100 1751.86  37.988  1815.71  37.988  -0.55  -0.36  -0.05 -0.12  -7.565643      6.366034 
1 1 1 -16 1  20 o 191.471 1.8037 186.139 53.400  53.400  402.171  9.7357  333.066  9.7357  3.69   4.98   0.37  -1.22  18.04567       3.607419 
1 1 1 -16 1  21 o 242.587 2.0866 236.593 75.500  75.500  591.635  14.317  586.290  14.317  0.03   0.13   0.17  -0.09  1.101685       4.173295 
1 1 1 -16 1  22 o 209.665 1.9797 204.842 127.800 127.800 442.116  11.740  437.821  11.740  -0.16  0.20   0.18  0.69   1.024292       3.959467 
1 1 1 -16 1  23 f 290.495 2.4284 283.207 9.1000  9.1000  864.092  19.949  826.056  19.949  0.62   0.10   -0.12 -0.04  6.546753       4.856714 
1 1 1 -16 1  24 o 124.308 1.6305 112.354 358.800 358.800 146.751  5.7269  162.691  5.7269  1.20   -0.03  -0.39 0.02   -6.411438      3.260913 
1 1 1 -16 1  25 o 112.449 1.7859 108.698 158.800 158.800 123.892  5.6792  129.237  5.6792  -0.59  0.23   -0.60 0.55   -2.376678      3.571808 
1 1 1 -16 1  26 o 186.577 1.9806 182.015 114.300 114.300 346.143  10.452  350.820  10.452  -0.08  0.17   0.19  0.21   -1.253357      3.961111 
1 1 1 -16 1  27 o 198.130 2.0524 193.023 257.800 257.800 393.628  11.502  392.435  11.502  -0.01  -0.03  0.15  -0.07  0.3010712      4.104786 
1 1 1 -16 1  28 o 43.556  4.1063 7.2566  113.600 113.600 18.994   5.0588  19.137   5.0588  -0.01  0.01   0.13  0.14   -0.1643524     8.212682 
1 1 1 -16 1  29 o 137.721 1.9942 132.962 185.900 185.900 211.847  7.7313  169.134  7.7313  -5.93  -0.61  -1.78 -0.37  15.50708       3.988440 
1 1 1 -16 1  30 o 68.292  3.1770 35.184  77.100  77.100  33.407   5.9178  62.375   5.9178  0.23   1.00   0.04  -0.02  -21.20934      6.354036 
1 1 1 -16 1  31 o 176.051 2.3500 171.566 341.000 341.000 276.179  11.645  346.811  11.645  3.82   -1.31  -0.44 0.35   -20.06003      4.699914 
1 1 1 -16 1  32 o 171.616 2.4591 167.267 215.200 215.200 284.770  11.931  305.673  11.931  -0.33  -0.23  -0.02 -0.07  -6.090103      4.918240 
1 1 1 -16 1  33 o 120.284 2.7566 117.320 27.200  27.200  166.557  9.3062  125.085  9.3062  2.60   1.34   -0.30 -0.42  17.23927       5.513115 
1 1 1 -16 1  34 o 106.486 3.5187 102.493 213.500 213.500 96.784   10.499  132.577  10.499  -1.08  -0.71  -0.05 -0.12  -16.80651      7.037448 
1 1 1 -16 1  35 o 166.886 2.8394 162.561 189.500 189.500 255.276  13.363  305.052  13.363  -2.36  -0.40  -0.45 -0.15  -14.91322      5.678868 
1 1 1 -16 1  36 o 93.889  3.9385 89.222  301.500 301.500 85.092   10.452  92.823   10.452  0.03   -0.06  0.00  0.01   -4.117256      7.877082 
1 1 1 -16 1  37 o 70.775  6.4060 63.130  0.0000  0.0000  50.778   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 1  38 o 57.431  10.304 53.845  0.0000  0.0000  35.268   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 1  39 o 105.809 7.0137 100.745 0.0000  0.0000  114.347  14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 1  40 o 61.528  11.238 53.441  0.0000  0.0000  41.281   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 1  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 1  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 1  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 1  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 2  1  o 515.694 5.4422 502.636 221.600 221.600 2605.93  79.365  2722.75  79.365  -0.16  -0.14  -0.00 -0.02  -11.32730      10.88431 
1 1 1 -16 2  2  o 81.470  2.4859 76.763  53.800  53.800  64.762   5.7269  68.055   5.7269  0.38   0.52   0.61  -1.94  -2.020966      4.971713 
1 1 1 -16 2  3  o 655.625 5.5384 639.166 49.700  49.700  4322.70  102.702 4289.96  102.702 0.14   0.17   0.06  -0.35  2.496765       11.07673 
1 1 1 -16 2  4  o 120.552 1.9195 100.484 68.700  68.700  137.779  6.5382  153.147  6.5382  0.14   0.37   0.05  -0.05  -6.373627      3.839040 
1 1 1 -16 2  5  o 146.986 1.6055 138.746 60.400  60.400  258.760  6.5859  177.247  6.5859  4.07   7.17   0.73  -1.23  27.72816       3.210937 
1 1 1 -16 2  6  o 355.155 2.8228 344.644 248.100 248.100 1172.29  28.300  1355.03  28.300  -2.49  -6.21  1.05  -1.01  -25.72617      5.645650 
1 1 1 -16 2  7  o 149.194 1.6749 137.729 322.300 322.300 231.987  7.0632  213.470  7.0632  0.25   -0.19  -0.01 0.04   6.205627       3.349761 
1 1 1 -16 2  8  o 262.639 2.1008 251.320 228.700 228.700 684.793  15.606  695.244  15.606  -0.35  -0.40  0.16  -1.27  -1.989716      4.201661 
1 1 1 -16 2  9  o 138.071 1.4449 103.736 254.200 254.200 204.832  5.6314  177.009  5.6314  -1.01  -3.56  1.79  -1.10  10.07565       2.889810 
1 1 1 -16 2  10 o 227.967 1.8589 219.780 319.400 319.400 541.239  11.979  498.860  11.979  1.07   -0.92  -0.06 0.39   9.294983       3.717885 
1 1 1 -16 2  11 o 149.919 1.5058 135.400 40.000  40.000  197.434  6.3473  253.940  6.3473  4.47   3.75   -0.26 -1.50  -18.84532      3.011575 
1 1 1 -16 2  12 o 359.373 2.8880 350.421 260.700 260.700 1320.72  29.350  1264.45  29.350  -0.16  -0.96  0.32  -0.11  7.828430       5.776036 
1 1 1 -16 2  13 o 201.674 1.7770 192.908 160.500 160.500 436.103  10.118  378.595  10.118  -3.09  1.10   -0.69 0.56   14.25754       3.554042 
1 1 1 -16 2  14 o 298.211 2.4330 288.415 230.500 230.500 892.393  20.521  887.286  20.521  -0.06  -0.07  0.03  -0.14  0.8562012      4.865954 
1 1 1 -16 2  15 o 273.027 2.4226 265.321 300.800 300.800 740.010  18.708  751.845  18.708  0.03   -0.06  0.01  0.01   -2.167480      4.845221 
1 1 1 -16 2  16 o 101.656 1.4447 84.543  17.000  17.000  106.902  4.1520  99.886   4.1520  0.19   0.06   -0.03 -0.02  3.450569       2.889319 
1 1 1 -16 2  17 o 341.155 2.7808 332.186 346.700 346.700 1205.65  26.821  1125.19  26.821  2.27   -0.53  -0.53 0.27   11.79272       5.561630 
1 1 1 -16 2  18 o 70.190  1.6593 63.277  250.100 250.100 47.772   3.2930  50.826   3.2930  -0.15  -0.41  0.31  -0.26  -2.175758      3.318565 
1 1 1 -16 2  19 o 232.671 2.0288 225.844 227.700 227.700 496.330  13.315  589.058  13.315  -4.72  -5.19  0.14  -1.44  -19.92682      4.057694 
1 1 1 -16 2  20 o 174.187 1.6862 167.911 285.800 285.800 293.312  8.3040  313.977  8.3040  0.30   -1.06  0.31  0.19   -5.931717      3.372444 
1 1 1 -16 2  21 o 129.890 1.5489 125.526 256.400 256.400 156.774  5.6792  181.256  5.6792  -0.96  -3.98  1.66  -0.85  -9.424309      3.097790 
1 1 1 -16 2  22 o 48.324  2.3785 35.276  69.300  69.300  21.810   3.2452  25.007   3.2452  0.20   0.54   0.30  -0.26  -3.308399      4.756968 
1 1 1 -16 2  23 o 212.988 1.9567 207.618 79.100  79.100  453.665  11.788  454.381  11.788  0.00   0.02   0.15  -0.06  -0.1680603     3.913492 
1 1 1 -16 2  24 o 250.618 2.1597 244.094 83.300  83.300  578.941  15.272  680.689  15.272  0.74   6.29   1.23  -0.30  -20.29938      4.319461 
1 1 1 -16 2  25 o 103.837 1.8427 99.720  72.500  72.500  75.786   5.2019  145.702  5.2019  4.58   14.50  1.96  -1.37  -33.66612      3.685494 
1 1 1 -16 2  26 o 236.844 2.1462 230.819 165.400 165.400 589.011  14.365  534.939  14.365  -0.76  0.20   -0.05 0.03   11.41501       4.292452 
1 1 1 -16 2  27 o 102.732 2.1183 97.705  220.800 220.800 121.219  6.1087  91.201   6.1087  -2.66  -2.30  -0.11 -0.73  14.61009       4.236664 
1 1 1 -16 2  28 o 206.100 2.3362 201.420 277.400 277.400 400.930  13.601  450.706  13.601  0.43   -3.26  0.99  0.26   -12.07573      4.672481 
1 1 1 -16 2  29 o 101.854 2.2214 95.142  284.400 284.400 99.409   6.3950  108.477  6.3950  0.16   -0.61  0.24  0.13   -4.451241      4.442816 
1 1 1 -16 2  30 o 107.882 2.4873 103.718 42.400  42.400  119.167  7.5881  114.061  7.5881  0.25   0.23   -0.03 -0.29  2.366699       4.974507 
1 1 1 -16 2  31 f 95.367  2.6736 87.865  42.900  42.900  95.257   7.2063  87.144   7.2063  0.65   0.61   -0.05 -0.68  4.253632       5.347197 
1 1 1 -16 2  32 o 87.264  2.9019 80.967  331.900 331.900 79.270   7.1586  73.543   7.1586  0.40   -0.21  -0.20 0.30   3.281357       5.803742 
1 1 1 -16 2  33 o 57.208  3.9585 50.755  29.700  29.700  35.077   6.3950  30.830   6.3950  0.33   0.19   -0.14 -0.23  3.712299       7.916947 
1 1 1 -16 2  34 o 83.669  3.8941 77.176  99.500  99.500  67.911   9.2107  73.066   9.2107  -0.00  0.01   0.00  0.00   -3.080124      7.788203 
1 1 1 -16 2  35 o 105.367 2.9035 101.968 348.300 348.300 104.038  8.6381  119.215  8.6381  0.19   -0.04  -0.01 0.01   -7.201630      5.807087 
1 1 1 -16 2  36 o 37.530  11.257 29.448  0.0000  0.0000  14.794   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 2  37 o 101.707 5.3493 98.483  0.0000  0.0000  104.468  10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 2  38 o 96.530  6.3530 94.087  0.0000  0.0000  94.685   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 2  39 o 128.346 6.3027 125.096 0.0000  0.0000  167.607  16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 2  40 o 39.395  16.388 33.381  0.0000  0.0000  8.7335   21.333  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 2  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 2  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 2  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 2  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 3  1  o 360.942 4.0626 351.672 345.400 345.400 1287.74  41.472  1320.72  41.472  0.34   -0.09  -0.16 0.09   -4.568237      8.125151 
1 1 1 -16 3  2  o 426.002 3.7393 414.705 29.200  29.200  1918.27  45.004  1717.35  45.004  3.32   1.85   -0.38 -0.61  23.58185       7.478621 
1 1 1 -16 3  3  f 180.299 1.8926 168.196 211.900 211.900 284.961  9.5925  368.000  9.5925  -6.22  -3.86  -0.77 -1.56  -23.02832      3.785146 
1 1 1 -16 3  4  o 216.457 2.0282 205.615 58.800  58.800  489.315  12.408  448.463  12.408  1.20   1.98   0.50  -0.95  9.436493       4.056330 
1 1 1 -16 3  5  o 256.155 2.3283 245.429 195.100 195.100 618.218  16.847  695.722  16.847  -4.21  -1.13  -1.36 -0.79  -15.12831      4.656532 
1 1 1 -16 3  6  o 391.969 3.4646 381.124 179.400 179.400 1620.61  38.370  1456.97  38.370  -3.09  0.03   -0.56 0.01   20.87488       6.929296 
1 1 1 -16 3  7  f 482.094 3.8045 469.629 59.800  59.800  2316.62  51.876  2336.67  51.876  0.11   0.19   0.15  -0.27  -2.078857      7.608930 
1 1 1 -16 3  8  o 149.542 1.4804 129.604 38.200  38.200  189.942  6.2041  260.144  6.2041  7.26   5.72   -0.57 -2.37  -23.47238      2.960871 
1 1 1 -16 3  9  o 322.489 2.5291 313.072 213.700 213.700 1133.06  23.003  951.952  23.003  -6.15  -4.10  -0.53 -1.28  28.08051       5.058134 
1 1 1 -16 3  10 o 142.339 1.3440 123.505 103.700 103.700 183.881  5.3928  222.299  5.3928  -0.65  2.68   0.57  0.30   -13.49522      2.688082 
1 1 1 -16 3  11 f 234.432 2.0586 226.676 323.800 323.800 543.577  13.649  556.033  13.649  0.08   -0.06  -0.01 0.02   -2.656616      4.117111 
1 1 1 -16 3  12 o 441.131 3.4974 429.892 354.100 354.100 2011.14  43.620  1886.10  43.620  1.64   -0.17  -0.34 0.07   14.17233       6.994708 
1 1 1 -16 3  13 o 352.819 2.8176 343.079 226.600 226.600 1211.05  28.109  1281.06  28.109  -1.48  -1.56  0.04  -0.73  -9.921661      5.635269 
1 1 1 -16 3  14 o 177.933 1.6409 169.564 118.200 118.200 324.619  8.2563  308.870  8.2563  -0.25  0.46   0.08  0.12   4.425522       3.281799 
1 1 1 -16 3  15 f 312.168 2.4436 304.697 233.400 233.400 953.432  21.571  997.099  21.571  -0.88  -1.18  0.17  -0.57  -6.994232      4.887127 
1 1 1 -16 3  16 o 92.352  1.5220 84.536  116.000 116.000 93.921   3.9611  77.122   3.9611  -0.93  1.90   0.33  0.42   9.094986       3.043915 
1 1 1 -16 3  17 o 264.109 2.1852 257.411 245.400 245.400 685.175  16.322  710.993  16.322  -0.29  -0.63  0.16  -0.18  -4.887909      4.370397 
1 1 1 -16 3  18 o 417.566 3.2780 407.020 222.700 222.700 1698.93  38.704  1794.66  38.704  -1.61  -1.48  -0.05 -0.66  -11.46341      6.556028 
1 1 1 -16 3  19 o 107.494 1.6651 99.644  215.400 215.400 120.790  5.0588  110.529  5.0588  -0.46  -0.33  -0.05 -0.14  4.772652       3.330148 
1 1 1 -16 3  20 o 104.991 1.5119 99.124  1.2000  1.2000  115.492  4.4861  105.184  4.4861  0.87   0.02   -0.31 -0.01  4.909172       3.023798 
1 1 1 -16 3  21 o 301.201 2.4775 293.569 232.800 232.800 944.412  21.094  873.112  21.094  -2.68  -3.53  0.51  -1.84  11.83591       4.954957 
1 1 1 -16 3  22 o 159.486 1.7044 154.069 219.200 219.200 265.298  7.6836  243.965  7.6836  -1.85  -1.52  -0.27 -1.31  6.687927       3.408884 
1 1 1 -16 3  23 o 107.486 1.8045 100.078 68.200  68.200  99.075   5.4405  133.436  5.4405  2.18   5.45   1.13  -1.08  -15.98406      3.608937 
1 1 1 -16 3  24 o 255.529 2.2781 249.455 16.700  16.700  651.911  16.465  655.681  16.465  0.17   0.05   -0.64 -0.42  -0.7377319     4.556205 
1 1 1 -16 3  25 o 127.213 1.8538 122.366 192.300 192.300 142.981  6.6336  182.163  6.6336  -2.79  -0.61  -0.37 -0.17  -15.39998      3.707618 
1 1 1 -16 3  26 o 48.999  3.0656 35.514  63.800  63.800  24.721   4.2474  23.433   4.2474  0.07   0.15   0.18  -0.23  1.314865       6.131108 
1 1 1 -16 3  27 o 237.081 2.5513 231.135 61.000  61.000  597.505  17.085  529.833  17.085  2.04   3.67   0.68  -1.09  14.27211       5.102699 
1 1 1 -16 3  28 o 172.730 2.0002 167.778 214.500 214.500 269.689  9.7357  329.201  9.7357  -4.02  -2.76  -0.35 -0.92  -17.22685      4.000414 
1 1 1 -16 3  29 o 115.906 2.1174 111.609 100.700 100.700 147.038  6.9200  122.555  6.9200  -0.48  2.51   0.70  0.28   10.56135       4.234845 
1 1 1 -16 3  30 o 122.551 2.2030 118.590 167.400 167.400 131.575  7.5881  170.518  7.5881  -1.85  0.41   -0.17 0.08   -15.88838      4.405969 
1 1 1 -16 3  31 o 68.902  2.8900 60.996  133.800 133.800 48.488   5.6314  46.722   5.6314  -0.04  0.05   0.00  0.04   1.281372       5.779977 
1 1 1 -16 3  32 o 70.965  3.6152 57.750  76.500  76.500  49.108   7.2541  52.115   7.2541  0.04   0.16   0.12  -0.06  -2.118362      7.230433 
1 1 1 -16 3  33 o 168.204 2.8816 163.987 113.100 113.100 270.166  13.697  297.894  13.697  -0.22  0.51   0.06  0.06   -8.242264      5.763131 
1 1 1 -16 3  34 o 131.874 3.0515 128.045 39.500  39.500  152.860  11.311  197.864  11.311  1.98   1.63   -0.09 -0.43  -17.06325      6.102978 
1 1 1 -16 3  35 o 80.816  3.7697 76.419  67.300  67.300  44.431   8.2085  91.296   8.2085  1.08   2.58   0.16  -0.16  -28.99489      7.539396 
1 1 1 -16 3  36 o 183.758 2.7943 179.029 204.200 204.200 357.167  14.508  321.803  14.508  -1.31  -0.59  -0.27 -0.30  9.622345       5.588523 
1 1 1 -16 3  37 o 37.284  11.165 33.457  0.0000  0.0000  14.747   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 3  38 o 82.711  6.4047 79.885  0.0000  0.0000  69.582   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 3  39 o 140.992 6.4820 137.424 0.0000  0.0000  202.636  18.278  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 3  40 o 42.219  15.034 36.149  0.0000  0.0000  18.326   16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 3  41 f 68.383  13.918 65.202  0.0000  0.0000  53.642   18.374  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 3  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 3  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 3  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 3  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 4  1  o 318.919 3.6015 310.881 195.400 195.400 936.012  32.405  1103.52  32.405  -4.69  -1.30  -0.78 -0.47  -26.26236      7.203045 
1 1 1 -16 4  2  o 359.545 3.6323 350.513 11.300  11.300  1291.56  36.938  1296.38  36.938  0.03   0.01   -0.04 -0.02  -0.6703186     7.264581 
1 1 1 -16 4  3  o 153.009 1.7205 132.765 184.900 184.900 230.460  7.4450  237.904  7.4450  -0.21  -0.02  -0.12 -0.02  -2.432861      3.440904 
1 1 1 -16 4  4  o 231.824 2.1675 226.194 213.400 213.400 583.904  14.174  493.228  14.174  -3.95  -2.61  -0.42 -0.99  19.55707       4.334918 
1 1 1 -16 4  5  o 284.629 2.6469 276.688 201.500 201.500 855.931  21.285  766.449  21.285  -2.82  -1.11  -0.56 -0.52  15.71918       5.293898 
1 1 1 -16 4  6  o 334.255 2.9026 325.995 9.6000  9.6000  1110.59  27.441  1125.48  27.441  0.31   0.05   -0.41 -0.14  -2.227295      5.805233 
1 1 1 -16 4  7  o 300.113 2.6537 292.861 224.700 224.700 907.473  22.526  894.970  22.526  -0.36  -0.36  -0.01 -1.24  2.083160       5.307464 
1 1 1 -16 4  8  o 511.439 3.9919 498.700 173.800 173.800 2617.95  57.746  2620.62  57.746  -0.02  0.00   -0.22 0.05   -0.2612610     7.983891 
1 1 1 -16 4  9  o 147.207 1.4791 137.939 276.200 276.200 223.206  6.1564  210.368  6.1564  0.06   -0.59  0.28  0.06   4.360474       2.958203 
1 1 1 -16 4  10 o 241.535 2.0608 234.622 173.200 173.200 529.403  14.031  640.457  14.031  -7.54  0.90   -1.89 0.46   -22.98921      4.121602 
1 1 1 -16 4  11 f 123.549 1.4074 115.249 79.800  79.800  179.013  4.8679  128.426  4.8679  1.03   5.72   1.18  -0.44  20.47266       2.814885 
1 1 1 -16 4  12 o 73.639  1.5132 45.408  196.500 196.500 52.067   3.1498  56.458   3.1498  -0.81  -0.24  -0.66 -0.42  -2.981171      3.026392 
1 1 1 -16 4  13 o 75.997  1.5320 67.280  279.300 279.300 57.698   3.2930  57.842   3.2930  0.01   -0.07  5.07  1.70   -0.9419250E-01 3.063915 
1 1 1 -16 4  14 o 309.498 2.3990 301.679 139.000 139.000 975.480  20.999  941.692  20.999  -0.54  0.47   -0.03 0.23   5.458649       4.798092 
1 1 1 -16 4  15 o 186.361 1.6750 180.557 116.100 116.100 347.622  8.8290  347.240  8.8290  -0.00  0.01   0.08  0.10   0.1024323      3.349953 
1 1 1 -16 4  16 o 231.834 1.9507 226.165 20.000  20.000  529.356  12.790  546.250  12.790  0.65   0.24   -0.31 -0.26  -3.643616      3.901400 
1 1 1 -16 4  17 o 127.029 1.4733 122.410 284.200 284.200 198.055  5.2019  128.521  5.2019  3.79   -14.96 2.70  1.47   27.36932       2.946600 
1 1 1 -16 4  18 o 182.048 1.7614 176.646 211.000 211.000 340.177  9.0676  323.092  9.0676  -1.03  -0.62  -0.33 -0.62  4.692490       3.522886 
1 1 1 -16 4  19 f 316.057 2.6068 307.676 102.000 102.000 960.208  23.289  1040.86  23.289  -0.64  3.02   0.77  0.34   -12.75937      5.213658 
1 1 1 -16 4  20 o 173.933 1.8856 169.026 195.200 195.200 324.905  9.2585  281.381  9.2585  -3.12  -0.85  -0.64 -0.37  12.51180       3.771240 
1 1 1 -16 4  21 o 105.102 1.5282 95.527  274.000 274.000 102.511  4.5338  118.833  4.5338  0.07   -0.94  0.14  0.02   -7.764648      3.056492 
1 1 1 -16 4  22 o 157.968 1.6987 151.262 57.800  57.800  243.393  7.5881  256.087  7.5881  0.18   0.28   0.03  -0.07  -4.018097      3.397473 
1 1 1 -16 4  23 o 124.109 1.5925 119.678 58.900  58.900  162.835  5.5837  145.654  5.5837  0.65   1.09   0.17  -0.32  6.921608       3.185019 
1 1 1 -16 4  24 o 145.203 1.7665 140.187 15.100  15.100  215.236  7.2541  206.836  7.2541  0.67   0.18   -0.57 -0.34  2.892303       3.533087 
1 1 1 -16 4  25 o 197.433 2.0085 192.390 216.100 216.100 385.706  11.215  394.774  11.215  -0.19  -0.14  -0.04 -0.13  -2.296356      4.016911 
1 1 1 -16 4  26 o 159.386 2.0114 154.978 236.500 236.500 253.081  9.0676  255.610  9.0676  -0.16  -0.24  0.63  -1.49  -0.7934723     4.022813 
1 1 1 -16 4  27 o 105.328 2.0352 100.630 318.600 318.600 107.618  6.0610  114.586  6.0610  0.27   -0.24  -0.02 0.15   -3.307640      4.070464 
1 1 1 -16 4  28 o 245.217 2.5335 238.856 83.100  83.100  625.376  17.562  579.943  17.562  0.20   1.67   0.47  -0.12  9.263931       5.067019 
1 1 1 -16 4  29 o 143.302 2.2032 139.201 190.200 190.200 214.186  8.9244  197.291  8.9244  -0.79  -0.14  -0.23 -0.09  5.894638       4.406424 
1 1 1 -16 4  30 o 109.293 2.2748 103.799 78.900  78.900  110.386  7.0154  129.285  7.0154  0.37   1.90   0.63  -0.26  -8.645874      4.549519 
1 1 1 -16 4  31 o 71.529  3.6242 65.851  75.800  75.800  35.364   7.0154  70.393   7.0154  0.64   2.50   0.23  -0.12  -24.48613      7.248363 
1 1 1 -16 4  32 o 83.556  3.2743 75.522  79.000  79.000  57.555   7.6359  83.851   7.6359  0.72   3.70   1.12  -0.45  -15.73550      6.548603 
1 1 1 -16 4  33 o 133.930 2.6970 130.620 88.200  88.200  174.432  10.213  185.503  10.213  0.01   0.40   0.16  -0.01  -4.133530      5.394054 
1 1 1 -16 4  34 o 54.868  4.2449 45.208  11.700  11.700  24.673   6.4905  36.652   6.4905  0.58   0.12   -0.08 -0.03  -10.91589      8.489772 
1 1 1 -16 4  35 o 128.005 3.2427 124.750 76.200  76.200  165.889  11.740  163.741  11.740  0.01   0.04   0.04  -0.02  0.8388748      6.485431 
1 1 1 -16 4  36 o 96.378  7.2296 92.798  0.0000  0.0000  94.494   13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 4  37 o 87.994  6.6710 83.107  0.0000  0.0000  78.745   11.740  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 4  38 o 91.375  6.0324 88.577  0.0000  0.0000  84.806   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 4  39 o 52.855  14.693 46.589  0.0000  0.0000  31.975   16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 4  40 o 85.976  12.545 83.005  0.0000  0.0000  80.320   21.571  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 4  41 o 54.036  18.044 50.143  0.0000  0.0000  35.554   22.908  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 4  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 4  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 4  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 5  1  o 195.747 2.4399 189.988 201.600 201.600 392.578  13.506  374.252  13.506  -1.49  -0.59  -1.68 -1.57  4.681061       4.879859 
1 1 1 -16 5  2  o 79.569  1.6339 67.825  63.600  63.600  60.705   3.6748  66.002   3.6748  0.28   0.56   0.35  -0.46  -3.328812      3.267806 
1 1 1 -16 5  3  o 182.089 1.7737 170.247 76.300  76.300  306.866  9.1153  357.406  9.1153  0.56   2.32   0.44  -0.23  -13.87775      3.547459 
1 1 1 -16 5  4  o 109.003 1.7664 67.409  125.600 125.600 125.085  5.4405  112.772  5.4405  -0.06  0.08   0.00  0.01   5.647926       3.532855 
1 1 1 -16 5  5  o 725.121 5.9618 707.011 342.000 342.000 5327.58  122.269 5221.16  122.269 0.65   -0.21  -0.35 0.25   7.338440       11.92362 
1 1 1 -16 5  6  o 442.385 3.7493 431.236 278.900 278.900 1952.34  46.913  1966.57  46.913  0.02   -0.10  0.10  0.03   -1.607422      7.498558 
1 1 1 -16 5  7  o 460.938 3.8592 449.206 347.700 347.700 2181.13  50.301  2074.38  50.301  1.19   -0.26  -0.29 0.13   11.58057       7.718338 
1 1 1 -16 5  8  o 233.777 2.2968 223.900 249.600 249.600 523.199  15.176  570.875  15.176  -0.41  -1.11  0.19  -0.17  -10.19695      4.593647 
1 1 1 -16 5  9  o 108.238 1.6992 91.001  94.300  94.300  117.354  5.2019  117.019  5.2019  -0.00  0.02   0.19  0.03   0.1543198      3.398373 
1 1 1 -16 5  10 o 441.959 3.8318 430.446 230.800 230.800 1875.32  47.867  2038.92  47.867  -1.84  -2.26  0.11  -0.54  -18.50833      7.663507 
1 1 1 -16 5  11 o 217.700 1.9649 211.596 105.700 105.700 509.932  12.074  439.634  12.074  -1.05  3.73   0.56  0.34   16.14551       3.929895 
1 1 1 -16 5  12 f 302.203 2.4628 294.512 310.500 310.500 892.106  21.046  935.917  21.046  0.25   -0.29  0.01  0.04   -7.248566      4.925570 
1 1 1 -16 5  13 o 206.078 1.7198 200.397 17.100  17.100  415.152  10.022  434.623  10.022  0.32   0.10   -0.04 -0.03  -4.724289      3.439510 
1 1 1 -16 5  14 o 447.381 3.4153 435.796 38.200  38.200  1924.47  43.190  2086.64  43.190  4.30   3.38   -0.41 -1.70  -18.12399      6.830637 
1 1 1 -16 5  15 o 121.887 1.4539 116.042 79.400  79.400  144.843  5.0110  152.431  5.0110  0.17   0.91   0.79  -0.31  -3.112755      2.907763 
1 1 1 -16 5  16 o 221.325 1.8766 215.468 55.300  55.300  470.225  11.740  510.409  11.740  1.97   2.84   0.56  -1.50  -9.077988      3.753201 
1 1 1 -16 5  17 o 156.010 1.5590 146.207 111.500 111.500 230.841  6.8723  256.469  6.8723  -0.25  0.63   0.05  0.05   -8.213547      3.118063 
1 1 1 -16 5  18 o 313.359 2.5415 305.984 8.7000  8.7000  986.361  22.526  979.823  22.526  0.28   0.04   -0.99 -0.31  1.043274       5.083055 
1 1 1 -16 5  19 o 113.870 1.5603 106.368 94.800  94.800  141.263  5.0110  118.690  5.0110  -0.14  1.63   0.27  0.05   9.911911       3.120581 
1 1 1 -16 5  20 f 248.366 2.1884 241.967 24.500  24.500  637.737  15.367  597.601  15.367  3.07   1.40   -1.41 -1.62  8.080017       4.376823 
1 1 1 -16 5  21 o 136.066 1.7735 131.679 337.800 337.800 181.638  6.8245  188.940  6.8245  0.36   -0.15  -0.16 0.15   -2.683167      3.547080 
1 1 1 -16 5  22 o 68.346  1.7281 55.404  70.300  70.300  46.960   3.3407  46.531   3.3407  0.01   0.03   0.07  -0.06  0.3142242      3.456289 
1 1 1 -16 5  23 o 162.581 1.7775 157.486 45.300  45.300  247.736  8.1608  281.906  8.1608  0.28   0.29   0.00  -0.02  -10.50877      3.554922 
1 1 1 -16 5  24 o 34.638  4.0839 14.697  151.700 151.700 12.885   3.9134  11.597   3.9134  -0.18  0.10   -0.10 0.15   2.371323       8.167856 
1 1 1 -16 5  25 o 98.057  1.9817 91.999  202.900 202.900 90.389   5.4883  102.320  5.4883  -0.86  -0.36  -0.20 -0.20  -6.083702      3.963402 
1 1 1 -16 5  26 o 83.716  2.1196 77.289  137.800 137.800 74.784   5.0110  65.716   5.0110  -0.33  0.30   -0.01 0.09   5.415672       4.239207 
1 1 1 -16 5  27 o 173.820 2.0881 169.400 175.300 175.300 291.594  10.261  313.643  10.261  -0.25  0.02   -0.02 0.00   -6.342346      4.176177 
1 1 1 -16 5  28 o 127.883 1.9933 120.825 261.700 261.700 169.898  7.2063  157.680  7.2063  -0.13  -0.87  0.40  -0.12  4.776772       3.986693 
1 1 1 -16 5  29 o 238.952 2.5279 233.079 231.200 231.200 573.023  17.085  571.305  17.085  -0.04  -0.05  0.12  -0.54  0.3594818      5.055869 
1 1 1 -16 5  30 o 91.668  2.9665 78.516  78.000  78.000  79.938   7.6836  88.719   7.6836  0.19   0.88   0.62  -0.28  -4.789680      5.932999 
1 1 1 -16 5  31 o 74.415  3.1986 66.037  67.900  67.900  53.642   6.7291  57.555   6.7291  0.06   0.14   0.05  -0.04  -2.629425      6.397101 
1 1 1 -16 5  32 o 83.435  2.9931 80.050  195.700 195.700 70.441   7.0632  69.295   7.0632  -0.01  -0.00  -0.01 -0.00  0.6863937      5.986159 
1 1 1 -16 5  33 o 39.799  7.8951 30.862  0.0000  0.0000  16.608   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 5  34 o 121.094 3.1654 117.795 86.900  86.900  171.807  10.738  124.894  10.738  0.16   3.00   0.49  -0.05  19.37040       6.330741 
1 1 1 -16 5  35 o 73.692  3.3512 68.591  238.500 238.500 50.349   6.9677  59.178   6.9677  -0.44  -0.71  0.19  -0.37  -5.990425      6.702396 
1 1 1 -16 5  36 o 83.813  5.8365 79.302  0.0000  0.0000  71.109   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 5  37 o 88.273  5.9741 83.143  0.0000  0.0000  79.079   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 5  38 o 53.775  11.601 48.797  0.0000  0.0000  31.737   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 5  39 o 57.361  11.216 53.292  0.0000  0.0000  35.936   12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 5  40 o 32.718  14.668 26.888  0.0000  0.0000  -3.5316  19.901  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 5  41 o 35.871  15.770 17.660  0.0000  0.0000  1.8135   21.810  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 5  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 5  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 5  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 6  1  o 328.964 3.3553 320.398 122.500 122.500 1009.75  31.164  1159.36  31.164  -2.30  3.61   0.37  0.80   -22.74036      6.710678 
1 1 1 -16 6  2  o 141.251 2.2474 131.139 163.800 163.800 175.004  8.9244  225.830  8.9244  -3.50  1.02   -0.65 0.41   -17.99144      4.494867 
1 1 1 -16 6  3  o 346.762 2.9782 338.417 9.7000  9.7000  1221.69  29.207  1185.28  29.207  0.99   0.17   -0.78 -0.27  5.250488       5.956339 
1 1 1 -16 6  4  o 189.792 2.0767 182.211 204.800 204.800 331.396  11.120  390.526  11.120  -2.31  -1.07  -0.31 -0.36  -15.57761      4.153342 
1 1 1 -16 6  5  o 132.749 1.6470 124.090 267.300 267.300 157.537  6.1564  196.051  6.1564  -0.23  -4.87  1.15  -0.11  -14.50610      3.294031 
1 1 1 -16 6  6  o 491.898 4.1166 479.613 96.500  96.500  2461.03  57.269  2386.78  57.269  -0.11  0.99   0.42  0.10   7.548187       8.233171 
1 1 1 -16 6  7  o 146.274 1.5919 137.676 335.800 335.800 213.374  6.5859  214.663  6.5859  0.09   -0.04  -0.34 0.38   -0.4404449     3.183728 
1 1 1 -16 6  8  o 434.948 4.1043 423.930 259.200 259.200 1899.32  50.492  1891.21  50.492  -0.00  -0.01  0.00  -0.00  0.9326172      8.208658 
1 1 1 -16 6  9  o 442.092 4.1717 430.878 239.500 239.500 1975.40  52.162  1941.08  52.162  -0.14  -0.24  0.06  -0.11  3.880859       8.343394 
1 1 1 -16 6  10 o 294.159 2.6033 285.515 92.400  92.400  805.583  21.619  928.520  21.619  -0.28  6.82   1.52  0.13   -20.89636      5.206672 
1 1 1 -16 6  11 o 105.380 1.5220 94.870  321.700 321.700 106.663  4.5338  115.588  4.5338  0.49   -0.39  -0.05 0.21   -4.234398      3.044053 
1 1 1 -16 6  12 o 251.399 2.0988 243.719 64.900  64.900  583.904  14.890  682.836  14.890  3.25   6.92   1.15  -1.38  -19.67628      4.197698 
1 1 1 -16 6  13 o 365.764 2.7682 356.381 113.700 113.700 1364.19  28.634  1314.75  28.634  -0.62  1.40   0.53  0.57   6.758759       5.536407 
1 1 1 -16 6  14 o 171.700 1.5638 161.314 192.900 192.900 308.775  7.5881  281.381  7.5881  -1.25  -0.29  -0.23 -0.11  7.977173       3.127525 
1 1 1 -16 6  15 o 117.723 1.5204 112.155 180.900 180.900 132.434  5.0588  144.986  5.0588  -1.08  -0.02  -0.40 -0.01  -5.330887      3.040882 
1 1 1 -16 6  16 o 306.047 2.4220 298.389 56.400  56.400  978.916  20.951  897.165  20.951  1.69   2.55   0.27  -0.65  13.35599       4.844049 
1 1 1 -16 6  17 o 198.949 1.8995 193.335 140.800 140.800 354.590  10.642  439.873  10.642  -8.27  6.75   -0.55 2.70   -21.43338      3.799067 
1 1 1 -16 6  18 o 153.872 1.5589 148.788 245.600 245.600 224.065  6.7768  250.074  6.7768  -1.28  -2.82  0.88  -1.00  -8.451721      3.117764 
1 1 1 -16 6  19 o 133.324 1.6590 127.654 302.700 302.700 185.408  6.2519  170.470  6.2519  0.66   -1.02  0.20  0.44   5.601990       3.317969 
1 1 1 -16 6  20 o 108.918 1.5857 101.958 133.600 133.600 130.478  4.8679  107.475  4.8679  -1.67  1.75   0.03  0.57   10.55984       3.171440 
1 1 1 -16 6  21 f 133.524 1.5811 126.108 149.300 149.300 187.651  5.9655  169.373  5.9655  -1.32  0.78   -0.26 0.48   6.844604       3.162293 
1 1 1 -16 6  22 o 163.596 1.7844 158.764 211.200 211.200 271.121  8.2563  264.630  8.2563  -0.28  -0.17  -0.15 -0.29  1.983688       3.568769 
1 1 1 -16 6  23 o 113.681 1.6624 109.266 323.900 323.900 128.426  5.3451  130.239  5.3451  0.09   -0.07  -0.07 0.21   -0.7976379     3.324763 
1 1 1 -16 6  24 o 119.190 1.8422 114.681 118.000 118.000 121.362  6.1564  164.696  6.1564  -1.54  2.90   0.21  0.32   -18.17825      3.684366 
1 1 1 -16 6  25 f 112.000 2.0942 104.381 72.000  72.000  123.748  6.6336  127.471  6.6336  0.03   0.11   0.05  -0.03  -1.661819      4.188460 
1 1 1 -16 6  26 o 64.494  2.4908 59.479  165.100 165.100 34.361   4.4861  49.681   4.4861  -0.96  0.25   -0.09 0.05   -11.87661      4.981512 
1 1 1 -16 6  27 o 48.104  3.5535 28.358  31.500  31.500  17.849   4.7247  29.303   4.7247  0.71   0.43   -0.05 -0.09  -11.90534      7.106939 
1 1 1 -16 6  28 o 140.556 2.1494 136.576 81.100  81.100  203.114  8.5426  192.662  8.5426  0.01   0.05   0.00  -0.00  3.717957       4.298737 
1 1 1 -16 6  29 o 159.258 2.2780 155.194 328.400 328.400 250.933  10.261  257.185  10.261  0.09   -0.06  -0.02 0.04   -1.962814      4.556017 
1 1 1 -16 6  30 o 109.279 2.5795 105.517 302.300 302.300 123.605  7.9699  115.874  7.9699  0.13   -0.20  0.03  0.07   3.537399       5.159072 
1 1 1 -16 6  31 o 65.931  3.3921 59.014  48.900  48.900  51.685   6.2519  36.318   6.2519  0.67   0.77   0.02  -0.16  11.65394       6.784196 
1 1 1 -16 6  32 o 118.150 2.6849 113.213 163.000 163.000 139.211  8.9721  140.882  8.9721  -0.03  0.01   -0.03 0.02   -0.7068787     5.369731 
1 1 1 -16 6  33 o 56.927  4.1603 53.420  52.100  52.100  38.132   6.6336  27.680   6.6336  0.37   0.48   0.03  -0.12  9.179733       8.320607 
1 1 1 -16 6  34 o 153.761 2.8008 149.952 112.900 112.900 249.215  12.170  226.069  12.170  -0.33  0.79   0.16  0.17   7.526672       5.601532 
1 1 1 -16 6  35 o 123.047 3.4021 119.930 221.400 221.400 157.680  11.836  147.658  11.836  -0.06  -0.05  -0.00 -0.01  4.072456       6.804268 
1 1 1 -16 6  36 o 43.569  9.7241 36.500  0.0000  0.0000  20.426   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 6  37 o 113.418 5.4912 110.303 0.0000  0.0000  130.335  12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 6  38 o 24.459  10.886 17.187  0.0000  0.0000  -3.0066  10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 6  39 o 69.435  9.7944 65.605  0.0000  0.0000  50.874   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 6  40 o 110.079 8.7793 107.293 0.0000  0.0000  127.041  19.328  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 6  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 6  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 6  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 7  1  o 307.230 3.5039 299.442 115.700 115.700 946.512  30.448  943.839  30.448  -0.01  0.01   0.01  0.01   0.4349670      7.007766 
1 1 1 -16 7  2  o 285.366 3.0808 277.592 28.800  28.800  826.247  24.864  804.198  24.864  0.60   0.33   -0.28 -0.45  3.863190       6.161521 
1 1 1 -16 7  3  o 259.841 2.3656 250.837 273.200 273.200 644.227  17.372  707.700  17.372  0.08   -1.39  0.17  0.02   -12.21379      4.731243 
1 1 1 -16 7  4  o 375.704 3.7697 366.192 275.300 275.300 1364.72  40.041  1463.65  40.041  0.14   -1.50  0.28  0.05   -13.16620      7.539424 
1 1 1 -16 7  5  o 87.392  1.5650 71.337  277.000 277.000 79.747   3.8657  73.113   3.8657  0.04   -0.33  0.07  0.02   3.795349       3.129997 
1 1 1 -16 7  6  o 46.802  1.8865 39.109  200.500 200.500 28.014   2.4339  16.560   2.4339  -2.45  -0.92  -0.38 -0.33  12.23639       3.773048 
1 1 1 -16 7  7  o 193.948 2.3456 189.322 244.800 244.800 406.227  12.838  347.718  12.838  -2.31  -4.91  1.08  -1.30  15.08389       4.691108 
1 1 1 -16 7  8  o 56.182  2.3121 45.319  251.100 251.100 37.702   3.6270  26.010   3.6270  -0.59  -1.73  0.31  -0.24  10.40586       4.624192 
1 1 1 -16 7  9  o 90.620  2.2902 80.246  212.300 212.300 82.324   5.8701  82.038   5.8701  -0.04  -0.02  -0.44 -0.92  0.1579895      4.580387 
1 1 1 -16 7  10 o 156.627 1.8763 150.803 220.800 220.800 232.941  8.3040  258.283  8.3040  -1.39  -1.19  -0.08 -0.56  -8.089752      3.752654 
1 1 1 -16 7  11 o 164.848 1.5461 155.764 283.800 283.800 263.819  7.2063  279.997  7.2063  0.33   -1.33  0.69  0.36   -4.907074      3.092140 
1 1 1 -16 7  12 o 72.263  1.8630 58.527  68.300  68.300  61.087   3.7702  44.097   3.7702  1.29   3.23   0.70  -0.66  11.75555       3.726062 
1 1 1 -16 7  13 o 96.217  1.4380 90.337  35.000  35.000  93.253   3.9134  91.964   3.9134  0.19   0.13   -0.38 -1.03  0.6696014      2.876032 
1 1 1 -16 7  14 o 182.186 1.6127 177.347 33.200  33.200  317.413  8.3040  347.049  8.3040  1.10   0.72   -0.11 -0.24  -8.133636      3.225388 
1 1 1 -16 7  15 o 163.131 1.6654 157.145 339.700 339.700 270.309  7.6836  262.244  7.6836  0.87   -0.32  -1.09 0.94   2.472046       3.330797 
1 1 1 -16 7  16 o 194.995 1.7259 189.679 249.600 249.600 410.713  9.4971  351.392  9.4971  -1.52  -4.09  0.65  -0.57  15.21091       3.451781 
1 1 1 -16 7  17 o 89.644  1.5143 80.483  166.900 166.900 70.870   3.8179  90.533   3.8179  -1.36  0.32   -0.14 0.07   -10.96688      3.028516 
1 1 1 -16 7  18 o 206.693 1.9186 201.478 341.500 341.500 435.578  11.215  419.638  11.215  0.39   -0.13  -0.10 0.08   3.855927       3.837257 
1 1 1 -16 7  19 o 144.410 1.8495 139.224 144.900 144.900 240.625  7.4927  179.061  7.4927  -4.96  3.49   -0.32 0.90   21.31577       3.698941 
1 1 1 -16 7  20 o 40.552  3.0106 26.828  221.900 221.900 14.651   3.4361  18.421   3.4361  -0.19  -0.17  -0.01 -0.05  -4.648605      6.021218 
1 1 1 -16 7  21 o 99.334  1.8158 93.137  350.700 350.700 84.519   5.0588  114.108  5.0588  5.17   -0.85  -1.36 0.46   -14.89362      3.631568 
1 1 1 -16 7  22 o 258.333 2.3974 251.861 23.200  23.200  654.583  17.515  682.407  17.515  0.50   0.21   -0.10 -0.10  -5.385117      4.794893 
1 1 1 -16 7  23 o 115.869 1.7622 110.314 46.500  46.500  132.100  5.7746  136.682  5.7746  0.13   0.14   0.01  -0.11  -1.977020      3.524413 
1 1 1 -16 7  24 o 295.727 2.6761 288.239 356.000 356.000 863.567  22.383  889.291  22.383  0.27   -0.02  -0.06 0.01   -4.349182      5.352294 
1 1 1 -16 7  25 o 270.285 2.9342 263.615 180.400 180.400 725.502  22.430  739.294  22.430  -0.42  -0.00  -0.45 -0.01  -2.551453      5.868319 
1 1 1 -16 7  26 o 94.697  2.2827 84.854  50.000  50.000  94.207   6.1087  85.522   6.1087  0.33   0.39   0.03  -0.16  4.586105       4.565405 
1 1 1 -16 7  27 o 174.485 2.2543 169.940 357.400 357.400 316.124  11.120  293.980  11.120  0.94   -0.04  -0.29 0.03   6.345520       4.508539 
1 1 1 -16 7  28 o 50.950  3.8713 24.727  172.400 172.400 19.805   5.4405  33.216   5.4405  -0.59  0.08   -0.05 0.01   -13.16046      7.742511 
1 1 1 -16 7  29 o 102.812 2.4956 96.602  242.300 242.300 109.527  7.2541  102.416  7.2541  -0.14  -0.26  0.07  -0.10  3.458214       4.991234 
1 1 1 -16 7  30 o 215.244 2.4628 209.784 67.800  67.800  447.031  14.985  482.109  14.985  0.17   0.41   0.03  -0.03  -8.148254      4.925558 
1 1 1 -16 7  31 o 148.038 2.4858 144.292 7.0000  7.0000  212.420  10.404  227.214  10.404  0.19   0.02   -0.02 -0.01  -4.996841      4.971550 
1 1 1 -16 7  32 o 223.910 2.8040 218.245 321.000 321.000 489.840  17.753  517.138  17.753  0.43   -0.35  -0.03 0.15   -6.095810      5.608064 
1 1 1 -16 7  33 o 22.345  9.2621 5.5051  0.0000  0.0000  1.4794   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 7  34 o 84.001  3.5864 78.123  307.400 307.400 64.952   8.4949  77.695   8.4949  0.35   -0.46  0.03  0.13   -7.584587      7.172724 
1 1 1 -16 7  35 o 110.499 3.4357 107.704 38.800  38.800  123.558  10.738  122.890  10.738  0.01   0.00   -0.00 -0.01  0.3023300      6.871412 
1 1 1 -16 7  36 o 126.265 5.0837 123.067 0.0000  0.0000  161.212  12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 7  37 o 86.718  6.7967 83.462  0.0000  0.0000  76.931   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 7  38 o 142.107 5.5076 138.507 0.0000  0.0000  205.261  15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 7  39 o 130.123 5.5748 126.828 0.0000  0.0000  172.570  14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 7  40 o 61.907  11.795 54.097  0.0000  0.0000  42.999   14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 7  41 o 73.909  13.338 70.723  0.0000  0.0000  62.948   18.994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 7  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 7  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 8  1  o 257.523 3.1069 251.123 255.800 255.800 685.556  22.621  642.939  22.621  -0.27  -1.05  0.26  -0.14  8.274536       6.213749 
1 1 1 -16 8  2  o 233.223 2.4962 225.842 309.000 309.000 552.597  16.465  536.276  16.465  0.50   -0.61  0.14  0.69   3.499176       4.992382 
1 1 1 -16 8  3  o 223.145 2.1399 217.516 260.900 260.900 499.242  13.506  497.285  13.506  -0.00  -0.02  0.02  -0.01  0.4384308      4.279789 
1 1 1 -16 8  4  o 209.775 1.9406 203.215 262.100 262.100 464.308  11.502  416.918  11.502  -0.31  -2.23  0.43  -0.12  11.29547       3.881138 
1 1 1 -16 8  5  o 354.892 3.4902 345.703 161.200 161.200 1285.16  35.029  1238.54  35.029  -0.80  0.27   -0.26 0.20   6.569122       6.980378 
1 1 1 -16 8  6  o 133.673 1.6790 125.923 339.300 339.300 175.481  6.3473  182.067  6.3473  0.71   -0.27  -0.73 0.65   -2.463440      3.358046 
1 1 1 -16 8  7  o 147.783 1.7247 134.481 151.600 151.600 225.592  7.2063  211.513  7.2063  -0.70  0.38   -0.16 0.24   4.763275       3.449409 
1 1 1 -16 8  8  o 122.283 1.8357 113.542 300.000 300.000 145.368  6.3473  153.910  6.3473  0.37   -0.65  0.25  0.43   -3.492981      3.671480 
1 1 1 -16 8  9  o 337.044 2.9795 328.716 205.000 205.000 1106.20  28.396  1169.38  28.396  -1.36  -0.64  -0.27 -0.32  -9.373657      5.959067 
1 1 1 -16 8  10 o 278.866 2.5352 271.737 145.700 145.700 778.284  19.996  778.666  19.996  -0.00  0.00   -0.04 0.10   -0.6845093E-01 5.070386 
1 1 1 -16 8  11 o 220.363 2.8796 213.754 33.300  33.300  497.523  17.944  475.189  17.944  0.96   0.63   -0.33 -0.75  5.067749       5.759132 
1 1 1 -16 8  12 o 98.649  1.4032 89.242  270.800 270.800 100.745  3.9134  94.016   3.9134  0.02   -1.05  0.90  0.03   3.410629       2.806328 
1 1 1 -16 8  13 o 202.293 1.8517 197.231 44.000  44.000  413.052  10.595  405.989  10.595  0.14   0.14   -0.00 -0.14  1.745789       3.703458 
1 1 1 -16 8  14 o 116.381 1.4788 109.360 81.200  81.200  134.486  4.8679  136.539  4.8679  0.02   0.15   0.26  -0.08  -0.8816528     2.957671 
1 1 1 -16 8  15 o 230.532 2.0435 224.377 275.400 275.400 555.651  13.315  508.739  13.315  0.19   -2.02  0.46  0.09   10.17491       4.087079 
1 1 1 -16 8  16 o 92.954  1.3639 81.060  248.200 248.200 80.463   3.5793  92.632   3.5793  -0.58  -1.44  0.38  -0.36  -6.546051      2.727865 
1 1 1 -16 8  17 o 176.289 1.6401 169.525 74.600  74.600  288.349  8.1608  334.450  8.1608  1.07   3.89   0.90  -0.54  -13.07555      3.280127 
1 1 1 -16 8  18 o 396.829 3.1697 386.575 99.700  99.700  1643.57  35.554  1515.19  35.554  -0.62  3.65   0.91  0.32   16.17545       6.339370 
1 1 1 -16 8  19 o 161.269 1.8148 156.707 188.100 188.100 282.622  8.2563  238.907  8.2563  -4.25  -0.60  -1.12 -0.32  13.55354       3.629687 
1 1 1 -16 8  20 o 184.769 2.0639 180.180 319.000 319.000 338.364  10.786  345.236  10.786  0.36   -0.31  -0.11 0.82   -1.859695      4.127798 
1 1 1 -16 8  21 o 58.777  2.7059 51.589  325.000 325.000 23.576   4.2952  47.772   4.2952  3.46   -2.43  -0.23 0.62   -20.58302      5.411765 
1 1 1 -16 8  22 f 42.047  3.2214 29.091  108.000 108.000 14.269   3.7702  21.571   3.7702  -0.26  0.80   0.14  0.10   -8.682972      6.442831 
1 1 1 -16 8  23 o 329.874 2.9214 321.465 21.200  21.200  1119.89  27.250  1062.24  27.250  1.28   0.50   -0.31 -0.28  8.738281       5.842848 
1 1 1 -16 8  24 o 120.562 1.7774 116.600 143.800 143.800 144.890  6.0610  146.083  6.0610  -0.17  0.12   -0.63 1.99   -0.4948044     3.554838 
1 1 1 -16 8  25 f 147.102 1.9771 142.982 168.400 168.400 200.584  8.2085  233.323  8.2085  -3.42  0.70   -1.11 0.47   -11.12788      3.954250 
1 1 1 -16 8  26 o 87.614  2.0440 82.243  147.200 147.200 72.445   5.0588  81.417   5.0588  -0.65  0.42   -0.12 0.26   -5.120247      4.087990 
1 1 1 -16 8  27 o 51.081  3.0108 36.051  235.800 235.800 27.919   4.3429  24.482   4.3429  -0.05  -0.07  0.01  -0.01  3.363422       6.021593 
1 1 1 -16 8  28 o 95.460  2.5319 88.141  350.300 350.300 85.331   6.8245  97.548   6.8245  0.94   -0.16  -0.35 0.12   -6.399200      5.063711 
1 1 1 -16 8  29 o 17.362  7.4236 7.6243  0.0000  0.0000  -0.1432  4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 8  30 o 82.943  2.9830 76.480  354.600 354.600 61.850   6.9677  76.693   6.9677  0.97   -0.09  -0.22 0.04   -8.947166      5.966085 
1 1 1 -16 8  31 o 151.214 2.5232 147.499 282.800 282.800 220.628  10.786  238.382  10.786  0.16   -0.70  0.23  0.11   -5.870300      5.046440 
1 1 1 -16 8  32 o 141.440 2.5078 137.857 36.600  36.600  211.465  10.022  190.371  10.022  0.07   0.06   -0.00 -0.00  7.456879       5.015584 
1 1 1 -16 8  33 o 62.807  6.6107 58.050  0.0000  0.0000  40.041   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 8  34 o 98.914  3.7149 95.754  59.400  59.400  113.870  10.308  84.949   10.308  0.20   0.33   0.01  -0.01  14.61912       7.429815 
1 1 1 -16 8  35 f 75.731  5.7662 72.869  0.0000  0.0000  58.176   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 8  36 o 144.098 5.1004 140.449 0.0000  0.0000  210.320  14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 8  37 o 141.909 5.2799 138.318 0.0000  0.0000  204.355  14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 8  38 o 112.144 5.9153 109.304 0.0000  0.0000  128.473  13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 8  39 o 33.024  12.935 29.401  0.0000  0.0000  8.9721   12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 8  40 o 60.365  9.6452 56.465  0.0000  0.0000  38.847   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 8  41 o 30.370  13.481 15.295  0.0000  0.0000  -1.0022  16.417  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 8  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 9  1  o 275.754 3.1209 268.890 34.200  34.200  750.175  24.339  773.082  24.339  0.49   0.33   -0.13 -0.33  -4.153625      6.241774 
1 1 1 -16 9  2  o 128.432 1.4849 120.797 40.600  40.600  168.943  5.3928  161.117  5.3928  0.24   0.21   -0.02 -0.11  3.047050       2.969742 
1 1 1 -16 9  3  o 324.296 2.8787 316.454 122.900 122.900 1092.02  26.391  1014.85  26.391  -1.50  2.31   0.35  0.77   11.89804       5.757390 
1 1 1 -16 9  4  o 114.504 1.4794 107.538 116.600 116.600 144.986  4.7724  118.022  4.7724  -1.85  3.69   0.71  0.96   11.77435       2.958875 
1 1 1 -16 9  5  o 198.616 2.1078 193.555 288.300 288.300 381.268  11.836  408.518  11.836  0.54   -1.64  0.61  0.45   -6.860077      4.215551 
1 1 1 -16 9  6  o 102.057 1.5553 84.395  194.500 194.500 108.954  4.4861  99.552   4.4861  -0.59  -0.15  -0.15 -0.08  4.606056       3.110555 
1 1 1 -16 9  7  f 240.489 2.4985 234.434 73.900  73.900  563.001  16.990  595.215  16.990  0.20   0.70   0.14  -0.09  -6.697571      4.996929 
1 1 1 -16 9  8  o 101.871 1.3944 97.329  309.200 309.200 111.913  4.0088  96.021   4.0088  2.14   -2.63  0.36  1.75   7.800125       2.788731 
1 1 1 -16 9  9  o 206.005 2.1555 200.536 270.500 270.500 442.450  12.551  407.468  12.551  0.01   -1.37  0.31  0.01   8.490509       4.310990 
1 1 1 -16 9  10 o 151.433 1.7560 148.192 173.600 173.600 206.932  7.4927  253.176  7.4927  -7.04  0.78   -2.23 0.50   -15.26898      3.512025 
1 1 1 -16 9  11 f 65.928  1.5952 52.886  40.200  40.200  48.822   2.9589  38.466   2.9589  0.66   0.56   -0.02 -0.12  7.854095       3.190476 
1 1 1 -16 9  12 f 196.366 2.1682 191.397 53.100  53.100  408.995  12.026  363.658  12.026  1.27   1.69   0.11  -0.40  11.54422       4.336303 
1 1 1 -16 9  13 o 39.489  2.0594 16.784  18.600  18.600  19.901   2.2430  11.836   2.2430  0.97   0.33   -0.09 -0.07  10.21225       4.118802 
1 1 1 -16 9  14 o 237.145 2.1704 231.720 176.300 176.300 574.693  14.556  551.404  14.556  -1.66  0.11   -1.49 0.19   4.910339       4.340878 
1 1 1 -16 9  15 f 116.182 1.4959 107.561 89.800  89.800  133.627  4.9156  136.491  4.9156  0.00   0.12   0.10  -0.00  -1.232315      2.991853 
1 1 1 -16 9  16 o 75.668  2.5164 71.510  182.100 182.100 78.554   5.1542  39.468   5.1542  -9.63  -0.35  -2.03 -0.15  25.82718       5.032718 
1 1 1 -16 9  17 o 159.056 1.6610 154.869 151.000 151.000 278.900  7.4450  228.694  7.4450  -1.97  1.09   -0.12 0.19   15.78244       3.322021 
1 1 1 -16 9  18 o 131.525 1.5419 127.157 309.000 309.000 161.928  5.7269  184.645  5.7269  0.74   -0.92  0.04  0.20   -8.635887      3.083886 
1 1 1 -16 9  19 o 71.093  2.2227 65.255  293.600 293.600 43.954   4.4383  57.746   4.4383  0.60   -1.38  0.22  0.23   -9.700089      4.445391 
1 1 1 -16 9  20 o 68.898  1.9008 60.426  175.100 175.100 40.852   3.6748  54.692   3.6748  -3.15  0.27   -1.16 0.20   -10.04381      3.801636 
1 1 1 -16 9  21 o 103.951 1.8343 99.220  158.000 158.000 106.997  5.3928  109.336  5.3928  -0.17  0.07   -0.23 0.22   -1.124802      3.668538 
1 1 1 -16 9  22 o 41.678  3.1217 29.853  144.900 144.900 14.174   3.6270  20.999   3.6270  -1.77  1.24   -0.43 1.19   -8.187260      6.243469 
1 1 1 -16 9  23 f 183.085 2.1457 178.229 147.000 147.000 288.826  11.024  385.992  11.024  -6.36  4.14   -0.43 0.97   -26.53580      4.291464 
1 1 1 -16 9  24 o 151.365 1.9624 146.122 294.600 294.600 235.041  8.3994  223.826  8.3994  0.14   -0.30  0.06  0.08   3.704666       3.924702 
1 1 1 -16 9  25 o 59.735  2.9673 28.557  217.100 217.100 34.505   5.0110  37.082   5.0110  -0.05  -0.04  -0.00 -0.02  -2.157112      5.934669 
1 1 1 -16 9  26 o 181.861 2.1824 177.605 318.600 318.600 314.884  11.215  348.147  11.215  1.54   -1.36  -0.10 0.75   -9.145325      4.364773 
1 1 1 -16 9  27 o 255.351 2.5791 249.063 336.600 336.600 593.306  18.565  716.911  18.565  4.77   -2.07  -0.53 0.57   -24.20306      5.158205 
1 1 1 -16 9  28 o 148.042 3.1385 141.740 140.700 140.700 254.560  13.029  188.081  13.029  -2.53  2.07   -0.08 0.42   22.45293       6.276957 
1 1 1 -16 9  29 o 138.571 2.2287 135.222 184.400 184.400 196.719  8.7335  188.271  8.7335  -0.64  -0.05  -0.67 -0.10  3.047958       4.457388 
1 1 1 -16 9  30 o 88.733  2.6917 81.852  335.000 335.000 87.287   6.7291  71.204   6.7291  0.04   -0.02  -0.00 0.00   9.062630       5.383413 
1 1 1 -16 9  31 o 120.639 2.4494 117.605 129.300 129.300 139.641  8.3517  152.622  8.3517  -0.25  0.31   0.02  0.09   -5.380096      4.898895 
1 1 1 -16 9  32 o 45.228  6.4894 34.943  0.0000  0.0000  20.760   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 9  33 o 62.467  5.3479 59.163  0.0000  0.0000  39.468   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 9  34 f 79.380  5.3808 75.068  0.0000  0.0000  63.807   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 9  35 o 24.880  9.4723 17.867  0.0000  0.0000  4.7724   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 9  36 o 62.326  7.2360 58.695  0.0000  0.0000  39.945   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 9  37 o 26.261  11.476 15.211  0.0000  0.0000  -0.6204  11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 9  38 o 69.771  9.0974 66.018  0.0000  0.0000  51.447   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 9  39 o 82.038  7.1262 79.593  0.0000  0.0000  69.725   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 9  40 o 93.874  6.9903 90.390  0.0000  0.0000  91.535   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 9  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -16 10 1  o 170.667 2.3431 165.434 317.100 317.100 290.067  11.311  293.169  11.311  0.15   -0.14  -0.05 0.64   -0.9087982     4.686269 
1 1 1 -16 10 2  o 205.040 2.3152 199.870 324.700 324.700 444.979  13.410  397.494  13.410  0.91   -0.65  -0.04 0.11   11.57956       4.630304 
1 1 1 -16 10 3  o 211.682 2.5110 206.280 106.900 106.900 454.142  15.033  443.309  15.033  -0.07  0.22   0.09  0.06   2.558868       5.021953 
1 1 1 -16 10 4  o 322.774 3.3204 314.897 101.200 101.200 1016.52  30.305  1072.55  30.305  -0.30  1.49   0.53  0.22   -8.679138      6.640733 
1 1 1 -16 10 5  o 199.694 2.3243 194.810 98.900  98.900  388.044  13.124  410.618  13.124  -0.12  0.77   0.23  0.08   -5.652039      4.648586 
1 1 1 -16 10 6  o 70.786  1.3123 65.859  279.800 279.800 52.735   2.6248  47.581   2.6248  0.09   -0.51  0.17  0.06   3.640717       2.624652 
1 1 1 -16 10 7  o 91.456  1.3452 84.173  317.800 317.800 99.696   3.4361  69.057   3.4361  4.99   -4.52  -0.15 1.50   16.75057       2.690376 
1 1 1 -16 10 8  o 102.642 1.3644 91.668  53.100  53.100  106.282  3.9611  104.516  3.9611  0.14   0.19   0.20  -0.70  0.8601761      2.728898 
1 1 1 -16 10 9  o 264.328 2.6045 257.190 3.9000  3.9000  757.811  19.424  643.989  19.424  6.44   0.44   -1.27 -0.17  21.53049       5.209014 
1 1 1 -16 10 10 o 172.684 1.7994 166.069 89.700  89.700  312.736  8.7812  284.435  8.7812  0.01   1.50   0.39  -0.00  8.194275       3.598778 
1 1 1 -16 10 11 o 190.696 2.1614 185.659 89.500  89.500  384.322  11.645  344.329  11.645  0.02   2.15   0.55  -0.01  10.48599       4.322785 
1 1 1 -16 10 12 o 122.378 1.5393 108.800 189.000 189.000 168.991  5.2974  131.862  5.2974  -6.14  -0.98  -1.71 -0.56  15.16993       3.078549 
1 1 1 -16 10 13 o 240.536 2.5345 233.937 164.400 164.400 637.928  17.181  523.963  17.181  -7.43  2.07   -1.34 0.81   23.68979       5.069026 
1 1 1 -16 10 14 o 125.607 1.7534 117.837 204.300 204.300 174.670  6.2041  141.979  6.2041  -4.08  -1.85  -0.89 -1.02  13.01320       3.506715 
1 1 1 -16 10 15 o 244.567 2.1663 238.144 214.700 214.700 655.252  14.938  545.057  14.938  -4.34  -3.01  -0.25 -0.67  22.52859       4.332633 
1 1 1 -16 10 16 o 179.122 1.9227 174.483 191.000 191.000 308.918  9.7357  333.687  9.7357  -1.60  -0.31  -0.62 -0.25  -6.913940      3.845444 
1 1 1 -16 10 17 o 288.330 2.5457 281.111 129.000 129.000 823.193  20.760  842.760  20.760  -0.46  0.57   0.15  0.68   -3.393097      5.091483 
1 1 1 -16 10 18 o 243.106 2.1072 237.598 16.800  16.800  635.685  14.460  549.447  14.460  7.98   2.40   -2.35 -1.56  17.73654       4.214400 
1 1 1 -16 10 19 o 108.691 1.5071 103.033 163.600 163.600 112.629  4.6292  123.939  4.6292  -0.98  0.29   -0.35 0.22   -5.203079      3.014200 
1 1 1 -16 10 20 o 57.512  2.1910 44.889  355.800 355.800 41.759   3.4839  25.485   3.4839  2.80   -0.21  -0.51 0.08   14.14822       4.381945 
1 1 1 -16 10 21 o 43.361  3.1951 32.968  100.600 100.600 19.996   3.9134  17.753   3.9134  -0.04  0.20   0.11  0.04   2.586460       6.390226 
1 1 1 -16 10 22 o 148.595 1.8540 144.593 242.600 242.600 236.139  7.7790  206.454  7.7790  -0.84  -1.62  0.23  -0.32  9.988358       3.708025 
1 1 1 -16 10 23 o 223.374 2.2746 217.607 297.400 297.400 483.254  14.365  516.565  14.365  0.49   -0.94  0.16  0.22   -7.456436      4.549230 
1 1 1 -16 10 24 o 226.251 2.5715 220.377 13.000  13.000  473.375  16.417  554.411  16.417  2.91   0.67   -0.42 -0.21  -17.90834      5.142941 
1 1 1 -16 10 25 o 92.914  2.1173 87.443  155.200 155.200 96.832   5.5360  76.693   5.5360  -0.90  0.42   -0.08 0.09   10.83777       4.234652 
1 1 1 -16 10 26 o 113.327 2.1868 110.371 160.600 160.600 145.415  6.9677  112.963  6.9677  -3.43  1.21   -0.76 0.61   14.31803       4.373642 
1 1 1 -16 10 27 o 34.324  7.7591 16.085  0.0000  0.0000  12.408   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 10 28 o 127.920 2.2844 124.030 155.400 155.400 173.095  8.2563  155.294  8.2563  -0.75  0.34   -0.14 0.16   6.957870       4.568892 
1 1 1 -16 10 29 o 111.518 2.5429 108.211 346.000 346.000 128.807  8.0176  120.885  8.0176  0.32   -0.08  -0.12 0.07   3.551971       5.085704 
1 1 1 -16 10 30 o 20.249  8.1468 6.4431  0.0000  0.0000  2.0044   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 10 31 o 66.004  3.6937 61.876  1.2000  1.2000  48.249   6.8723  39.945   6.8723  0.98   0.02   -0.58 -0.02  6.290539       7.387465 
1 1 1 -16 10 32 o 99.379  2.8417 95.994  158.900 158.900 85.331   7.9222  114.586  7.9222  -2.83  1.09   -0.58 0.52   -14.71883      5.683446 
1 1 1 -16 10 33 o 86.064  3.5121 82.363  343.300 343.300 78.363   8.5426  71.491   8.5426  0.22   -0.07  -0.06 0.04   3.992516       7.024297 
1 1 1 -16 10 34 o 36.246  10.306 28.454  0.0000  0.0000  14.222   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 10 35 o 67.330  5.9185 62.758  0.0000  0.0000  46.245   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 10 36 o 181.683 4.6625 177.082 0.0000  0.0000  334.546  16.942  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 10 37 o 32.673  12.037 16.983  0.0000  0.0000  10.165   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 10 38 o 68.562  8.5964 65.196  0.0000  0.0000  49.538   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 10 39 o 19.013  9.2513 7.9852  0.0000  0.0000  -17.6102 11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 10 40 o 58.304  10.625 53.127  0.0000  0.0000  38.084   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 11 1  f 370.054 4.4250 360.945 264.500 264.500 1425.23  46.292  1326.92  46.292  -0.18  -1.88  0.55  -0.11  13.28345       8.849920 
1 1 1 -16 11 2  o 78.222  1.5573 67.670  136.600 136.600 49.013   3.3884  74.784   3.3884  -4.94  4.68   -0.10 1.83   -16.47308      3.114516 
1 1 1 -16 11 3  o 161.772 1.8786 157.116 3.9000  3.9000  272.743  8.5903  251.315  8.5903  1.21   0.08   -0.39 -0.05  6.622925       3.757197 
1 1 1 -16 11 4  o 49.934  2.0672 34.296  17.900  17.900  27.203   2.9112  22.812   2.9112  0.36   0.12   -0.08 -0.05  4.396427       4.134470 
1 1 1 -16 11 5  o 108.541 1.4819 99.279  51.300  51.300  129.380  4.5338  106.902  4.5338  2.87   3.58   0.45  -2.02  10.35465       2.963713 
1 1 1 -16 11 6  o 45.880  1.9126 20.765  136.400 136.400 21.428   2.4817  20.712   2.4817  -0.06  0.06   -0.01 0.13   0.7801476      3.825164 
1 1 1 -16 11 7  f 150.462 1.6149 145.008 266.200 266.200 223.540  6.8723  229.553  6.8723  -0.03  -0.49  0.67  -0.09  -1.998276      3.229892 
1 1 1 -16 11 8  o 100.182 1.4320 88.778  205.700 205.700 103.132  4.0565  97.739   4.0565  -0.25  -0.12  -0.07 -0.08  2.691528       2.863985 
1 1 1 -16 11 9  o 226.420 2.2245 220.438 167.300 167.300 548.445  14.222  479.388  14.222  -4.37  0.98   -1.04 0.49   15.24971       4.449006 
1 1 1 -16 11 10 o 99.519  1.4925 92.009  196.200 196.200 102.130  4.1997  96.116   4.1997  -0.23  -0.07  -0.06 -0.04  3.021149       2.985031 
1 1 1 -16 11 11 o 138.025 1.7169 133.616 9.3000  9.3000  173.525  6.6814  208.602  6.6814  4.32   0.70   -1.27 -0.42  -12.70685      3.433793 
1 1 1 -16 11 12 o 57.205  1.8731 49.043  200.700 200.700 37.702   3.0066  28.157   3.0066  -0.51  -0.19  -0.04 -0.03  8.342621       3.746234 
1 1 1 -16 11 13 o 19.221  3.6931 8.6021  113.100 113.100 1.8612   2.1953  5.6314   2.1953  -0.43  1.01   0.29  0.30   -8.062571      7.386127 
1 1 1 -16 11 14 o 146.788 1.8395 141.484 110.400 110.400 210.749  7.6359  220.676  7.6359  -0.09  0.25   0.06  0.05   -3.381271      3.679076 
1 1 1 -16 11 15 o 135.241 1.9618 130.645 153.000 153.000 157.490  7.4450  210.654  7.4450  -8.28  4.22   -1.60 2.20   -19.65552      3.923575 
1 1 1 -16 11 16 o 75.169  2.0176 69.433  32.700  32.700  70.775   4.1997  43.954   4.1997  2.08   1.34   -0.10 -0.22  17.84034       4.035154 
1 1 1 -16 11 17 o 116.947 1.7312 112.593 19.900  19.900  157.919  5.6792  117.354  5.6792  4.42   1.60   -0.64 -0.53  17.34352       3.462308 
1 1 1 -16 11 18 o 136.111 1.6874 132.025 250.400 250.400 176.484  6.4905  194.571  6.4905  -0.61  -1.70  0.64  -0.52  -6.644363      3.374861 
1 1 1 -16 11 19 f 149.493 1.9650 145.198 309.500 309.500 215.283  8.3040  232.368  8.3040  0.97   -1.18  0.17  0.86   -5.714355      3.929953 
1 1 1 -16 11 20 o 56.893  2.1956 51.101  146.600 146.600 33.550   3.5316  31.307   3.5316  -0.11  0.07   -0.02 0.05   1.971272       4.391278 
1 1 1 -16 11 21 o 199.102 2.4277 194.019 4.1000  4.1000  371.341  13.649  423.838  13.649  2.84   0.20   -0.75 -0.11  -13.18327      4.855410 
1 1 1 -16 11 22 o 247.595 2.7480 241.017 51.600  51.600  560.328  19.185  671.573  19.185  2.74   3.45   0.16  -0.67  -22.46510      5.496022 
1 1 1 -16 11 23 o 163.892 1.9253 159.647 49.100  49.100  266.491  8.9244  271.455  8.9244  0.13   0.15   0.04  -0.25  -1.514191      3.850535 
1 1 1 -16 11 24 o 174.657 2.1107 170.049 213.600 213.600 329.630  10.404  282.479  10.404  -1.78  -1.18  -0.14 -0.34  13.49825       4.221482 
1 1 1 -16 11 25 o 169.456 2.1608 165.204 227.300 227.300 285.247  10.356  290.258  10.356  -0.07  -0.08  0.01  -0.08  -1.478561      4.321543 
1 1 1 -16 11 26 o 121.168 2.1759 117.305 249.400 249.400 137.636  7.4450  157.012  7.4450  -0.30  -0.80  0.13  -0.11  -7.995491      4.351787 
1 1 1 -16 11 27 o 78.804  2.8070 75.213  45.500  45.500  65.143   6.2519  59.655   6.2519  0.23   0.23   0.00  -0.16  3.482246       5.613920 
1 1 1 -16 11 28 o 21.938  8.6005 16.950  0.0000  0.0000  3.0066   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 11 29 o 56.291  5.4684 51.918  0.0000  0.0000  32.023   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 11 30 o 114.752 2.4116 112.090 160.800 160.800 130.764  7.8267  133.818  7.8267  -0.24  0.08   -0.45 0.35   -1.330849      4.823132 
1 1 1 -16 11 31 o 133.747 2.6375 130.321 278.800 278.800 185.026  9.9743  174.956  9.9743  0.06   -0.36  0.13  0.04   3.764511       5.274914 
1 1 1 -16 11 32 o 51.654  5.7283 45.286  0.0000  0.0000  27.107   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 11 33 o 32.604  10.508 23.493  0.0000  0.0000  11.072   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 11 34 o 70.203  5.4044 67.249  0.0000  0.0000  50.158   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 11 35 o 106.384 4.7327 103.690 0.0000  0.0000  114.824  10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 11 36 o 32.170  11.912 24.296  0.0000  0.0000  9.6880   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 11 37 o 47.177  12.495 43.056  0.0000  0.0000  25.819   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 11 38 o 81.868  6.4123 77.878  0.0000  0.0000  69.200   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 11 39 o 71.544  7.2709 65.891  0.0000  0.0000  53.546   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 12 1  o 316.453 3.7713 308.590 46.100  46.100  1039.57  33.741  971.567  33.741  0.93   0.97   0.01  -0.35  10.74515       7.542583 
1 1 1 -16 12 2  o 209.145 2.4863 204.040 16.900  16.900  455.860  14.699  420.783  14.699  1.55   0.47   -0.45 -0.30  8.385864       4.972660 
1 1 1 -16 12 3  o 159.958 1.9958 154.770 92.700  92.700  270.118  9.0199  242.534  9.0199  -0.18  3.87   2.48  0.24   8.622452       3.991655 
1 1 1 -16 12 4  o 318.108 3.1143 309.941 318.700 318.700 989.893  28.014  1039.62  28.014  0.68   -0.60  -0.03 0.24   -7.816284      6.228506 
1 1 1 -16 12 5  o 263.844 2.5467 257.836 334.000 334.000 670.046  18.994  725.263  18.994  2.58   -1.26  -0.69 0.88   -10.46387      5.093472 
1 1 1 -16 12 6  o 276.601 2.8430 269.348 166.400 166.400 827.201  22.192  708.703  22.192  -5.09  1.23   -0.87 0.45   21.42059       5.685902 
1 1 1 -16 12 7  o 153.102 1.7811 148.266 241.300 241.300 258.808  7.6836  211.609  7.6836  -2.62  -4.79  0.78  -1.22  15.41428       3.562208 
1 1 1 -16 12 8  o 356.742 3.3014 347.724 334.900 334.900 1271.32  33.311  1282.16  33.311  0.07   -0.03  -0.03 0.03   -1.518402      6.602783 
1 1 1 -16 12 9  o 111.554 1.6858 108.005 303.300 303.300 148.899  5.2496  102.368  5.2496  4.96   -7.56  0.84  1.92   20.85575       3.371553 
1 1 1 -16 12 10 o 55.924  1.8208 34.401  337.100 337.100 35.316   2.8634  27.537   2.8634  1.14   -0.48  -0.26 0.26   6.954998       3.641635 
1 1 1 -16 12 11 o 118.369 1.5395 114.134 166.700 166.700 139.068  5.1542  141.359  5.1542  -0.27  0.06   -0.81 0.41   -0.9676437     3.079056 
1 1 1 -16 12 12 o 263.792 2.5410 257.045 293.000 293.000 726.026  18.946  668.901  18.946  0.50   -1.17  0.14  0.15   10.82779       5.081903 
1 1 1 -16 12 13 o 83.432  1.7380 78.441  269.800 269.800 58.271   4.0565  82.085   4.0565  -0.01  -2.60  0.38  -0.00  -14.27170      3.476005 
1 1 1 -16 12 14 o 156.492 1.9087 152.529 149.300 149.300 249.979  8.4472  240.386  8.4472  -0.07  0.04   -0.00 0.01   3.064865       3.817394 
1 1 1 -16 12 15 o 118.708 1.7743 109.026 115.400 115.400 160.448  5.9178  122.890  5.9178  -1.55  3.27   0.38  0.47   15.81992       3.548628 
1 1 1 -16 12 16 o 60.636  1.9549 56.297  70.100  70.100  45.290   3.2930  29.207   3.2930  0.92   2.55   0.39  -0.33  13.26189       3.909723 
1 1 1 -16 12 17 o 79.069  1.8662 69.645  150.300 150.300 70.154   4.1520  55.455   4.1520  -0.89  0.51   -0.07 0.12   9.295074       3.732401 
1 1 1 -16 12 18 o 105.580 1.9178 99.910  244.200 244.200 110.481  5.7269  112.724  5.7269  -0.03  -0.06  0.03  -0.04  -1.062248      3.835653 
1 1 1 -16 12 19 o 49.492  2.8324 31.517  27.700  27.700  23.337   3.9611  25.819   3.9611  0.29   0.15   -0.18 -0.26  -2.507130      5.664800 
1 1 1 -16 12 20 o 195.647 2.4366 190.331 63.900  63.900  356.881  13.458  411.286  13.458  1.20   2.44   0.38  -0.49  -13.90398      4.873274 
1 1 1 -16 12 21 o 168.452 2.2854 164.096 25.400  25.400  271.932  10.881  296.987  10.881  0.68   0.32   -0.10 -0.12  -7.436844      4.570853 
1 1 1 -16 12 22 o 223.456 2.2768 217.733 255.600 255.600 535.130  14.365  466.837  14.365  -0.65  -2.55  0.40  -0.22  15.28113       4.553647 
1 1 1 -16 12 23 o 97.202  1.9830 92.221  30.400  30.400  101.796  5.4405  87.765   5.4405  0.88   0.52   -0.14 -0.25  7.217407       3.965993 
1 1 1 -16 12 24 o 203.150 2.2542 198.029 48.700  48.700  440.207  12.933  388.140  12.933  0.92   1.05   0.02  -0.18  12.81494       4.508419 
1 1 1 -16 12 25 o 93.974  2.3106 90.602  193.100 193.100 78.315   6.1087  99.457   6.1087  -2.12  -0.49  -0.52 -0.26  -11.24868      4.621231 
1 1 1 -16 12 26 o 80.456  2.6864 76.089  259.600 259.600 62.184   6.1087  67.911   6.1087  -0.11  -0.58  0.44  -0.17  -3.559021      5.372705 
1 1 1 -16 12 27 o 21.394  8.5084 11.611  0.0000  0.0000  2.5771   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 12 28 o 47.757  5.2464 40.874  0.0000  0.0000  23.051   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 12 29 o 148.258 2.4470 144.551 72.600  72.600  218.290  10.261  223.587  10.261  0.06   0.21   0.17  -0.12  -1.786530      4.894014 
1 1 1 -16 12 30 o 125.798 2.6843 122.554 63.300  63.300  152.812  9.5448  165.937  9.5448  0.22   0.44   0.08  -0.11  -5.216354      5.368582 
1 1 1 -16 12 31 o 104.710 2.9173 102.073 147.800 147.800 113.201  8.6381  107.952  8.6381  -0.13  0.09   -0.03 0.06   2.506767       5.834552 
1 1 1 -16 12 32 o 31.294  9.3948 26.451  0.0000  0.0000  10.452   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 12 33 o 58.215  7.0502 54.829  0.0000  0.0000  34.934   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 12 34 o 50.069  7.0057 47.027  0.0000  0.0000  25.914   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 12 35 o 39.830  11.173 35.424  0.0000  0.0000  17.801   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 12 36 o 25.938  10.809 5.9517  0.0000  0.0000  2.9589   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 12 37 o 60.434  8.2127 51.038  0.0000  0.0000  38.513   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 13 1  o 85.578  2.0702 81.665  338.900 338.900 73.256   5.0110  73.400   5.0110  0.02   -0.01  -0.81 0.73   -0.8364868E-01 4.140469 
1 1 1 -16 13 2  o 138.715 1.8382 135.110 150.900 150.900 201.539  7.2063  183.881  7.2063  -1.03  0.57   -0.21 0.34   6.364807       3.676369 
1 1 1 -16 13 3  o 238.395 2.4069 232.526 328.800 328.800 557.179  16.226  581.518  16.226  0.74   -0.45  -0.19 0.36   -5.104828      4.813705 
1 1 1 -16 13 4  o 144.819 1.6493 140.684 187.900 187.900 231.891  6.7291  188.987  6.7291  -4.69  -0.65  -1.09 -0.31  14.81296       3.298532 
1 1 1 -16 13 5  o 60.035  1.6091 54.143  169.500 169.500 32.261   2.7203  40.088   2.7203  -1.55  0.29   -0.60 0.23   -6.518528      3.218223 
1 1 1 -16 13 6  o 148.434 1.7561 144.541 261.300 261.300 241.197  7.3495  200.775  7.3495  -0.57  -3.76  0.85  -0.26  13.61627       3.512218 
1 1 1 -16 13 7  f 171.392 2.0939 167.360 336.500 336.500 322.185  10.118  267.350  10.118  5.92   -2.57  -1.41 1.51   15.99689       4.187802 
1 1 1 -16 13 8  o 132.228 1.6760 127.376 313.400 313.400 189.894  6.2519  160.687  6.2519  2.71   -2.86  0.08  1.42   11.04424       3.352026 
1 1 1 -16 13 9  o 54.546  1.9958 39.272  349.000 349.000 34.314   3.0543  25.580   3.0543  0.51   -0.10  -0.05 0.02   8.005680       3.991660 
1 1 1 -16 13 10 o 326.952 3.2679 318.638 38.500  38.500  1105.48  30.209  1039.67  30.209  0.74   0.59   -0.04 -0.16  10.06439       6.535769 
1 1 1 -16 13 11 o 75.293  1.6949 66.401  147.200 147.200 65.525   3.5793  48.583   3.5793  -3.59  2.31   -0.67 1.46   11.25077       3.389766 
1 1 1 -16 13 12 o 171.966 1.9022 166.967 114.800 114.800 329.296  9.2107  264.582  9.2107  -2.31  5.01   0.67  0.78   18.81587       3.804414 
1 1 1 -16 13 13 o 241.351 2.5669 235.403 158.800 158.800 604.235  17.515  563.621  17.515  -1.23  0.48   -0.27 0.25   8.413696       5.133776 
1 1 1 -16 13 14 o 152.674 1.8366 148.760 138.700 138.700 246.161  7.9222  220.867  7.9222  -0.94  0.83   -0.03 0.27   8.283569       3.673199 
1 1 1 -16 13 15 o 146.822 2.0237 143.157 308.200 308.200 224.017  8.3994  207.838  8.3994  0.56   -0.71  0.09  0.37   5.509567       4.047388 
1 1 1 -16 13 16 o 133.180 1.9802 129.629 316.800 316.800 190.514  7.4450  165.173  7.4450  0.36   -0.34  -0.00 0.04   9.514008       3.960408 
1 1 1 -16 13 17 o 121.758 2.0237 117.810 306.000 306.000 152.144  6.9677  144.843  6.9677  0.23   -0.31  0.08  0.23   2.998466       4.047390 
1 1 1 -16 13 18 o 85.368  2.2172 80.483  349.800 349.800 77.838   5.3451  68.341   5.3451  0.41   -0.07  -0.08 0.03   5.562439       4.434418 
1 1 1 -16 13 19 f 197.858 2.4220 192.877 179.400 179.400 396.683  13.554  388.188  13.554  -0.17  0.00   -0.10 0.00   2.146713       4.844034 
1 1 1 -16 13 20 f 148.138 2.1756 144.388 142.000 142.000 218.195  9.1153  221.631  9.1153  -0.05  0.04   -0.01 0.04   -1.159760      4.351103 
1 1 1 -16 13 21 o 90.148  2.5346 84.618  162.100 162.100 95.687   6.3950  68.484   6.3950  -0.60  0.20   -0.02 0.02   15.08776       5.069173 
1 1 1 -16 13 22 o 76.877  2.5920 70.733  261.800 261.800 62.089   5.6314  56.601   5.6314  -0.03  -0.20  0.05  -0.02  3.569504       5.183921 
1 1 1 -16 13 23 o 126.338 2.4767 123.044 21.300  21.300  184.072  8.7812  137.923  8.7812  1.78   0.69   -0.13 -0.12  18.26414       4.953501 
1 1 1 -16 13 24 o 87.236  2.4416 79.297  171.700 171.700 89.196   5.9655  64.571   5.9655  -0.80  0.12   -0.05 0.02   14.11442       4.883223 
1 1 1 -16 13 25 o 34.612  6.5801 27.353  0.0000  0.0000  12.551   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 13 26 o 48.672  3.2243 44.829  309.000 309.000 23.528   4.4383  24.244   4.4383  0.02   -0.03  0.01  0.04   -0.7353897     6.448547 
1 1 1 -16 13 27 o 113.376 2.3181 110.520 323.600 323.600 114.872  7.3972  144.222  7.3972  0.47   -0.35  -0.01 0.03   -12.94379      4.636141 
1 1 1 -16 13 28 o 67.502  3.1817 64.711  148.500 148.500 38.800   6.0132  53.785   6.0132  -0.55  0.34   -0.03 0.05   -11.09991      6.363329 
1 1 1 -16 13 29 o 76.665  2.9326 73.079  38.900  38.900  55.217   6.3473  63.473   6.3473  0.47   0.38   -0.04 -0.20  -5.384674      5.865208 
1 1 1 -16 13 30 o 103.641 2.7515 101.016 320.900 320.900 109.718  8.0654  106.950  8.0654  0.08   -0.07  -0.02 0.10   1.335388       5.503077 
1 1 1 -16 13 31 o 88.762  4.2207 86.183  0.0000  0.0000  79.651   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 13 32 o 56.333  6.1420 53.362  0.0000  0.0000  32.548   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 13 33 o 26.211  9.5417 18.833  0.0000  0.0000  6.2519   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 13 34 o 94.523  5.8316 92.114  0.0000  0.0000  91.726   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 13 35 o 28.930  11.051 13.940  0.0000  0.0000  7.2063   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 13 36 o 94.724  5.3657 91.703  0.0000  0.0000  91.964   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 14 1  o 16.436  4.4857 1.2056  243.900 243.900 -0.3818  3.1021  3.1498   3.1021  -0.08  -0.17  0.03  -0.04  -4.855503      8.971418 
1 1 1 -16 14 2  o 89.860  1.7939 71.671  314.800 314.800 91.010   4.5338  71.252   4.5338  2.12   -2.14  0.01  0.87   10.99358       3.587703 
1 1 1 -16 14 3  o 39.453  2.2723 34.899  214.200 214.200 10.881   2.4339  21.142   2.4339  -2.75  -1.87  -0.32 -0.82  -13.00362      4.544518 
1 1 1 -16 14 4  o 67.670  1.5963 55.996  138.400 138.400 44.479   3.0543  47.199   3.0543  -0.50  0.44   -0.14 1.19   -2.009964      3.192656 
1 1 1 -16 14 5  o 235.899 2.2817 229.992 322.800 322.800 558.515  15.224  556.320  15.224  0.04   -0.03  -0.03 0.12   0.4653168      4.563394 
1 1 1 -16 14 6  o 254.961 2.6409 248.503 142.400 142.400 639.837  19.042  663.317  19.042  -0.06  0.05   -0.00 0.00   -4.604675      5.281717 
1 1 1 -16 14 7  o 227.137 2.2623 221.188 242.400 242.400 552.979  14.508  481.775  14.508  -1.51  -2.89  0.33  -0.48  15.67427       4.524631 
1 1 1 -16 14 8  o 147.586 1.8693 143.457 114.400 114.400 238.286  7.7790  198.723  7.7790  -1.53  3.39   0.60  0.68   13.40346       3.738598 
1 1 1 -16 14 9  o 154.270 1.9812 150.269 22.000  22.000  227.692  8.6381  249.120  8.6381  0.72   0.29   -0.13 -0.12  -6.945023      3.962334 
1 1 1 -16 14 10 o 404.145 4.0641 393.848 296.800 296.800 1586.54  46.436  1698.88  46.436  0.70   -1.39  0.20  0.27   -13.89877      8.128127 
1 1 1 -16 14 11 o 193.087 2.1885 188.152 115.500 115.500 399.451  11.931  348.338  11.931  -0.54  1.13   0.08  0.10   13.23561       4.376984 
1 1 1 -16 14 12 o 170.326 1.9466 166.002 233.900 233.900 314.884  9.3539  267.112  9.3539  -0.54  -0.74  0.02  -0.06  14.02367       3.893170 
1 1 1 -16 14 13 o 75.545  1.9432 67.753  54.000  54.000  57.555   4.1520  56.744   4.1520  0.03   0.04   0.03  -0.09  0.5369720      3.886360 
1 1 1 -16 14 14 o 130.234 1.9269 126.802 301.900 301.900 189.799  7.0632  150.999  7.0632  1.22   -1.96  0.15  0.30   14.89618       3.853831 
1 1 1 -16 14 15 o 221.732 2.4731 216.089 3.5000  3.5000  493.276  15.510  492.465  15.510  0.02   0.00   -0.22 -0.03  0.1829529      4.946272 
1 1 1 -16 14 16 o 94.434  2.0192 90.541  179.600 179.600 87.908   5.3928  90.771   5.3928  -0.19  0.00   -0.22 0.00   -1.516106      4.038455 
1 1 1 -16 14 17 o 59.236  2.8486 53.304  332.700 332.700 35.602   4.7724  34.839   4.7724  0.03   -0.01  -0.02 0.03   0.6445274      5.697163 
1 1 1 -16 14 18 o 95.809  2.2545 93.387  353.900 353.900 90.294   6.1087  93.778   6.1087  0.04   -0.00  -0.01 0.00   -1.818115      4.509027 
1 1 1 -16 14 19 o 137.786 2.2219 134.268 199.400 199.400 205.929  8.6381  175.386  8.6381  -1.27  -0.45  -0.17 -0.14  11.08368       4.443767 
1 1 1 -16 14 20 o 120.868 2.4297 116.821 219.500 219.500 150.617  8.3040  142.600  8.3040  -0.43  -0.36  -0.09 -0.46  3.316689       4.859395 
1 1 1 -16 14 21 o 64.894  3.2225 61.740  164.100 164.100 48.583   5.8701  36.604   5.8701  -0.63  0.18   -0.09 0.05   9.229500       6.444980 
1 1 1 -16 14 22 o 65.090  3.0590 61.632  249.200 249.200 54.453   5.4883  32.261   5.4883  -0.29  -0.77  0.03  -0.03  17.04688       6.117985 
1 1 1 -16 14 23 f 106.435 3.0468 103.497 48.800  48.800  129.141  9.1153  99.934   9.1153  0.98   1.12   0.03  -0.23  13.72063       6.093671 
1 1 1 -16 14 24 f 36.303  7.3556 18.402  0.0000  0.0000  13.935   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 14 25 o 86.794  2.9372 83.895  7.8000  7.8000  78.936   7.2063  72.922   7.2063  0.38   0.05   -0.19 -0.05  3.464066       5.874457 
1 1 1 -16 14 26 o 128.735 2.1637 125.275 254.000 254.000 145.224  7.8267  189.178  7.8267  -0.91  -3.19  0.41  -0.25  -17.07145      4.327482 
1 1 1 -16 14 27 o 94.461  2.5368 91.060  73.900  73.900  73.209   6.6814  108.047  6.6814  0.84   2.91   0.33  -0.21  -18.44080      5.073606 
1 1 1 -16 14 28 o 65.369  4.3074 60.849  0.0000  0.0000  43.190   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 14 29 o 62.193  4.7959 58.164  0.0000  0.0000  39.229   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 14 30 o 71.667  4.9278 69.114  0.0000  0.0000  52.210   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 14 31 o 57.726  5.9525 49.970  0.0000  0.0000  34.123   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 14 32 o 106.807 4.2672 103.581 0.0000  0.0000  115.683  9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 14 33 o 20.260  9.0029 7.8866  0.0000  0.0000  -1.8612  7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 14 34 o 50.552  9.5068 45.722  0.0000  0.0000  28.205   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 15 1  o 63.325  2.3724 55.611  169.500 169.500 33.407   4.1997  47.581   4.1997  -0.78  0.14   -0.07 0.03   -11.19151      4.744858 
1 1 1 -16 15 2  o 106.695 1.8374 103.368 190.900 190.900 95.925   5.4883  133.580  5.4883  -2.40  -0.46  -0.24 -0.10  -17.64584      3.674835 
1 1 1 -16 15 3  o 45.974  2.2816 38.512  37.600  37.600  23.003   2.9589  19.424   2.9589  0.02   0.02   -0.00 -0.00  3.892776       4.563240 
1 1 1 -16 15 4  o 145.673 2.1429 141.999 350.700 350.700 210.415  8.8290  214.711  8.8290  0.36   -0.06  -0.89 0.30   -1.474274      4.285815 
1 1 1 -16 15 5  o 154.251 1.9810 150.341 286.900 286.900 247.354  8.6381  229.362  8.6381  0.08   -0.28  0.03  0.02   5.832016       3.961912 
1 1 1 -16 15 6  o 41.023  2.4686 11.324  188.000 188.000 17.372   2.8634  16.369   2.8634  -0.30  -0.04  -0.95 -0.27  1.221504       4.937256 
1 1 1 -16 15 7  o 170.418 1.9227 166.007 317.100 317.100 306.150  9.2585  275.893  9.2585  0.67   -0.63  -0.01 0.15   8.877304       3.845476 
1 1 1 -16 15 8  o 250.772 2.8798 244.421 96.900  96.900  628.431  20.426  633.346  20.426  -0.00  0.02   0.01  0.00   -0.9800873     5.759559 
1 1 1 -16 15 9  o 56.791  2.0503 42.354  263.900 263.900 31.737   3.2930  32.882   3.2930  -0.01  -0.06  0.06  -0.01  -1.008419      4.100569 
1 1 1 -16 15 10 o 78.694  1.7698 74.377  213.200 213.200 54.071   3.9134  70.488   3.9134  -1.84  -1.21  -0.24 -0.55  -10.43092      3.539618 
1 1 1 -16 15 11 o 261.890 2.8378 255.233 114.700 114.700 725.024  20.999  652.436  20.999  -0.78  1.71   0.22  0.26   13.85855       5.675608 
1 1 1 -16 15 12 o 45.154  3.0322 30.265  38.500  38.500  21.905   3.8657  19.090   3.8657  0.28   0.22   -0.06 -0.24  3.117924       6.064435 
1 1 1 -16 15 13 o 32.389  3.7443 19.104  58.100  58.100  14.222   3.2452  7.7313   3.2452  0.04   0.07   0.00  -0.00  10.47772       7.488566 
1 1 1 -16 15 14 o 225.690 2.6487 220.013 105.000 105.000 487.788  16.894  535.130  16.894  -0.21  0.80   0.09  0.05   -10.48836      5.297434 
1 1 1 -16 15 15 o 77.366  2.3720 72.973  285.400 285.400 73.161   5.1065  48.201   5.1065  0.68   -2.47  0.34  0.20   16.13091       4.744050 
1 1 1 -16 15 16 o 126.859 1.9985 123.829 249.200 249.200 172.284  7.1586  150.665  7.1586  -0.53  -1.38  0.32  -0.29  8.520851       3.996924 
1 1 1 -16 15 17 o 146.268 2.0421 142.508 228.400 228.400 218.624  8.4472  210.368  8.4472  -0.29  -0.33  0.04  -0.35  2.822327       4.084213 
1 1 1 -16 15 18 o 154.223 2.0837 150.346 20.900  20.900  219.865  9.0676  257.949  9.0676  0.84   0.32   -0.06 -0.05  -12.34702      4.167466 
1 1 1 -16 15 19 o 80.739  2.8201 77.394  159.700 159.700 74.784   6.3950  56.935   6.3950  -1.33  0.49   -0.23 0.20   11.05334       5.640231 
1 1 1 -16 15 20 o 50.236  4.5600 44.267  0.0000  0.0000  25.437   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 15 21 o 37.136  7.0031 29.151  0.0000  0.0000  14.508   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 15 22 o 47.916  4.3326 42.203  0.0000  0.0000  23.146   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 15 23 o 41.960  5.9143 37.336  0.0000  0.0000  17.897   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 15 24 o 82.132  3.4864 78.830  0.0000  0.0000  67.864   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 15 25 o 97.612  2.9042 95.125  160.500 160.500 94.875   8.0176  97.405   8.0176  -0.06  0.02   -0.03 0.02   -1.295631      5.808412 
1 1 1 -16 15 26 f 99.830  3.9440 96.608  0.0000  0.0000  100.602  7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 15 27 o 124.695 3.9421 121.537 0.0000  0.0000  157.012  9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 15 28 o 49.091  5.1038 45.080  0.0000  0.0000  24.530   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 15 29 o 61.586  4.9207 58.907  0.0000  0.0000  38.561   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 15 30 o 29.611  9.0641 11.509  0.0000  0.0000  9.4494   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 15 31 o 51.118  6.5352 47.189  0.0000  0.0000  27.012   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 15 32 o 20.671  8.8887 7.2845  0.0000  0.0000  0.2863   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 16 1  o 88.742  2.0347 80.968  265.600 265.600 77.408   5.1065  80.415   5.1065  -0.01  -0.10  0.05  -0.01  -1.694016      4.069449 
1 1 1 -16 16 2  o 152.886 1.9424 149.064 240.400 240.400 234.993  8.3994  233.323  8.3994  -0.04  -0.08  0.18  -0.31  0.5462799      3.884799 
1 1 1 -16 16 3  o 164.326 1.9324 160.164 82.600  82.600  284.770  8.9721  256.612  8.9721  0.11   0.86   0.14  -0.04  8.567490       3.864712 
1 1 1 -16 16 4  o 106.412 1.6498 102.749 262.500 262.500 117.306  4.9633  109.527  4.9633  -0.09  -0.68  0.45  -0.12  3.655151       3.299577 
1 1 1 -16 16 5  o 150.274 2.1679 146.468 239.900 239.900 233.848  9.2107  218.958  9.2107  -0.06  -0.11  0.00  -0.01  4.954285       4.335850 
1 1 1 -16 16 6  o 121.738 1.6217 118.367 41.900  41.900  149.472  5.5837  147.324  5.5837  0.04   0.04   -0.01 -0.05  0.8820496      3.243341 
1 1 1 -16 16 7  o 47.164  2.3616 22.034  62.500  62.500  21.810   3.1498  22.812   3.1498  0.01   0.02   0.00  -0.01  -1.062473      4.723257 
1 1 1 -16 16 8  f 44.906  2.7349 40.492  253.300 253.300 13.363   3.2930  28.539   3.2930  -1.19  -3.97  0.89  -0.59  -16.89798      5.469892 
1 1 1 -16 16 9  o 76.501  1.9034 73.289  271.800 271.800 53.165   4.1043  64.380   4.1043  0.02   -0.59  0.09  0.01   -7.330101      3.806727 
1 1 1 -16 16 10 o 54.903  2.2827 46.536  75.800  75.800  33.311   3.5316  27.298   3.5316  0.22   0.85   0.35  -0.19  5.476261       4.565425 
1 1 1 -16 16 11 o 236.229 2.6223 230.248 190.700 190.700 577.557  17.515  543.195  17.515  -0.24  -0.05  -0.02 -0.01  7.272888       5.244572 
1 1 1 -16 16 12 o 190.390 2.3411 185.635 257.300 257.300 378.309  12.599  349.340  12.599  -0.36  -1.60  0.66  -0.31  7.607681       4.682123 
1 1 1 -16 16 13 o 120.049 1.9818 116.394 255.700 255.700 144.938  6.7291  144.031  6.7291  -0.02  -0.07  0.46  -0.25  0.3776627      3.963545 
1 1 1 -16 16 14 o 48.214  2.8496 44.692  79.100  79.100  16.178   3.7225  31.880   3.7225  0.73   3.79   0.96  -0.39  -16.28278      5.699151 
1 1 1 -16 16 15 o 20.250  6.4182 12.723  0.0000  0.0000  4.1043   2.9112  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 16 16 o 181.887 2.1998 177.294 87.300  87.300  345.045  11.311  319.322  11.311  0.02   0.39   0.04  -0.00  7.071228       4.399627 
1 1 1 -16 16 17 o 63.855  2.6174 58.945  237.500 237.500 39.468   4.7247  42.570   4.7247  -0.15  -0.24  0.10  -0.21  -2.429005      5.234819 
1 1 1 -16 16 18 o 105.458 2.3604 102.227 88.700  88.700  122.890  7.0154  101.127  7.0154  0.07   2.98   1.13  -0.05  10.31795       4.720853 
1 1 1 -16 16 19 o 83.207  2.2868 78.631  80.900  80.900  79.222   5.3451  60.514   5.3451  0.40   2.48   0.63  -0.21  11.24178       4.573586 
1 1 1 -16 16 20 o 120.521 2.7094 117.517 284.200 284.200 134.152  9.2107  158.969  9.2107  0.22   -0.87  0.10  0.06   -10.29554      5.418839 
1 1 1 -16 16 21 o 116.736 2.8619 113.207 272.900 272.900 137.350  9.4494  137.398  9.4494  0.00   -0.00  0.11  0.01   -0.2043915E-01 5.723762 
1 1 1 -16 16 22 o 121.814 2.4801 118.838 87.600  87.600  145.224  8.5426  153.576  8.5426  0.02   0.45   0.25  -0.02  -3.428055      4.960299 
1 1 1 -16 16 23 o 149.341 2.8136 145.550 256.400 256.400 229.123  11.883  221.249  11.883  -0.04  -0.17  0.06  -0.03  2.636414       5.627215 
1 1 1 -16 16 24 o 22.926  8.3802 17.580  0.0000  0.0000  4.5815   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 16 25 o 86.035  3.8829 83.723  0.0000  0.0000  74.784   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 16 26 o 104.808 3.8705 101.526 0.0000  0.0000  110.959  8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 16 27 o 18.954  8.3659 8.3552  0.0000  0.0000  -1.2886  6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 16 28 o 68.859  5.3367 65.561  0.0000  0.0000  48.488   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 16 29 o 60.122  6.1122 51.715  0.0000  0.0000  37.225   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 16 30 o 30.809  7.3047 25.832  0.0000  0.0000  10.308   4.4383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 17 1  o 28.220  5.4365 21.626  0.0000  0.0000  8.3040   2.9589  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 17 2  o 149.630 1.8870 145.801 190.500 190.500 208.268  7.9699  241.150  7.9699  -1.67  -0.31  -0.31 -0.12  -10.98775      3.773981 
1 1 1 -16 17 3  o 98.712  1.8993 91.017  232.900 232.900 92.585   5.2974  102.893  5.2974  -0.12  -0.16  0.01  -0.02  -5.221466      3.798676 
1 1 1 -16 17 4  o 54.931  1.9828 49.406  307.200 307.200 25.866   3.0543  34.982   3.0543  1.18   -1.55  0.21  0.76   -8.297054      3.965559 
1 1 1 -16 17 5  f 134.741 1.8932 131.208 255.500 255.500 171.902  7.2063  192.376  7.2063  -0.14  -0.55  0.07  -0.04  -7.597382      3.786314 
1 1 1 -16 17 6  o 68.293  1.8050 63.627  141.100 141.100 48.917   3.4839  44.622   3.4839  -0.64  0.51   -0.19 0.89   3.144661       3.610066 
1 1 1 -16 17 7  o 127.775 1.7567 123.808 159.500 159.500 159.732  6.3473  167.559  6.3473  -0.11  0.04   -0.01 0.01   -3.062706      3.513353 
1 1 1 -16 17 8  f 153.285 1.9154 149.395 258.400 258.400 237.236  8.3040  233.943  8.3040  -0.01  -0.04  0.02  -0.01  1.074127       3.830724 
1 1 1 -16 17 9  o 52.843  2.4382 49.000  71.200  71.200  25.007   3.6270  31.259   3.6270  0.21   0.63   0.16  -0.12  -5.915535      4.876336 
1 1 1 -16 17 10 o 64.698  2.2227 59.068  299.400 299.400 45.624   4.0565  38.561   4.0565  0.52   -0.92  0.29  0.48   5.458519       4.445362 
1 1 1 -16 17 11 f 163.375 2.0602 159.311 239.100 239.100 289.685  9.4971  246.829  9.4971  -0.94  -1.57  0.13  -0.25  13.11591       4.120406 
1 1 1 -16 17 12 o 70.695  2.1723 67.448  118.800 118.800 49.108   4.3429  51.256   4.3429  -0.12  0.21   0.21  0.32   -1.518898      4.344595 
1 1 1 -16 17 13 o 126.839 1.9690 123.613 194.400 194.400 159.017  7.0632  163.837  7.0632  -0.13  -0.03  -0.05 -0.03  -1.900085      3.937934 
1 1 1 -16 17 14 o 62.620  2.5594 59.582  226.600 226.600 33.168   4.4861  46.245   4.4861  -0.31  -0.32  0.00  -0.03  -10.44111      5.118846 
1 1 1 -16 17 15 o 164.811 2.2746 160.447 240.800 240.800 241.579  10.547  306.198  10.547  -2.23  -3.99  0.37  -0.61  -19.60378      4.549191 
1 1 1 -16 17 16 o 58.111  3.2378 56.057  284.700 284.700 20.378   4.9156  51.303   4.9156  0.98   -3.72  0.34  0.19   -26.60874      6.475573 
1 1 1 -16 17 17 o 223.037 2.5495 217.491 289.700 289.700 496.092  16.083  505.207  16.083  0.15   -0.41  0.51  0.42   -2.043427      5.099047 
1 1 1 -16 17 18 o 45.330  5.3168 40.928  0.0000  0.0000  20.855   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 17 19 o 109.846 2.6136 106.717 2.4000  2.4000  105.948  8.0654  138.400  8.0654  2.32   0.10   -0.36 -0.03  -14.77178      5.227247 
1 1 1 -16 17 20 o 124.109 2.6144 120.919 103.700 103.700 145.511  9.1630  165.459  9.1630  -0.20  0.80   0.14  0.07   -8.036728      5.228807 
1 1 1 -16 17 21 o 170.087 3.6897 165.779 0.0000  0.0000  291.833  12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 17 22 o 128.400 2.5868 125.049 294.300 294.300 184.549  9.3539  149.138  9.3539  1.13   -2.51  0.39  0.44   13.78941       5.173589 
1 1 1 -16 17 23 o 18.997  7.5296 13.761  0.0000  0.0000  2.1953   4.2474  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 17 24 o 22.968  8.5495 17.932  0.0000  0.0000  4.4861   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 17 25 o 43.398  6.7630 39.355  0.0000  0.0000  19.519   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 17 26 o 87.007  6.0336 82.873  0.0000  0.0000  77.886   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 17 27 o 54.109  11.424 49.938  0.0000  0.0000  33.455   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 18 1  o 97.932  2.0682 95.061  72.100  72.100  99.171   5.7269  93.396   5.7269  0.16   0.51   0.32  -0.23  2.948288       4.136454 
1 1 1 -16 18 2  o 157.305 2.1775 153.357 338.400 338.400 245.684  9.6880  251.267  9.6880  0.32   -0.13  -0.35 0.33   -1.774811      4.355081 
1 1 1 -16 18 3  o 100.920 1.7108 98.665  300.100 300.100 92.967   4.8679  111.674  4.8679  1.22   -2.11  0.37  0.65   -9.268677      3.421535 
1 1 1 -16 18 4  o 106.971 1.8140 103.974 28.300  28.300  97.930   5.4405  132.912  5.4405  3.71   2.00   -0.41 -0.62  -16.35100      3.628014 
1 1 1 -16 18 5  o 169.467 2.0338 165.149 219.200 219.200 305.577  9.7357  271.407  9.7357  -1.24  -1.01  -0.06 -0.30  10.08171       4.067643 
1 1 1 -16 18 6  o 144.521 1.8804 141.013 92.200  92.200  202.827  7.6836  216.333  7.6836  -0.03  0.83   0.36  0.03   -4.672638      3.760857 
1 1 1 -16 18 7  o 113.880 1.9934 110.705 99.200  99.200  108.429  6.3473  153.862  6.3473  -0.83  5.08   0.75  0.25   -19.94788      3.986852 
1 1 1 -16 18 8  o 38.907  2.9214 32.992  2.7000  2.7000  18.994   3.1498  11.931   3.1498  1.53   0.07   -0.47 -0.04  9.076931       5.842801 
1 1 1 -16 18 9  o 61.103  2.2379 56.216  341.300 341.300 38.943   3.8657  36.127   3.8657  0.29   -0.10  -0.18 0.14   2.304062       4.475839 
1 1 1 -16 18 10 o 191.320 2.2137 186.673 209.200 209.200 363.848  11.979  371.818  11.979  -0.40  -0.22  -0.32 -0.52  -2.082870      4.427468 
1 1 1 -16 18 11 o 131.803 2.1589 128.302 81.600  81.600  192.519  8.0176  157.394  8.0176  0.31   2.12   0.31  -0.09  13.32475       4.317877 
1 1 1 -16 18 12 o 72.881  2.3686 70.298  316.800 316.800 48.774   4.8679  58.271   4.8679  0.17   -0.16  -0.00 0.02   -6.515511      4.737102 
1 1 1 -16 18 13 o 89.904  2.1068 86.490  309.800 309.800 67.816   5.2974  95.830   5.2974  1.99   -2.38  0.09  0.48   -15.57991      4.213683 
1 1 1 -16 18 14 o 40.233  3.7365 36.694  0.0000  0.0000  16.322   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 18 15 o 82.113  2.3442 79.257  164.700 164.700 70.823   5.4405  65.000   5.4405  -0.39  0.11   -0.15 0.09   3.545311       4.688329 
1 1 1 -16 18 16 o 51.651  3.7883 47.127  0.0000  0.0000  26.916   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 18 17 o 22.535  6.7672 13.776  0.0000  0.0000  5.2974   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 18 18 o 107.407 2.4213 104.695 150.700 150.700 110.911  7.3495  121.792  7.3495  -0.17  0.10   -0.01 0.02   -5.065384      4.842559 
1 1 1 -16 18 19 o 40.903  5.6005 35.897  0.0000  0.0000  17.085   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 18 20 o 67.853  5.2751 65.861  0.0000  0.0000  46.960   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 18 21 o 95.620  4.3921 92.909  0.0000  0.0000  92.823   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 18 22 o 89.419  6.0576 86.273  0.0000  0.0000  82.276   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 18 23 o 57.419  9.2259 53.959  0.0000  0.0000  35.220   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 18 24 o 23.033  10.564 12.151  0.0000  0.0000  -5.7269  11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 19 1  o 36.826  4.7950 31.651  0.0000  0.0000  13.745   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 19 2  o 38.124  4.3813 26.707  0.0000  0.0000  14.699   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 19 3  o 106.637 1.8988 104.082 240.800 240.800 115.301  5.7269  113.106  5.7269  -0.10  -0.18  0.23  -0.37  1.029327       3.797614 
1 1 1 -16 19 4  o 113.119 2.0145 110.254 218.300 218.300 132.864  6.4428  124.369  6.4428  -0.07  -0.06  -0.00 -0.01  3.754829       4.029025 
1 1 1 -16 19 5  o 181.342 2.2638 176.898 339.600 339.600 350.056  11.597  312.259  11.597  1.80   -0.67  -0.34 0.29   10.42160       4.527603 
1 1 1 -16 19 6  o 62.567  2.4375 58.962  42.500  42.500  43.715   4.2952  35.364   4.2952  0.80   0.73   -0.03 -0.36  6.674225       4.875001 
1 1 1 -16 19 7  o 185.931 2.2482 181.031 16.800  16.800  379.406  11.788  317.651  11.788  3.92   1.18   -0.66 -0.44  16.60696       4.496421 
1 1 1 -16 19 8  o 125.930 2.0508 122.941 222.700 222.700 154.435  7.3018  164.457  7.3018  -0.66  -0.61  -0.05 -0.61  -3.979210      4.101549 
1 1 1 -16 19 9  f 72.671  2.2062 69.842  299.600 299.600 51.828   4.5338  54.453   4.5338  0.10   -0.18  0.08  0.14   -1.805962      4.412486 
1 1 1 -16 19 10 o 68.210  2.2848 65.267  159.100 159.100 51.733   4.3906  42.188   4.3906  -0.45  0.17   -0.05 0.04   6.996613       4.569561 
1 1 1 -16 19 11 o 50.893  2.9420 45.773  357.900 357.900 22.478   4.1997  30.209   4.1997  1.69   -0.06  -0.82 0.06   -7.595577      5.884023 
1 1 1 -16 19 12 o 58.018  2.7913 55.292  206.500 206.500 47.820   4.3429  22.526   4.3429  -3.77  -1.88  -0.35 -0.47  21.79813       5.582565 
1 1 1 -16 19 13 o 31.514  4.5432 21.160  0.0000  0.0000  10.070   2.8634  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 19 14 o 66.099  4.4764 63.141  0.0000  0.0000  44.288   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 19 15 o 40.363  6.2666 32.746  0.0000  0.0000  16.751   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 19 16 o 58.081  5.4231 54.399  0.0000  0.0000  34.505   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 19 17 f 85.908  3.8887 81.180  0.0000  0.0000  74.688   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 19 18 o 59.068  6.3020 53.242  0.0000  0.0000  35.984   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 19 19 o 79.051  4.9203 75.483  0.0000  0.0000  63.712   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 19 20 o 29.381  10.499 25.162  0.0000  0.0000  8.5903   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 20 1  o 23.165  8.6876 10.552  0.0000  0.0000  4.4383   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 20 2  o 20.176  7.9313 8.7868  0.0000  0.0000  2.6725   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 20 3  o 37.199  3.9130 28.935  0.0000  0.0000  13.983   2.9112  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 20 4  o 126.752 2.4250 123.549 234.300 234.300 154.053  8.6858  170.089  8.6858  -0.45  -0.62  0.06  -0.19  -6.325447      4.850023 
1 1 1 -16 20 5  o 57.964  3.1699 50.879  0.0000  0.0000  33.836   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 20 6  o 37.980  4.1467 32.529  0.0000  0.0000  14.604   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 20 7  f 25.114  9.1141 17.974  0.0000  0.0000  5.7746   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 20 8  o 105.860 3.6291 103.179 0.0000  0.0000  113.201  7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 20 9  o 54.365  6.0133 46.684  0.0000  0.0000  30.400   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 20 10 o 71.094  5.1017 65.295  0.0000  0.0000  51.590   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 20 11 o 106.816 3.9987 104.111 0.0000  0.0000  115.540  8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 20 12 o 29.239  9.7448 18.019  0.0000  0.0000  8.9244   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 20 13 o 110.262 4.2849 106.952 0.0000  0.0000  123.367  9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 20 14 o 57.001  7.9958 52.601  0.0000  0.0000  34.218   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 20 15 o 67.169  8.2063 63.914  0.0000  0.0000  47.772   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 21 1  o 86.315  8.2383 81.555  0.0000  0.0000  78.792   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 21 2  o 84.105  6.1566 80.312  0.0000  0.0000  73.018   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 21 3  o 67.226  7.0281 59.504  0.0000  0.0000  47.104   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 21 4  o 34.707  10.112 4.3156  0.0000  0.0000  13.458   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -16 21 5  o 61.828  6.7540 54.532  0.0000  0.0000  39.754   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 0  1  o 85.043  2.9257 59.807  0.0000  0.0000  72.588   4.9633  72.588   4.9633  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  2  o 226.053 4.7655 226.053 0.0000  0.0000  511.841  21.524  511.841  21.524  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  3  o 230.039 4.6202 230.038 0.0000  0.0000  529.976  21.237  529.976  21.237  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  4  o 252.980 4.4079 252.937 0.0000  0.0000  640.744  22.287  640.744  22.287  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  5  o 232.036 4.1164 232.035 0.0000  0.0000  539.044  19.090  539.044  19.090  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  6  o 193.104 3.2025 190.153 0.0000  0.0000  373.250  12.361  373.250  12.361  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  7  o 223.809 3.8087 213.311 0.0000  0.0000  501.437  17.038  501.437  17.038  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  8  o 1130.04 19.700 1130.04 0.0000  0.0000  12849.18 444.932 12849.18 444.932 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  9  o 77.308  3.2222 39.271  0.0000  0.0000  60.085   4.9633  60.085   4.9633  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  10 o 526.287 7.7933 526.287 0.0000  0.0000  2774.15  81.990  2774.15  81.990  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  11 o 229.134 3.6470 229.132 0.0000  0.0000  525.537  16.703  525.537  16.703  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  12 o 299.956 4.7997 299.956 0.0000  0.0000  900.792  28.778  900.792  28.778  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  13 o 337.903 5.8440 337.903 0.0000  0.0000  1143.56  39.468  1143.56  39.468  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  14 f 357.044 5.9250 357.044 0.0000  0.0000  1276.81  42.284  1276.81  42.284  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  15 o 732.150 11.439 732.150 0.0000  0.0000  5379.70  167.416 5379.70  167.416 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  16 o 336.253 5.7732 336.253 0.0000  0.0000  1132.54  38.800  1132.54  38.800  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  17 o 123.966 2.6204 31.697  0.0000  0.0000  153.910  6.4905  153.910  6.4905  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  18 o 335.920 5.1670 335.920 0.0000  0.0000  1130.06  34.695  1130.06  34.695  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  19 o 295.680 4.6834 295.680 0.0000  0.0000  875.546  27.680  875.546  27.680  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  20 o 394.460 5.9131 394.460 0.0000  0.0000  1559.05  46.626  1559.05  46.626  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  21 o 40.767  4.1147 16.339  0.0000  0.0000  17.133   3.2930  17.133   3.2930  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  22 o 54.112  4.3774 10.322  0.0000  0.0000  29.875   4.6770  29.875   4.6770  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  23 o 84.900  3.0723 75.367  0.0000  0.0000  72.397   5.2019  72.397   5.2019  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  24 o 198.817 3.8799 198.817 0.0000  0.0000  396.062  15.415  396.062  15.415  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  25 o 139.920 3.5352 139.920 0.0000  0.0000  196.289  9.8789  196.289  9.8789  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  26 o 325.458 5.5612 325.458 0.0000  0.0000  1062.19  36.175  1062.19  36.175  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  27 o 118.643 3.8909 118.368 0.0000  0.0000  141.359  9.2107  141.359  9.2107  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  28 f 320.323 5.8223 320.323 0.0000  0.0000  1029.55  37.273  1029.55  37.273  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  29 o 63.054  6.2821 61.198  0.0000  0.0000  41.043   7.7790  41.043   7.7790  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  30 o 234.801 5.5251 234.801 0.0000  0.0000  553.456  25.914  553.456  25.914  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  31 o 303.572 6.2865 303.572 0.0000  0.0000  925.418  38.132  925.418  38.132  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  32 o 157.406 4.9223 157.406 0.0000  0.0000  248.977  15.463  248.977  15.463  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  33 o 31.622  14.351 16.304  0.0000  0.0000  14.747   9.7357  14.747   9.7357  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  34 o 25.033  13.999 11.412  0.0000  0.0000  8.8290   10.356  8.8290   10.356  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  35 o 146.487 4.9973 146.487 0.0000  0.0000  215.904  14.604  215.904  14.604  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  36 o 26.343  15.663 13.599  0.0000  0.0000  8.4472   14.126  8.4472   14.126  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  37 o 76.984  9.9027 76.659  0.0000  0.0000  62.948   14.842  62.948   14.842  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  38 o 38.009  17.477 29.944  0.0000  0.0000  22.001   14.460  22.001   14.460  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  39 o 62.294  14.748 62.294  0.0000  0.0000  46.006   15.940  46.006   15.940  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  40 o 86.731  11.517 86.730  0.0000  0.0000  81.226   19.424  81.226   19.424  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -15 0  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 0  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 0  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 1  1  o 154.038 1.9667 137.806 28.600  28.600  216.476  8.5426  259.142  8.5426  3.06   1.67   -0.60 -0.93  -13.84891      3.933354 
1 1 1 -15 1  2  o 406.019 3.8547 396.075 306.800 306.800 1717.69  44.240  1583.44  44.240  0.98   -1.32  0.08  0.27   16.53223       7.709500 
1 1 1 -15 1  3  o 350.210 3.1607 342.349 347.800 347.800 1238.06  31.307  1216.30  31.307  0.56   -0.12  -0.72 0.33   3.107025       6.321365 
1 1 1 -15 1  4  o 628.977 5.4216 613.051 308.200 308.200 3942.10  96.450  3983.15  96.450  0.04   -0.06  0.00  0.02   -3.262634      10.84322 
1 1 1 -15 1  5  o 639.560 4.9414 623.816 11.700  11.700  4096.06  89.387  4095.73  89.387  0.00   0.00   -0.61 -0.27  0.2612305E-01  9.882786 
1 1 1 -15 1  6  o 271.347 2.2763 264.523 324.900 324.900 719.679  17.467  753.516  17.467  1.27   -0.89  -0.39 1.09   -6.234894      4.552657 
1 1 1 -15 1  7  o 368.749 2.9468 359.461 84.200  84.200  1362.19  30.734  1358.61  30.734  0.00   0.04   0.14  -0.03  0.4853210      5.893571 
1 1 1 -15 1  8  o 92.621  1.3517 73.658  102.500 102.500 93.253   3.5316  78.649   3.5316  -0.29  1.31   0.41  0.19   7.883476       2.703482 
1 1 1 -15 1  9  o 619.011 4.4515 603.335 318.200 318.200 3783.33  77.933  3889.27  77.933  0.31   -0.28  -0.01 0.08   -8.557800      8.903098 
1 1 1 -15 1  10 o 202.238 1.6781 190.585 11.200  11.200  426.606  9.5925  391.910  9.5925  2.02   0.40   -0.87 -0.36  8.577866       3.356205 
1 1 1 -15 1  11 o 939.515 6.6952 915.739 231.300 231.300 8875.44  177.915 8831.25  177.915 -0.03  -0.03  0.00  -0.02  2.351807       13.39047 
1 1 1 -15 1  12 o 341.746 2.5983 332.933 100.100 100.100 1126.34  25.103  1211.38  25.103  -0.18  1.00   0.13  0.05   -12.44263      5.196617 
1 1 1 -15 1  13 o 204.938 1.8774 195.129 59.000  59.000  413.434  10.881  426.844  10.881  0.28   0.47   0.23  -0.43  -3.271851      3.754713 
1 1 1 -15 1  14 o 494.468 3.9790 481.237 209.000 209.000 2618.38  55.551  2283.93  55.551  -5.26  -2.91  -0.49 -0.79  33.81921       7.957914 
1 1 1 -15 1  15 o 266.328 2.3582 258.547 79.500  79.500  681.214  17.753  738.673  17.753  0.22   1.20   0.23  -0.09  -10.78741      4.716455 
1 1 1 -15 1  16 o 360.228 2.8620 351.076 50.200  50.200  1289.22  29.159  1308.12  29.159  0.10   0.12   0.01  -0.07  -2.623169      5.723945 
1 1 1 -15 1  17 o 93.059  1.6114 79.583  175.900 175.900 73.161   4.1997  101.223  4.1997  -3.52  0.25   -0.55 0.08   -15.07741      3.222752 
1 1 1 -15 1  18 o 56.451  1.8532 36.393  194.400 194.400 31.641   2.9589  32.118   2.9589  -0.18  -0.05  -1.77 -0.97  -0.4226990     3.706406 
1 1 1 -15 1  19 o 253.573 2.0495 247.330 223.900 223.900 636.687  14.699  650.050  14.699  -0.30  -0.29  -0.01 -0.29  -2.634903      4.099097 
1 1 1 -15 1  20 o 224.529 1.9540 219.201 48.300  48.300  511.125  12.408  497.762  12.408  0.46   0.51   0.07  -0.60  2.975723       3.907973 
1 1 1 -15 1  21 o 221.291 2.0143 215.604 134.300 134.300 510.695  12.599  469.748  12.599  -1.18  1.21   0.01  0.39   9.251907       4.028538 
1 1 1 -15 1  22 o 147.872 1.7307 142.924 336.700 336.700 182.783  7.1586  257.996  7.1586  8.50   -3.66  -0.96 1.01   -25.43185      3.461395 
1 1 1 -15 1  23 o 134.771 1.6535 124.259 289.000 289.000 174.766  6.2996  188.844  6.2996  0.19   -0.56  0.10  0.08   -5.223145      3.307070 
1 1 1 -15 1  24 o 16.026  4.5967 8.1618  175.400 175.400 1.8612   3.2930  -0.0477  3.2930  -0.22  0.02   -0.23 0.04   2.390779       9.193305 
1 1 1 -15 1  25 o 101.327 1.7831 94.873  169.700 169.700 98.168   5.1065  107.427  5.1065  -0.53  0.10   -0.15 0.06   -4.568626      3.566259 
1 1 1 -15 1  26 o 75.652  2.2547 71.486  298.400 298.400 60.180   4.8201  54.501   4.8201  0.30   -0.56  0.21  0.33   3.753487       4.509466 
1 1 1 -15 1  27 o 50.183  3.3642 43.220  246.600 246.600 26.248   4.7724  24.292   4.7724  -0.09  -0.21  0.19  -0.20  1.949547       6.728385 
1 1 1 -15 1  28 o 53.571  3.0177 44.875  303.700 303.700 35.602   4.4861  22.669   4.4861  1.57   -2.36  0.37  0.89   12.07101       6.035364 
1 1 1 -15 1  29 o 108.800 2.1450 99.571  41.900  41.900  109.527  6.5859  127.900  6.5859  1.57   1.40   -0.09 -0.80  -8.443810      4.289958 
1 1 1 -15 1  30 f 210.992 2.6737 205.548 320.100 320.100 469.748  15.940  423.074  15.940  1.35   -1.13  -0.07 0.39   11.06064       5.347501 
1 1 1 -15 1  31 o 80.922  2.9651 74.355  53.400  53.400  69.773   6.7768  61.660   6.7768  0.14   0.19   0.01  -0.04  5.012901       5.930184 
1 1 1 -15 1  32 f 203.262 2.5320 198.123 255.300 255.300 408.375  14.556  419.686  14.556  -0.11  -0.41  0.30  -0.17  -2.782257      5.064024 
1 1 1 -15 1  33 o 127.135 2.7412 122.674 57.300  57.300  192.758  9.7357  134.009  9.7357  2.66   4.13   0.33  -0.73  23.10474       5.482449 
1 1 1 -15 1  34 o 67.874  6.9610 59.606  0.0000  0.0000  46.483   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 1  35 o 98.665  3.4717 94.267  281.200 281.200 96.880   9.6880  98.837   9.6880  0.02   -0.10  0.22  0.09   -0.9915771     6.943377 
1 1 1 -15 1  36 o 155.441 3.3428 151.634 331.900 331.900 221.488  14.651  265.489  14.651  1.71   -0.92  -0.22 0.34   -14.15381      6.685697 
1 1 1 -15 1  37 o 64.342  8.3815 48.283  0.0000  0.0000  42.236   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 1  38 o 112.113 5.9169 108.293 0.0000  0.0000  127.232  13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 1  39 o 50.082  14.626 39.576  0.0000  0.0000  27.966   15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 1  40 o 127.478 7.6934 124.251 0.0000  0.0000  166.796  19.615  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 1  41 o 29.701  13.938 23.326  0.0000  0.0000  -17.2761 21.142  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 1  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 1  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 1  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 2  1  o 344.898 3.7676 335.529 12.300  12.300  1215.77  36.748  1165.47  36.748  0.90   0.20   -0.40 -0.18  7.292175       7.535202 
1 1 1 -15 2  2  o 340.003 3.2556 331.826 134.900 134.900 1144.28  31.307  1169.19  31.307  -0.38  0.38   0.00  0.52   -3.663483      6.511217 
1 1 1 -15 2  3  o 365.151 3.3112 356.185 76.700  76.700  1397.27  34.170  1272.52  34.170  0.76   3.22   0.83  -0.42  17.08209       6.622462 
1 1 1 -15 2  4  o 542.206 4.6499 528.219 236.500 236.500 2886.59  71.300  3000.70  71.300  -0.70  -1.06  0.20  -0.48  -10.52258      9.299732 
1 1 1 -15 2  5  o 370.545 2.9962 362.013 129.200 129.200 1375.41  31.402  1372.02  31.402  -0.05  0.06   0.14  0.68   0.4572144      5.992490 
1 1 1 -15 2  6  o 271.948 2.2890 262.617 249.600 249.600 654.917  17.515  829.779  17.515  -3.40  -9.13  1.31  -1.13  -32.14973      4.578053 
1 1 1 -15 2  7  o 730.726 5.5930 712.711 233.200 233.200 5423.22  115.588 5274.90  115.588 -0.81  -1.08  0.22  -0.76  10.14923       11.18597 
1 1 1 -15 2  8  o 526.654 3.8318 513.405 172.200 172.200 2774.30  57.078  2777.64  57.078  -0.02  0.00   -0.12 0.03   -0.3171997     7.663527 
1 1 1 -15 2  9  o 458.670 3.3860 445.010 247.500 247.500 2285.75  43.811  1932.16  43.811  -4.52  -10.94 1.67  -1.67  38.54492       6.771980 
1 1 1 -15 2  10 o 281.218 2.1609 273.890 271.700 271.700 818.516  17.181  764.110  17.181  0.06   -2.06  0.83  0.05   9.673157       4.321894 
1 1 1 -15 2  11 o 139.665 1.9334 115.792 1.6000  1.6000  190.324  7.6359  199.964  7.6359  0.39   0.01   -0.22 -0.01  -3.451218      3.866826 
1 1 1 -15 2  12 o 261.527 2.9745 252.706 52.700  52.700  674.389  22.001  694.529  22.001  0.27   0.36   0.08  -0.30  -3.850372      5.948981 
1 1 1 -15 2  13 o 189.548 1.7160 182.970 258.300 258.300 323.044  9.1630  397.637  9.1630  -1.10  -5.34  1.17  -0.50  -19.67644      3.432098 
1 1 1 -15 2  14 o 113.813 1.4679 48.640  18.000  18.000  126.946  4.7247  132.196  4.7247  0.09   0.03   -0.02 -0.01  -2.306267      2.935850 
1 1 1 -15 2  15 o 396.547 3.3075 385.826 16.600  16.600  1627.72  37.082  1521.25  37.082  2.50   0.75   -0.78 -0.51  13.42493       6.615081 
1 1 1 -15 2  16 f 75.373  1.8298 54.857  47.900  47.900  66.002   3.8657  48.344   3.8657  0.78   0.86   0.01  -0.11  11.71363       3.659544 
1 1 1 -15 2  17 f 150.613 1.5615 136.517 356.300 356.300 265.346  6.5859  191.469  6.5859  10.75  -0.70  -1.90 0.25   24.52531       3.122921 
1 1 1 -15 2  18 o 339.923 2.7202 331.049 292.800 292.800 1147.81  26.153  1165.18  26.153  0.15   -0.36  0.25  0.25   -2.555206      5.440415 
1 1 1 -15 2  19 o 85.541  1.5783 67.497  87.800  87.800  74.927   3.8179  71.491   3.8179  0.02   0.46   0.52  -0.04  2.008469       3.156658 
1 1 1 -15 2  20 o 328.439 2.5690 320.532 170.300 170.300 1098.37  23.862  1061.38  23.862  -1.16  0.20   -0.59 0.21   5.630585       5.137903 
1 1 1 -15 2  21 f 144.180 1.5743 133.448 336.100 336.100 187.222  6.3950  229.791  6.3950  4.31   -1.91  -0.68 0.75   -14.76273      3.148689 
1 1 1 -15 2  22 o 51.126  2.4469 32.683  63.200  63.200  24.339   3.5316  28.062   3.5316  0.44   0.87   0.58  -0.78  -3.640488      4.893700 
1 1 1 -15 2  23 o 221.261 2.0436 215.906 58.200  58.200  442.832  12.742  539.568  12.742  3.88   6.28   0.59  -1.19  -21.86031      4.087136 
1 1 1 -15 2  24 o 178.839 1.9677 172.776 304.400 304.400 347.861  9.9266  293.503  9.9266  2.00   -2.92  0.22  0.58   15.19739       3.935500 
1 1 1 -15 2  25 o 125.786 1.8058 122.814 89.900  89.900  141.311  6.3950  176.340  6.3950  0.01   4.62   1.28  -0.00  -13.92421      3.611526 
1 1 1 -15 2  26 o 234.729 2.3869 227.902 43.600  43.600  563.812  15.844  539.903  15.844  1.07   1.02   -0.06 -1.19  5.093048       4.773866 
1 1 1 -15 2  27 o 115.218 1.9833 107.804 176.100 176.100 120.933  6.4428  145.415  6.4428  -0.81  0.05   -0.07 0.01   -10.62442      3.966634 
1 1 1 -15 2  28 o 72.449  2.3197 60.528  239.500 239.500 46.101   4.7247  59.464   4.7247  -1.34  -2.27  0.54  -0.98  -9.222221      4.639470 
1 1 1 -15 2  29 o 194.594 2.2566 189.704 254.500 254.500 360.269  12.408  398.687  12.408  -0.46  -1.65  0.35  -0.21  -9.871277      4.513207 
1 1 1 -15 2  30 f 96.907  2.4832 85.681  53.400  53.400  84.233   6.7768  104.468  6.7768  0.23   0.31   0.01  -0.02  -10.44045      4.966471 
1 1 1 -15 2  31 o 115.524 2.5490 111.344 103.300 103.300 145.940  8.3040  122.031  8.3040  -0.38  1.62   0.34  0.17   10.34838       5.098077 
1 1 1 -15 2  32 o 164.046 2.8648 159.613 210.300 210.300 313.356  13.172  229.505  13.172  -3.72  -2.18  -0.23 -0.41  25.55722       5.729582 
1 1 1 -15 2  33 o 214.190 2.8283 208.682 128.200 128.200 467.457  17.133  452.806  17.133  -0.23  0.29   0.05  0.21   3.420166       5.656655 
1 1 1 -15 2  34 f 125.984 3.0812 120.190 353.900 353.900 155.151  10.977  163.503  10.977  0.35   -0.04  -0.22 0.05   -3.314590      6.162360 
1 1 1 -15 2  35 o 98.888  3.7439 96.301  96.500  96.500  85.951   10.404  111.674  10.404  -0.05  0.47   0.03  0.01   -13.00626      7.487813 
1 1 1 -15 2  36 o 121.725 3.4708 118.490 137.400 137.400 139.736  11.931  158.778  11.931  -0.21  0.19   -0.00 0.03   -7.821716      6.941556 
1 1 1 -15 2  37 o 53.633  9.6503 49.056  0.0000  0.0000  30.400   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 2  38 o 65.160  13.387 41.164  0.0000  0.0000  46.579   16.847  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 2  39 o 159.315 5.8114 155.281 0.0000  0.0000  257.376  18.517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 2  40 o 54.815  15.364 48.701  0.0000  0.0000  34.409   17.515  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 2  41 o 108.378 9.3794 104.853 0.0000  0.0000  122.603  20.330  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 2  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 2  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 2  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 3  1  o 118.218 1.9025 105.297 103.600 103.600 163.216  6.2996  118.165  6.2996  -0.78  3.21   0.46  0.24   19.05437       3.804933 
1 1 1 -15 3  2  o 152.119 1.6252 132.223 63.100  63.100  254.560  6.9677  209.413  6.9677  1.18   2.34   0.30  -0.41  14.83932       3.250433 
1 1 1 -15 3  3  o 297.657 2.6983 290.174 8.6000  8.6000  892.058  22.717  880.653  22.717  0.30   0.04   -0.49 -0.15  1.916016       5.396606 
1 1 1 -15 3  4  o 402.167 3.5033 391.933 341.000 341.000 1617.66  39.850  1619.28  39.850  0.02   -0.01  -0.20 0.16   -0.2017212     7.006527 
1 1 1 -15 3  5  o 431.441 3.6448 419.840 115.000 115.000 1766.36  44.431  1961.75  44.431  -1.57  3.36   0.46  0.55   -22.64301      7.289536 
1 1 1 -15 3  6  o 610.904 4.7053 594.646 205.600 205.600 3926.59  81.226  3551.53  81.226  -4.63  -2.21  -0.63 -0.78  30.69751       9.410669 
1 1 1 -15 3  7  o 196.487 2.0777 188.477 243.300 243.300 426.796  11.502  347.574  11.502  -3.06  -6.09  1.22  -1.65  20.15959       4.155476 
1 1 1 -15 3  8  o 552.170 4.3150 538.335 240.000 240.000 3092.23  67.386  3012.96  67.386  -0.26  -0.45  0.09  -0.15  7.177979       8.630029 
1 1 1 -15 3  9  o 268.577 2.0878 261.760 21.100  21.100  684.984  15.844  759.052  15.844  2.03   0.78   -0.33 -0.30  -13.78897      4.175631 
1 1 1 -15 3  10 o 310.083 2.3780 302.019 19.900  19.900  971.949  20.855  951.904  20.855  0.81   0.30   -1.06 -0.89  3.232056       4.756020 
1 1 1 -15 3  11 o 282.817 2.4313 274.830 261.800 261.800 753.849  19.424  847.961  19.424  -0.43  -3.00  0.62  -0.18  -16.63834      4.862676 
1 1 1 -15 3  12 o 127.956 1.5209 119.204 40.100  40.100  178.488  5.4883  149.663  5.4883  2.43   2.05   -0.21 -1.25  11.26377       3.041744 
1 1 1 -15 3  13 o 79.574  1.3806 49.934  64.600  64.600  67.625   3.1021  59.178   3.1021  0.53   1.11   0.52  -0.64  5.307732       2.761139 
1 1 1 -15 3  14 o 159.133 1.6444 143.466 143.600 143.600 263.294  7.3972  243.488  7.3972  -0.46  0.34   -0.04 0.13   6.222931       3.288840 
1 1 1 -15 3  15 o 254.313 2.1961 244.317 216.500 216.500 642.271  15.797  651.863  15.797  -0.16  -0.12  -0.04 -0.12  -1.885971      4.392287 
1 1 1 -15 3  16 o 292.346 2.3551 284.888 31.200  31.200  840.946  19.471  869.533  19.471  0.29   0.18   -0.03 -0.06  -4.889191      4.710106 
1 1 1 -15 3  17 o 323.659 2.6118 315.387 246.200 246.200 1048.88  23.910  1047.83  23.910  -0.00  -0.01  0.05  -0.06  0.1622009      5.223641 
1 1 1 -15 3  18 o 269.248 2.3452 261.531 315.500 315.500 754.709  17.849  696.819  17.849  0.82   -0.80  -0.00 0.15   10.75018       4.690311 
1 1 1 -15 3  19 o 338.869 2.6440 330.846 37.000  37.000  1143.14  25.341  1155.93  25.341  0.42   0.32   -0.31 -1.08  -1.887177      5.287981 
1 1 1 -15 3  20 o 273.205 2.2371 265.992 51.000  51.000  716.338  17.276  778.284  17.276  1.18   1.46   0.07  -0.33  -11.33691      4.474280 
1 1 1 -15 3  21 o 200.167 1.7819 192.712 221.200 221.200 429.660  10.070  373.107  10.070  -3.81  -3.33  -0.18 -1.36  14.12646       3.563890 
1 1 1 -15 3  22 o 202.217 1.9714 196.725 189.900 189.900 431.951  11.263  387.138  11.263  -2.48  -0.43  -0.56 -0.20  11.08041       3.942814 
1 1 1 -15 3  23 o 94.486  1.6326 81.765  190.600 190.600 79.699   4.3429  99.505   4.3429  -2.83  -0.53  -0.71 -0.28  -10.48069      3.265149 
1 1 1 -15 3  24 o 185.702 2.0555 180.777 249.800 249.800 327.721  10.786  363.085  10.786  -0.65  -1.77  0.35  -0.30  -9.521606      4.110962 
1 1 1 -15 3  25 o 154.727 1.9139 150.708 31.400  31.400  261.051  8.3517  219.101  8.3517  6.21   3.80   -1.58 -3.08  13.55598       3.827770 
1 1 1 -15 3  26 f 241.043 2.3131 235.070 217.700 217.700 547.443  15.749  617.311  15.749  -2.81  -2.17  -0.21 -0.79  -14.49284      4.626263 
1 1 1 -15 3  27 o 72.562  2.2128 44.117  264.500 264.500 49.251   4.5338  56.314   4.5338  -0.08  -0.79  0.35  -0.07  -4.866989      4.425574 
1 1 1 -15 3  28 o 255.067 2.5479 248.574 88.500  88.500  630.387  18.374  673.673  18.374  0.02   0.63   0.08  -0.00  -8.485168      5.095765 
1 1 1 -15 3  29 o 206.552 2.3447 200.436 7.7000  7.7000  370.673  13.601  487.979  13.601  9.72   1.31   -1.59 -0.44  -28.39624      4.689424 
1 1 1 -15 3  30 o 134.921 2.2408 131.190 52.500  52.500  173.000  8.5426  191.851  8.5426  0.99   1.29   0.19  -0.70  -6.985962      4.481614 
1 1 1 -15 3  31 o 89.703  2.8978 78.944  206.900 206.900 83.231   7.3495  78.172   7.3495  -0.35  -0.18  -0.19 -0.25  2.819725       5.795585 
1 1 1 -15 3  32 o 193.081 2.5955 188.167 231.700 231.700 375.589  14.174  371.627  14.174  -0.04  -0.05  0.01  -0.05  1.025757       5.190908 
1 1 1 -15 3  33 o 102.641 3.0434 97.896  354.100 354.100 110.434  8.8290  101.080  8.8290  0.56   -0.06  -0.29 0.06   4.556625       6.086886 
1 1 1 -15 3  34 o 101.148 3.2102 97.256  232.400 232.400 94.875   9.1630  110.911  9.1630  -0.21  -0.27  0.01  -0.04  -7.926659      6.420483 
1 1 1 -15 3  35 o 89.489  6.3729 86.502  0.0000  0.0000  80.845   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 3  36 o 92.880  3.6523 87.914  53.600  53.600  89.005   9.5925  84.806   9.5925  0.05   0.07   0.01  -0.03  2.260841       7.304571 
1 1 1 -15 3  37 o 33.226  12.107 26.095  0.0000  0.0000  9.7357   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 3  38 o 108.837 6.2485 106.080 0.0000  0.0000  120.169  13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 3  39 o 29.831  12.879 15.010  0.0000  0.0000  0.2863   14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 3  40 o 50.891  16.353 46.359  0.0000  0.0000  29.541   18.851  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 3  41 o 40.919  16.889 34.742  0.0000  0.0000  11.167   22.383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 3  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 3  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 3  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 3  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 4  1  o 240.835 3.0466 230.624 128.100 128.100 538.996  20.712  623.181  20.712  -1.32  1.68   0.08  0.33   -17.47777      6.093265 
1 1 1 -15 4  2  o 195.852 2.3261 188.100 265.500 265.500 383.940  12.885  383.463  12.885  -0.00  -0.04  2.25  -0.35  0.1218414      4.652191 
1 1 1 -15 4  3  o 487.272 4.1069 474.886 0.5000  0.5000  2364.30  56.601  2389.11  56.601  0.10   0.00   -0.05 -0.00  -2.546478      8.213718 
1 1 1 -15 4  4  o 346.759 3.0170 338.323 75.500  75.500  1191.86  29.589  1214.34  29.589  0.13   0.51   0.53  -0.30  -3.241180      6.033937 
1 1 1 -15 4  5  o 505.289 4.2445 493.036 340.200 340.200 2525.84  60.657  2586.36  60.657  0.79   -0.28  -0.47 0.39   -5.988068      8.488903 
1 1 1 -15 4  6  o 375.872 3.3624 366.427 242.100 242.100 1402.66  35.745  1425.04  35.745  -0.07  -0.14  0.04  -0.06  -2.977386      6.724724 
1 1 1 -15 4  7  o 186.818 2.1448 171.832 179.200 179.200 374.920  11.311  324.237  11.311  -1.79  0.02   -0.32 0.01   13.56476       4.289533 
1 1 1 -15 4  8  o 460.217 3.6902 448.017 203.400 203.400 2043.40  48.010  2198.08  48.010  -2.31  -1.00  -0.42 -0.44  -16.80441      7.380310 
1 1 1 -15 4  9  o 131.191 1.4791 68.840  58.100  58.100  172.713  5.4883  171.568  5.4883  0.02   0.03   0.06  -0.11  0.4365387      2.958124 
1 1 1 -15 4  10 o 720.341 5.4671 702.228 195.900 195.900 5197.10  111.388 5205.55  111.388 -0.04  -0.01  -0.21 -0.13  -0.5863037     10.93416 
1 1 1 -15 4  11 o 240.393 2.0360 233.699 78.000  78.000  593.878  13.840  562.524  13.840  0.38   1.81   1.31  -0.58  6.521561       4.072093 
1 1 1 -15 4  12 o 140.717 1.5348 120.055 316.800 316.800 197.291  6.1087  198.818  6.1087  0.02   -0.02  -0.00 0.04   -0.5426331     3.069641 
1 1 1 -15 4  13 o 84.088  1.5546 69.806  72.100  72.100  80.081   3.6748  61.946   3.6748  0.54   1.67   0.34  -0.25  10.78346       3.109285 
1 1 1 -15 4  14 o 341.977 2.6696 333.741 205.300 205.300 1191.48  25.819  1149.34  25.819  -1.07  -0.50  -0.34 -0.42  6.161285       5.339202 
1 1 1 -15 4  15 o 302.707 2.4706 294.448 285.900 285.900 997.433  21.094  839.801  21.094  2.94   -10.29 1.95  1.21   26.03717       4.941146 
1 1 1 -15 4  16 o 360.360 2.8110 351.506 30.200  30.200  1248.41  28.634  1352.12  28.634  2.64   1.54   -0.34 -0.61  -14.38901      5.622082 
1 1 1 -15 4  17 o 71.724  1.8117 68.984  274.500 274.500 52.449   3.6748  50.492   3.6748  0.07   -0.84  4.04  0.65   1.364029       3.623322 
1 1 1 -15 4  18 o 335.531 2.7359 327.284 339.900 339.900 1110.06  25.962  1144.19  25.962  1.09   -0.40  -0.60 0.50   -5.084869      5.471754 
1 1 1 -15 4  19 o 331.883 2.7407 323.546 337.900 337.900 1079.90  25.723  1125.81  25.723  0.55   -0.22  -0.08 0.08   -6.916718      5.481479 
1 1 1 -15 4  20 o 46.518  2.0001 32.885  111.900 111.900 23.480   2.6248  19.901   2.6248  -0.36  0.89   0.51  0.50   3.847229       4.000174 
1 1 1 -15 4  21 o 151.547 1.7148 146.842 268.500 268.500 225.687  7.3495  233.943  7.3495  -0.03  -1.29  2.33  -0.12  -2.723999      3.429632 
1 1 1 -15 4  22 o 263.327 2.3716 256.713 189.400 189.400 674.580  17.658  714.239  17.658  -2.04  -0.34  -0.94 -0.32  -7.530304      4.743102 
1 1 1 -15 4  23 f 227.230 2.2289 221.159 227.000 227.000 497.380  14.317  536.800  14.317  -1.39  -1.49  0.05  -0.69  -8.674042      4.457737 
1 1 1 -15 4  24 o 205.351 2.0549 200.936 352.300 352.300 435.387  11.931  409.043  11.931  2.35   -0.32  -1.65 0.45   6.414307       4.109830 
1 1 1 -15 4  25 o 60.540  2.4574 53.899  82.800  82.800  30.114   4.1520  43.954   4.1520  0.16   1.24   0.17  -0.04  -11.43047      4.914900 
1 1 1 -15 4  26 o 42.260  2.9548 17.303  9.0000  9.0000  21.476   3.4839  14.651   3.4839  0.24   0.04   -0.02 -0.00  8.074379       5.909701 
1 1 1 -15 4  27 o 156.176 2.5423 151.763 32.900  32.900  230.126  11.215  259.046  11.215  2.08   1.35   -0.43 -0.97  -9.259064      5.084518 
1 1 1 -15 4  28 o 119.827 2.0570 116.430 21.600  21.600  138.304  6.9677  149.329  6.9677  0.88   0.35   -0.39 -0.36  -4.600075      4.113966 
1 1 1 -15 4  29 o 347.037 3.2624 338.182 203.700 203.700 1212.38  32.023  1203.84  32.023  -0.13  -0.06  -0.18 -0.20  1.230774       6.524870 
1 1 1 -15 4  30 o 57.042  4.1368 48.171  241.500 241.500 36.986   6.6336  28.682   6.6336  -0.36  -0.67  0.15  -0.23  7.278835       8.273627 
1 1 1 -15 4  31 o 237.760 2.6827 231.786 39.300  39.300  574.598  18.040  558.658  18.040  0.28   0.23   -0.04 -0.18  3.352081       5.365472 
1 1 1 -15 4  32 o 221.703 2.8502 216.089 115.900 115.900 464.164  17.849  522.579  17.849  -0.06  0.13   0.00  0.00   -13.17400      5.700309 
1 1 1 -15 4  33 o 43.997  9.8944 26.004  0.0000  0.0000  20.474   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 4  34 o 92.312  2.9549 89.143  93.300  93.300  100.268  7.6359  71.968   7.6359  -0.12  2.00   0.32  0.04   15.32863       5.909890 
1 1 1 -15 4  35 o 202.820 2.8621 197.695 186.800 186.800 406.275  16.417  419.924  16.417  -0.20  -0.02  -0.06 -0.02  -3.364838      5.724198 
1 1 1 -15 4  36 o 151.020 2.8557 146.696 268.500 268.500 211.513  12.170  247.449  12.170  -0.02  -0.65  0.05  -0.00  -11.89784      5.711363 
1 1 1 -15 4  37 o 51.567  9.9812 45.142  0.0000  0.0000  28.348   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 4  38 o 172.714 3.3764 168.346 109.700 109.700 280.904  16.465  321.803  16.465  -0.32  0.91   0.11  0.09   -11.84027      6.752743 
1 1 1 -15 4  39 o 30.425  12.766 11.484  0.0000  0.0000  3.0066   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 4  40 o 74.635  10.583 68.609  0.0000  0.0000  58.796   15.797  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 4  41 f 38.523  15.432 32.129  0.0000  0.0000  11.740   18.040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 4  42 o 114.269 9.1256 111.008 0.0000  0.0000  137.636  20.855  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 4  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 4  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 4  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 5  1  o 443.728 4.9270 432.489 43.100  43.100  1897.08  61.803  2048.75  61.803  1.17   1.09   -0.02 -0.33  -17.09009      9.854092 
1 1 1 -15 5  2  o 356.806 3.6189 345.919 254.800 254.800 1235.19  36.509  1313.89  36.509  -0.21  -0.77  0.12  -0.07  -11.02798      7.237815 
1 1 1 -15 5  3  o 211.038 1.9749 199.150 192.300 192.300 440.541  11.788  450.468  11.788  -0.18  -0.04  -0.10 -0.04  -2.351852      3.949835 
1 1 1 -15 5  4  o 202.392 2.0816 194.121 99.800  99.800  445.552  11.883  375.445  11.883  -0.70  4.02   0.94  0.34   17.31955       4.163147 
1 1 1 -15 5  5  o 460.558 3.9530 448.928 171.400 171.400 2116.85  51.494  2130.21  51.494  -0.09  0.01   -0.11 0.04   -1.450745      7.906082 
1 1 1 -15 5  6  o 264.468 2.3422 254.038 307.100 307.100 679.209  17.515  720.538  17.515  0.56   -0.73  0.07  0.26   -7.813599      4.684435 
1 1 1 -15 5  7  o 379.810 3.3644 370.150 57.800  57.800  1395.12  36.127  1493.38  36.127  0.31   0.49   0.02  -0.04  -12.93591      6.728853 
1 1 1 -15 5  8  o 437.376 3.4586 426.292 192.500 192.500 1840.67  42.761  1990.52  42.761  -1.60  -0.36  -0.21 -0.10  -17.13098      6.917118 
1 1 1 -15 5  9  o 469.434 3.9467 457.534 301.400 301.400 2184.24  52.401  2229.14  52.401  0.15   -0.24  0.05  0.09   -4.783264      7.893457 
1 1 1 -15 5  10 o 276.383 2.5154 268.776 5.2000  5.2000  773.416  19.662  755.234  19.662  0.81   0.07   -1.20 -0.22  3.289429       5.030735 
1 1 1 -15 5  11 o 166.068 1.8811 155.590 92.800  92.800  288.492  8.8290  263.532  8.8290  -0.04  0.84   0.22  0.02   7.514923       3.762210 
1 1 1 -15 5  12 o 132.517 1.4352 122.890 272.200 272.200 199.296  5.3451  153.481  5.3451  0.18   -4.81  0.74  0.06   17.28655       2.870406 
1 1 1 -15 5  13 f 585.395 4.3959 570.562 60.400  60.400  3382.01  72.779  3486.24  72.779  0.26   0.47   0.05  -0.08  -8.902466      8.791868 
1 1 1 -15 5  14 o 220.231 1.8787 212.515 43.800  43.800  430.996  11.645  542.623  11.645  12.15  11.65  -0.20 -4.87  -25.34306      3.757437 
1 1 1 -15 5  15 o 431.047 3.2891 420.112 239.700 239.700 1912.02  40.088  1809.46  40.088  -0.69  -1.18  0.12  -0.21  11.89651       6.578110 
1 1 1 -15 5  16 o 319.296 2.5475 311.569 25.800  25.800  998.722  23.003  1042.34  23.003  1.29   0.62   -0.38 -0.48  -6.830627      5.095077 
1 1 1 -15 5  17 o 76.240  1.7263 50.540  91.500  91.500  58.557   3.7225  57.746   3.7225  -0.00  0.10   0.40  0.02   0.5320740      3.452574 
1 1 1 -15 5  18 o 103.358 1.7173 97.197  48.400  48.400  126.326  4.9633  89.053   4.9633  5.72   6.45   0.28  -2.37  18.03078       3.434587 
1 1 1 -15 5  19 o 186.801 1.8817 181.887 264.400 264.400 327.244  9.9266  371.771  9.9266  -0.31  -3.16  0.77  -0.15  -11.91821      3.763316 
1 1 1 -15 5  20 o 123.126 1.5366 117.050 217.800 217.800 119.358  5.2496  187.842  5.2496  -10.83 -8.41  -0.59 -2.32  -27.81062      3.073219 
1 1 1 -15 5  21 o 369.714 3.7925 360.340 134.500 134.500 1369.44  39.659  1372.97  39.659  -0.02  0.02   0.00  0.05   -0.4776001     7.585042 
1 1 1 -15 5  22 o 61.047  2.2674 43.673  307.100 307.100 38.561   3.9134  36.079   3.9134  0.06   -0.08  0.01  0.03   2.032566       4.534719 
1 1 1 -15 5  23 f 102.982 1.8255 98.378  308.100 308.100 117.019  5.2974  95.782   5.2974  1.98   -2.53  0.27  1.10   10.31112       3.651047 
1 1 1 -15 5  24 o 167.399 1.7943 159.892 37.400  37.400  275.988  8.4949  284.961  8.4949  0.41   0.31   -0.11 -0.41  -2.679871      3.588658 
1 1 1 -15 5  25 o 109.786 1.7529 104.286 310.200 310.200 125.037  5.4405  116.304  5.4405  0.44   -0.53  0.06  0.34   3.977493       3.505842 
1 1 1 -15 5  26 o 60.560  2.9928 55.065  20.100  20.100  28.300   5.0110  46.340   5.0110  1.95   0.71   -0.26 -0.22  -14.89412      5.985550 
1 1 1 -15 5  27 o 120.193 1.9523 117.420 180.800 180.800 150.044  6.6336  139.307  6.6336  -0.95  -0.01  -0.55 -0.01  4.466949       3.904670 
1 1 1 -15 5  28 o 89.391  2.2842 79.795  19.800  19.800  78.792   5.7746  81.274   5.7746  0.19   0.07   -0.22 -0.19  -1.388100      4.568312 
1 1 1 -15 5  29 o 47.849  4.7270 39.047  161.400 161.400 23.767   6.3950  22.335   6.3950  -0.15  0.05   -0.28 0.21   1.496090       9.453985 
1 1 1 -15 5  30 o 229.904 3.0095 224.086 241.600 241.600 519.429  19.567  540.905  19.567  -0.07  -0.12  0.01  -0.01  -4.670609      6.019045 
1 1 1 -15 5  31 o 40.115  8.9710 18.132  0.0000  0.0000  16.942   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 5  32 o 15.341  7.1351 3.1672  0.0000  0.0000  -4.7724  5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 5  33 f 122.122 2.6022 118.870 12.000  12.000  170.852  8.9244  129.666  8.9244  3.98   0.85   -0.91 -0.41  16.86260       5.204492 
1 1 1 -15 5  34 o 122.708 2.6401 117.451 174.000 174.000 150.713  9.1630  151.428  9.1630  -0.03  0.00   -0.14 0.03   -0.2916870     5.280206 
1 1 1 -15 5  35 o 57.020  6.4447 53.432  0.0000  0.0000  32.882   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 5  36 o 93.817  3.7980 89.401  263.900 263.900 104.038  9.9743  74.784   9.9743  -0.10  -0.94  0.09  -0.02  15.59138       7.596063 
1 1 1 -15 5  37 o 201.677 3.3146 196.494 35.000  35.000  395.919  18.899  424.410  18.899  0.90   0.63   -0.17 -0.48  -7.063583      6.629195 
1 1 1 -15 5  38 o 72.053  8.7099 66.542  0.0000  0.0000  53.594   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 5  39 o 41.801  13.010 37.537  0.0000  0.0000  19.090   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 5  40 o 53.926  13.153 48.982  0.0000  0.0000  32.834   14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 5  41 o 53.790  16.297 48.485  0.0000  0.0000  34.648   19.042  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 5  42 o 88.748  11.185 84.915  0.0000  0.0000  85.522   19.853  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 5  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 5  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 6  1  f 330.141 3.9672 321.530 173.700 173.700 1021.68  36.986  1163.27  36.986  -1.74  0.19   -0.19 0.04   -21.44498      7.934364 
1 1 1 -15 6  2  o 230.756 2.5592 220.477 293.300 293.300 533.603  16.703  531.933  16.703  0.02   -0.05  0.26  0.27   0.3619232      5.118454 
1 1 1 -15 6  3  o 343.705 3.0960 335.092 231.800 231.800 1120.37  30.066  1245.84  30.066  -1.56  -1.98  0.10  -0.43  -18.25208      6.192077 
1 1 1 -15 6  4  o 187.135 1.8666 171.352 266.100 266.100 355.831  9.8789  344.806  9.8789  -0.02  -0.29  0.17  -0.02  2.945526       3.733181 
1 1 1 -15 6  5  o 292.850 2.6856 283.107 91.900  91.900  881.034  22.239  835.553  22.239  -0.03  1.03   0.37  0.02   7.765228       5.371278 
1 1 1 -15 6  6  o 599.304 4.9766 584.133 255.600 255.600 3490.64  84.328  3709.78  84.328  -0.07  -0.25  0.01  -0.00  -18.28363      9.953224 
1 1 1 -15 6  7  o 235.177 2.5689 225.956 189.300 189.300 542.623  17.085  564.290  17.085  -0.18  -0.03  -0.03 -0.01  -4.606476      5.137745 
1 1 1 -15 6  8  o 246.280 2.5624 236.850 342.600 342.600 613.207  17.849  600.607  17.849  0.22   -0.07  -0.14 0.09   2.557922       5.124868 
1 1 1 -15 6  9  o 343.908 3.3916 335.229 145.000 145.000 1145.90  32.977  1222.69  32.977  -0.44  0.31   -0.02 0.06   -11.16400      6.783125 
1 1 1 -15 6  10 o 443.122 3.7826 431.747 81.100  81.100  1903.43  47.390  2030.37  47.390  0.26   1.66   0.29  -0.09  -14.32407      7.565172 
1 1 1 -15 6  11 o 448.115 3.5264 436.548 335.000 335.000 1933.16  44.670  2089.89  44.670  1.83   -0.85  -0.17 0.20   -17.48727      7.052732 
1 1 1 -15 6  12 o 648.144 4.7329 631.921 29.500  29.500  4174.90  86.762  4247.83  86.762  0.67   0.38   -0.29 -0.47  -5.625488      9.465790 
1 1 1 -15 6  13 o 106.652 1.4129 97.131  176.700 176.700 124.989  4.2474  103.084  4.2474  -2.70  0.16   -0.66 0.08   10.26953       2.825878 
1 1 1 -15 6  14 o 376.804 2.9019 367.301 329.100 329.100 1400.13  30.925  1442.84  30.925  0.49   -0.29  -0.08 0.14   -5.667786      5.803889 
1 1 1 -15 6  15 o 219.720 2.2654 214.291 298.100 298.100 483.493  14.079  482.777  14.079  0.02   -0.04  0.50  0.75   0.1629028      4.530798 
1 1 1 -15 6  16 o 278.764 2.3279 270.399 56.200  56.200  828.824  18.326  728.269  18.326  3.80   5.67   0.70  -1.71  18.03580       4.655848 
1 1 1 -15 6  17 o 239.346 2.0505 232.469 321.900 321.900 625.329  13.840  523.438  13.840  5.92   -4.65  -0.35 1.43   21.28523       4.100929 
1 1 1 -15 6  18 o 90.746  1.6365 86.449  62.400  62.400  84.042   4.1997  80.749   4.1997  0.42   0.81   1.47  -2.12  1.814392       3.272974 
1 1 1 -15 6  19 o 16.210  4.5012 3.4810  240.100 240.100 -1.4794  3.2452  3.1975   3.2452  -0.12  -0.20  0.02  -0.04  -5.899170      9.002358 
1 1 1 -15 6  20 o 255.322 2.3996 248.854 219.200 219.200 635.160  17.324  670.523  17.324  -0.08  -0.07  -0.00 -0.00  -6.925293      4.799107 
1 1 1 -15 6  21 o 192.620 1.9360 187.512 125.800 125.800 375.016  10.547  367.666  10.547  -0.20  0.28   0.12  0.36   1.907761       3.871952 
1 1 1 -15 6  22 o 41.859  2.7087 33.522  269.500 269.500 19.137   3.1975  16.035   3.1975  -0.01  -1.12  1.43  -0.03  3.705376       5.417330 
1 1 1 -15 6  23 o 87.854  1.8660 76.640  194.900 194.900 82.419   4.6292  72.254   4.6292  -0.67  -0.18  -0.15 -0.08  5.785301       3.731975 
1 1 1 -15 6  24 o 68.492  2.7312 60.196  258.800 258.800 57.508   5.2019  37.559   5.2019  -0.66  -3.33  0.79  -0.33  14.56278       5.462432 
1 1 1 -15 6  25 o 156.349 1.9322 152.398 8.1000  8.1000  238.620  8.5426  250.885  8.5426  0.86   0.12   -0.57 -0.17  -3.922333      3.864404 
1 1 1 -15 6  26 o 146.413 2.0115 142.709 331.000 331.000 195.526  8.3040  234.612  8.3040  2.44   -1.35  -0.29 0.46   -13.34787      4.022964 
1 1 1 -15 6  27 o 211.331 2.2613 206.018 326.700 326.700 427.035  13.506  467.982  13.506  1.60   -1.05  -0.21 0.48   -9.687943      4.522596 
1 1 1 -15 6  28 o 148.121 2.2023 143.941 280.100 280.100 205.118  9.2107  234.803  9.2107  0.32   -1.80  0.41  0.15   -10.02032      4.404624 
1 1 1 -15 6  29 o 240.933 2.4934 234.913 216.500 216.500 572.355  16.990  591.015  16.990  -0.59  -0.43  -0.15 -0.49  -3.872482      4.986764 
1 1 1 -15 6  30 o 112.880 3.0645 109.473 353.900 353.900 129.380  9.7834  126.230  9.7834  0.23   -0.02  -0.53 0.12   1.395187       6.128953 
1 1 1 -15 6  31 o 113.206 2.3931 107.757 180.700 180.700 103.275  7.5404  156.296  7.5404  -7.03  -0.09  -1.45 -0.04  -23.41808      4.786201 
1 1 1 -15 6  32 o 200.846 2.5523 195.613 334.900 334.900 439.157  14.460  371.150  14.460  2.39   -1.12  -0.26 0.31   16.93011       5.104578 
1 1 1 -15 6  33 o 111.068 2.7063 107.576 317.800 317.800 140.452  8.4472  108.143  8.4472  1.11   -1.01  -0.02 0.19   14.54472       5.412528 
1 1 1 -15 6  34 f 159.917 2.4958 155.729 160.400 160.400 276.943  11.263  236.998  11.263  -1.63  0.58   -0.25 0.20   12.48927       4.991515 
1 1 1 -15 6  35 o 116.224 3.1463 113.362 207.800 207.800 156.296  10.261  116.876  10.261  -2.52  -1.33  -0.32 -0.47  16.95862       6.292657 
1 1 1 -15 6  36 o 247.867 3.1929 241.768 338.900 338.900 610.152  22.383  627.619  22.383  0.63   -0.24  -0.56 0.50   -3.523468      6.385721 
1 1 1 -15 6  37 o 67.201  8.2734 63.190  0.0000  0.0000  46.436   11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 6  38 o 90.716  7.2336 87.770  0.0000  0.0000  84.233   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 6  39 o 102.165 7.5207 99.580  0.0000  0.0000  107.284  15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 6  40 o 84.854  9.7299 81.006  0.0000  0.0000  76.120   16.513  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 6  41 o 80.641  13.404 76.856  0.0000  0.0000  72.779   21.619  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 6  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 6  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 6  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 7  1  o 288.901 3.4003 281.318 77.700  77.700  810.116  27.775  861.276  27.775  0.18   0.84   0.21  -0.10  -8.854309      6.800647 
1 1 1 -15 7  2  o 362.731 3.3308 353.569 18.300  18.300  1334.46  34.170  1299.77  34.170  0.86   0.29   -0.72 -0.53  4.782532       6.661602 
1 1 1 -15 7  3  o 148.914 1.7790 133.086 229.100 229.100 220.199  7.4927  223.444  7.4927  -0.07  -0.08  0.02  -0.16  -1.089615      3.557907 
1 1 1 -15 7  4  o 110.757 1.3712 102.628 257.500 257.500 120.885  4.2952  124.512  4.2952  -0.08  -0.34  0.64  -0.30  -1.637390      2.742399 
1 1 1 -15 7  5  o 303.059 2.8064 295.304 300.900 300.900 902.844  24.053  935.583  24.053  0.17   -0.29  0.03  0.05   -5.401398      5.612783 
1 1 1 -15 7  6  o 280.608 2.8689 273.082 359.800 359.800 727.172  22.717  851.398  22.717  3.58   -0.01  -0.41 0.00   -22.13510      5.737764 
1 1 1 -15 7  7  o 362.086 3.5086 352.478 18.400  18.400  1206.37  35.841  1423.66  35.841  5.21   1.74   -0.53 -0.40  -30.00494      7.017285 
1 1 1 -15 7  8  o 441.321 4.8923 430.248 64.300  64.300  1884.48  61.039  2022.17  61.039  0.44   0.92   0.08  -0.11  -15.59912      9.784582 
1 1 1 -15 7  9  o 274.388 2.9161 267.504 357.400 357.400 727.506  22.621  780.146  22.621  1.70   -0.08  -0.50 0.05   -9.592163      5.832222 
1 1 1 -15 7  10 o 66.429  1.8093 54.657  332.200 332.200 48.344   3.3884  40.136   3.3884  0.94   -0.49  -0.18 0.26   6.178406       3.618518 
1 1 1 -15 7  11 o 406.837 3.4269 396.465 232.600 232.600 1608.11  39.420  1707.81  39.420  -0.62  -0.81  0.03  -0.13  -12.25253      6.853775 
1 1 1 -15 7  12 o 69.770  1.5746 57.203  90.100  90.100  45.481   3.1021  52.019   3.1021  -0.00  0.62   0.17  0.00   -4.685532      3.149215 
1 1 1 -15 7  13 o 170.960 1.5900 166.135 179.600 179.600 280.665  7.6836  304.336  7.6836  -2.70  0.02   -1.53 0.02   -6.923035      3.179965 
1 1 1 -15 7  14 f 140.303 1.4214 130.288 33.600  33.600  184.167  5.6314  210.081  5.6314  2.32   1.54   -0.34 -0.80  -9.235046      2.842771 
1 1 1 -15 7  15 o 244.782 2.2197 237.737 9.3000  9.3000  656.015  15.319  545.820  15.319  6.90   1.13   -1.14 -0.38  22.50877       4.439411 
1 1 1 -15 7  16 o 84.569  1.3972 74.158  297.200 297.200 69.200   3.3407  73.925   3.3407  0.21   -0.42  0.15  0.22   -2.793396      2.794401 
1 1 1 -15 7  17 o 342.819 2.7715 333.966 255.700 255.700 1150.91  26.869  1203.41  26.869  -0.35  -1.39  0.47  -0.26  -7.656586      5.543039 
1 1 1 -15 7  18 o 101.934 1.5133 95.215  235.900 235.900 92.728   4.3429  115.826  4.3429  -2.13  -3.15  0.41  -1.03  -11.33015      3.026634 
1 1 1 -15 7  19 o 315.368 2.7505 307.662 171.100 171.100 1018.00  24.530  974.669  24.530  -1.48  0.23   -0.68 0.22   6.870331       5.501055 
1 1 1 -15 7  20 o 198.172 2.0014 193.220 125.800 125.800 382.365  11.215  403.937  11.215  -0.26  0.36   0.03  0.08   -5.442566      4.002874 
1 1 1 -15 7  21 o 61.987  1.9350 57.606  42.500  42.500  36.318   3.3884  40.661   3.3884  1.18   1.08   -0.22 -2.50  -3.503082      3.869924 
1 1 1 -15 7  22 o 142.439 1.8018 137.386 51.600  51.600  175.816  7.2063  232.273  7.2063  3.54   4.46   0.22  -0.93  -19.81816      3.603509 
1 1 1 -15 7  23 o 181.978 1.9441 177.146 251.400 251.400 362.846  9.9743  301.569  9.9743  -1.24  -3.69  0.52  -0.39  16.83656       3.888160 
1 1 1 -15 7  24 o 33.301  3.5984 5.2693  152.300 152.300 13.888   3.2452  8.9721   3.2452  -0.57  0.30   -0.08 0.12   7.826031       7.196840 
1 1 1 -15 7  25 o 221.428 2.5559 215.925 216.100 216.100 463.448  15.988  519.858  15.988  -1.84  -1.34  -0.14 -0.45  -12.73772      5.111790 
1 1 1 -15 7  26 o 168.604 2.0127 164.398 64.900  64.900  296.033  9.5925  273.411  9.5925  0.75   1.59   0.55  -0.66  6.708389       4.025397 
1 1 1 -15 7  27 o 189.737 2.1816 184.632 221.800 221.800 339.461  11.692  382.174  11.692  -1.88  -1.68  -0.07 -0.65  -11.25587      4.363257 
1 1 1 -15 7  28 o 162.618 2.1844 158.240 10.400  10.400  287.013  10.022  243.584  10.022  3.02   0.55   -0.65 -0.25  13.35304       4.368895 
1 1 1 -15 7  29 o 79.482  2.6408 75.626  170.300 170.300 57.603   5.9178  69.295   5.9178  -0.45  0.08   -0.06 0.02   -7.355392      5.281676 
1 1 1 -15 7  30 o 148.032 2.0091 143.770 134.900 134.900 205.786  8.3994  233.562  8.3994  -0.85  0.85   0.00  0.24   -9.381577      4.018231 
1 1 1 -15 7  31 o 116.760 2.4181 108.820 293.200 293.200 146.751  7.9699  126.898  7.9699  0.07   -0.16  0.00  0.00   8.501724       4.836256 
1 1 1 -15 7  32 o 103.286 2.6853 99.117  13.800  13.800  98.837   7.8267  115.540  7.8267  1.06   0.26   -0.28 -0.15  -8.086021      5.370616 
1 1 1 -15 7  33 o 37.791  8.6989 24.392  0.0000  0.0000  15.129   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 7  34 o 88.207  3.4149 85.052  6.3000  6.3000  71.634   8.4949  85.331   8.4949  1.39   0.15   -0.70 -0.16  -7.764061      6.829739 
1 1 1 -15 7  35 o 112.621 3.1589 109.747 14.400  14.400  109.049  9.9743  147.849  9.9743  2.29   0.59   -0.34 -0.18  -17.22580      6.317773 
1 1 1 -15 7  36 o 44.967  9.2323 34.691  0.0000  0.0000  21.619   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 7  37 o 58.323  9.3284 50.800  0.0000  0.0000  35.316   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 7  38 o 51.562  12.474 44.069  0.0000  0.0000  29.684   12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 7  39 o 85.489  9.1553 82.113  0.0000  0.0000  76.645   15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 7  40 o 34.464  13.629 28.639  0.0000  0.0000  9.4016   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 7  41 o 41.981  14.925 37.913  0.0000  0.0000  19.233   15.797  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 7  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 7  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 8  1  o 277.678 3.2052 270.510 37.000  37.000  810.307  25.151  734.474  25.151  1.01   0.76   -0.04 -0.15  13.65491       6.410399 
1 1 1 -15 8  2  o 159.876 1.8272 149.628 157.100 157.100 267.255  8.2563  244.395  8.2563  -0.56  0.24   -0.05 0.06   7.149246       3.654360 
1 1 1 -15 8  3  o 241.817 2.2265 235.162 304.600 304.600 568.585  15.224  601.801  15.224  1.26   -1.83  0.46  1.21   -6.867996      4.453055 
1 1 1 -15 8  4  o 165.745 1.8426 161.916 359.200 359.200 273.173  8.6381  276.466  8.6381  0.50   -0.01  -2.72 0.08   -0.9933777     3.685256 
1 1 1 -15 8  5  o 301.514 3.0531 293.469 344.800 344.800 862.183  26.010  959.254  26.010  3.37   -0.91  -0.68 0.40   -16.09720      6.106260 
1 1 1 -15 8  6  o 506.572 4.8102 493.546 359.600 359.600 2414.22  68.818  2737.17  68.818  3.63   -0.03  -0.40 0.01   -31.87589      9.620366 
1 1 1 -15 8  7  o 177.262 2.4122 170.387 123.900 123.900 294.076  12.074  335.500  12.074  -1.57  2.34   0.29  0.72   -11.68456      4.824316 
1 1 1 -15 8  8  o 611.121 5.6408 595.687 155.100 155.100 3613.95  97.453  3890.23  97.453  -1.54  0.72   -0.14 0.17   -22.60394      11.28169 
1 1 1 -15 8  9  o 220.796 2.1256 216.903 159.300 159.300 469.557  13.267  506.448  13.267  -3.69  1.39   -2.01 1.77   -8.354019      4.251172 
1 1 1 -15 8  10 o 47.105  2.2976 41.281  149.000 149.000 20.521   3.0543  23.957   3.0543  -0.92  0.55   -0.52 0.98   -3.647320      4.595287 
1 1 1 -15 8  11 o 180.972 2.4617 175.246 237.500 237.500 321.613  12.599  334.069  12.599  -0.31  -0.49  0.16  -0.35  -3.441406      4.923496 
1 1 1 -15 8  12 o 176.710 1.7379 165.595 200.800 200.800 316.745  8.6858  308.107  8.6858  -0.17  -0.06  -0.04 -0.04  2.444138       3.475882 
1 1 1 -15 8  13 o 76.446  1.6674 59.072  135.900 135.900 66.861   3.5793  50.635   3.5793  -3.09  2.99   -0.06 1.68   10.61281       3.334794 
1 1 1 -15 8  14 o 118.591 1.3698 112.012 291.100 291.100 128.664  4.5815  153.242  4.5815  1.05   -2.71  0.55  0.50   -10.36250      2.739600 
1 1 1 -15 8  15 o 370.580 2.8875 361.130 192.600 192.600 1413.40  30.257  1338.33  30.257  -1.34  -0.30  -0.26 -0.12  10.12872       5.774998 
1 1 1 -15 8  16 o 189.971 1.7635 185.251 250.700 250.700 330.871  9.4494  392.721  9.4494  -1.77  -5.06  0.90  -0.72  -16.27893      3.526935 
1 1 1 -15 8  17 o 194.622 1.7990 189.279 249.600 249.600 410.379  9.8789  348.958  9.8789  -1.67  -4.51  0.76  -0.65  15.77953       3.598082 
1 1 1 -15 8  18 o 98.056  1.6017 89.630  268.700 268.700 91.678   4.4383  100.841  4.4383  -0.01  -0.32  0.05  -0.00  -4.672348      3.203333 
1 1 1 -15 8  19 o 60.167  2.4744 45.547  44.000  44.000  33.264   4.1997  39.372   4.1997  0.69   0.67   -0.02 -0.52  -5.076447      4.948886 
1 1 1 -15 8  20 o 93.372  1.8837 89.661  66.000  66.000  72.397   4.9156  103.513  4.9156  1.93   4.32   0.64  -0.71  -16.66252      3.767375 
1 1 1 -15 8  21 o 16.010  4.5115 4.2685  93.500  93.500  1.9567   3.1021  0.4772   3.1021  -0.00  0.05   0.02  0.00   1.989113       9.022906 
1 1 1 -15 8  22 o 183.437 1.9353 179.316 100.600 100.600 313.500  10.022  361.033  10.022  -0.72  3.85   1.03  0.40   -12.95627      3.870505 
1 1 1 -15 8  23 o 171.191 1.9858 166.176 215.200 215.200 253.797  9.5448  335.882  9.5448  -6.45  -4.54  -0.45 -1.25  -23.97484      3.971634 
1 1 1 -15 8  24 f 162.382 1.9877 158.106 183.900 183.900 247.497  9.1153  280.999  9.1153  -1.61  -0.11  -0.30 -0.04  -10.31590      3.975355 
1 1 1 -15 8  25 o 66.409  2.4201 58.754  220.000 220.000 30.162   4.3429  60.848   4.3429  -4.23  -3.56  -0.14 -0.80  -23.10437      4.840142 
1 1 1 -15 8  26 o 159.840 2.0627 154.670 274.700 274.700 237.284  9.3062  275.034  9.3062  0.22   -2.73  0.67  0.11   -11.80858      4.125345 
1 1 1 -15 8  27 f 143.867 2.1580 140.043 122.300 122.300 208.411  8.7812  206.168  8.7812  -0.03  0.04   0.02  0.05   0.7795563      4.316040 
1 1 1 -15 8  28 o 180.430 2.3423 175.998 329.500 329.500 303.477  11.931  349.627  11.931  1.32   -0.78  -0.11 0.20   -12.78867      4.684604 
1 1 1 -15 8  29 o 118.455 2.1115 112.909 221.500 221.500 149.854  7.0632  131.528  7.0632  -0.64  -0.57  -0.02 -0.18  7.735466       4.223053 
1 1 1 -15 8  30 o 84.000  2.4728 79.706  68.200  68.200  67.434   5.8701  74.115   5.8701  0.21   0.53   0.25  -0.24  -3.976982      4.945512 
1 1 1 -15 8  31 o 101.957 2.4714 98.520  60.400  60.400  96.355   7.1109  112.438  7.1109  0.48   0.85   0.13  -0.21  -7.887177      4.942735 
1 1 1 -15 8  32 o 89.635  2.6546 83.376  245.300 245.300 82.324   6.7291  78.983   6.7291  -0.08  -0.18  0.13  -0.15  1.863487       5.309245 
1 1 1 -15 8  33 o 135.368 2.6051 131.985 222.900 222.900 184.549  9.9743  183.404  9.9743  -0.03  -0.03  -0.02 -0.20  0.4230804      5.210201 
1 1 1 -15 8  34 o 17.664  8.1814 10.227  0.0000  0.0000  -5.5837  6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 8  35 o 104.268 5.3323 101.629 0.0000  0.0000  109.956  11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 8  36 o 32.192  11.240 27.308  0.0000  0.0000  10.022   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 8  37 o 63.383  7.2659 58.116  0.0000  0.0000  41.234   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 8  38 o 57.720  11.275 53.847  0.0000  0.0000  36.700   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 8  39 o 28.100  11.654 22.805  0.0000  0.0000  3.5793   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 8  40 o 42.319  14.193 37.333  0.0000  0.0000  20.140   14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 8  41 o 80.601  9.4736 76.617  0.0000  0.0000  69.391   15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 8  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 9  1  o 203.246 2.6587 195.987 176.000 176.000 472.182  15.176  358.742  15.176  -12.87 0.90   -3.09 0.43   27.90706       5.317408 
1 1 1 -15 9  2  o 117.518 1.6368 101.522 163.300 163.300 139.211  5.4405  137.111  5.4405  -0.07  0.02   -0.05 0.03   0.8934326      3.273655 
1 1 1 -15 9  3  o 50.312  2.0228 39.130  132.300 132.300 31.832   2.8157  19.567   2.8157  -1.79  1.97   0.05  0.55   12.18896       4.045603 
1 1 1 -15 9  4  o 176.762 1.9474 171.536 147.500 147.500 308.536  9.7357  316.745  9.7357  -0.22  0.14   -0.06 0.13   -2.321915      3.894850 
1 1 1 -15 9  5  o 48.664  2.3854 23.022  355.600 355.600 28.062   3.2452  19.710   3.2452  2.53   -0.20  -1.14 0.18   8.580971       4.770817 
1 1 1 -15 9  6  o 315.142 3.0804 307.324 133.800 133.800 956.295  27.441  1033.61  27.441  -2.36  2.47   0.06  1.32   -12.26636      6.160711 
1 1 1 -15 9  7  o 280.240 2.6144 273.918 333.000 333.000 815.700  20.712  757.190  20.712  2.69   -1.37  -0.71 0.97   10.43921       5.228870 
1 1 1 -15 9  8  o 450.598 4.0217 439.471 331.400 331.400 2046.98  51.256  2024.17  51.256  0.34   -0.19  -0.30 0.47   2.531311       8.043463 
1 1 1 -15 9  9  o 141.376 1.6590 132.904 122.000 122.000 201.300  6.6336  198.628  6.6336  -0.06  0.09   0.06  0.12   0.9451904      3.317941 
1 1 1 -15 9  10 o 172.468 1.7614 166.736 102.600 102.600 304.861  8.5903  290.449  8.5903  -0.25  1.10   0.70  0.33   4.178360       3.522745 
1 1 1 -15 9  11 o 171.611 1.7999 167.696 317.000 317.000 286.106  8.7335  303.382  8.7335  1.26   -1.17  -0.09 1.25   -5.033493      3.599709 
1 1 1 -15 9  12 o 170.975 1.8710 166.015 150.900 150.900 337.982  8.9721  250.361  8.9721  -11.59 6.46   -1.55 2.51   25.62396       3.742035 
1 1 1 -15 9  13 o 195.606 1.8636 189.879 248.900 248.900 392.197  10.308  373.727  10.308  -0.10  -0.27  0.03  -0.03  4.721024       3.727257 
1 1 1 -15 9  14 o 118.128 1.5343 114.011 184.700 184.700 154.149  5.1065  125.801  5.1065  -5.86  -0.48  -2.33 -0.39  11.99886       3.068551 
1 1 1 -15 9  15 o 154.154 2.0359 150.891 137.600 137.600 235.709  8.8767  240.004  8.8767  -0.32  0.29   -0.10 1.11   -1.393158      4.071872 
1 1 1 -15 9  16 o 240.921 1.9683 234.855 269.500 269.500 591.731  13.410  570.255  13.410  -0.00  -0.29  0.05  -0.00  4.457047       3.936505 
1 1 1 -15 9  17 o 185.530 1.7554 180.748 342.400 342.400 350.295  9.2107  338.698  9.2107  0.53   -0.17  -0.29 0.21   3.125366       3.510855 
1 1 1 -15 9  18 o 171.831 1.9345 167.823 178.100 178.100 293.073  9.4016  298.037  9.4016  -0.49  0.02   -1.36 0.09   -1.444260      3.868999 
1 1 1 -15 9  19 o 84.746  1.6327 78.381  178.200 178.200 72.445   3.9134  71.300   3.9134  -0.05  0.00   -0.07 0.00   0.6757660      3.265317 
1 1 1 -15 9  20 f 178.513 1.9285 174.394 160.400 160.400 312.306  9.7357  325.765  9.7357  -1.12  0.40   -0.93 0.76   -3.769516      3.857059 
1 1 1 -15 9  21 o 132.274 1.8505 124.201 198.300 198.300 181.304  6.9200  169.086  6.9200  -0.61  -0.20  -0.18 -0.14  4.618225       3.700971 
1 1 1 -15 9  22 o 212.259 2.1066 206.908 124.000 124.000 447.031  12.647  455.240  12.647  -0.06  0.09   0.02  0.04   -1.933609      4.213235 
1 1 1 -15 9  23 o 171.839 2.0138 167.531 99.000  99.000  305.816  9.7834  285.629  9.7834  -0.10  0.65   0.15  0.05   5.873901       4.027592 
1 1 1 -15 9  24 o 59.302  2.9099 51.679  304.100 304.100 25.676   4.7247  46.340   4.7247  1.67   -2.47  0.18  0.46   -17.42318      5.819703 
1 1 1 -15 9  25 o 238.113 2.3869 231.933 269.500 269.500 522.674  16.035  615.211  16.035  -0.03  -3.53  0.46  -0.01  -19.43130      4.773787 
1 1 1 -15 9  26 f 90.342  2.2860 85.199  304.100 304.100 68.102   5.7746  96.641   5.7746  1.40   -2.07  0.13  0.32   -15.79496      4.571959 
1 1 1 -15 9  27 o 188.965 2.4563 184.206 34.900  34.900  347.527  13.124  368.334  13.124  0.36   0.25   -0.04 -0.10  -5.505692      4.912601 
1 1 1 -15 9  28 o 177.115 2.2389 172.767 92.000  92.000  310.827  11.215  317.747  11.215  -0.01  0.28   0.32  0.02   -1.953522      4.477709 
1 1 1 -15 9  29 o 70.499  2.5371 67.412  76.000  76.000  37.034   4.9156  64.523   4.9156  1.00   4.02   0.67  -0.36  -19.49610      5.074270 
1 1 1 -15 9  30 o 117.724 2.2817 114.826 98.300  98.300  131.146  7.5881  146.942  7.5881  -0.16  1.10   0.41  0.12   -6.709213      4.563366 
1 1 1 -15 9  31 o 68.439  3.1325 63.717  320.800 320.800 48.774   6.0610  45.433   6.0610  0.13   -0.10  -0.02 0.09   2.440613       6.265082 
1 1 1 -15 9  32 o 118.044 2.7491 114.962 283.100 283.100 130.716  9.1630  149.567  9.1630  0.11   -0.47  0.06  0.03   -7.984718      5.498240 
1 1 1 -15 9  33 o 135.536 2.6978 131.738 228.800 228.800 167.893  10.308  202.207  10.308  -1.53  -1.75  0.08  -0.59  -12.65851      5.395643 
1 1 1 -15 9  34 o 25.979  9.9753 17.462  0.0000  0.0000  4.9633   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 9  35 o 60.223  6.6962 56.976  0.0000  0.0000  36.986   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 9  36 o 56.504  8.4883 51.852  0.0000  0.0000  33.073   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 9  37 f 23.130  10.233 16.990  0.0000  0.0000  -2.0044  9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 9  38 o 33.841  12.228 25.537  0.0000  0.0000  11.167   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 9  39 o 89.366  7.8769 85.830  0.0000  0.0000  83.231   14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 9  40 o 69.544  11.014 63.625  0.0000  0.0000  52.783   15.319  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 9  41 o 115.618 7.3680 112.101 0.0000  0.0000  139.402  17.038  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 9  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -15 10 1  o 150.450 1.7173 136.345 356.500 356.500 237.284  7.3018  215.904  7.3018  1.80   -0.11  -0.67 0.08   7.105453       3.434661 
1 1 1 -15 10 2  o 61.762  2.1138 58.488  344.800 344.800 60.276   3.3407  21.094   3.3407  14.11  -3.84  -2.19 1.29   31.71976       4.227584 
1 1 1 -15 10 3  o 411.719 4.0289 401.144 17.200  17.200  1793.42  46.865  1608.92  46.865  4.07   1.26   -0.71 -0.48  22.40619       8.057781 
1 1 1 -15 10 4  o 135.552 1.7553 130.079 164.700 164.700 180.874  6.7291  186.840  6.7291  -0.48  0.13   -0.46 0.27   -2.200439      3.510571 
1 1 1 -15 10 5  o 306.610 2.8011 298.837 158.100 158.100 937.969  24.292  944.937  24.292  -0.09  0.04   -0.08 0.08   -1.136261      5.602167 
1 1 1 -15 10 6  o 86.587  1.5429 78.749  320.500 320.500 69.343   3.7702  80.892   3.7702  1.14   -0.94  -0.09 0.47   -6.669174      3.085779 
1 1 1 -15 10 7  o 281.194 2.6226 273.976 257.200 257.200 806.871  20.855  776.853  20.855  -0.16  -0.72  0.25  -0.12  5.337677       5.245141 
1 1 1 -15 10 8  o 46.018  2.0094 38.436  145.000 145.000 29.828   2.4817  14.031   2.4817  -3.97  2.78   -0.31 0.86   17.16363       4.018794 
1 1 1 -15 10 9  o 153.488 1.6281 143.966 6.1000  6.1000  225.830  7.0632  245.827  7.0632  0.74   0.08   -0.13 -0.03  -6.513977      3.256140 
1 1 1 -15 10 10 o 185.596 1.9084 180.123 181.700 181.700 382.938  9.9743  308.536  9.9743  -5.29  -0.16  -0.78 -0.05  20.04404       3.816812 
1 1 1 -15 10 11 o 117.331 1.6002 111.678 135.300 135.300 149.138  5.2974  126.803  5.2974  -2.25  2.22   -0.01 1.11   9.517845       3.200390 
1 1 1 -15 10 12 f 251.686 2.4273 245.542 52.800  52.800  619.793  17.276  648.952  17.276  0.61   0.80   0.11  -0.39  -5.792847      4.854660 
1 1 1 -15 10 13 o 207.597 2.1539 202.509 290.400 290.400 430.948  12.647  431.903  12.647  0.01   -0.03  0.20  0.18   -0.2298889     4.307728 
1 1 1 -15 10 14 o 170.662 1.9530 166.755 343.100 343.100 316.745  9.4016  267.350  9.4016  4.17   -1.26  -0.91 0.61   14.47142       3.905920 
1 1 1 -15 10 15 o 125.398 1.5140 121.302 337.100 337.100 175.290  5.3451  140.357  5.3451  3.76   -1.59  -0.63 0.65   13.92929       3.028038 
1 1 1 -15 10 16 o 245.485 2.2360 238.428 6.1000  6.1000  667.851  15.463  542.289  15.463  10.71  1.14   -2.31 -0.50  25.57426       4.472095 
1 1 1 -15 10 17 o 150.080 1.5424 145.913 123.400 123.400 211.943  6.5382  239.241  6.5382  -1.44  2.19   0.35  0.82   -9.094528      3.084741 
1 1 1 -15 10 18 o 51.433  2.3641 43.956  208.000 208.000 25.246   3.4361  27.775   3.4361  -0.14  -0.07  -0.03 -0.05  -2.458927      4.728128 
1 1 1 -15 10 19 o 35.805  3.6360 16.677  10.600  10.600  8.4949   3.3884  18.612   3.3884  1.72   0.32   -0.29 -0.11  -14.57513      7.271935 
1 1 1 -15 10 20 o 199.730 2.0791 194.362 189.500 189.500 444.359  11.692  356.881  11.692  -6.69  -1.12  -1.15 -0.39  21.89914       4.158193 
1 1 1 -15 10 21 o 252.598 2.5014 246.376 311.500 311.500 602.660  17.849  676.871  17.849  2.27   -2.57  0.10  0.79   -14.68951      5.002813 
1 1 1 -15 10 22 o 279.174 2.5143 272.326 2.6000  2.6000  775.135  19.853  786.541  19.853  0.36   0.02   -0.46 -0.04  -2.042816      5.028628 
1 1 1 -15 10 23 o 78.339  2.6752 73.206  238.900 238.900 46.388   5.7746  78.745   5.7746  -2.04  -3.37  0.26  -0.50  -20.65181      5.350332 
1 1 1 -15 10 24 o 349.086 3.2095 340.264 274.700 274.700 1213.34  31.689  1231.90  31.689  0.01   -0.15  0.06  0.01   -2.659058      6.419005 
1 1 1 -15 10 25 o 49.147  3.0417 32.719  339.400 339.400 27.585   4.1997  21.094   4.1997  0.73   -0.27  -0.20 0.18   6.603111       6.083443 
1 1 1 -15 10 26 o 202.725 2.3559 197.594 301.600 301.600 401.980  13.506  421.738  13.506  0.07   -0.12  0.01  0.01   -4.873062      4.711898 
1 1 1 -15 10 27 o 99.387  2.7373 94.428  95.300  95.300  93.014   7.6836  105.327  7.6836  -0.10  1.09   0.55  0.10   -6.194359      5.474570 
1 1 1 -15 10 28 o 95.283  2.5894 90.337  90.900  90.900  85.331   6.9677  96.975   6.9677  -0.01  0.42   0.08  0.00   -6.110573      5.178811 
1 1 1 -15 10 29 o 36.983  7.8510 30.754  0.0000  0.0000  14.413   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 10 30 o 101.459 2.5032 97.279  151.400 151.400 93.635   7.1586  113.440  7.1586  -0.85  0.46   -0.09 0.14   -9.760376      5.006481 
1 1 1 -15 10 31 o 86.164  2.9345 83.044  87.900  87.900  92.394   7.0154  58.796   7.0154  0.07   1.93   0.19  -0.01  19.49638       5.869079 
1 1 1 -15 10 32 o 64.900  5.3680 62.114  0.0000  0.0000  42.570   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 10 33 o 48.505  5.8050 42.160  0.0000  0.0000  23.862   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 10 34 o 90.756  3.3749 87.863  289.800 289.800 68.055   8.5426  99.886   8.5426  0.50   -1.38  0.10  0.09   -17.53712      6.749802 
1 1 1 -15 10 35 o 158.246 3.2315 154.222 25.800  25.800  246.638  14.460  259.428  14.460  0.35   0.17   -0.10 -0.13  -4.041199      6.463061 
1 1 1 -15 10 36 o 25.553  10.393 10.884  0.0000  0.0000  3.4361   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 10 37 o 37.448  12.326 30.181  0.0000  0.0000  15.176   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 10 38 o 51.014  11.114 46.636  0.0000  0.0000  29.112   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 10 39 o 32.260  13.021 21.808  0.0000  0.0000  7.5881   12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 10 40 o 84.869  7.5914 81.207  0.0000  0.0000  75.309   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 11 1  o 170.236 2.1622 162.231 239.600 239.600 277.802  10.404  302.666  10.404  -0.59  -1.00  0.15  -0.27  -7.302872      4.324412 
1 1 1 -15 11 2  o 194.398 3.5909 189.590 13.700  13.700  405.034  19.710  353.779  19.710  1.19   0.29   -0.16 -0.08  13.18318       7.181749 
1 1 1 -15 11 3  o 147.456 1.9976 143.057 269.800 269.800 197.721  8.3040  238.477  8.3040  -0.01  -3.92  0.92  -0.01  -13.81985      3.995220 
1 1 1 -15 11 4  o 229.840 2.4352 223.488 190.700 190.700 569.873  15.797  489.554  15.797  -4.48  -0.84  -0.85 -0.33  17.47292       4.870414 
1 1 1 -15 11 5  o 87.847  1.4991 78.009  136.900 136.900 80.367   3.7225  74.115   3.7225  -0.16  0.15   -0.00 0.03   3.558365       2.998165 
1 1 1 -15 11 6  o 143.796 1.6980 138.741 38.200  38.200  183.976  6.8723  231.175  6.8723  6.29   4.94   -0.58 -2.40  -16.41187      3.395958 
1 1 1 -15 11 7  o 215.674 2.0978 210.034 48.300  48.300  447.891  12.790  483.684  12.790  0.97   1.09   0.04  -0.37  -8.297928      4.195654 
1 1 1 -15 11 8  o 97.693  1.5107 85.022  231.600 231.600 107.236  4.1520  84.424   4.1520  -0.70  -0.88  0.02  -0.10  11.67538       3.021377 
1 1 1 -15 11 9  o 246.800 2.4217 240.347 158.300 158.300 635.064  16.894  585.336  16.894  -1.36  0.54   -0.22 0.21   10.07468       4.843424 
1 1 1 -15 11 10 o 169.477 1.8520 164.951 61.200  61.200  292.740  8.8767  282.240  8.8767  0.53   0.97   0.80  -1.27  3.097565       3.704076 
1 1 1 -15 11 11 o 100.130 1.4544 94.632  249.200 249.200 90.723   4.1043  110.386  4.1043  -0.44  -1.17  0.13  -0.11  -9.818428      2.908874 
1 1 1 -15 11 12 o 97.015  1.7462 91.385  232.300 232.300 84.710   4.7724  104.182  4.7724  -1.86  -2.41  0.26  -1.01  -10.03532      3.492443 
1 1 1 -15 11 13 o 133.143 1.6809 128.402 324.900 324.900 211.131  6.2519  146.608  6.2519  8.26   -5.81  -0.65 1.83   24.23074       3.361847 
1 1 1 -15 11 14 o 47.537  1.9740 25.754  291.900 291.900 26.678   2.6248  18.899   2.6248  0.34   -0.84  0.11  0.10   8.182137       3.948095 
1 1 1 -15 11 15 o 122.008 1.7813 116.319 304.700 304.700 168.848  6.1087  130.382  6.1087  3.72   -5.37  0.69  1.85   15.76357       3.562584 
1 1 1 -15 11 16 o 241.049 2.3735 235.057 225.500 225.500 596.885  16.178  567.344  16.178  -0.55  -0.56  0.00  -0.23  6.127625       4.747039 
1 1 1 -15 11 17 o 187.947 1.9965 182.837 177.000 177.000 378.118  10.595  330.012  10.595  -2.58  0.13   -0.50 0.05   12.79770       3.992958 
1 1 1 -15 11 18 o 191.529 2.2994 186.864 149.400 149.400 370.387  12.456  364.421  12.456  -0.17  0.10   -0.11 0.20   1.557343       4.598753 
1 1 1 -15 11 19 o 210.016 2.2877 204.401 327.600 327.600 405.464  13.554  479.579  13.554  6.23   -3.95  -1.01 2.15   -17.64519      4.575497 
1 1 1 -15 11 20 o 220.129 2.6062 214.553 289.200 289.200 481.154  16.226  489.935  16.226  0.02   -0.05  0.01  0.01   -1.994553      5.212401 
1 1 1 -15 11 21 o 180.100 2.2989 175.254 119.900 119.900 346.095  11.692  304.384  11.692  -1.02  1.78   0.21  0.37   11.57993       4.597787 
1 1 1 -15 11 22 o 279.043 2.5034 272.010 136.100 136.100 777.234  19.758  783.152  19.758  -0.07  0.07   -0.00 0.12   -1.060394      5.006731 
1 1 1 -15 11 23 o 189.751 2.0873 184.656 14.400  14.400  394.201  11.167  328.485  11.167  3.34   0.86   -0.51 -0.28  17.31642       4.174572 
1 1 1 -15 11 24 o 196.796 2.1692 191.830 136.300 136.300 386.470  12.074  389.428  12.074  -0.03  0.03   -0.00 0.05   -0.7517700     4.338389 
1 1 1 -15 11 25 o 223.626 2.4899 217.873 171.400 171.400 457.292  15.701  547.347  15.701  -2.87  0.43   -0.33 0.10   -20.13522      4.979846 
1 1 1 -15 11 26 o 94.465  2.2169 88.166  287.700 287.700 93.921   5.9178  85.044   5.9178  0.07   -0.22  0.03  0.02   4.698410       4.433810 
1 1 1 -15 11 27 o 74.814  2.7749 71.033  254.100 254.100 57.746   5.8701  54.644   5.8701  -0.06  -0.23  0.20  -0.12  2.073189       5.549702 
1 1 1 -15 11 28 o 108.695 2.0215 104.694 106.700 106.700 110.529  6.2041  126.564  6.2041  -0.16  0.55   0.07  0.05   -7.376251      4.043014 
1 1 1 -15 11 29 o 79.797  3.1557 76.204  42.400  42.400  49.585   6.9677  80.367   6.9677  1.62   1.47   -0.02 -0.26  -19.28770      6.311424 
1 1 1 -15 11 30 o 104.933 2.5268 101.770 110.500 110.500 116.017  7.4927  105.327  7.4927  -0.10  0.26   0.04  0.03   5.093842       5.053536 
1 1 1 -15 11 31 o 53.318  5.5496 48.183  0.0000  0.0000  28.778   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 11 32 o 120.385 2.9014 117.196 297.100 297.100 144.413  9.8789  147.563  9.8789  0.11   -0.21  0.32  0.44   -1.308212      5.802841 
1 1 1 -15 11 33 o 38.241  8.4617 23.049  0.0000  0.0000  15.701   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 11 34 o 89.940  5.0144 86.499  0.0000  0.0000  81.942   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 11 35 o 41.154  11.540 32.028  0.0000  0.0000  18.899   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 11 36 o 87.283  6.2332 85.074  0.0000  0.0000  78.172   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 11 37 o 73.793  7.6961 70.972  0.0000  0.0000  56.648   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 11 38 o 45.084  12.928 36.350  0.0000  0.0000  23.767   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 11 39 o 47.705  13.876 42.108  0.0000  0.0000  27.107   14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 12 1  f 82.840  1.4872 76.157  288.300 288.300 66.909   3.4839  70.441   3.4839  0.11   -0.33  0.22  0.17   -2.131569      2.974494 
1 1 1 -15 12 2  o 91.821  1.5806 82.710  286.000 286.000 86.285   4.1043  82.467   4.1043  0.12   -0.43  0.43  0.27   2.079002       3.161273 
1 1 1 -15 12 3  o 64.625  1.4109 56.056  157.000 157.000 43.668   2.5771  39.945   2.5771  -0.37  0.16   -0.14 0.14   2.880054       2.821881 
1 1 1 -15 12 4  o 93.916  1.3507 89.875  50.700  50.700  81.322   3.5793  95.448   3.5793  1.27   1.55   0.14  -0.71  -7.520752      2.701408 
1 1 1 -15 12 5  o 75.125  1.4227 70.914  38.100  38.100  49.872   3.0066  63.473   3.0066  1.74   1.37   -0.15 -0.60  -9.052498      2.845415 
1 1 1 -15 12 6  o 176.777 2.0559 172.249 132.700 132.700 335.118  10.261  291.355  10.261  -1.74  1.88   0.04  0.54   12.37804       4.111822 
1 1 1 -15 12 7  o 96.963  1.3942 86.641  304.700 304.700 100.077  3.8179  88.242   3.8179  0.42   -0.60  0.05  0.14   6.103165       2.788394 
1 1 1 -15 12 8  o 30.090  2.7135 23.019  79.500  79.500  12.551   2.1476  6.3473   2.1476  0.53   2.85   1.09  -0.42  10.63250       5.426995 
1 1 1 -15 12 9  o 116.646 1.6337 110.331 15.400  15.400  157.251  5.3451  116.590  5.3451  4.71   1.30   -0.74 -0.44  17.42915       3.267449 
1 1 1 -15 12 10 o 204.186 2.1985 198.992 20.200  20.200  426.940  12.695  408.136  12.695  0.41   0.15   -0.09 -0.08  4.604431       4.397038 
1 1 1 -15 12 11 o 243.242 2.3932 237.002 21.600  21.600  596.408  16.465  588.915  16.465  0.15   0.06   -0.11 -0.10  1.540161       4.786406 
1 1 1 -15 12 12 o 141.635 1.8447 136.665 265.600 265.600 225.783  7.3495  177.295  7.3495  -0.51  -6.56  1.71  -0.27  17.11711       3.689373 
1 1 1 -15 12 13 o 81.748  1.6926 73.689  226.900 226.900 67.482   3.9134  66.289   3.9134  -0.05  -0.05  0.01  -0.11  0.7297440      3.385110 
1 1 1 -15 12 14 o 276.436 2.8384 269.667 86.900  86.900  757.047  22.192  774.944  22.192  0.03   0.63   0.62  -0.07  -3.237000      5.676800 
1 1 1 -15 12 15 o 178.605 2.0609 174.027 18.700  18.700  305.911  10.404  333.162  10.404  0.62   0.21   -0.07 -0.06  -7.628708      4.121768 
1 1 1 -15 12 16 f 210.681 2.2269 205.457 264.500 264.500 434.146  13.267  455.001  13.267  -0.07  -0.74  0.29  -0.06  -4.949524      4.453811 
1 1 1 -15 12 17 o 141.273 1.8329 137.472 325.400 325.400 182.258  7.3018  218.099  7.3018  1.86   -1.29  -0.13 0.35   -12.68494      3.665795 
1 1 1 -15 12 18 o 98.212  1.8702 94.993  288.500 288.500 83.040   5.1542  111.102  5.1542  1.35   -4.02  0.83  0.63   -14.28625      3.740492 
1 1 1 -15 12 19 o 135.855 2.0391 131.971 137.800 137.800 211.275  7.7790  160.114  7.7790  -2.73  2.47   -0.05 0.48   18.82905       4.078187 
1 1 1 -15 12 20 o 211.615 2.4719 206.237 161.800 161.800 453.856  14.794  443.548  14.794  -0.12  0.04   -0.04 0.03   2.435654       4.943792 
1 1 1 -15 12 21 o 75.003  2.4652 60.776  205.200 205.200 49.872   5.2019  63.282   5.2019  -0.68  -0.32  -0.07 -0.09  -8.939964      4.930446 
1 1 1 -15 12 22 o 169.959 2.0056 165.577 312.700 312.700 293.980  9.6403  284.626  9.6403  0.32   -0.35  0.03  0.43   2.751816       4.011188 
1 1 1 -15 12 23 o 260.623 2.5381 254.064 157.500 157.500 669.330  18.708  692.810  18.708  -0.97  0.40   -0.65 0.64   -4.504639      5.076261 
1 1 1 -15 12 24 o 91.850  2.0003 82.722  326.400 326.400 97.453   5.1542  72.493   5.1542  1.46   -0.97  -0.09 0.22   13.58723       4.000692 
1 1 1 -15 12 25 o 154.808 2.3721 150.704 109.000 109.000 219.579  10.356  262.005  10.356  -0.92  2.68   0.54  0.42   -13.70302      4.744229 
1 1 1 -15 12 26 o 33.924  6.5648 8.8143  0.0000  0.0000  12.026   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 12 27 o 67.683  3.2079 60.455  37.200  37.200  35.889   6.0132  57.555   6.0132  1.77   1.34   -0.11 -0.38  -16.00614      6.415735 
1 1 1 -15 12 28 o 72.652  2.9327 68.041  327.400 327.400 38.322   5.8223  70.250   5.8223  2.33   -1.49  -0.13 0.27   -21.97290      5.865331 
1 1 1 -15 12 29 o 59.590  3.7876 54.951  124.600 124.600 46.340   6.2041  26.773   6.2041  -1.02  1.47   0.10  0.27   16.41780       7.575167 
1 1 1 -15 12 30 o 62.295  3.1530 58.538  244.200 244.200 32.452   5.4883  46.436   5.4883  -0.39  -0.80  0.07  -0.09  -11.22332      6.306089 
1 1 1 -15 12 31 o 90.905  2.9685 88.274  261.700 261.700 69.104   7.5404  98.837   7.5404  -0.53  -3.66  0.82  -0.24  -16.35348      5.937068 
1 1 1 -15 12 32 o 111.125 2.5983 108.232 178.400 178.400 118.881  8.1608  129.857  8.1608  -0.56  0.02   -0.19 0.01   -4.938812      5.196696 
1 1 1 -15 12 33 o 81.160  5.1746 78.013  0.0000  0.0000  66.909   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 12 34 o 105.850 4.6890 103.169 0.0000  0.0000  113.583  9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 12 35 f 83.902  5.6312 75.612  0.0000  0.0000  71.920   9.4494  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 12 36 o 20.562  9.6316 7.4159  0.0000  0.0000  -8.3994  9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 12 37 o 95.391  6.7290 92.659  0.0000  0.0000  94.255   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 12 38 o 31.435  12.582 26.735  0.0000  0.0000  7.6359   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 13 1  o 298.803 3.1115 291.236 177.900 177.900 888.002  26.296  902.796  26.296  -0.02  0.00   -0.00 0.00   -2.475647      6.223016 
1 1 1 -15 13 2  o 111.084 2.5086 105.404 153.900 153.900 129.809  7.8745  117.592  7.8745  -0.15  0.07   -0.01 0.01   5.499168       5.017131 
1 1 1 -15 13 3  o 322.586 3.2575 314.286 257.000 257.000 984.739  29.684  1104.77  29.684  -0.52  -2.24  0.26  -0.13  -18.60376      6.514925 
1 1 1 -15 13 4  o 40.217  2.0332 33.215  165.500 165.500 22.764   2.1953  10.738   2.1953  -4.72  1.22   -1.15 0.64   14.95186       4.066460 
1 1 1 -15 13 5  o 151.806 1.8895 147.852 38.100  38.100  231.653  8.1131  229.744  8.1131  0.09   0.07   -0.08 -0.34  0.6287537      3.779065 
1 1 1 -15 13 6  o 86.831  1.4770 78.692  21.500  21.500  74.020   3.6270  76.883   3.6270  0.34   0.13   -0.38 -0.35  -1.648865      2.954070 
1 1 1 -15 13 7  o 61.335  1.9159 52.760  323.500 323.500 43.811   3.2930  31.975   3.2930  1.09   -0.81  -0.07 0.23   9.648273       3.831740 
1 1 1 -15 13 8  o 126.147 1.6232 122.232 146.800 146.800 145.463  5.7746  173.668  5.7746  -2.02  1.32   -0.21 0.47   -11.17940      3.246466 
1 1 1 -15 13 9  o 170.045 1.9552 165.796 53.800  53.800  282.574  9.4016  296.462  9.4016  0.27   0.37   0.05  -0.15  -4.083542      3.910375 
1 1 1 -15 13 10 o 144.274 1.8458 138.676 5.3000  5.3000  233.657  7.4927  184.501  7.4927  4.67   0.43   -0.87 -0.16  17.03561       3.691536 
1 1 1 -15 13 11 o 97.604  1.6339 92.844  207.000 207.000 107.188  4.4861  84.185   4.4861  -1.65  -0.84  -0.16 -0.22  11.78382       3.267812 
1 1 1 -15 13 12 o 58.431  1.7091 39.895  32.800  32.800  37.368   2.8157  31.116   2.8157  0.60   0.39   -0.08 -0.18  5.349823       3.418221 
1 1 1 -15 13 13 o 199.242 2.2615 194.206 261.700 261.700 405.941  12.742  389.285  12.742  -0.05  -0.33  0.08  -0.02  4.179764       4.522980 
1 1 1 -15 13 14 o 165.296 1.9730 161.116 326.700 326.700 256.756  9.2107  290.878  9.2107  1.11   -0.73  -0.08 0.19   -10.32169      3.945959 
1 1 1 -15 13 15 o 113.328 1.8021 106.725 124.300 124.300 132.196  5.7746  124.989  5.7746  -0.07  0.11   0.01  0.02   3.179428       3.604120 
1 1 1 -15 13 16 o 150.150 2.0255 146.445 139.900 139.900 257.471  8.5426  196.098  8.5426  -3.61  3.04   -0.11 0.65   20.43721       4.051056 
1 1 1 -15 13 17 o 131.583 1.9364 127.103 307.200 307.200 171.520  7.2063  175.195  7.2063  0.17   -0.23  0.16  0.58   -1.396362      3.872749 
1 1 1 -15 13 18 o 57.159  2.8981 49.241  100.600 100.600 35.077   4.6770  30.543   4.6770  -0.03  0.18   0.04  0.01   3.965927       5.796245 
1 1 1 -15 13 19 o 106.477 2.1715 103.337 114.400 114.400 116.351  6.5382  110.815  6.5382  -0.06  0.13   0.03  0.04   2.599640       4.342967 
1 1 1 -15 13 20 o 158.334 2.1946 154.187 312.600 312.600 302.618  9.6880  204.498  9.6880  5.18   -5.64  0.08  0.92   30.98543       4.389275 
1 1 1 -15 13 21 o 188.692 2.4931 183.776 326.500 326.500 388.808  13.267  326.528  13.267  3.07   -2.03  -0.32 0.75   16.50310       4.986100 
1 1 1 -15 13 22 o 68.841  3.3961 63.452  113.400 113.400 42.856   6.5859  52.687   6.5859  -0.51  1.19   0.49  0.52   -7.140511      6.792182 
1 1 1 -15 13 23 o 68.754  2.5116 65.491  157.200 157.200 32.739   4.6770  64.809   4.6770  -4.02  1.69   -0.41 0.41   -23.32264      5.023248 
1 1 1 -15 13 24 o 36.822  4.3584 21.396  181.800 181.800 22.955   4.1520  6.9200   4.1520  -1.59  -0.05  -0.15 -0.01  21.92715       8.716814 
1 1 1 -15 13 25 o 103.420 2.3073 99.339  302.900 302.900 97.978   6.7291  117.067  6.7291  0.60   -0.94  0.09  0.21   -9.229172      4.614602 
1 1 1 -15 13 26 o 45.218  5.4883 40.624  0.0000  0.0000  20.665   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 13 27 o 82.772  2.7258 78.990  327.400 327.400 60.944   6.3473  77.361   6.3473  1.61   -1.03  -0.28 0.60   -9.917000      5.451646 
1 1 1 -15 13 28 o 140.185 2.1425 136.665 76.600  76.600  198.246  8.4949  196.337  8.4949  0.03   0.11   0.31  -0.16  0.6808929      4.284941 
1 1 1 -15 13 29 o 22.793  8.1932 12.344  0.0000  0.0000  4.5815   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 13 30 o 184.935 2.3357 180.387 7.2000  7.2000  344.377  12.217  343.327  12.217  0.05   0.01   -0.41 -0.10  0.2838593      4.671370 
1 1 1 -15 13 31 o 118.259 2.5915 115.207 135.000 135.000 127.757  8.6381  154.721  8.6381  -0.85  0.85   0.00  0.16   -11.40044      5.182991 
1 1 1 -15 13 32 o 88.647  4.2531 85.735  0.0000  0.0000  79.461   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 13 33 o 57.765  6.8985 51.616  0.0000  0.0000  34.457   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 13 34 o 47.750  7.2461 40.346  0.0000  0.0000  23.623   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 13 35 o 75.646  6.7189 73.014  0.0000  0.0000  59.273   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 13 36 o 35.411  12.104 1.2525  0.0000  0.0000  13.554   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 14 1  o 95.758  1.4476 91.766  92.800  92.800  98.407   3.9134  85.331   3.9134  -0.09  1.90   0.80  0.08   6.827835       2.895273 
1 1 1 -15 14 2  o 108.026 2.4115 103.612 248.800 248.800 126.660  7.3495  107.522  7.3495  -0.46  -1.18  0.21  -0.19  8.857750       4.822922 
1 1 1 -15 14 3  o 204.020 2.5473 198.982 153.300 153.300 418.731  14.699  415.343  14.699  -0.10  0.05   -0.17 0.22   0.8304138      5.094525 
1 1 1 -15 14 4  o 177.781 2.0988 173.385 60.500  60.500  303.764  10.547  329.439  10.547  0.91   1.62   0.44  -0.72  -7.221100      4.197561 
1 1 1 -15 14 5  o 84.277  1.5682 71.223  245.200 245.200 78.792   3.7225  63.759   3.7225  -1.06  -2.29  0.56  -0.65  8.918846       3.136409 
1 1 1 -15 14 6  o 83.484  1.5378 75.996  31.600  31.600  73.638   3.6270  65.955   3.6270  0.25   0.15   -0.02 -0.04  4.601837       3.075597 
1 1 1 -15 14 7  f 283.409 2.7581 276.051 310.200 310.200 836.890  22.096  773.750  22.096  1.45   -1.71  0.11  0.64   11.13919       5.516228 
1 1 1 -15 14 8  o 224.146 2.6082 217.787 53.000  53.000  558.515  16.465  451.231  16.465  4.53   6.00   0.41  -1.44  23.93172       5.216377 
1 1 1 -15 14 9  o 106.042 1.5787 102.015 192.200 192.200 104.134  4.7247  121.267  4.7247  -2.19  -0.47  -0.76 -0.34  -8.078384      3.157369 
1 1 1 -15 14 10 o 279.996 2.8567 273.042 72.200  72.200  799.235  22.621  772.987  22.621  0.18   0.57   0.22  -0.16  4.687256       5.713404 
1 1 1 -15 14 11 o 355.114 3.4700 346.076 108.100 108.100 1308.93  34.839  1223.60  34.839  -0.34  1.05   0.14  0.10   12.01453       6.940067 
1 1 1 -15 14 12 o 197.843 2.1345 192.483 210.400 210.400 439.157  11.883  347.479  11.883  -4.84  -2.84  -0.43 -0.76  23.16934       4.269094 
1 1 1 -15 14 13 o 53.162  2.3815 47.786  161.900 161.900 29.303   3.5793  27.346   3.5793  -0.33  0.11   -0.45 0.33   1.840317       4.762996 
1 1 1 -15 14 14 f 31.753  4.1708 25.716  212.500 212.500 17.038   3.5793  4.9156   3.5793  -1.70  -1.08  -0.13 -0.29  18.90616       8.341584 
1 1 1 -15 14 15 f 103.745 1.7261 99.693  355.200 355.200 101.700  5.0588  113.965  5.0588  0.33   -0.03  -0.04 0.01   -5.911194      3.452167 
1 1 1 -15 14 16 o 127.445 1.9081 124.183 30.600  30.600  170.518  6.8723  154.960  6.8723  0.48   0.28   -0.06 -0.10  6.103821       3.816232 
1 1 1 -15 14 17 o 209.548 2.5553 204.167 332.000 332.000 464.164  15.129  417.013  15.129  1.17   -0.62  -0.13 0.19   11.25073       5.110556 
1 1 1 -15 14 18 f 54.647  4.3983 50.125  355.200 355.200 55.885   5.4405  12.647   5.4405  3.46   -0.29  -0.22 0.04   40.00313       8.796700 
1 1 1 -15 14 19 o 146.712 2.3002 141.150 140.900 140.900 214.377  9.5448  217.192  9.5448  -0.10  0.08   -0.06 0.28   -0.9596100     4.600379 
1 1 1 -15 14 20 o 78.380  2.7915 73.801  306.500 306.500 73.638   6.1087  50.778   6.1087  1.15   -1.55  0.09  0.30   14.58266       5.583053 
1 1 1 -15 14 21 o 22.052  8.7423 9.3541  0.0000  0.0000  2.7680   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 14 22 o 135.684 2.4498 131.344 189.400 189.400 185.742  9.4016  183.785  9.4016  -0.01  -0.00  -0.01 -0.00  0.7210388      4.899635 
1 1 1 -15 14 23 o 110.312 2.6802 106.913 304.300 304.300 106.186  8.3040  139.497  8.3040  1.02   -1.49  0.09  0.23   -15.09875      5.360481 
1 1 1 -15 14 24 o 147.921 2.5211 144.375 303.000 303.000 216.811  10.547  222.871  10.547  0.23   -0.35  0.28  0.64   -2.048706      5.042156 
1 1 1 -15 14 25 o 114.366 2.2702 111.029 170.500 170.500 147.945  7.3018  115.731  7.3018  -2.05  0.34   -0.32 0.11   14.08359       4.540329 
1 1 1 -15 14 26 o 142.003 2.3170 138.643 308.600 308.600 201.777  9.3062  203.400  9.3062  0.08   -0.10  0.14  0.62   -0.5713196     4.634062 
1 1 1 -15 14 27 o 65.883  3.0321 62.073  58.300  58.300  39.802   5.6314  47.963   5.6314  0.35   0.56   0.09  -0.18  -6.193413      6.064163 
1 1 1 -15 14 28 o 85.556  2.5602 82.927  132.700 132.700 64.475   6.1564  83.469   6.1564  -0.51  0.56   0.01  0.07   -11.10048      5.120432 
1 1 1 -15 14 29 f 80.797  2.7568 78.435  153.200 153.200 64.857   6.2996  66.861   6.2996  -0.15  0.08   -0.17 0.23   -1.240402      5.513635 
1 1 1 -15 14 30 o 31.991  8.6632 21.998  0.0000  0.0000  11.072   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 14 31 o 81.334  4.6942 77.997  0.0000  0.0000  67.148   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 14 32 o 69.314  5.1639 65.649  0.0000  0.0000  48.917   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 14 33 o 42.679  8.8512 37.058  0.0000  0.0000  19.949   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 14 34 o 62.600  6.8994 56.168  0.0000  0.0000  40.661   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 14 35 o 81.617  6.1982 77.581  0.0000  0.0000  68.818   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 15 1  o 40.465  2.3997 35.297  242.500 242.500 22.573   2.6248  11.215   2.6248  -1.38  -2.65  0.42  -0.60  14.03460       4.799496 
1 1 1 -15 15 2  o 50.362  2.3727 40.941  224.800 224.800 30.066   3.3407  21.142   3.3407  -0.71  -0.70  -0.00 -0.20  8.860275       4.745324 
1 1 1 -15 15 3  o 124.945 1.7287 121.146 156.400 156.400 153.767  6.1087  158.778  6.1087  -0.16  0.07   -0.07 0.07   -2.005287      3.457449 
1 1 1 -15 15 4  o 95.191  1.7950 87.557  132.700 132.700 98.455   4.8201  83.279   4.8201  -0.99  1.08   0.04  0.45   7.971497       3.589979 
1 1 1 -15 15 5  o 286.645 2.9458 279.746 202.700 202.700 784.775  23.862  864.283  23.862  -3.14  -1.31  -0.80 -0.81  -13.86880      5.891556 
1 1 1 -15 15 6  o 182.306 2.1938 177.736 254.400 254.400 326.242  11.311  339.652  11.311  -0.16  -0.59  0.36  -0.22  -3.678009      4.387691 
1 1 1 -15 15 7  o 280.947 2.9318 273.792 215.800 215.800 768.167  23.289  815.700  23.289  -1.17  -0.84  -0.17 -0.52  -8.459503      5.863620 
1 1 1 -15 15 8  o 143.970 1.8662 140.095 37.300  37.300  220.819  7.5881  194.667  7.5881  0.87   0.66   -0.05 -0.19  9.082703       3.732457 
1 1 1 -15 15 9  o 66.044  1.7716 56.930  349.200 349.200 38.800   3.2930  48.822   3.2930  1.87   -0.36  -0.79 0.31   -7.587440      3.543163 
1 1 1 -15 15 10 o 94.187  1.7406 88.086  235.000 235.000 94.875   4.6292  82.944   4.6292  -0.31  -0.45  0.03  -0.09  6.333687       3.481289 
1 1 1 -15 15 11 o 126.770 1.7779 122.791 193.400 193.400 199.582  6.2519  126.373  6.2519  -11.00 -2.62  -1.84 -0.93  28.87455       3.555854 
1 1 1 -15 15 12 o 233.870 2.4893 228.029 247.700 247.700 556.845  16.465  539.855  16.465  -0.21  -0.52  0.28  -0.28  3.632324       4.978591 
1 1 1 -15 15 13 o 107.372 1.9395 100.856 82.600  82.600  104.754  5.8701  126.707  5.8701  0.19   1.47   0.29  -0.08  -10.22289      3.878940 
1 1 1 -15 15 14 o 53.084  2.6396 32.291  124.400 124.400 27.203   3.9611  29.350   3.9611  -0.12  0.18   0.07  0.19   -2.022808      5.279255 
1 1 1 -15 15 15 o 122.163 2.0239 117.923 356.200 356.200 175.577  6.9200  125.562  6.9200  4.97   -0.33  -0.84 0.11   20.47049       4.047886 
1 1 1 -15 15 16 o 33.651  4.5736 18.596  29.300  29.300  13.840   4.2474  9.6403   4.2474  0.40   0.22   -0.07 -0.12  6.791664       9.147272 
1 1 1 -15 15 17 o 69.427  2.2435 64.852  49.400  49.400  53.021   4.3906  43.858   4.3906  0.68   0.79   0.06  -0.38  6.599068       4.487001 
1 1 1 -15 15 18 o 58.717  3.2869 55.579  71.000  71.000  45.099   5.2974  25.628   5.2974  0.48   1.41   0.13  -0.10  16.58076       6.573760 
1 1 1 -15 15 19 o 174.718 2.7124 170.250 135.200 135.200 334.975  13.363  279.568  13.363  -1.03  1.02   -0.00 0.15   15.85632       5.424815 
1 1 1 -15 15 20 o 77.395  3.3321 72.654  174.700 174.700 76.931   7.1109  45.767   7.1109  -0.91  0.08   -0.04 0.01   20.13293       6.664196 
1 1 1 -15 15 21 o 48.411  5.7177 43.769  0.0000  0.0000  23.719   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 15 22 o 35.951  6.6200 15.689  0.0000  0.0000  13.554   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 15 23 o 69.370  3.9214 65.731  0.0000  0.0000  48.440   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 15 24 o 70.770  3.3451 67.943  174.800 174.800 58.796   6.6336  42.999   6.6336  -1.49  0.14   -0.34 0.06   11.16051       6.690220 
1 1 1 -15 15 25 o 53.037  5.3989 44.825  0.0000  0.0000  28.539   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 15 26 o 97.206  4.1977 94.573  0.0000  0.0000  95.353   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 15 27 o 29.806  7.7096 23.647  0.0000  0.0000  9.5448   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 15 28 o 97.468  3.9416 94.452  0.0000  0.0000  95.925   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 15 29 o 44.008  5.4222 36.828  0.0000  0.0000  19.758   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 15 30 o 74.242  3.8890 71.513  0.0000  0.0000  55.694   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 15 31 f 91.278  4.5226 87.571  0.0000  0.0000  84.663   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 15 32 o 38.222  9.7153 33.232  0.0000  0.0000  16.274   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 15 33 o 58.237  8.0308 54.824  0.0000  0.0000  35.793   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 16 1  o 126.758 2.0814 123.669 244.000 244.000 148.565  7.4450  173.859  7.4450  -1.25  -2.56  0.73  -0.94  -9.977180      4.162759 
1 1 1 -15 16 2  o 311.009 4.8786 303.160 250.400 250.400 950.950  42.904  1003.07  42.904  -0.16  -0.45  0.09  -0.07  -8.378326      9.757266 
1 1 1 -15 16 3  o 32.724  3.5376 27.379  82.500  82.500  19.471   2.8634  4.6770   2.8634  0.70   5.35   1.25  -0.33  22.70782       7.075242 
1 1 1 -15 16 4  o 68.131  1.8355 63.534  269.700 269.700 43.572   3.5316  49.490   3.5316  -0.00  -0.53  0.21  -0.00  -4.342964      3.670907 
1 1 1 -15 16 5  o 114.228 1.7586 108.379 337.500 337.500 126.135  5.6792  135.250  5.6792  0.35   -0.14  -0.08 0.08   -3.989983      3.517197 
1 1 1 -15 16 6  o 284.743 3.0230 277.538 295.400 295.400 791.933  24.339  836.412  24.339  0.13   -0.26  0.02  0.02   -7.810333      6.045916 
1 1 1 -15 16 7  o 35.841  3.3113 29.268  249.000 249.000 23.003   2.8157  5.9178   2.8157  -1.66  -4.34  0.59  -0.53  24.14847       6.622647 
1 1 1 -15 16 8  o 116.669 1.6502 111.820 95.100  95.100  129.571  5.4405  143.172  5.4405  -0.01  0.12   0.01  0.00   -5.829056      3.300498 
1 1 1 -15 16 9  o 94.284  1.6915 91.571  258.900 258.900 100.077  4.4861  78.602   4.4861  -0.61  -3.13  0.96  -0.39  11.38892       3.382910 
1 1 1 -15 16 10 o 34.351  3.2023 20.231  269.100 269.100 12.933   3.1021  10.833   3.1021  -0.00  -0.27  0.16  -0.01  3.056515       6.404604 
1 1 1 -15 16 11 o 84.634  1.8963 77.378  274.700 274.700 75.977   4.5338  67.673   4.5338  0.02   -0.28  0.05  0.01   4.905800       3.792686 
1 1 1 -15 16 12 o 167.990 2.2399 163.790 89.700  89.700  280.856  10.642  285.104  10.642  0.00   0.14   0.18  -0.00  -1.264206      4.479742 
1 1 1 -15 16 13 o 82.670  2.0851 78.772  63.700  63.700  72.970   4.8679  64.189   4.8679  0.39   0.79   0.25  -0.32  5.311035       4.170124 
1 1 1 -15 16 14 o 14.443  5.8773 6.4166  0.0000  0.0000  0.8113   2.6725  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 16 15 o 72.449  2.3467 67.839  243.400 243.400 41.902   4.7247  64.666   4.7247  -1.50  -2.99  0.43  -0.57  -15.71054      4.693497 
1 1 1 -15 16 16 o 41.679  3.7247 21.101  263.300 263.300 17.324   4.3906  17.753   4.3906  -0.01  -0.07  0.43  -0.10  -0.5152740     7.449414 
1 1 1 -15 16 17 o 116.124 2.0779 113.174 257.800 257.800 134.248  6.8245  136.300  6.8245  -0.01  -0.03  0.01  -0.01  -0.8835983     4.155727 
1 1 1 -15 16 18 o 32.368  6.9115 5.6480  0.0000  0.0000  11.072   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 16 19 o 147.434 2.4273 143.854 54.100  54.100  211.131  10.118  225.878  10.118  0.47   0.66   0.13  -0.40  -5.001114      4.854539 
1 1 1 -15 16 20 o 136.053 2.9256 132.475 68.900  68.900  160.257  11.167  214.663  11.167  1.64   4.25   0.63  -0.57  -19.99421      5.851274 
1 1 1 -15 16 21 o 104.142 2.5246 100.178 220.800 220.800 122.365  7.3972  96.594   7.3972  -0.95  -0.82  -0.02 -0.14  12.37302       5.049273 
1 1 1 -15 16 22 o 54.791  4.3551 50.703  0.0000  0.0000  30.305   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 16 23 o 86.017  3.8283 83.437  0.0000  0.0000  74.545   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 16 24 f 56.599  4.6798 50.024  0.0000  0.0000  32.452   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 16 25 o 125.132 3.7186 121.963 0.0000  0.0000  157.919  9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 16 26 o 50.459  6.3369 46.288  0.0000  0.0000  26.153   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 16 27 o 94.826  3.9508 92.097  0.0000  0.0000  90.867   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 16 28 o 38.729  9.1844 29.055  0.0000  0.0000  16.513   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 16 29 o 85.492  3.7960 82.731  0.0000  0.0000  73.925   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 16 30 o 93.991  4.4175 90.319  0.0000  0.0000  89.721   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 17 1  o 150.102 2.1238 146.478 127.300 127.300 252.556  8.9721  200.680  8.9721  -2.16  2.84   0.17  0.61   17.28024       4.247689 
1 1 1 -15 17 2  f 39.541  3.3485 15.391  297.200 297.200 11.502   3.6270  20.617   3.6270  0.72   -1.41  0.24  0.33   -11.52652      6.697058 
1 1 1 -15 17 3  o 157.069 1.8803 153.100 41.500  41.500  241.341  8.3517  253.128  8.3517  0.22   0.20   -0.01 -0.09  -3.752441      3.760653 
1 1 1 -15 17 4  o 204.852 2.1931 199.691 14.700  14.700  399.594  12.695  442.545  12.695  1.57   0.41   -0.32 -0.18  -10.48355      4.386214 
1 1 1 -15 17 5  o 125.211 1.9070 121.192 121.300 121.300 124.703  6.6336  193.235  6.6336  -4.45  7.33   0.63  1.21   -27.36651      3.814086 
1 1 1 -15 17 6  o 136.111 1.8941 132.442 275.500 275.500 208.077  7.2541  164.505  7.2541  0.32   -3.39  0.62  0.12   16.00610       3.788150 
1 1 1 -15 17 7  f 153.630 2.0028 149.160 307.100 307.100 253.892  8.6858  219.913  8.6858  1.73   -2.29  0.26  0.93   11.05890       4.005546 
1 1 1 -15 17 8  o 148.679 1.9579 144.777 314.900 314.900 241.961  8.2085  202.111  8.2085  1.52   -1.53  0.00  0.37   13.40126       3.915851 
1 1 1 -15 17 9  o 38.919  3.1323 29.842  146.900 146.900 19.949   3.3407  11.167   3.3407  -0.89  0.58   -0.07 0.16   11.28134       6.264546 
1 1 1 -15 17 10 o 42.970  2.4830 36.256  262.100 262.100 16.751   3.0066  20.426   3.0066  -0.05  -0.35  0.11  -0.03  -4.275951      4.966047 
1 1 1 -15 17 11 o 102.257 2.1313 99.168  126.600 126.600 133.484  6.0132  79.747   6.0132  -4.86  6.54   0.41  1.37   26.27564       4.262694 
1 1 1 -15 17 12 o 124.377 1.8457 121.129 103.200 103.200 160.019  6.4905  150.235  6.4905  -0.14  0.58   0.28  0.14   3.932976       3.691342 
1 1 1 -15 17 13 o 213.800 2.5573 208.444 254.500 254.500 451.661  15.463  467.314  15.463  -0.15  -0.53  0.33  -0.20  -3.660782      5.114550 
1 1 1 -15 17 14 o 50.457  2.9610 44.312  34.400  34.400  29.016   4.1997  22.478   4.1997  0.09   0.06   -0.00 -0.00  6.478935       5.921988 
1 1 1 -15 17 15 o 27.951  5.3140 8.4232  0.0000  0.0000  8.1608   2.8634  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 17 16 o 140.990 2.2387 137.334 93.300  93.300  193.712  8.9244  205.691  8.9244  -0.03  0.51   0.19  0.02   -4.248093      4.477394 
1 1 1 -15 17 17 o 80.576  2.4592 77.307  261.600 261.600 71.920   5.5837  58.987   5.5837  -0.19  -1.28  0.35  -0.10  8.025520       4.918372 
1 1 1 -15 17 18 o 192.487 2.7994 187.655 75.100  75.100  353.635  15.224  393.724  15.224  0.26   0.98   0.13  -0.07  -10.41325      5.598722 
1 1 1 -15 17 19 o 83.498  2.7332 79.640  43.400  43.400  65.382   6.4428  75.261   6.4428  0.71   0.67   -0.02 -0.42  -5.915649      5.466364 
1 1 1 -15 17 20 f 129.415 2.5430 126.137 234.500 234.500 164.457  9.3062  173.000  9.3062  -0.02  -0.03  0.00  -0.00  -3.300468      5.086030 
1 1 1 -15 17 21 o 41.086  5.8078 32.374  0.0000  0.0000  17.228   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 17 22 o 86.295  3.5947 83.004  0.0000  0.0000  75.070   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 17 23 o 44.010  5.7473 39.716  0.0000  0.0000  19.805   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 17 24 o 61.736  4.7928 58.163  0.0000  0.0000  38.704   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 17 25 o 34.807  8.4390 20.669  0.0000  0.0000  13.220   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 17 26 o 25.544  11.007 17.736  0.0000  0.0000  0.9068   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 17 27 f 40.333  14.599 35.346  0.0000  0.0000  17.849   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 17 28 o 89.201  7.0890 86.219  0.0000  0.0000  82.944   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 18 1  o 56.893  2.2540 49.959  205.900 205.900 32.214   3.6270  32.786   3.6270  -0.04  -0.02  -0.08 -0.10  -0.5033073     4.508097 
1 1 1 -15 18 2  o 171.387 3.1020 167.121 107.600 107.600 288.397  15.033  303.716  15.033  -0.16  0.51   0.23  0.16   -4.469254      6.203919 
1 1 1 -15 18 3  o 111.963 2.0132 109.047 167.000 167.000 112.533  6.3473  139.736  6.3473  -1.82  0.42   -0.31 0.15   -12.14805      4.026398 
1 1 1 -15 18 4  o 143.496 1.8449 139.813 299.400 299.400 232.750  7.4450  181.781  7.4450  2.27   -4.03  0.48  0.80   17.75990       3.689819 
1 1 1 -15 18 5  o 92.689  1.7531 90.218  283.100 283.100 94.160   4.5815  78.458   4.5815  0.28   -1.19  0.25  0.12   8.469872       3.506125 
1 1 1 -15 18 6  o 93.857  1.8246 90.917  19.800  19.800  98.693   4.8201  78.554   4.8201  0.46   0.17   -0.02 -0.02  10.72884       3.649271 
1 1 1 -15 18 7  o 93.121  1.8201 89.129  4.2000  4.2000  77.743   4.7724  96.689   4.7724  1.48   0.11   -0.29 -0.04  -10.17309      3.640171 
1 1 1 -15 18 8  o 161.654 2.2449 157.423 283.400 283.400 233.132  10.213  293.503  10.213  1.25   -5.25  0.97  0.49   -18.67285      4.489758 
1 1 1 -15 18 9  o 112.403 1.8348 108.929 137.000 137.000 135.870  5.8223  117.879  5.8223  -1.65  1.54   -0.06 0.90   8.003342       3.669701 
1 1 1 -15 18 10 o 132.503 2.0769 129.086 107.400 107.400 183.308  7.7790  169.325  7.7790  -0.26  0.83   0.28  0.19   5.276550       4.153780 
1 1 1 -15 18 11 o 111.079 1.8945 107.899 96.100  96.100  139.593  5.9178  108.954  5.9178  -0.17  1.64   0.16  0.03   13.79147       3.788998 
1 1 1 -15 18 12 o 157.935 2.2649 153.835 295.900 295.900 279.520  10.070  223.444  10.070  1.28   -2.64  0.22  0.28   17.75281       4.529868 
1 1 1 -15 18 13 o 137.584 2.1965 134.096 338.200 338.200 197.864  8.5426  182.688  8.5426  0.89   -0.36  -0.28 0.27   5.515259       4.393075 
1 1 1 -15 18 14 o 112.281 2.0940 109.314 124.700 124.700 116.542  6.6336  137.111  6.6336  -0.99  1.43   0.16  0.42   -9.159630      4.188076 
1 1 1 -15 18 15 o 58.599  3.2441 53.346  317.600 317.600 39.181   5.3451  30.543   5.3451  0.66   -0.60  -0.02 0.27   7.370430       6.488215 
1 1 1 -15 18 16 o 120.284 2.1773 117.249 310.100 310.100 136.825  7.3972  154.435  7.3972  0.25   -0.30  0.01  0.04   -7.320267      4.354616 
1 1 1 -15 18 17 o 55.199  3.7609 49.281  0.0000  0.0000  30.734   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 18 18 o 44.046  5.0383 36.620  0.0000  0.0000  19.710   4.4383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 18 19 o 53.737  4.6626 49.144  0.0000  0.0000  29.303   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 18 20 o 57.172  7.0537 49.723  0.0000  0.0000  33.789   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 18 21 o 113.632 4.4729 110.755 0.0000  0.0000  130.907  10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 18 22 o 20.298  9.1944 15.006  0.0000  0.0000  -3.4361  8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 18 23 o 53.383  10.291 49.861  0.0000  0.0000  31.689   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 18 24 o 31.377  11.786 22.814  0.0000  0.0000  9.1630   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 18 25 o 72.492  8.2621 66.425  0.0000  0.0000  55.599   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 19 1  o 150.235 2.5100 146.409 331.300 331.300 244.681  10.642  210.177  10.642  0.56   -0.31  -0.02 0.04   11.48354       5.020058 
1 1 1 -15 19 2  o 55.687  2.6592 51.070  201.200 201.200 26.678   4.1520  36.127   4.1520  -0.71  -0.28  -0.09 -0.08  -8.484398      5.318322 
1 1 1 -15 19 3  o 38.995  3.2115 36.000  228.300 228.300 16.751   3.5316  14.031   3.5316  -0.16  -0.17  0.01  -0.08  3.487934       6.423083 
1 1 1 -15 19 4  o 45.679  2.7267 41.827  162.800 162.800 28.253   3.3884  14.842   3.3884  -2.32  0.72   -0.35 0.24   14.67908       5.453311 
1 1 1 -15 19 5  o 54.833  2.3165 51.229  38.800  38.800  24.148   3.5316  36.986   3.5316  0.70   0.56   -0.02 -0.08  -11.70634      4.632900 
1 1 1 -15 19 6  o 62.045  2.1254 58.626  158.100 158.100 41.520   3.7225  35.936   3.7225  -0.71  0.29   -0.26 0.25   4.499748       4.250784 
1 1 1 -15 19 7  o 86.757  1.9838 82.895  109.200 109.200 76.263   4.8679  74.927   4.8679  -0.01  0.03   0.01  0.01   0.7701263      3.967625 
1 1 1 -15 19 8  o 23.690  5.1789 13.762  0.0000  0.0000  5.9178   2.3862  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 19 9  o 27.589  3.9786 13.850  0.0000  0.0000  7.6836   2.1953  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 19 10 o 83.340  2.2401 81.143  351.200 351.200 84.424   5.2019  56.696   5.2019  2.34   -0.36  -0.25 0.08   16.63535       4.480200 
1 1 1 -15 19 11 o 130.244 2.2803 126.954 217.100 217.100 168.036  8.3994  173.429  8.3994  -0.11  -0.08  -0.02 -0.05  -2.070267      4.560561 
1 1 1 -15 19 12 o 40.284  3.7318 35.872  0.0000  0.0000  16.369   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 19 13 f 67.314  2.7332 64.527  351.300 351.300 47.199   5.2019  44.336   5.2019  0.23   -0.04  -0.18 0.06   2.126923       5.466449 
1 1 1 -15 19 14 o 79.551  3.6295 73.598  0.0000  0.0000  63.855   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 19 15 o 116.019 2.8660 113.084 98.800  98.800  132.148  9.4016  140.118  9.4016  -0.02  0.12   0.02  0.01   -3.434746      5.731943 
1 1 1 -15 19 16 o 64.440  4.4806 61.678  0.0000  0.0000  42.093   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 19 17 o 95.804  4.3837 92.915  0.0000  0.0000  93.062   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 19 18 o 25.992  9.6511 19.997  0.0000  0.0000  6.0132   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 19 19 o 35.839  10.854 28.355  0.0000  0.0000  14.317   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 19 20 o 69.600  6.9598 65.172  0.0000  0.0000  50.301   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 19 21 o 58.330  8.7135 54.870  0.0000  0.0000  36.175   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 20 1  o 62.066  2.8349 57.053  290.600 290.600 35.745   4.9633  42.284   4.9633  0.06   -0.15  0.01  0.01   -5.267094      5.669859 
1 1 1 -15 20 2  o 74.657  2.7016 64.822  216.900 216.900 62.566   5.6792  50.349   5.6792  -0.85  -0.64  -0.07 -0.25  8.182343       5.403269 
1 1 1 -15 20 3  o 52.166  3.1105 49.391  0.0000  0.0000  27.394   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 20 4  o 48.771  2.6222 45.969  258.100 258.100 28.157   3.5793  20.187   3.5793  -0.24  -1.16  0.28  -0.13  8.170826       5.244481 
1 1 1 -15 20 5  o 40.292  3.4942 31.864  0.0000  0.0000  16.369   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 20 6  o 31.040  4.7662 20.218  0.0000  0.0000  9.7834   2.9589  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 20 7  o 62.907  4.7794 60.460  0.0000  0.0000  40.184   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 20 8  o 82.470  4.0508 80.381  0.0000  0.0000  68.770   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 20 9  o 38.529  8.9043 31.944  0.0000  0.0000  16.226   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 20 10 o 28.553  9.4264 13.341  0.0000  0.0000  8.4472   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 20 11 o 39.455  8.7009 34.941  0.0000  0.0000  17.038   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 20 12 o 36.956  8.8256 30.813  0.0000  0.0000  15.033   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 20 13 o 18.245  8.6260 8.9017  0.0000  0.0000  -8.7812  8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 20 14 o 49.749  9.3610 45.222  0.0000  0.0000  27.155   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 20 15 o 93.922  5.4369 91.544  0.0000  0.0000  90.294   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 20 16 o 29.544  9.4098 26.185  0.0000  0.0000  9.3539   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 20 17 o 117.909 4.3714 114.820 0.0000  0.0000  141.359  10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 21 1  o 93.291  7.1363 89.978  0.0000  0.0000  90.533   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 21 2  o 62.307  6.0510 55.880  0.0000  0.0000  39.945   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 21 3  o 26.980  10.663 15.001  0.0000  0.0000  5.3451   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 21 4  o 36.322  10.588 30.817  0.0000  0.0000  14.747   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 21 5  o 24.393  9.9936 9.8825  0.0000  0.0000  3.1021   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 21 6  o 51.297  7.4427 45.845  0.0000  0.0000  27.489   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 21 7  o 115.301 6.2914 112.176 0.0000  0.0000  137.255  14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 21 8  o 106.076 6.2537 103.151 0.0000  0.0000  116.208  13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -15 21 9  o 47.642  12.055 35.295  0.0000  0.0000  26.439   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 0  1  o 274.378 5.5187 274.378 0.0000  0.0000  754.041  30.257  754.041  30.257  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  2  o 362.921 6.7182 362.890 0.0000  0.0000  1319.24  48.726  1319.24  48.726  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  3  o 511.975 9.1790 511.975 0.0000  0.0000  2626.59  93.921  2626.59  93.921  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  4  o 414.490 7.8011 414.490 0.0000  0.0000  1721.22  64.618  1721.22  64.618  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  5  o 354.052 5.4283 354.009 0.0000  0.0000  1254.91  38.418  1254.91  38.418  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  6  o 766.136 11.090 766.136 0.0000  0.0000  5883.09  169.850 5883.09  169.850 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  7  f 1007.40 17.621 1007.40 0.0000  0.0000  10201.12 354.781 10201.12 354.781 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  8  o 188.309 3.8304 188.182 0.0000  0.0000  355.115  14.413  355.115  14.413  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  9  o 126.065 2.7095 96.333  0.0000  0.0000  159.160  6.8245  159.160  6.8245  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  10 o 195.773 3.3052 195.544 0.0000  0.0000  383.654  12.933  383.654  12.933  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  11 o 484.923 7.0154 484.923 0.0000  0.0000  2354.56  68.007  2354.56  68.007  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  12 o 62.901  3.0501 49.657  0.0000  0.0000  39.850   3.8179  39.850   3.8179  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  13 f 305.739 5.0762 305.737 0.0000  0.0000  935.917  31.021  935.917  31.021  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  14 o 282.715 4.8987 280.581 0.0000  0.0000  800.333  27.680  800.333  27.680  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  15 o 99.520  3.6069 72.486  0.0000  0.0000  99.457   7.1586  99.457   7.1586  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  16 o 610.875 8.8713 610.875 0.0000  0.0000  3740.33  108.334 3740.33  108.334 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  17 o 740.434 10.675 740.434 0.0000  0.0000  5499.58  158.014 5499.58  158.014 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  18 o 144.258 3.1793 29.462  0.0000  0.0000  208.459  9.1630  208.459  9.1630  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  19 o 64.356  3.5451 29.425  0.0000  0.0000  41.806   4.5338  41.806   4.5338  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  20 o 285.668 4.4462 285.668 0.0000  0.0000  817.132  25.389  817.132  25.389  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  21 o 149.593 3.3535 149.593 0.0000  0.0000  224.208  10.022  224.208  10.022  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  22 o 250.806 4.4367 250.806 0.0000  0.0000  630.101  22.239  630.101  22.239  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  23 o 25.687  9.1807 3.8821  0.0000  0.0000  8.7335   4.2952  8.7335   4.2952  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  24 f 132.134 3.6178 132.134 0.0000  0.0000  175.100  9.5448  175.100  9.5448  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  25 o 270.784 5.0710 270.784 0.0000  0.0000  735.046  27.441  735.046  27.441  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  26 o 10.412  7.1437 2.3895  0.0000  0.0000  -2.5294  4.5338  -2.5294  4.5338  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  27 o 78.687  4.7050 77.118  0.0000  0.0000  62.662   7.3495  62.662   7.3495  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  28 o 147.866 4.6903 147.865 0.0000  0.0000  219.626  13.840  219.626  13.840  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  29 o 110.042 4.1109 109.993 0.0000  0.0000  121.744  9.0199  121.744  9.0199  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  30 o 45.090  8.6162 12.505  0.0000  0.0000  22.430   6.9677  22.430   6.9677  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  31 o 119.574 4.8667 111.383 0.0000  0.0000  143.936  11.597  143.936  11.597  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  32 o 74.417  7.6822 70.775  0.0000  0.0000  57.364   11.215  57.364   11.215  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  33 o 83.058  8.0392 63.039  0.0000  0.0000  71.252   13.124  71.252   13.124  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  34 o 205.080 6.0153 205.080 0.0000  0.0000  423.026  24.626  423.026  24.626  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  35 o 81.347  9.2084 80.103  0.0000  0.0000  69.200   14.651  69.200   14.651  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  36 o 206.405 6.3951 206.405 0.0000  0.0000  429.183  26.344  429.183  26.344  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  37 o 167.714 4.8607 167.714 0.0000  0.0000  282.861  16.274  282.861  16.274  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  38 o 96.953  6.8874 73.290  0.0000  0.0000  96.069   13.220  96.069   13.220  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  39 o 70.550  11.248 47.552  0.0000  0.0000  53.642   14.890  53.642   14.890  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  40 o 16.296  12.059 3.3849  0.0000  0.0000  -62.9481 25.485  -62.9481 25.485  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  41 o 74.314  22.297 74.314  0.0000  0.0000  73.161   28.825  73.161   28.825  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -14 0  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 0  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 1  1  o 643.911 6.4331 627.607 308.600 308.600 4157.29  117.163 4153.04  117.163 0.01   -0.02  0.05  0.23   0.3297729      12.86614 
1 1 1 -14 1  2  o 963.713 9.3180 939.298 88.700  88.700  9542.52  253.940 9119.07  253.940 0.01   0.35   0.02  -0.00  21.97003       18.63601 
1 1 1 -14 1  3  o 156.671 2.3440 151.003 356.800 356.800 267.923  10.356  224.112  10.356  5.90   -0.33  -3.05 0.34   13.98175       4.688035 
1 1 1 -14 1  4  o 189.138 1.9894 180.899 318.200 318.200 355.592  10.642  360.030  10.642  0.34   -0.30  -0.26 2.33   -1.173325      3.978821 
1 1 1 -14 1  5  o 161.383 1.5796 136.465 203.800 203.800 250.695  7.2063  270.452  7.2063  -1.22  -0.54  -0.51 -0.56  -6.121399      3.159191 
1 1 1 -14 1  6  o 137.474 1.9668 131.924 143.900 143.900 201.348  7.6359  177.104  7.6359  -2.84  2.07   -0.85 2.63   8.817581       3.933608 
1 1 1 -14 1  7  o 648.748 4.6613 632.365 317.300 317.300 4137.34  85.522  4290.92  85.522  0.72   -0.66  -0.02 0.24   -11.83636      9.322642 
1 1 1 -14 1  8  o 255.931 2.0511 245.313 231.200 231.200 634.778  14.842  675.868  14.842  -0.68  -0.84  0.07  -0.32  -8.027618      4.102227 
1 1 1 -14 1  9  o 289.593 2.2203 281.540 167.500 167.500 858.795  18.183  819.184  18.183  -0.86  0.19   -0.28 0.13   6.839081       4.440684 
1 1 1 -14 1  10 o 381.014 2.8697 370.151 339.500 339.500 1587.92  30.830  1322.86  30.830  9.66   -3.62  -1.45 1.26   34.78345       5.739468 
1 1 1 -14 1  11 o 259.542 2.0065 244.656 241.900 241.900 724.833  14.699  624.565  14.699  -1.50  -2.81  0.27  -0.40  19.31644       4.012996 
1 1 1 -14 1  12 o 554.889 4.2380 539.968 285.000 285.000 3261.89  66.432  2907.69  66.432  1.51   -5.63  0.91  0.53   31.91705       8.476070 
1 1 1 -14 1  13 o 481.416 3.6978 468.843 75.000  75.000  2291.28  50.349  2348.22  50.349  0.21   0.79   0.45  -0.26  -5.913239      7.395696 
1 1 1 -14 1  14 o 302.412 2.7856 293.590 60.700  60.700  841.614  23.767  991.516  23.767  2.60   4.64   0.51  -0.84  -24.78430      5.571182 
1 1 1 -14 1  15 o 572.404 4.5779 557.892 343.400 343.400 3285.14  74.115  3278.60  74.115  0.01   -0.00  -0.01 0.01   0.5711060      9.155706 
1 1 1 -14 1  16 o 262.737 2.2868 255.216 254.100 254.100 673.053  16.990  708.416  16.990  -0.17  -0.59  0.13  -0.08  -6.729828      4.573591 
1 1 1 -14 1  17 o 167.827 1.6697 147.126 81.000  81.000  291.403  7.9222  272.218  7.9222  0.23   1.47   1.05  -0.34  5.715714       3.339314 
1 1 1 -14 1  18 o 272.220 2.1936 262.656 73.800  73.800  803.817  16.847  681.500  16.847  2.72   9.39   1.97  -1.25  22.46652       4.387187 
1 1 1 -14 1  19 o 319.661 2.5745 309.826 115.800 115.800 1088.73  23.242  958.490  23.242  -2.87  5.94   0.92  1.16   20.37143       5.149009 
1 1 1 -14 1  20 f 349.807 2.7791 340.424 301.300 301.300 1136.74  27.441  1316.14  27.441  2.90   -4.76  0.33  0.64   -25.64194      5.558238 
1 1 1 -14 1  21 o 214.945 1.8761 209.464 203.900 203.900 464.260  11.406  460.251  11.406  -0.06  -0.03  -0.04 -0.04  0.9325104      3.752280 
1 1 1 -14 1  22 o 124.761 1.5299 118.607 229.700 229.700 164.123  5.3928  147.515  5.3928  -1.22  -1.43  0.13  -0.78  6.655930       3.059755 
1 1 1 -14 1  23 o 48.765  2.4768 44.234  135.400 135.400 20.426   3.3884  27.441   3.3884  -2.16  2.13   -0.03 2.43   -7.193146      4.953607 
1 1 1 -14 1  24 o 135.606 1.8461 131.105 107.400 107.400 156.296  7.0154  213.995  7.0154  -2.70  8.61   1.61  1.12   -21.27430      3.692103 
1 1 1 -14 1  25 o 83.999  2.0400 77.284  129.400 129.400 57.030   4.7724  85.665   4.7724  -4.33  5.28   0.37  1.83   -17.04449      4.080047 
1 1 1 -14 1  26 o 176.040 2.0235 171.409 118.000 118.000 298.371  10.070  322.233  10.070  -0.69  1.31   0.33  0.49   -6.777466      4.047022 
1 1 1 -14 1  27 o 109.292 2.1770 104.673 358.300 358.300 117.735  6.7291  121.458  6.7291  0.51   -0.02  -1.17 0.07   -1.703011      4.354051 
1 1 1 -14 1  28 o 110.415 2.1701 104.004 301.400 301.400 120.217  6.7768  123.939  6.7768  0.12   -0.20  0.12  0.23   -1.685669      4.340289 
1 1 1 -14 1  29 o 237.827 2.5696 230.820 145.700 145.700 640.839  17.181  497.094  17.181  -10.15 6.93   -0.90 2.30   30.22052       5.139199 
1 1 1 -14 1  30 o 176.685 2.4004 171.747 95.500  95.500  332.112  11.979  293.885  11.979  -0.27  2.76   0.91  0.18   10.81783       4.800725 
1 1 1 -14 1  31 o 46.148  4.7581 36.439  249.600 249.600 20.330   6.2041  22.573   6.2041  -0.09  -0.24  0.26  -0.23  -2.430275      9.516296 
1 1 1 -14 1  32 f 145.616 2.5436 141.778 239.700 239.700 196.051  10.452  229.505  10.452  -0.81  -1.39  0.14  -0.25  -11.48726      5.087110 
1 1 1 -14 1  33 o 236.208 2.6716 230.681 354.400 354.400 560.567  17.849  557.847  17.849  0.16   -0.02  -1.20 0.24   0.5758057      5.343192 
1 1 1 -14 1  34 o 166.417 2.9201 162.161 274.100 274.100 278.900  13.745  276.704  13.745  0.00   -0.05  0.12  0.02   0.6595764      5.840108 
1 1 1 -14 1  35 o 313.708 3.0450 305.574 294.900 294.900 1012.94  27.012  962.690  27.012  0.56   -1.21  0.35  0.42   8.009613       6.090032 
1 1 1 -14 1  36 o 77.229  6.6122 73.447  0.0000  0.0000  60.228   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 1  37 f 25.730  10.846 14.309  0.0000  0.0000  1.0977   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 1  38 f 77.304  4.1710 73.680  223.200 223.200 79.174   8.8290  44.097   8.8290  -0.20  -0.19  -0.00 -0.00  22.68790       8.342086 
1 1 1 -14 1  39 o 134.755 3.8845 131.354 149.700 149.700 191.708  14.794  175.625  14.794  -0.32  0.19   -0.05 0.09   5.967514       7.768902 
1 1 1 -14 1  40 o 90.417  8.6299 87.481  0.0000  0.0000  84.328   15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 1  41 o 103.779 11.727 100.374 0.0000  0.0000  114.824  24.339  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 1  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 1  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 1  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 2  1  o 397.782 5.4656 387.716 250.900 250.900 1533.14  61.469  1637.36  61.469  -0.20  -0.58  0.07  -0.06  -13.10135      10.93126 
1 1 1 -14 2  2  o 458.597 4.2165 447.190 160.000 160.000 2091.79  54.692  2118.47  54.692  -0.20  0.07   -0.13 0.10   -2.908630      8.433004 
1 1 1 -14 2  3  o 250.247 2.4787 243.470 292.400 292.400 560.281  17.467  696.294  17.467  2.57   -6.24  0.87  0.86   -27.17586      4.957424 
1 1 1 -14 2  4  o 371.069 3.2948 361.299 87.600  87.600  1442.08  34.552  1314.85  34.552  0.10   2.52   0.53  -0.04  17.14404       6.589531 
1 1 1 -14 2  5  o 308.966 2.7420 301.605 356.600 356.600 934.533  23.957  975.671  23.957  0.96   -0.06  -0.43 0.05   -6.657379      5.483925 
1 1 1 -14 2  6  o 282.244 2.5232 273.761 273.800 273.800 779.716  20.140  814.268  20.140  0.05   -0.72  0.27  0.04   -6.121002      5.046457 
1 1 1 -14 2  7  o 608.532 4.4173 592.551 263.900 263.900 3869.71  75.977  3548.05  75.977  -0.57  -5.32  1.33  -0.29  26.42920       8.834658 
1 1 1 -14 2  8  o 680.371 4.8836 663.147 282.000 282.000 4712.80  93.969  4558.22  93.969  0.17   -0.79  0.17  0.08   11.35986       9.767154 
1 1 1 -14 2  9  o 266.986 2.2276 257.781 293.000 293.000 756.904  16.799  670.428  16.799  1.64   -3.86  0.86  0.90   16.19482       4.455287 
1 1 1 -14 2  10 o 762.501 5.5013 743.190 84.400  84.400  5777.10  118.642 5870.44  118.642 0.05   0.49   0.27  -0.05  -6.121155      11.00257 
1 1 1 -14 2  11 o 88.061  1.2194 66.480  234.700 234.700 65.334   3.0066  90.819   3.0066  -2.32  -3.28  0.38  -1.09  -14.46996      2.438842 
1 1 1 -14 2  12 o 656.692 4.9927 640.091 34.500  34.500  4257.80  92.728  4380.83  92.728  0.47   0.32   -0.05 -0.13  -9.367554      9.985433 
1 1 1 -14 2  13 o 62.107  1.6258 45.549  246.100 246.100 31.450   2.8157  46.436   2.8157  -1.45  -3.27  0.95  -1.04  -12.06423      3.251563 
1 1 1 -14 2  14 o 531.150 4.1965 517.706 349.500 349.500 2799.78  63.044  2850.13  63.044  0.35   -0.06  -0.16 0.06   -4.739624      8.393077 
1 1 1 -14 2  15 o 231.329 2.0426 212.797 193.500 193.500 524.679  13.363  546.059  13.363  -0.24  -0.06  -0.05 -0.02  -4.621185      4.085223 
1 1 1 -14 2  16 o 162.157 1.6263 150.694 122.900 122.900 282.002  7.4450  244.681  7.4450  -1.24  1.92   0.26  0.58   11.50742       3.252602 
1 1 1 -14 2  17 o 154.707 1.7014 143.097 181.100 181.100 240.052  7.4450  238.764  7.4450  -0.01  -0.00  -0.02 -0.00  0.4164581      3.402806 
1 1 1 -14 2  18 o 241.411 2.0098 234.801 273.900 273.900 542.241  13.697  625.329  13.697  0.32   -4.68  0.85  0.12   -17.20872      4.019521 
1 1 1 -14 2  19 o 457.237 3.3989 445.688 299.900 299.900 2064.54  43.954  2122.34  43.954  0.21   -0.37  0.04  0.08   -6.319946      6.797859 
1 1 1 -14 2  20 o 193.022 1.7848 187.851 146.900 146.900 355.306  9.7357  390.574  9.7357  -2.13  1.39   -0.33 0.76   -9.135773      3.569525 
1 1 1 -14 2  21 o 578.561 4.4621 563.886 97.800  97.800  3344.07  73.018  3370.51  73.018  -0.02  0.17   0.15  0.04   -2.284912      8.924157 
1 1 1 -14 2  22 o 384.307 3.1038 373.360 304.300 304.300 1638.94  33.598  1327.54  33.598  8.13   -11.92 0.79  2.03   40.51443       6.207656 
1 1 1 -14 2  23 o 244.658 2.3040 238.825 79.800  79.800  584.811  15.940  613.636  15.940  0.35   1.94   1.35  -0.50  -5.890961      4.607910 
1 1 1 -14 2  24 o 145.141 1.7911 137.010 150.600 150.600 203.495  7.3495  218.242  7.3495  -0.22  0.12   -0.01 0.02   -5.080124      3.582211 
1 1 1 -14 2  25 o 85.560  1.9784 71.451  192.300 192.300 80.176   4.7724  66.671   4.7724  -2.22  -0.48  -0.86 -0.39  7.892662       3.956742 
1 1 1 -14 2  26 o 85.355  2.1595 81.684  295.300 295.300 47.008   4.9156  104.516  4.9156  6.60   -13.93 1.72  2.10   -33.68722      4.318929 
1 1 1 -14 2  27 o 154.137 2.0322 148.035 308.400 308.400 215.570  8.8290  261.194  8.8290  2.85   -3.60  0.28  1.17   -14.79990      4.064337 
1 1 1 -14 2  28 o 172.133 2.1383 167.051 293.500 293.500 284.340  10.404  309.252  10.404  0.70   -1.60  0.51  0.55   -7.236237      4.276632 
1 1 1 -14 2  29 o 94.506  2.5540 86.809  232.200 232.200 86.762   6.8245  92.251   6.8245  -0.39  -0.50  0.18  -0.68  -2.903664      5.108041 
1 1 1 -14 2  30 o 183.917 2.3397 179.691 304.900 304.900 344.186  12.170  333.448  12.170  0.38   -0.55  0.25  0.68   2.919235       4.679321 
1 1 1 -14 2  31 o 185.993 2.2721 181.005 11.300  11.300  371.102  11.931  322.663  11.931  4.11   0.82   -1.29 -0.54  13.02196       4.544267 
1 1 1 -14 2  32 o 45.403  5.7200 39.019  300.400 300.400 39.850   7.0632  6.6814   7.0632  1.35   -2.30  0.12  0.21   35.14190       11.44004 
1 1 1 -14 2  33 o 108.908 2.3189 104.015 347.700 347.700 132.196  7.1109  106.138  7.1109  1.44   -0.32  -0.19 0.09   11.96296       4.637814 
1 1 1 -14 2  34 o 25.856  10.143 10.772  0.0000  0.0000  4.1043   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 2  35 o 81.696  3.5192 74.663  43.400  43.400  57.555   8.0654  77.313   8.0654  1.11   1.05   -0.02 -0.36  -12.09223      7.038480 
1 1 1 -14 2  36 o 98.560  3.1708 94.634  358.500 358.500 92.251   8.8290  103.084  8.8290  0.72   -0.02  -0.35 0.02   -5.495827      6.341618 
1 1 1 -14 2  37 o 85.931  4.2577 81.355  212.800 212.800 86.094   10.261  63.855   10.261  -1.30  -0.84  -0.17 -0.37  12.94026       8.515446 
1 1 1 -14 2  38 o 28.971  11.801 7.0794  0.0000  0.0000  3.9134   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 2  39 o 39.017  14.571 33.379  0.0000  0.0000  13.506   15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 2  40 o 85.568  10.151 82.375  0.0000  0.0000  76.454   17.372  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 2  41 o 47.094  18.449 41.294  0.0000  0.0000  20.760   25.246  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 2  42 o 50.163  19.050 41.195  0.0000  0.0000  27.060   26.391  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 2  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 2  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 3  1  o 275.059 3.1960 262.733 88.300  88.300  756.570  24.864  757.429  24.864  0.00   0.01   0.15  -0.01  -0.1561279     6.391968 
1 1 1 -14 3  2  o 150.563 1.9667 140.080 72.000  72.000  246.829  8.3517  207.504  8.3517  0.87   2.69   0.66  -0.48  13.05920       3.933398 
1 1 1 -14 3  3  o 144.566 1.7304 134.749 121.300 121.300 195.048  7.0632  223.492  7.0632  -1.26  2.08   0.47  0.90   -9.837555      3.460765 
1 1 1 -14 3  4  o 384.254 3.3343 375.211 154.800 154.800 1528.08  36.223  1427.62  36.223  -1.94  0.91   -0.43 0.51   13.07202       6.668602 
1 1 1 -14 3  5  o 350.296 3.6127 342.293 261.600 261.600 1237.72  35.793  1218.25  35.793  -0.07  -0.49  0.81  -0.24  2.779297       7.225342 
1 1 1 -14 3  6  o 321.482 2.6196 312.806 191.200 191.200 1059.90  23.814  1008.22  23.814  -1.42  -0.28  -0.62 -0.25  8.038574       5.239245 
1 1 1 -14 3  7  o 101.931 1.3798 93.256  219.600 219.600 115.301  3.9611  93.110   3.9611  -1.67  -1.38  -0.11 -0.60  10.88569       2.759653 
1 1 1 -14 3  8  o 275.069 2.1449 267.003 176.900 176.900 703.692  16.656  811.882  16.656  -4.04  0.22   -0.76 0.08   -19.66608      4.289817 
1 1 1 -14 3  9  o 420.192 3.1262 409.061 97.300  97.300  1842.96  37.129  1691.77  37.129  -0.28  2.23   0.35  0.09   17.99057       6.252492 
1 1 1 -14 3  10 o 381.362 3.0269 371.720 3.6000  3.6000  1488.80  32.643  1421.84  32.643  2.42   0.15   -1.72 -0.22  8.778656       6.053802 
1 1 1 -14 3  11 o 220.156 1.8504 209.233 268.700 268.700 451.613  11.502  519.143  11.502  -0.09  -3.67  0.98  -0.05  -15.33675      3.700833 
1 1 1 -14 3  12 o 244.107 2.0050 237.858 237.100 237.100 611.680  13.840  580.611  13.840  -0.31  -0.48  0.06  -0.13  6.363678       4.010062 
1 1 1 -14 3  13 o 88.626  1.4889 72.923  295.100 295.100 72.111   3.7225  85.283   3.7225  0.42   -0.89  0.18  0.21   -7.431122      2.977830 
1 1 1 -14 3  14 f 239.213 1.9713 230.900 198.900 198.900 642.461  13.267  506.400  13.267  -8.41  -2.88  -1.35 -1.05  28.43933       3.942624 
1 1 1 -14 3  15 o 147.007 1.5726 133.548 48.100  48.100  219.053  6.5382  213.279  6.5382  0.09   0.10   0.01  -0.08  1.964050       3.145101 
1 1 1 -14 3  16 o 190.603 1.7441 179.603 137.300 137.300 369.623  9.4016  357.215  9.4016  -0.08  0.07   -0.00 0.02   3.255005       3.488248 
1 1 1 -14 3  17 o 172.531 1.7428 164.617 187.700 187.700 281.477  8.4949  314.502  8.4949  -1.80  -0.24  -0.37 -0.10  -9.570801      3.485599 
1 1 1 -14 3  18 o 279.346 2.2294 271.580 16.600  16.600  802.051  17.610  759.767  17.610  1.92   0.57   -0.73 -0.48  7.568298       4.458889 
1 1 1 -14 3  19 o 96.892  1.5502 78.751  78.600  78.600  91.773   4.2474  96.069   4.2474  0.09   0.46   0.41  -0.17  -2.216461      3.100328 
1 1 1 -14 3  20 o 137.126 1.5627 128.195 62.200  62.200  186.649  6.0610  189.560  6.0610  0.04   0.08   0.04  -0.05  -1.061493      3.125479 
1 1 1 -14 3  21 o 132.811 1.6516 126.330 63.200  63.200  176.388  6.2041  176.531  6.2041  0.01   0.02   0.70  -0.95  -0.5389404E-01 3.303190 
1 1 1 -14 3  22 o 97.514  1.7048 85.285  8.8000  8.8000  84.138   4.6770  106.807  4.6770  3.85   0.60   -1.12 -0.35  -11.62347      3.409563 
1 1 1 -14 3  23 o 237.887 2.2202 231.776 162.100 162.100 560.615  14.938  572.307  14.938  -0.19  0.06   -0.06 0.05   -2.457565      4.440303 
1 1 1 -14 3  24 o 214.373 2.1096 208.015 313.100 313.100 452.901  12.790  467.171  12.790  0.39   -0.42  0.02  0.36   -3.328201      4.219165 
1 1 1 -14 3  25 o 127.126 1.7940 119.313 58.900  58.900  171.091  6.4428  152.622  6.4428  1.07   1.78   0.41  -0.78  7.264168       3.588026 
1 1 1 -14 3  26 o 230.496 2.3227 224.362 224.400 224.400 505.589  15.129  559.040  15.129  -1.39  -1.37  -0.01 -0.39  -11.59479      4.645480 
1 1 1 -14 3  27 o 191.036 2.1377 186.499 109.400 109.400 371.771  11.549  359.076  11.549  -0.21  0.60   0.36  0.29   3.322571       4.275351 
1 1 1 -14 3  28 o 195.092 2.3107 190.066 176.700 176.700 365.471  12.742  397.207  12.742  -1.66  0.10   -0.57 0.07   -8.133698      4.621430 
1 1 1 -14 3  29 o 38.826  4.8110 6.2012  332.100 332.100 10.452   5.0110  21.333   5.0110  0.42   -0.22  -0.02 0.03   -14.51982      9.622025 
1 1 1 -14 3  30 o 63.587  3.2227 57.456  329.300 329.300 48.106   5.7269  33.645   5.7269  1.16   -0.69  -0.13 0.23   11.37059       6.445419 
1 1 1 -14 3  31 o 161.270 2.1136 157.135 310.300 310.300 263.676  9.6403  257.185  9.6403  0.13   -0.16  0.02  0.13   2.012314       4.227137 
1 1 1 -14 3  32 o 84.184  3.1474 75.161  223.100 223.100 84.901   7.3972  58.510   7.3972  -1.17  -1.10  -0.01 -0.19  15.67484       6.294760 
1 1 1 -14 3  33 o 58.500  4.2265 53.308  80.100  80.100  27.441   6.8723  42.188   6.8723  0.17   1.00   0.17  -0.06  -12.60411      8.452911 
1 1 1 -14 3  34 o 32.484  10.333 23.253  0.0000  0.0000  10.595   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 3  35 o 237.003 2.8636 230.843 40.400  40.400  514.131  19.137  615.402  19.137  2.69   2.28   -0.08 -0.50  -21.36485      5.727136 
1 1 1 -14 3  36 o 98.697  3.0602 94.727  160.700 160.700 98.455   8.5426  97.262   8.5426  -0.04  0.01   -0.07 0.06   0.6044312      6.120401 
1 1 1 -14 3  37 o 109.055 3.6329 105.887 275.600 275.600 108.715  11.167  131.432  11.167  0.03   -0.31  0.02  0.00   -10.41525      7.265736 
1 1 1 -14 3  38 o 70.181  8.4662 66.768  0.0000  0.0000  50.444   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 3  39 o 72.072  8.7407 67.582  0.0000  0.0000  53.499   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 3  40 o 78.353  12.974 73.155  0.0000  0.0000  65.907   20.330  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 3  41 o 73.253  13.669 65.411  0.0000  0.0000  60.037   19.281  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 3  42 o 68.741  15.094 63.767  0.0000  0.0000  55.169   20.187  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 3  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 3  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 3  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 4  1  o 488.168 4.7527 475.816 174.900 174.900 2404.62  65.621  2367.59  65.621  -0.09  0.01   -0.02 0.00   3.793152       9.505302 
1 1 1 -14 4  2  o 254.672 3.1803 239.064 250.700 250.700 654.202  22.908  643.702  22.908  -0.16  -0.45  1.00  -0.80  2.061356       6.360536 
1 1 1 -14 4  3  o 85.433  1.2983 76.222  140.700 140.700 86.190   3.1021  60.896   3.1021  -3.97  3.25   -0.36 1.78   14.80325       2.596601 
1 1 1 -14 4  4  o 433.977 3.7480 422.944 340.700 340.700 1884.29  46.006  1885.34  46.006  0.01   -0.00  -0.08 0.07   -0.1209717     7.496064 
1 1 1 -14 4  5  o 439.133 4.3510 428.163 145.400 145.400 1987.76  54.024  1873.84  54.024  -1.05  0.72   -0.11 0.29   12.97073       8.701914 
1 1 1 -14 4  6  o 533.459 4.4824 519.519 233.200 233.200 2716.93  67.577  2984.00  67.577  -1.91  -2.55  0.15  -0.52  -25.03131      8.964857 
1 1 1 -14 4  7  o 186.627 1.7056 175.716 130.700 130.700 315.790  8.9721  382.509  8.9721  -2.49  2.89   0.11  0.74   -17.87480      3.411153 
1 1 1 -14 4  8  o 174.818 1.6410 167.983 199.100 199.100 268.114  8.0654  345.665  8.0654  -6.16  -2.13  -1.11 -0.87  -22.18066      3.282061 
1 1 1 -14 4  9  o 59.101  1.2562 40.441  328.600 328.600 35.364   2.0999  34.505   2.0999  0.14   -0.09  -0.36 0.70   0.7267456      2.512491 
1 1 1 -14 4  10 o 183.189 1.6671 171.973 246.300 246.300 335.262  8.6381  336.025  8.6381  -0.00  -0.00  0.00  -0.00  -0.2084045     3.334278 
1 1 1 -14 4  11 o 193.658 1.7722 179.857 280.400 280.400 348.290  9.6880  402.934  9.6880  0.31   -1.70  0.24  0.09   -14.10844      3.544449 
1 1 1 -14 4  12 o 279.860 2.4410 272.817 178.600 178.600 844.287  19.281  725.120  19.281  -4.55  0.11   -0.89 0.04   21.29044       4.882087 
1 1 1 -14 4  13 o 405.782 3.0604 395.510 150.500 150.500 1657.17  35.125  1638.61  35.125  -0.09  0.05   -0.02 0.04   2.287506       6.120859 
1 1 1 -14 4  14 f 234.569 2.0318 225.753 174.200 174.200 587.340  13.458  514.704  13.458  -2.49  0.25   -0.45 0.09   15.48288       4.063600 
1 1 1 -14 4  15 o 111.004 2.0990 97.359  108.400 108.400 106.043  6.5382  141.788  6.5382  -1.04  3.12   0.60  0.45   -16.10088      4.197906 
1 1 1 -14 4  16 o 224.877 1.9960 217.823 280.700 280.700 499.528  12.695  512.318  12.695  0.07   -0.36  0.18  0.07   -2.843796      3.991947 
1 1 1 -14 4  17 o 182.439 1.7519 174.337 284.800 284.800 359.124  9.0199  307.773  9.0199  0.76   -2.87  0.41  0.23   14.07346       3.503766 
1 1 1 -14 4  18 o 368.051 2.9758 358.657 84.700  84.700  1384.14  30.973  1328.21  30.973  0.05   0.59   0.10  -0.02  7.598480       5.951531 
1 1 1 -14 4  19 o 233.624 2.0873 227.811 308.000 308.000 540.714  13.792  551.595  13.792  0.24   -0.31  0.08  0.33   -2.328766      4.174637 
1 1 1 -14 4  20 o 262.329 2.2712 255.902 116.700 116.700 668.805  16.847  708.893  16.847  -0.73  1.44   0.34  0.45   -7.640839      4.542435 
1 1 1 -14 4  21 o 260.654 2.2666 253.860 288.700 288.700 657.113  16.703  703.214  16.703  0.41   -1.21  0.21  0.16   -8.843384      4.533289 
1 1 1 -14 4  22 o 226.062 2.1123 220.986 129.000 129.000 511.268  13.506  511.650  13.506  -0.02  0.03   0.42  1.97   -0.8444214E-01 4.224565 
1 1 1 -14 4  23 o 211.032 2.0149 205.689 247.300 247.300 442.784  12.026  448.702  12.026  -0.04  -0.09  0.04  -0.04  -1.402100      4.029788 
1 1 1 -14 4  24 o 104.300 1.8291 99.740  26.400  26.400  113.154  5.3928  104.659  5.3928  0.79   0.39   -0.31 -0.40  4.072327       3.658177 
1 1 1 -14 4  25 o 417.367 3.6013 406.812 297.400 297.400 1662.52  42.474  1834.04  42.474  0.77   -1.48  0.08  0.12   -20.54791      7.202603 
1 1 1 -14 4  26 o 286.275 2.7643 279.553 99.500  99.500  822.715  22.383  819.613  22.383  -0.03  0.15   1.22  0.42   0.5417786      5.528569 
1 1 1 -14 4  27 o 175.519 2.0699 171.069 324.500 324.500 289.447  10.261  328.008  10.261  0.96   -0.68  -0.05 0.14   -10.98486      4.139759 
1 1 1 -14 4  28 o 154.976 2.0708 150.351 178.500 178.500 253.463  9.0676  227.835  9.0676  -1.09  0.03   -0.22 0.01   8.268341       4.141679 
1 1 1 -14 4  29 o 105.072 2.0266 101.041 102.100 102.100 103.513  6.0132  117.783  6.0132  -0.25  1.18   0.36  0.16   -6.790375      4.053109 
1 1 1 -14 4  30 o 110.275 2.2419 106.286 75.100  75.100  86.047   6.7291  163.694  6.7291  3.47   13.04  1.70  -0.98  -35.20623      4.483736 
1 1 1 -14 4  31 o 212.800 2.3004 207.691 110.600 110.600 438.537  13.840  468.841  13.840  -0.52  1.39   0.45  0.39   -7.120499      4.600778 
1 1 1 -14 4  32 o 150.378 2.3230 146.909 60.100  60.100  221.726  9.8789  231.366  9.8789  0.33   0.58   0.30  -0.51  -3.205353      4.646040 
1 1 1 -14 4  33 o 149.602 2.4616 145.816 169.800 169.800 212.038  10.404  236.902  10.404  -0.23  0.04   -0.01 0.00   -8.310150      4.923178 
1 1 1 -14 4  34 o 174.406 2.5063 170.271 95.200  95.200  312.354  12.361  297.560  12.361  -0.07  0.77   0.55  0.10   4.241394       5.012547 
1 1 1 -14 4  35 o 196.225 3.1241 191.203 237.800 237.800 368.287  17.324  405.607  17.324  -0.51  -0.81  0.09  -0.18  -9.509521      6.248220 
1 1 1 -14 4  36 o 221.184 2.9732 215.242 242.000 242.000 457.006  18.565  527.256  18.565  -1.73  -3.24  0.57  -0.85  -15.88039      5.946448 
1 1 1 -14 4  37 o 132.311 3.2666 128.933 228.600 228.600 169.277  12.217  183.213  12.217  -0.36  -0.40  0.03  -0.22  -5.266144      6.533160 
1 1 1 -14 4  38 o 37.207  14.289 28.714  0.0000  0.0000  11.072   14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 4  39 o 28.966  12.628 6.3091  0.0000  0.0000  -0.9068  13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 4  40 o 55.633  16.622 52.139  0.0000  0.0000  35.841   19.901  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 4  41 o 57.444  19.085 52.633  0.0000  0.0000  39.372   25.628  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 4  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 4  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 4  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 4  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 5  1  o 462.360 5.0003 450.965 195.100 195.100 2183.33  65.382  2098.52  65.382  -1.14  -0.31  -0.55 -0.32  9.170990       10.00062 
1 1 1 -14 5  2  o 281.971 2.5617 274.126 234.400 234.400 706.937  20.330  889.004  20.330  -4.53  -6.34  0.38  -1.11  -32.28470      5.123458 
1 1 1 -14 5  3  o 383.682 3.2773 374.057 209.100 209.100 1430.19  35.554  1516.43  35.554  -0.80  -0.44  -0.08 -0.14  -11.23816      6.554619 
1 1 1 -14 5  4  f 188.401 2.4092 177.693 229.400 229.400 353.444  12.838  356.690  12.838  -0.12  -0.14  0.14  -0.91  -0.8612671     4.818319 
1 1 1 -14 5  5  o 240.932 2.5842 231.302 352.000 352.000 580.898  17.610  580.516  17.610  0.01   -0.00  -0.48 0.14   0.7920837E-01  5.168388 
1 1 1 -14 5  6  o 359.496 3.2038 350.250 155.700 155.700 1231.85  32.548  1355.98  32.548  -1.56  0.71   -0.16 0.18   -17.26456      6.407506 
1 1 1 -14 5  7  o 487.644 4.1003 475.283 311.000 311.000 2390.26  56.553  2370.79  56.553  0.03   -0.04  0.00  0.02   1.996521       8.200509 
1 1 1 -14 5  8  o 773.223 6.2948 753.686 143.300 143.300 5846.20  137.636 6144.95  137.636 -1.03  0.77   -0.07 0.23   -19.31873      12.58968 
1 1 1 -14 5  9  o 181.482 1.9651 172.060 311.300 311.300 307.629  10.070  352.013  10.070  1.21   -1.38  0.05  0.39   -12.22806      3.930165 
1 1 1 -14 5  10 o 512.718 3.9593 499.795 85.900  85.900  2593.52  57.412  2670.59  57.412  0.03   0.40   0.08  -0.01  -7.516266      7.918537 
1 1 1 -14 5  11 o 251.253 2.1634 238.620 318.900 318.900 609.246  15.367  654.202  15.367  1.18   -1.03  -0.08 0.55   -8.946381      4.326864 
1 1 1 -14 5  12 o 405.866 3.0915 393.396 200.900 200.900 1728.66  35.459  1570.50  35.459  -5.04  -1.92  -1.32 -1.18  19.48395       6.183064 
1 1 1 -14 5  13 o 112.623 1.3190 93.174  181.500 181.500 131.337  4.1997  122.460  4.1997  -0.14  -0.00  -0.02 -0.00  3.940880       2.638009 
1 1 1 -14 5  14 o 132.581 1.8757 122.999 14.200  14.200  149.090  6.9677  204.784  6.9677  6.72   1.70   -1.64 -0.89  -21.00378      3.751337 
1 1 1 -14 5  15 o 405.521 3.0334 395.770 355.600 355.600 1666.33  34.791  1625.96  34.791  0.95   -0.07  -0.61 0.09   4.978088       6.066817 
1 1 1 -14 5  16 o 133.502 1.6569 124.158 34.800  34.800  186.219  6.2519  170.518  6.2519  1.30   0.90   -0.26 -0.69  5.880508       3.313763 
1 1 1 -14 5  17 o 182.299 1.8604 175.012 356.100 356.100 333.400  9.5925  331.539  9.5925  0.18   -0.01  -1.31 0.18   0.5104980      3.720800 
1 1 1 -14 5  18 o 404.745 3.4031 393.074 17.000  17.000  1750.38  38.895  1535.00  38.895  8.63   2.63   -1.82 -1.23  26.60672       6.806168 
1 1 1 -14 5  19 o 357.448 2.9143 348.568 88.700  88.700  1227.99  29.446  1331.74  29.446  0.05   2.09   0.33  -0.01  -14.51291      5.828585 
1 1 1 -14 5  20 o 264.348 2.4324 257.494 6.0000  6.0000  715.909  18.183  683.218  18.183  0.87   0.09   -0.26 -0.06  6.183319       4.864746 
1 1 1 -14 5  21 o 248.753 2.4990 242.514 43.500  43.500  585.813  17.562  654.106  17.562  2.29   2.17   -0.04 -0.73  -13.72708      4.998017 
1 1 1 -14 5  22 o 345.353 2.8884 336.556 158.200 158.200 1230.76  28.205  1159.46  28.205  -1.92  0.77   -0.46 0.44   10.32275       5.776858 
1 1 1 -14 5  23 f 107.780 1.8044 86.713  295.100 295.100 107.427  5.4883  125.419  5.4883  0.52   -1.11  0.15  0.18   -8.346588      3.608757 
1 1 1 -14 5  24 o 166.969 1.9824 161.676 322.000 322.000 233.132  9.2585  329.057  9.2585  7.05   -5.51  -0.29 1.16   -28.72559      3.964754 
1 1 1 -14 5  25 o 165.228 1.8804 160.788 271.900 271.900 261.098  8.7812  285.676  8.7812  0.05   -1.38  0.41  0.03   -7.437561      3.760856 
1 1 1 -14 5  26 o 85.570  2.0310 72.938  57.200  57.200  72.827   4.9156  73.781   4.9156  0.03   0.05   0.05  -0.12  -0.5577164     4.062063 
1 1 1 -14 5  27 o 98.064  2.2737 90.439  225.500 225.500 101.557  6.2996  91.201   6.2996  -0.52  -0.53  0.00  -0.27  5.280273       4.547347 
1 1 1 -14 5  28 o 268.075 2.4925 261.767 287.200 287.200 721.588  18.899  718.343  18.899  0.06   -0.19  1.35  0.93   0.6052856      4.984962 
1 1 1 -14 5  29 o 86.725  2.2217 80.764  88.000  88.000  70.393   5.4405  80.415   5.4405  0.04   1.01   0.40  -0.03  -5.778061      4.443302 
1 1 1 -14 5  30 o 238.255 2.3518 232.396 318.400 318.400 583.856  15.844  553.504  15.844  1.09   -0.97  -0.09 0.72   6.369736       4.703643 
1 1 1 -14 5  31 o 96.690  2.4237 89.675  26.900  26.900  106.282  6.5859  81.847   6.5859  2.31   1.17   -0.35 -0.48  12.63564       4.847352 
1 1 1 -14 5  32 o 85.126  2.6362 78.453  73.400  73.400  72.684   6.3473  72.588   6.3473  0.00   0.01   0.44  -0.29  0.5606842E-01  5.272465 
1 1 1 -14 5  33 o 80.817  3.4728 76.377  243.900 243.900 41.424   7.4450  95.257   7.4450  -2.37  -4.83  0.36  -0.46  -33.30515      6.945650 
1 1 1 -14 5  34 o 30.271  10.320 22.457  0.0000  0.0000  8.6858   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 5  35 o 161.703 2.8212 157.650 336.700 336.700 246.877  12.885  278.613  12.885  0.99   -0.42  -0.15 0.16   -9.813202      5.642444 
1 1 1 -14 5  36 o 48.326  6.9622 38.666  0.0000  0.0000  23.671   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 5  37 o 72.623  8.3457 68.548  0.0000  0.0000  53.976   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 5  38 o 98.406  6.8381 95.914  0.0000  0.0000  98.598   13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 5  39 o 67.599  12.355 62.924  0.0000  0.0000  49.967   16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 5  40 o 99.023  7.8558 95.702  0.0000  0.0000  101.080  15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 5  41 o 33.957  14.641 7.6228  0.0000  0.0000  2.5771   18.087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 5  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 5  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 5  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 5  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 6  1  o 64.647  2.2279 60.395  203.200 203.200 23.910   3.7225  64.666   3.7225  -9.85  -4.21  -1.47 -1.54  -31.52225      4.455747 
1 1 1 -14 6  2  o 443.338 3.8914 432.478 157.100 157.100 1899.47  48.774  2036.67  48.774  -1.85  0.78   -0.34 0.35   -15.47427      7.782818 
1 1 1 -14 6  3  o 206.809 2.4793 199.230 239.300 239.300 391.003  14.460  466.407  14.460  -2.83  -4.77  0.88  -1.60  -18.23041      4.958640 
1 1 1 -14 6  4  o 269.920 2.5529 261.104 194.800 194.800 692.333  19.471  766.401  19.471  -0.77  -0.20  -0.06 -0.03  -13.72034      5.105849 
1 1 1 -14 6  5  o 323.234 3.2964 314.482 311.000 311.000 999.008  30.114  1093.26  30.114  0.50   -0.58  0.01  0.07   -14.57999      6.592745 
1 1 1 -14 6  6  f 555.425 5.2271 541.358 167.700 167.700 2994.69  82.085  3189.11  82.085  -0.06  0.01   -0.00 0.00   -17.50256      10.45412 
1 1 1 -14 6  7  o 192.783 2.1373 180.837 242.900 242.900 389.285  11.645  354.685  11.645  -1.10  -2.15  0.77  -1.07  8.973785       4.274603 
1 1 1 -14 6  8  o 149.782 1.7691 131.396 243.400 243.400 230.698  7.4927  218.195  7.4927  -0.19  -0.38  0.10  -0.14  4.173965       3.538258 
1 1 1 -14 6  9  o 291.948 2.5894 283.410 33.200  33.200  786.970  21.333  921.313  21.333  4.43   2.90   -0.43 -0.99  -23.00812      5.178893 
1 1 1 -14 6  10 o 359.852 2.8796 351.236 192.300 192.300 1326.30  29.303  1265.79  29.303  -1.13  -0.25  -0.38 -0.17  8.408234       5.759125 
1 1 1 -14 6  11 o 257.033 2.0678 251.550 148.900 148.900 661.217  15.033  660.597  15.033  -0.03  0.02   -0.53 1.01   0.1206970      4.135662 
1 1 1 -14 6  12 o 208.508 1.9179 192.905 129.600 129.600 437.439  11.311  432.380  11.311  -0.07  0.09   0.03  0.15   1.213074       3.835783 
1 1 1 -14 6  13 o 148.144 1.7134 133.712 37.500  37.500  239.336  7.1586  200.584  7.1586  2.21   1.70   -0.12 -0.46  13.07918       3.426894 
1 1 1 -14 6  14 o 357.895 3.0833 350.082 21.200  21.200  1286.88  31.212  1277.57  31.212  0.37   0.14   -1.14 -1.04  1.300140       6.166624 
1 1 1 -14 6  15 o 396.530 3.2974 387.903 334.700 334.700 1663.52  36.938  1487.61  36.938  7.79   -3.68  -1.76 2.14   22.18130       6.594734 
1 1 1 -14 6  16 o 81.475  1.6450 56.485  199.200 199.200 58.653   3.7702  74.640   3.7702  -4.87  -1.70  -2.20 -1.75  -9.811325      3.289939 
1 1 1 -14 6  17 o 160.881 1.6719 153.741 315.000 315.000 280.904  7.5881  237.857  7.5881  3.22   -3.22  -0.00 1.19   13.37859       3.343817 
1 1 1 -14 6  18 o 155.986 1.7434 150.202 156.800 156.800 256.756  7.6836  230.460  7.6836  -1.31  0.56   -0.21 0.22   8.428970       3.486895 
1 1 1 -14 6  19 o 113.147 1.7449 107.605 154.300 154.300 129.666  5.5837  126.517  5.5837  -0.55  0.27   -1.28 1.59   1.391899       3.489727 
1 1 1 -14 6  20 o 192.260 1.9246 185.219 201.100 201.100 417.920  10.404  324.810  10.404  -11.58 -4.47  -2.18 -1.98  24.21451       3.849237 
1 1 1 -14 6  21 o 170.404 1.7926 166.412 320.900 320.900 284.149  8.6381  297.082  8.6381  1.53   -1.24  -0.59 2.82   -3.794861      3.585106 
1 1 1 -14 6  22 o 87.742  1.7946 82.549  56.100  56.100  69.820   4.4383  84.615   4.4383  1.79   2.66   0.58  -1.44  -8.430710      3.589257 
1 1 1 -14 6  23 o 232.045 2.2472 226.268 281.900 281.900 527.971  14.747  550.306  14.747  0.09   -0.42  0.10  0.04   -4.812622      4.494472 
1 1 1 -14 6  24 o 248.206 2.5703 241.886 324.000 324.000 633.537  18.040  600.894  18.040  0.59   -0.43  -0.06 0.17   6.575821       5.140623 
1 1 1 -14 6  25 o 71.160  2.2035 65.047  149.500 149.500 42.761   4.3906  59.321   4.3906  -1.73  1.02   -0.19 0.34   -11.63596      4.406917 
1 1 1 -14 6  26 o 148.346 2.0589 144.188 211.800 211.800 217.431  8.6381  223.253  8.6381  -0.35  -0.22  -0.25 -0.50  -1.962418      4.117700 
1 1 1 -14 6  27 o 167.628 1.9111 163.038 328.100 328.100 313.070  9.0199  251.220  9.0199  3.79   -2.35  -0.31 0.63   18.44868       3.822177 
1 1 1 -14 6  28 o 93.918  2.2834 86.495  201.800 201.800 84.424   6.0610  92.346   6.0610  -0.64  -0.26  -0.26 -0.25  -4.217606      4.566722 
1 1 1 -14 6  29 o 132.008 1.8931 127.882 176.000 176.000 166.891  7.0632  182.163  7.0632  -0.96  0.07   -0.33 0.05   -5.784393      3.786149 
1 1 1 -14 6  30 o 96.958  3.0694 90.983  258.800 258.800 74.163   8.2563  116.829  8.2563  -0.09  -0.44  0.01  -0.00  -22.00187      6.138860 
1 1 1 -14 6  31 o 36.458  7.3918 24.663  0.0000  0.0000  13.888   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 6  32 o 15.678  7.3758 6.0053  0.0000  0.0000  -6.6336  6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 6  33 o 174.047 2.3366 169.918 349.800 349.800 298.800  11.502  308.441  11.502  0.56   -0.10  -0.63 0.23   -2.769455      4.673210 
1 1 1 -14 6  34 o 143.574 2.4846 139.712 154.300 154.300 221.917  10.070  192.089  10.070  -1.78  0.86   -0.37 0.47   10.38748       4.969130 
1 1 1 -14 6  35 f 122.325 3.0008 118.823 242.400 242.400 171.711  10.308  130.430  10.308  -1.01  -1.92  0.18  -0.26  16.87359       6.001523 
1 1 1 -14 6  36 o 64.733  6.8564 54.999  0.0000  0.0000  42.522   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 6  37 o 54.843  10.171 47.979  0.0000  0.0000  32.118   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 6  38 o 74.797  7.9756 70.322  0.0000  0.0000  57.460   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 6  39 o 24.924  11.343 7.6200  0.0000  0.0000  -6.2519  12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 6  40 o 44.630  14.984 40.910  0.0000  0.0000  21.810   15.797  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 6  41 o 75.326  10.327 70.680  0.0000  0.0000  60.466   15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 6  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 6  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 6  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 7  1  o 266.763 3.1507 259.762 115.600 115.600 730.703  23.767  693.956  23.767  -0.41  0.87   0.29  0.36   6.887634       6.301356 
1 1 1 -14 7  2  o 408.965 4.1676 398.357 216.500 216.500 1642.71  48.201  1707.47  48.201  -0.88  -0.65  -0.17 -0.57  -7.917725      8.335257 
1 1 1 -14 7  3  o 218.476 2.4256 207.215 116.100 116.100 489.220  14.985  466.026  14.985  -0.24  0.49   0.12  0.16   5.308136       4.851155 
1 1 1 -14 7  4  o 200.109 1.8784 191.192 35.900  35.900  362.989  10.595  439.968  10.595  2.84   2.05   -0.18 -0.54  -19.23431      3.756775 
1 1 1 -14 7  5  o 99.228  2.5449 88.273  230.200 230.200 132.530  6.8723  69.534   6.8723  -3.69  -4.43  0.12  -0.65  31.74297       5.089701 
1 1 1 -14 7  6  o 228.557 2.4190 219.659 46.500  46.500  436.055  15.463  617.072  15.463  9.99   10.54  0.14  -2.61  -39.60007      4.838027 
1 1 1 -14 7  7  o 257.790 2.7562 249.091 34.300  34.300  648.427  20.092  681.786  20.092  0.95   0.65   -0.24 -0.62  -6.470200      5.512394 
1 1 1 -14 7  8  o 206.289 2.7402 196.206 42.300  42.300  388.331  15.940  465.071  15.940  1.12   1.02   -0.01 -0.14  -18.60017      5.480458 
1 1 1 -14 7  9  o 582.312 4.9819 567.684 267.800 267.800 3321.41  82.038  3477.08  82.038  -0.04  -1.08  0.25  -0.02  -13.36700      9.963881 
1 1 1 -14 7  10 o 327.921 2.8559 320.817 56.200  56.200  1088.01  26.487  1064.49  26.487  0.51   0.75   0.38  -0.93  3.587463       5.711712 
1 1 1 -14 7  11 o 248.822 2.2121 240.341 34.100  34.100  645.373  15.558  594.069  15.558  4.10   2.77   -1.06 -2.65  10.30922       4.424152 
1 1 1 -14 7  12 o 219.298 1.8248 211.175 53.300  53.300  502.201  11.311  460.442  11.311  0.99   1.33   0.09  -0.32  9.520966       3.649578 
1 1 1 -14 7  13 o 111.786 1.3204 107.964 170.100 170.100 110.338  4.1520  140.547  4.1520  -9.15  1.59   -4.09 1.47   -13.51215      2.640803 
1 1 1 -14 7  14 o 203.766 1.8887 198.084 38.300  38.300  402.600  10.881  428.419  10.881  0.66   0.52   -0.04 -0.19  -6.335373      3.777309 
1 1 1 -14 7  15 o 102.407 1.3240 92.306  130.500 130.500 93.826   3.8179  116.590  3.8179  -2.26  2.65   0.14  0.90   -11.11467      2.647906 
1 1 1 -14 7  16 o 198.130 1.7714 192.959 161.600 161.600 393.962  9.9266  391.528  9.9266  -0.08  0.03   -0.17 0.13   0.6142120      3.542720 
1 1 1 -14 7  17 o 193.956 1.9577 189.525 6.0000  6.0000  367.905  10.738  385.038  10.738  2.07   0.22   -2.47 -0.52  -4.416718      3.915494 
1 1 1 -14 7  18 o 244.724 2.4683 238.648 315.100 315.100 599.367  17.085  599.748  17.085  0.01   -0.01  -0.00 0.15   -0.7797241E-01 4.936604 
1 1 1 -14 7  19 o 114.301 1.7623 106.036 7.2000  7.2000  97.118   5.5360  169.325  5.5360  23.85  3.01   -5.94 -1.52  -31.58611      3.524586 
1 1 1 -14 7  20 o 165.558 1.8754 159.834 70.800  70.800  270.977  8.7812  277.659  8.7812  0.04   0.12   0.03  -0.03  -2.017838      3.750711 
1 1 1 -14 7  21 o 167.890 1.7850 163.141 28.000  28.000  255.706  8.4472  309.729  8.4472  3.34   1.78   -0.33 -0.49  -16.08897      3.569986 
1 1 1 -14 7  22 o 143.433 1.7058 137.782 0.6000  0.6000  208.363  6.9200  203.400  6.9200  0.30   0.00   -0.35 -0.01  1.730164       3.411651 
1 1 1 -14 7  23 f 103.016 1.7275 100.255 14.000  14.000  118.069  5.0110  94.971   5.0110  5.43   1.35   -2.49 -1.32  11.21108       3.454907 
1 1 1 -14 7  24 o 103.041 2.1480 98.539  207.400 207.400 100.077  6.2519  112.724  6.2519  -1.60  -0.83  -0.64 -0.91  -6.136826      4.295976 
1 1 1 -14 7  25 o 150.448 1.9224 143.956 200.900 200.900 208.841  8.1608  245.063  8.1608  -5.49  -2.10  -2.14 -1.92  -12.03824      3.844813 
1 1 1 -14 7  26 o 140.380 1.7429 136.756 180.100 180.100 196.146  6.9200  198.341  6.9200  -0.08  -0.00  -0.12 -0.00  -0.7819061     3.485705 
1 1 1 -14 7  27 o 142.658 1.9279 134.281 24.900  24.900  203.257  7.7790  204.211  7.7790  0.02   0.01   -0.05 -0.06  -0.3345337     3.855808 
1 1 1 -14 7  28 o 147.799 1.9522 143.903 42.700  42.700  216.715  8.1608  220.676  8.1608  0.28   0.26   -0.08 -0.96  -1.340027      3.904444 
1 1 1 -14 7  29 o 44.993  4.0142 36.954  13.500  13.500  19.710   5.1065  20.999   5.1065  0.24   0.06   -0.68 -0.34  -1.431957      8.028410 
1 1 1 -14 7  30 o 144.571 2.1242 141.151 193.300 193.300 210.559  8.6858  208.077  8.6858  -0.20  -0.05  -0.79 -0.40  0.8582916      4.248322 
1 1 1 -14 7  31 o 62.919  3.7406 55.246  327.300 327.300 31.593   6.5382  48.917   6.5382  0.81   -0.52  -0.05 0.11   -13.76680      7.481257 
1 1 1 -14 7  32 o 56.023  4.3746 46.246  140.800 140.800 33.789   6.9200  29.541   6.9200  -0.18  0.15   -0.02 0.11   3.790806       8.749242 
1 1 1 -14 7  33 o 184.139 2.4579 179.361 199.400 199.400 303.382  12.742  378.738  12.742  -2.44  -0.86  -0.20 -0.16  -20.46175      4.915853 
1 1 1 -14 7  34 o 184.534 2.5240 179.912 184.900 184.900 334.880  13.172  348.577  13.172  -0.34  -0.03  -0.14 -0.02  -3.711182      5.048032 
1 1 1 -14 7  35 o 102.000 3.3882 95.641  328.200 328.200 115.826  9.7357  94.255   9.7357  0.92   -0.57  -0.10 0.20   10.57414       6.776458 
1 1 1 -14 7  36 o 58.683  7.4413 54.696  0.0000  0.0000  35.125   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 7  37 o 126.212 5.3694 123.016 0.0000  0.0000  161.212  13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 7  38 o 59.729  9.4284 53.467  0.0000  0.0000  37.129   11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 7  39 o 79.959  7.9978 76.044  0.0000  0.0000  65.955   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 7  40 o 49.010  13.467 44.376  0.0000  0.0000  27.585   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 7  41 o 42.832  14.831 37.156  0.0000  0.0000  20.474   15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 7  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 7  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 7  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 8  1  o 249.196 2.6679 237.186 337.100 337.100 627.238  18.803  615.593  18.803  0.10   -0.04  -0.03 0.03   2.336441       5.335706 
1 1 1 -14 8  2  o 137.868 1.8640 121.445 243.500 243.500 220.056  7.2063  162.405  7.2063  -2.24  -4.49  0.59  -0.78  20.90792       3.728076 
1 1 1 -14 8  3  o 342.496 3.0398 334.056 177.400 177.400 1186.66  29.446  1161.56  29.446  -0.43  0.02   -0.23 0.02   3.664734       6.079548 
1 1 1 -14 8  4  o 188.957 2.0289 182.653 37.600  37.600  315.933  10.786  400.978  10.786  7.17   5.52   -0.48 -1.82  -22.50366      4.057703 
1 1 1 -14 8  5  o 207.128 2.2165 197.276 16.600  16.600  416.822  12.981  441.829  12.981  1.00   0.30   -0.31 -0.20  -6.036713      4.432936 
1 1 1 -14 8  6  o 65.698  2.7897 46.447  282.600 282.600 31.212   5.0110  57.126   5.0110  0.18   -0.83  0.03  0.01   -19.72205      5.579436 
1 1 1 -14 8  7  o 253.819 2.7392 242.074 179.800 179.800 632.583  19.662  657.065  19.662  -0.66  0.00   -0.28 0.00   -4.822815      5.478415 
1 1 1 -14 8  8  o 535.702 4.7023 522.279 206.800 206.800 2761.36  71.204  2994.50  71.204  -3.02  -1.53  -0.43 -0.58  -21.75940      9.404519 
1 1 1 -14 8  9  o 165.136 1.9385 158.245 43.900  43.900  300.996  9.0199  246.018  9.0199  4.23   4.07   -0.05 -1.40  16.64630       3.877016 
1 1 1 -14 8  10 o 114.966 2.2483 105.994 9.4000  9.4000  139.975  7.3018  124.751  7.3018  1.44   0.24   -0.58 -0.20  6.621056       4.496587 
1 1 1 -14 8  11 o 160.694 1.7545 152.508 281.300 281.300 248.595  7.9699  268.257  7.9699  0.39   -1.96  1.04  0.43   -6.117920      3.508937 
1 1 1 -14 8  12 o 138.199 1.5064 127.794 80.200  80.200  174.097  5.8701  208.793  5.8701  0.38   2.20   0.29  -0.10  -12.55275      3.012787 
1 1 1 -14 8  13 o 96.226  1.4906 74.601  17.600  17.600  90.962   4.0565  94.303   4.0565  0.41   0.13   -0.49 -0.35  -1.735863      2.981283 
1 1 1 -14 8  14 o 163.229 1.4789 156.608 242.500 242.500 275.941  6.8245  257.280  6.8245  -0.47  -0.89  0.17  -0.25  5.715912       2.957740 
1 1 1 -14 8  15 o 241.605 2.0211 233.417 248.000 248.000 620.365  13.792  548.970  13.792  -2.35  -5.81  1.50  -1.45  14.77519       4.042254 
1 1 1 -14 8  16 o 295.644 2.3458 288.016 333.500 333.500 862.469  19.615  887.477  19.615  0.55   -0.27  -0.17 0.22   -4.229309      4.691682 
1 1 1 -14 8  17 o 237.260 2.1421 230.885 50.200  50.200  539.568  14.365  587.865  14.365  1.81   2.18   0.17  -0.92  -10.17805      4.284154 
1 1 1 -14 8  18 o 459.114 4.2782 447.411 144.000 144.000 2222.70  55.503  2012.62  55.503  -2.35  1.70   -0.13 0.40   22.87900       8.556299 
1 1 1 -14 8  19 f 176.391 2.4271 171.888 271.300 271.300 284.817  12.074  339.461  12.074  0.07   -2.84  0.45  0.02   -15.48949      4.854264 
1 1 1 -14 8  20 o 244.629 2.2903 238.451 19.700  19.700  611.011  15.844  587.436  15.844  0.21   0.07   -0.02 -0.02  4.818665       4.580529 
1 1 1 -14 8  21 o 202.008 1.9892 198.112 219.300 219.300 391.576  11.358  425.746  11.358  -3.39  -2.77  -0.65 -3.23  -8.457687      3.978470 
1 1 1 -14 8  22 o 170.224 1.8710 164.907 340.700 340.700 320.754  8.9721  260.860  8.9721  6.08   -2.13  -1.24 0.99   17.59265       3.741973 
1 1 1 -14 8  23 o 295.221 2.6521 287.376 11.100  11.100  941.787  22.096  807.300  22.096  7.39   1.45   -1.56 -0.63  22.77725       5.304277 
1 1 1 -14 8  24 o 37.379  3.9035 23.972  139.500 139.500 10.738   3.9134  18.231   3.9134  -0.47  0.40   -0.01 0.08   -10.50227      7.807045 
1 1 1 -14 8  25 o 311.339 2.7161 303.196 238.600 238.600 1001.20  23.910  942.073  23.910  -0.92  -1.51  0.25  -0.48  9.496063       5.432230 
1 1 1 -14 8  26 o 47.418  3.0607 27.412  179.800 179.800 23.051   4.1043  22.049   4.1043  -0.24  0.00   -0.90 0.01   1.056770       6.121473 
1 1 1 -14 8  27 o 81.268  2.0578 76.036  27.700  27.700  55.169   4.6770  78.077   4.6770  5.69   2.98   -1.48 -2.14  -14.09381      4.115594 
1 1 1 -14 8  28 o 176.774 2.1315 172.212 359.000 359.000 294.267  10.642  332.207  10.642  2.37   -0.04  -0.63 0.02   -10.73140      4.262938 
1 1 1 -14 8  29 o 38.569  4.1612 31.815  357.100 357.100 9.9266   4.1997  21.571   4.1997  0.92   -0.05  -0.10 0.01   -15.59023      8.322426 
1 1 1 -14 8  30 o 38.202  7.3843 25.113  0.0000  0.0000  15.224   5.4405  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 8  31 o 136.807 2.4472 133.100 227.000 227.000 162.644  9.4016  214.377  9.4016  -2.22  -2.38  0.03  -0.48  -18.90727      4.894334 
1 1 1 -14 8  32 o 193.904 2.5193 189.094 208.200 208.200 351.679  13.792  403.412  13.792  -2.24  -1.20  -0.33 -0.51  -13.33981      5.038533 
1 1 1 -14 8  33 o 94.618  3.1501 87.358  204.000 204.000 76.406   8.3517  104.707  8.3517  -1.05  -0.47  -0.08 -0.09  -14.95499      6.300244 
1 1 1 -14 8  34 o 112.834 2.4411 110.030 42.900  42.900  135.918  7.7790  119.883  7.7790  0.44   0.41   -0.01 -0.11  7.105728       4.882226 
1 1 1 -14 8  35 o 139.076 2.6330 135.555 96.000  96.000  165.030  10.261  226.117  10.261  -0.25  2.40   0.20  0.04   -21.96176      5.265939 
1 1 1 -14 8  36 o 61.214  8.1860 56.744  0.0000  0.0000  38.513   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 8  37 o 90.580  5.8746 87.653  0.0000  0.0000  83.326   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 8  38 o 83.191  6.8840 80.747  0.0000  0.0000  70.823   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 8  39 o 109.713 5.6114 106.934 0.0000  0.0000  122.651  12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 8  40 o 86.927  8.0705 82.725  0.0000  0.0000  78.792   14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 8  41 o 64.378  12.569 61.106  0.0000  0.0000  47.008   15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 8  42 o 43.297  15.011 38.917  0.0000  0.0000  21.762   15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 8  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 9  1  o 419.810 3.8926 409.303 146.200 146.200 1832.18  46.197  1700.03  46.197  -1.22  0.81   -0.07 0.18   15.73901       7.785269 
1 1 1 -14 9  2  o 218.965 2.3512 213.445 345.800 345.800 495.280  14.556  464.499  14.556  0.92   -0.23  -0.21 0.11   7.028976       4.702346 
1 1 1 -14 9  3  o 304.803 3.1671 296.987 243.200 243.200 907.807  27.298  952.763  27.298  -0.50  -1.00  0.24  -0.33  -7.374603      6.334232 
1 1 1 -14 9  4  o 151.186 2.0316 142.868 33.600  33.600  223.396  8.6858  234.039  8.6858  0.36   0.24   -0.07 -0.16  -3.519669      4.063221 
1 1 1 -14 9  5  o 410.933 4.1438 400.377 0.6000  0.6000  1731.95  48.154  1653.16  48.154  0.94   0.01   -0.24 -0.00  9.587006       8.287643 
1 1 1 -14 9  6  o 226.760 2.2332 218.831 228.500 228.500 531.599  14.317  497.762  14.317  -0.63  -0.71  0.02  -0.20  7.460861       4.466370 
1 1 1 -14 9  7  o 115.310 1.4633 95.078  169.600 169.600 131.671  4.7724  134.343  4.7724  -0.15  0.03   -0.16 0.06   -1.158859      2.926665 
1 1 1 -14 9  8  o 133.770 1.7038 111.252 240.700 240.700 172.236  6.4428  185.933  6.4428  -0.55  -0.97  0.26  -0.42  -5.119553      3.407514 
1 1 1 -14 9  9  o 280.577 2.7197 273.406 95.400  95.400  818.850  21.571  757.954  21.571  -0.08  0.85   0.09  0.02   10.85190       5.439417 
1 1 1 -14 9  10 o 300.728 2.7047 293.115 259.100 259.100 890.340  23.003  920.550  23.003  -0.20  -1.04  0.62  -0.25  -5.022705      5.409303 
1 1 1 -14 9  11 o 312.634 2.8230 304.710 86.400  86.400  960.924  24.960  996.479  24.960  0.03   0.55   0.14  -0.02  -5.686279      5.646022 
1 1 1 -14 9  12 o 169.798 1.9108 163.850 15.700  15.700  270.405  9.1630  307.152  9.1630  2.61   0.73   -0.60 -0.36  -10.82098      3.821673 
1 1 1 -14 9  13 o 220.901 2.1405 216.017 275.000 275.000 511.888  13.363  465.405  13.363  0.35   -3.99  1.73  0.31   10.52127       4.281066 
1 1 1 -14 9  14 o 198.391 2.2986 192.399 210.900 210.900 439.252  12.838  351.202  12.838  -6.09  -3.64  -0.62 -1.15  22.19131       4.597192 
1 1 1 -14 9  15 o 303.853 2.4156 296.181 261.000 261.000 933.578  20.760  915.348  20.760  -0.04  -0.26  0.10  -0.03  2.999878       4.831298 
1 1 1 -14 9  16 o 199.163 1.8223 193.973 72.000  72.000  410.666  10.261  383.463  10.261  0.30   0.93   0.18  -0.13  6.829269       3.644552 
1 1 1 -14 9  17 o 105.870 1.5555 100.174 108.300 108.300 126.994  4.6292  98.216   4.6292  -1.77  5.34   1.36  1.02   13.59108       3.111065 
1 1 1 -14 9  18 o 123.042 1.7757 116.927 203.800 203.800 126.087  6.1087  179.252  6.1087  -9.31  -4.10  -1.71 -1.88  -21.60427      3.551462 
1 1 1 -14 9  19 o 24.597  4.8760 0.9755  287.700 287.700 4.8201   3.5793  7.6359   3.5793  0.13   -0.41  0.21  0.15   -4.849075      9.751998 
1 1 1 -14 9  20 o 50.484  3.0176 45.020  160.100 160.100 14.317   3.9134  39.993   3.9134  -6.86  2.48   -1.11 0.92   -25.42918      6.035212 
1 1 1 -14 9  21 o 215.654 2.0895 210.187 306.100 306.100 477.098  12.742  454.285  12.742  0.33   -0.45  0.04  0.13   5.289047       4.179019 
1 1 1 -14 9  22 o 248.647 2.2556 241.987 91.800  91.800  584.859  15.844  654.488  15.844  -0.10  3.18   0.69  0.04   -14.00165      4.511213 
1 1 1 -14 9  23 o 89.372  1.9070 81.761  123.600 123.600 78.936   4.8201  80.988   4.8201  -0.08  0.12   0.07  0.17   -1.148094      3.813921 
1 1 1 -14 9  24 o 108.538 1.7725 98.011  186.700 186.700 120.456  5.4405  115.397  5.4405  -0.80  -0.09  -1.34 -0.32  2.330406       3.545042 
1 1 1 -14 9  25 o 171.712 1.8474 167.310 177.200 177.200 297.607  8.9721  292.692  8.9721  -0.14  0.01   -0.11 0.01   1.431335       3.694807 
1 1 1 -14 9  26 o 179.535 2.3198 174.661 343.200 343.200 293.026  11.740  354.160  11.740  4.31   -1.30  -0.80 0.53   -17.02585      4.639541 
1 1 1 -14 9  27 o 260.921 2.5329 254.238 359.200 359.200 636.687  18.660  729.224  18.660  1.96   -0.03  -0.18 0.00   -17.73276      5.065730 
1 1 1 -14 9  28 o 177.702 2.2114 173.200 266.800 266.800 285.056  11.072  349.245  11.072  -0.07  -1.28  0.08  -0.01  -18.06078      4.422829 
1 1 1 -14 9  29 o 23.409  7.8565 3.0744  0.0000  0.0000  5.2019   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 9  30 f 98.280  2.6270 91.786  35.900  35.900  98.550   7.3018  95.210   7.3018  0.20   0.15   -0.12 -0.36  1.699577       5.254099 
1 1 1 -14 9  31 o 105.697 2.5049 102.777 197.800 197.800 88.480   7.3495  138.400  7.3495  -4.23  -1.36  -0.48 -0.34  -23.61446      5.009893 
1 1 1 -14 9  32 f 174.162 2.6255 169.774 198.900 198.900 301.902  12.933  307.057  12.933  -0.08  -0.03  -0.05 -0.04  -1.479721      5.251090 
1 1 1 -14 9  33 o 131.697 2.5156 127.814 151.100 151.100 162.357  9.3539  186.315  9.3539  -0.97  0.54   -0.13 0.21   -9.095657      5.031283 
1 1 1 -14 9  34 o 107.830 2.6138 105.014 78.900  78.900  102.320  7.9222  132.339  7.9222  0.37   1.87   0.30  -0.12  -13.91936      5.227664 
1 1 1 -14 9  35 o 43.744  10.664 34.374  0.0000  0.0000  20.808   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 9  36 o 22.219  9.8512 14.219  0.0000  0.0000  -2.3862  8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 9  37 o 95.973  5.8926 93.543  0.0000  0.0000  93.682   11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 9  38 o 170.822 5.7692 166.498 0.0000  0.0000  297.655  19.710  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 9  39 o 88.831  6.0440 86.334  0.0000  0.0000  80.797   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 9  40 f 77.447  9.5822 75.318  0.0000  0.0000  63.712   14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 9  41 o 77.722  8.6579 72.995  0.0000  0.0000  63.998   13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 9  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 10 1  o 193.309 2.3758 185.980 1.0000  1.0000  390.383  12.981  357.978  12.981  1.31   0.02   -0.32 -0.01  8.381577       4.751663 
1 1 1 -14 10 2  o 307.745 3.3067 299.963 283.400 283.400 968.751  28.778  928.758  28.778  0.24   -0.98  0.40  0.20   6.497711       6.613359 
1 1 1 -14 10 3  o 217.089 2.3396 211.613 335.300 335.300 467.219  14.365  476.143  14.365  0.13   -0.06  -0.04 0.05   -2.055496      4.679148 
1 1 1 -14 10 4  f 335.798 4.3808 327.000 24.700  24.700  1074.13  41.568  1189.24  41.568  1.93   0.88   -0.27 -0.31  -17.13983      8.761664 
1 1 1 -14 10 5  o 126.043 1.5322 107.622 183.100 183.100 175.768  5.4405  142.934  5.4405  -1.28  -0.07  -0.09 -0.01  13.02496       3.064420 
1 1 1 -14 10 6  f 175.817 1.8236 166.075 298.500 298.500 304.432  9.0676  314.168  9.0676  0.30   -0.56  0.31  0.48   -2.768692      3.647165 
1 1 1 -14 10 7  o 118.550 1.3950 112.012 190.300 190.300 138.209  4.6770  142.981  4.6770  -0.50  -0.09  -0.57 -0.22  -2.012817      2.789943 
1 1 1 -14 10 8  o 115.114 1.5393 110.007 56.600  56.600  135.059  5.0110  130.096  5.0110  0.28   0.43   0.22  -0.52  2.155830       3.078511 
1 1 1 -14 10 9  o 189.279 2.0063 182.217 217.000 217.000 348.434  10.738  368.764  10.738  -0.83  -0.63  -0.12 -0.42  -5.370483      4.012662 
1 1 1 -14 10 10 o 195.814 1.9830 190.220 71.600  71.600  368.859  10.977  398.878  10.977  0.48   1.46   0.37  -0.27  -7.665039      3.966040 
1 1 1 -14 10 11 o 344.309 3.2696 335.457 333.300 333.300 1155.69  31.832  1221.07  31.832  1.11   -0.56  -0.19 0.25   -9.494659      6.539186 
1 1 1 -14 10 12 o 134.674 1.7631 130.001 243.500 243.500 203.352  6.6814  160.878  6.6814  -2.89  -5.79  1.07  -1.43  15.76936       3.526155 
1 1 1 -14 10 13 o 84.214  1.8857 76.690  185.900 185.900 84.185   4.4383  58.892   4.4383  -2.69  -0.28  -0.35 -0.07  15.01749       3.771426 
1 1 1 -14 10 14 o 192.730 1.8299 187.955 353.500 353.500 377.784  9.9743  365.710  9.9743  0.36   -0.04  -0.14 0.03   3.132416       3.659854 
1 1 1 -14 10 15 o 107.010 1.4195 98.288  138.200 138.200 111.483  4.2952  117.688  4.2952  -0.32  0.29   -0.03 0.23   -2.898849      2.838967 
1 1 1 -14 10 16 o 100.892 1.6264 96.300  51.500  51.500  128.855  4.5338  78.029   4.5338  6.71   8.44   0.45  -1.96  25.18829       3.252860 
1 1 1 -14 10 17 o 26.565  3.3973 20.429  145.700 145.700 -0.2386  2.8157  15.749   2.8157  -1.66  1.13   -0.04 0.11   -26.17432      6.794638 
1 1 1 -14 10 18 o 87.356  1.8184 81.228  259.000 259.000 71.634   4.4861  81.274   4.4861  -0.20  -1.03  0.39  -0.16  -5.517830      3.636721 
1 1 1 -14 10 19 o 102.283 1.7669 93.297  259.200 259.200 110.147  5.1065  99.409   5.1065  -0.02  -0.10  0.00  -0.00  5.249107       3.533705 
1 1 1 -14 10 20 o 239.593 2.3261 233.425 53.500  53.500  547.204  15.749  603.423  15.749  1.11   1.49   0.10  -0.33  -11.73216      4.652139 
1 1 1 -14 10 21 o 54.974  2.2744 48.352  208.100 208.100 24.530   3.4839  36.604   3.4839  -0.44  -0.23  -0.02 -0.02  -10.98180      4.548845 
1 1 1 -14 10 22 o 50.372  3.0023 45.010  61.500  61.500  20.140   4.1997  31.355   4.1997  0.74   1.36   0.18  -0.28  -11.13242      6.004693 
1 1 1 -14 10 23 o 49.190  2.8705 41.526  237.000 237.000 20.808   3.9611  27.966   3.9611  -0.07  -0.10  0.00  -0.00  -7.276428      5.740992 
1 1 1 -14 10 24 o 143.368 2.0785 139.176 337.000 337.000 186.553  8.3994  226.021  8.3994  2.20   -0.94  -0.27 0.28   -13.76450      4.157037 
1 1 1 -14 10 25 o 112.347 2.1929 104.841 185.500 185.500 128.330  6.9677  124.512  6.9677  -0.25  -0.02  -0.28 -0.05  1.699158       4.385808 
1 1 1 -14 10 26 o 107.341 2.0803 100.227 127.400 127.400 125.132  6.2996  106.043  6.2996  -1.04  1.36   0.14  0.52   8.892029       4.160523 
1 1 1 -14 10 27 o 40.830  4.2241 33.960  186.000 186.000 21.714   4.6292  12.885   4.6292  -0.42  -0.04  -0.04 -0.01  11.32954       8.448296 
1 1 1 -14 10 28 o 76.326  2.6374 71.517  7.9000  7.9000  68.818   5.6314  48.869   5.6314  1.57   0.22   -0.24 -0.07  13.06798       5.274839 
1 1 1 -14 10 29 o 59.355  3.1852 48.694  9.5000  9.5000  43.620   5.2496  28.014   5.2496  1.40   0.23   -0.22 -0.08  13.14619       6.370386 
1 1 1 -14 10 30 o 254.922 2.6657 248.142 154.600 154.600 584.238  19.137  723.974  19.137  -6.58  3.12   -0.78 0.95   -27.40759      5.331418 
1 1 1 -14 10 31 o 28.348  8.6437 22.227  0.0000  0.0000  8.2563   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 10 32 o 66.572  3.5947 62.987  299.300 299.300 53.308   6.6814  36.843   6.6814  0.51   -0.91  0.09  0.14   12.36622       7.189340 
1 1 1 -14 10 33 o 105.469 2.5598 100.983 21.000  21.000  110.481  7.6359  113.106  7.6359  0.13   0.05   -0.16 -0.15  -1.244362      5.119668 
1 1 1 -14 10 34 o 81.775  3.5773 76.689  346.000 346.000 62.614   8.2563  72.779   8.2563  0.77   -0.19  -0.30 0.16   -6.215401      7.154696 
1 1 1 -14 10 35 o 24.858  10.483 19.480  0.0000  0.0000  1.3840   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 10 36 o 33.403  11.382 27.949  0.0000  0.0000  11.263   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 10 37 o 82.883  6.5353 80.057  0.0000  0.0000  70.488   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 10 38 o 85.269  7.3039 83.001  0.0000  0.0000  75.309   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 10 39 o 41.245  12.605 35.094  0.0000  0.0000  19.233   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 10 40 o 61.971  11.899 57.178  0.0000  0.0000  43.715   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 10 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 11 1  o 108.100 1.6234 96.552  357.500 357.500 115.206  4.9633  118.642  4.9633  0.25   -0.01  -0.24 0.02   -1.589340      3.246880 
1 1 1 -14 11 2  f 106.711 1.6293 91.922  8.2000  8.2000  110.195  4.9156  117.735  4.9156  0.55   0.08   -0.24 -0.07  -3.533096      3.258582 
1 1 1 -14 11 3  o 94.927  1.4759 90.305  87.300  87.300  93.062   3.9611  87.287   3.9611  0.05   1.11   1.29  -0.12  3.041611       2.951744 
1 1 1 -14 11 4  o 246.144 3.7349 239.681 148.400 148.400 681.404  25.866  538.089  25.866  -4.24  2.61   -0.28 0.56   29.11209       7.469845 
1 1 1 -14 11 5  o 77.472  1.5700 69.343  47.000  47.000  72.731   3.3884  48.583   3.3884  3.12   3.35   0.06  -0.86  15.58522       3.140062 
1 1 1 -14 11 6  o 163.094 1.9562 155.165 303.300 303.300 256.994  9.0199  275.607  9.0199  0.35   -0.53  0.06  0.13   -5.706024      3.912425 
1 1 1 -14 11 7  o 102.017 1.6784 92.944  311.500 311.500 116.160  4.8201  92.776   4.8201  0.45   -0.51  0.00  0.04   11.46118       3.356806 
1 1 1 -14 11 8  o 130.640 1.5823 125.280 209.400 209.400 153.290  5.8223  189.178  5.8223  -2.44  -1.37  -0.22 -0.36  -13.73561      3.164507 
1 1 1 -14 11 9  f 217.062 2.2641 211.837 216.600 216.600 494.899  13.888  449.036  13.888  -1.96  -1.46  -0.19 -0.65  10.56447       4.528119 
1 1 1 -14 11 10 o 155.711 1.7230 151.621 22.200  22.200  245.493  7.5881  239.766  7.5881  0.25   0.10   -0.16 -0.15  1.838943       3.446053 
1 1 1 -14 11 11 o 161.749 1.8782 152.854 65.000  65.000  254.894  8.5903  268.878  8.5903  0.56   1.21   0.72  -0.86  -4.322479      3.756380 
1 1 1 -14 11 12 o 296.733 2.8264 289.245 78.600  78.600  867.338  23.719  897.165  23.719  0.07   0.35   0.08  -0.03  -5.026001      5.652741 
1 1 1 -14 11 13 o 125.742 1.5742 121.632 118.600 118.600 145.081  5.5837  171.902  5.5837  -1.54  2.83   0.53  0.83   -10.66511      3.148487 
1 1 1 -14 11 14 o 62.128  1.7925 54.027  206.700 206.700 39.038   3.1498  38.227   3.1498  -0.04  -0.02  -0.03 -0.04  0.6529312      3.585076 
1 1 1 -14 11 15 o 150.104 1.7987 144.306 223.000 223.000 222.442  7.6359  228.598  7.6359  -0.33  -0.30  -0.04 -0.55  -2.050705      3.597329 
1 1 1 -14 11 16 o 287.052 2.7767 279.738 82.100  82.100  864.474  22.526  787.877  22.526  0.24   1.70   0.25  -0.07  13.34204       5.553360 
1 1 1 -14 11 17 o 188.881 2.0244 182.954 100.800 100.800 408.184  10.738  309.586  10.738  -1.85  9.70   1.65  0.65   26.10054       4.048826 
1 1 1 -14 11 18 o 150.943 1.9343 146.772 198.500 198.500 222.871  8.2563  233.371  8.2563  -0.34  -0.11  -0.10 -0.08  -3.477905      3.868503 
1 1 1 -14 11 19 o 130.459 1.9756 126.851 322.800 322.800 151.428  7.2541  190.467  7.2541  2.63   -1.99  -0.16 0.57   -14.96190      3.951258 
1 1 1 -14 11 20 o 174.943 2.1133 170.664 92.500  92.500  295.126  10.452  317.986  10.452  -0.08  1.71   0.88  0.08   -6.533508      4.226671 
1 1 1 -14 11 21 o 60.883  2.1923 50.322  63.400  63.400  34.934   3.7702  39.372   3.7702  0.21   0.41   0.13  -0.17  -3.644955      4.384648 
1 1 1 -14 11 22 o 124.685 1.9443 120.838 47.100  47.100  138.734  6.8245  173.525  6.8245  2.58   2.78   0.07  -0.89  -13.95154      3.888535 
1 1 1 -14 11 23 o 98.807  2.0493 92.568  329.600 329.600 98.789   5.7269  96.737   5.7269  0.06   -0.03  -0.03 0.05   1.038460       4.098570 
1 1 1 -14 11 24 o 130.599 1.8994 125.910 148.900 148.900 173.572  7.0154  167.989  7.0154  -0.36  0.22   -0.26 0.49   2.137741       3.798765 
1 1 1 -14 11 25 o 307.168 2.7576 299.415 198.400 198.400 940.451  23.957  951.809  23.957  -0.12  -0.04  -0.07 -0.05  -1.848877      5.515140 
1 1 1 -14 11 26 o 74.870  2.2763 67.343  238.300 238.300 55.455   4.8201  56.887   4.8201  -0.07  -0.11  0.13  -0.26  -0.9561386     4.552635 
1 1 1 -14 11 27 o 89.342  2.6484 85.114  314.600 314.600 85.474   6.6814  74.831   6.6814  0.48   -0.49  0.00  0.23   5.956017       5.296849 
1 1 1 -14 11 28 o 160.849 2.2116 156.989 181.100 181.100 233.514  10.022  286.535  10.022  -3.94  -0.08  -0.87 -0.03  -16.48178      4.423184 
1 1 1 -14 11 29 o 113.003 2.3451 108.188 299.000 299.000 132.100  7.4927  124.130  7.4927  0.19   -0.35  0.11  0.17   3.526405       4.690177 
1 1 1 -14 11 30 o 72.857  3.0333 69.043  205.600 205.600 36.318   5.9655  73.686   5.9655  -1.35  -0.64  -0.04 -0.05  -25.64458      6.066617 
1 1 1 -14 11 31 o 145.275 2.5908 141.618 323.900 323.900 188.892  10.595  236.568  10.595  0.89   -0.65  -0.02 0.07   -16.40900      5.181590 
1 1 1 -14 11 32 o 54.555  6.3860 45.255  0.0000  0.0000  30.257   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 11 33 o 61.174  5.0709 57.653  0.0000  0.0000  37.845   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 11 34 o 83.510  5.5719 79.475  0.0000  0.0000  70.823   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 11 35 o 55.989  8.3533 44.368  0.0000  0.0000  32.548   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 11 36 f 60.134  7.4998 55.218  0.0000  0.0000  37.416   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 11 37 o 22.569  10.271 6.3040  0.0000  0.0000  -4.8679  10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 11 38 o 63.572  9.9468 59.661  0.0000  0.0000  43.238   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 11 39 f 90.259  6.9794 87.973  0.0000  0.0000  84.615   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 11 40 o 67.703  10.785 63.870  0.0000  0.0000  50.253   14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 12 1  o 130.782 1.6348 125.875 279.100 279.100 150.856  6.0132  192.710  6.0132  1.11   -6.91  2.00  0.66   -16.00143      3.269524 
1 1 1 -14 12 2  o 323.211 3.1897 315.052 303.000 303.000 1046.49  29.159  1047.69  29.159  0.01   -0.02  0.11  0.24   -0.1845398     6.379363 
1 1 1 -14 12 3  o 113.282 1.5188 108.583 295.200 295.200 108.715  4.8201  149.710  4.8201  3.44   -7.31  1.35  1.63   -18.09427      3.037691 
1 1 1 -14 12 4  o 194.482 3.4420 189.681 153.300 153.300 406.323  18.899  353.158  18.899  -1.92  0.97   -0.30 0.40   13.66823       6.884021 
1 1 1 -14 12 5  o 236.625 2.4675 230.576 80.300  80.300  551.643  16.513  569.873  16.513  0.05   0.32   0.10  -0.03  -3.852219      4.934927 
1 1 1 -14 12 6  o 132.090 1.5717 127.203 290.800 290.800 169.277  5.8701  179.967  5.8701  0.09   -0.23  0.03  0.03   -4.046555      3.143480 
1 1 1 -14 12 7  o 143.899 1.7719 141.075 307.400 307.400 216.763  7.2063  197.912  7.2063  1.99   -2.61  0.76  2.78   6.550079       3.543880 
1 1 1 -14 12 8  o 110.847 1.5422 105.771 143.000 143.000 112.008  4.8201  134.391  4.8201  -1.58  1.19   -0.11 0.39   -10.09617      3.084404 
1 1 1 -14 12 9  o 136.599 1.7875 127.878 132.300 132.300 165.937  6.8723  208.793  6.8723  -3.66  4.02   0.13  1.38   -15.68683      3.575075 
1 1 1 -14 12 10 o 178.889 1.9823 174.960 78.200  78.200  306.055  10.022  334.975  10.022  0.43   2.06   0.76  -0.33  -8.083435      3.964517 
1 1 1 -14 12 11 o 129.236 1.6062 125.197 137.200 137.200 170.661  5.8701  163.646  5.8701  -0.31  0.29   -0.02 0.27   2.714211       3.212306 
1 1 1 -14 12 12 o 149.689 1.8537 145.885 33.400  33.400  205.595  7.8267  243.775  7.8267  2.06   1.36   -0.17 -0.40  -12.75284      3.707303 
1 1 1 -14 12 13 o 225.180 2.3808 219.012 294.400 294.400 468.746  15.129  548.588  15.129  2.24   -4.93  0.86  0.98   -17.72855      4.761689 
1 1 1 -14 12 14 o 129.453 1.7469 124.898 76.600  76.600  192.519  6.3473  144.652  6.3473  1.27   5.29   0.88  -0.45  18.48827       3.493709 
1 1 1 -14 12 15 o 132.091 1.7991 128.387 89.400  89.400  208.841  6.6336  143.506  6.6336  0.06   5.43   0.56  -0.01  24.73071       3.598157 
1 1 1 -14 12 16 o 148.558 1.7386 144.106 242.900 242.900 212.897  7.3018  229.028  7.3018  -0.92  -1.81  0.93  -1.29  -5.429123      3.477253 
1 1 1 -14 12 17 o 78.389  1.7656 70.227  66.600  66.600  59.751   3.9134  63.282   3.9134  0.13   0.30   0.16  -0.18  -2.252617      3.531168 
1 1 1 -14 12 18 f 118.633 1.8632 113.822 250.100 250.100 141.359  6.2519  140.404  6.2519  -0.01  -0.03  0.07  -0.06  0.4022903      3.726412 
1 1 1 -14 12 19 o 279.257 2.9623 272.486 64.000  64.000  752.179  23.385  812.168  23.385  1.02   2.10   0.50  -0.64  -10.74084      5.924551 
1 1 1 -14 12 20 o 190.756 1.9947 185.636 73.900  73.900  317.270  10.690  414.674  10.690  2.36   8.21   1.17  -0.73  -25.53127      3.989439 
1 1 1 -14 12 21 o 114.225 1.7774 109.950 110.600 110.600 119.787  5.7269  141.884  5.7269  -0.35  0.94   0.09  0.08   -9.672279      3.554774 
1 1 1 -14 12 22 o 149.840 2.0385 146.086 113.500 113.500 220.247  8.6381  229.505  8.6381  -0.12  0.27   0.09  0.09   -3.089447      4.077013 
1 1 1 -14 12 23 o 174.576 2.0501 170.317 207.100 207.100 293.933  10.118  316.745  10.118  -1.00  -0.51  -0.25 -0.35  -6.533585      4.100167 
1 1 1 -14 12 24 o 79.704  2.0959 73.007  249.800 249.800 63.044   4.7247  64.237   4.7247  -0.05  -0.13  0.36  -0.30  -0.7484589     4.191712 
1 1 1 -14 12 25 o 64.946  3.0341 60.038  213.100 213.100 30.782   5.3928  55.742   5.3928  -1.04  -0.68  -0.03 -0.08  -19.21586      6.068243 
1 1 1 -14 12 26 o 101.052 2.2675 97.468  270.600 270.600 89.960   6.4428  115.588  6.4428  0.02   -1.97  0.37  0.01   -12.68048      4.534992 
1 1 1 -14 12 27 o 125.706 2.1881 122.520 343.100 343.100 155.962  7.7790  160.926  7.7790  0.05   -0.02  -0.01 0.01   -1.974174      4.376162 
1 1 1 -14 12 28 o 46.925  3.6016 35.343  28.400  28.400  20.760   4.7724  23.671   4.7724  0.02   0.01   -0.00 -0.00  -3.101933      7.203263 
1 1 1 -14 12 29 o 119.892 2.4347 116.882 308.200 308.200 143.650  8.2563  145.033  8.2563  0.03   -0.04  0.03  0.10   -0.5771790     4.869469 
1 1 1 -14 12 30 o 74.960  2.9490 70.561  254.800 254.800 57.412   6.2519  55.742   6.2519  -0.03  -0.10  0.16  -0.09  1.114159       5.897909 
1 1 1 -14 12 31 f 45.464  6.5083 39.966  0.0000  0.0000  21.046   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 12 32 o 24.800  9.4143 17.368  0.0000  0.0000  4.7724   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 12 33 o 129.602 2.9444 126.264 37.000  37.000  162.166  10.786  176.818  10.786  0.41   0.31   -0.04 -0.13  -5.652420      5.888843 
1 1 1 -14 12 34 o 77.713  6.1104 73.745  0.0000  0.0000  61.755   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 12 35 f 53.177  8.1669 49.786  0.0000  0.0000  29.493   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 12 36 o 54.965  8.5089 49.955  0.0000  0.0000  31.689   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 12 37 o 28.457  11.905 19.832  0.0000  0.0000  3.6748   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 12 38 o 31.046  12.547 20.952  0.0000  0.0000  6.8245   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 12 39 o 55.387  13.502 44.464  0.0000  0.0000  36.700   14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 13 1  o 46.521  2.0133 42.665  131.400 131.400 31.593   2.4817  13.601   2.4817  -4.24  4.80   0.17  1.34   19.33765       4.026629 
1 1 1 -14 13 2  o 165.793 1.9097 158.614 334.100 334.100 249.454  8.9244  302.093  8.9244  3.65   -1.77  -0.48 0.61   -15.87509      3.819366 
1 1 1 -14 13 3  o 52.183  1.6168 42.771  194.600 194.600 27.012   2.3862  27.489   2.3862  -0.08  -0.02  -0.31 -0.17  -0.4572792     3.233526 
1 1 1 -14 13 4  o 378.996 5.3664 369.450 78.700  78.700  1405.90  57.508  1489.99  57.508  0.14   0.70   0.14  -0.06  -11.09378      10.73284 
1 1 1 -14 13 5  o 120.773 1.5650 118.024 145.200 145.200 124.083  5.2974  169.611  5.2974  -9.41  6.54   -1.38 3.73   -18.84882      3.130004 
1 1 1 -14 13 6  o 154.272 1.8376 148.434 123.500 123.500 234.373  8.0176  242.104  8.0176  -0.60  0.90   0.86  2.02   -2.505737      3.675262 
1 1 1 -14 13 7  o 271.318 2.6339 264.265 296.600 296.600 781.005  20.187  695.435  20.187  1.65   -3.31  0.50  0.67   15.76920       5.267862 
1 1 1 -14 13 8  o 189.605 2.1459 184.587 173.400 173.400 346.000  11.502  374.252  11.502  -1.33  0.15   -0.41 0.10   -7.450409      4.291821 
1 1 1 -14 13 9  o 122.297 1.6716 118.707 342.700 342.700 118.738  5.6792  184.215  5.6792  11.50  -3.57  -1.85 1.28   -26.76996      3.343295 
1 1 1 -14 13 10 o 108.967 1.5255 105.797 95.700  95.700  133.341  4.6770  105.136  4.6770  -0.50  4.97   1.56  0.31   12.94193       3.051064 
1 1 1 -14 13 11 o 155.603 1.9411 150.231 144.900 144.900 296.510  8.3994  193.712  8.3994  -12.47 8.78   -0.87 2.43   33.03200       3.882129 
1 1 1 -14 13 12 o 142.191 1.8104 137.741 109.800 109.800 223.015  7.2541  182.736  7.2541  -1.41  3.91   0.77  0.64   14.16379       3.620862 
1 1 1 -14 13 13 o 94.113  1.6688 88.709  42.300  42.300  92.967   4.4383  84.424   4.4383  0.39   0.36   -0.01 -0.15  4.538513       3.337620 
1 1 1 -14 13 14 o 67.761  1.9945 58.073  219.300 219.300 48.631   3.8179  43.381   3.8179  -0.08  -0.06  -0.00 -0.01  3.873680       3.989038 
1 1 1 -14 13 15 o 241.624 2.7730 235.860 342.400 342.400 600.655  18.946  569.826  18.946  1.25   -0.40  -0.55 0.39   6.379700       5.546084 
1 1 1 -14 13 16 f 23.098  6.6589 8.9785  0.0000  0.0000  5.4883   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 13 17 o 130.714 1.9495 125.918 117.900 117.900 167.559  7.2063  174.622  7.2063  -0.16  0.31   0.11  0.17   -2.701767      3.898943 
1 1 1 -14 13 18 o 117.283 2.0476 113.228 277.700 277.700 148.756  6.7768  127.137  6.7768  0.30   -2.26  0.74  0.20   9.216583       4.095255 
1 1 1 -14 13 19 o 260.733 2.6866 254.133 254.100 254.100 703.119  19.805  660.263  19.805  -0.17  -0.61  0.09  -0.05  8.218445       5.373249 
1 1 1 -14 13 20 o 204.535 2.3029 199.289 98.500  98.500  403.221  13.315  435.387  13.315  -0.15  0.97   0.23  0.07   -7.863220      4.605746 
1 1 1 -14 13 21 o 237.201 2.6533 231.207 0.0000  0.0000  564.146  17.801  564.146  17.801  -0.00  -0.00  -0.04 -0.06  0.000000       5.306590 
1 1 1 -14 13 22 o 58.444  3.1058 53.607  298.700 298.700 24.817   4.9633  45.290   4.9633  0.89   -1.63  0.12  0.19   -17.51551      6.211535 
1 1 1 -14 13 23 o 111.033 2.0693 106.071 248.500 248.500 116.447  6.4905  130.812  6.4905  -0.51  -1.28  0.48  -0.45  -6.468773      4.138679 
1 1 1 -14 13 24 f 100.079 1.9991 94.739  293.000 293.000 82.372   5.5837  120.121  5.5837  2.20   -5.19  0.89  0.92   -18.86005      3.998157 
1 1 1 -14 13 25 o 23.014  8.0896 9.6839  0.0000  0.0000  4.7724   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 13 26 o 39.251  5.6538 30.440  0.0000  0.0000  15.558   4.4383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 13 27 o 101.130 2.2363 96.929  53.500  53.500  99.839   6.3950  105.470  6.3950  0.32   0.43   0.16  -0.53  -2.784256      4.472697 
1 1 1 -14 13 28 o 63.386  3.2306 56.447  311.400 311.400 50.206   5.6792  31.832   5.6792  1.42   -1.61  0.06  0.45   14.49356       6.461156 
1 1 1 -14 13 29 o 84.427  3.1245 82.063  66.000  66.000  55.789   7.3018  89.960   7.3018  1.55   3.48   0.42  -0.47  -20.23671      6.249039 
1 1 1 -14 13 30 o 83.431  2.6584 79.997  299.300 299.300 76.883   6.2519  63.568   6.2519  0.47   -0.84  0.11  0.19   7.979622       5.316858 
1 1 1 -14 13 31 f 52.566  6.4914 48.173  0.0000  0.0000  28.205   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 13 32 o 140.464 2.8830 136.924 319.600 319.600 197.530  11.454  200.918  11.454  0.06   -0.05  -0.01 0.06   -1.206146      5.766090 
1 1 1 -14 13 33 o 83.955  5.4287 80.376  0.0000  0.0000  71.777   9.1153  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 13 34 o 38.135  11.326 32.276  0.0000  0.0000  16.178   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 13 35 o 155.249 5.3027 151.317 0.0000  0.0000  245.827  16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 13 36 o 23.773  10.351 12.621  0.0000  0.0000  -0.1432  9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 13 37 o 47.495  11.134 41.932  0.0000  0.0000  25.676   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 14 1  o 78.144  1.5332 71.189  28.200  28.200  62.041   3.3884  60.180   3.3884  0.31   0.17   -0.51 -0.77  1.190903       3.066351 
1 1 1 -14 14 2  o 144.672 1.9361 140.447 318.200 318.200 211.275  7.9222  207.791  7.9222  0.34   -0.31  -0.19 1.74   1.204071       3.872198 
1 1 1 -14 14 3  o 172.176 2.0190 168.164 160.900 160.900 291.642  9.8312  301.998  9.8312  -0.71  0.25   -0.61 0.48   -3.007416      4.038013 
1 1 1 -14 14 4  o 51.924  1.8596 46.015  128.900 128.900 24.292   2.7203  29.828   2.7203  -0.72  0.89   0.11  0.53   -5.330807      3.719139 
1 1 1 -14 14 5  o 149.449 1.7693 145.145 97.700  97.700  199.582  7.4450  248.881  7.4450  -0.57  4.24   0.74  0.20   -16.49359      3.538665 
1 1 1 -14 14 6  o 152.957 1.9038 149.236 109.900 109.900 256.899  8.2085  212.563  8.2085  -1.26  3.48   0.60  0.50   14.49281       3.807530 
1 1 1 -14 14 7  o 39.473  2.2233 27.180  209.400 209.400 15.988   2.4817  15.224   2.4817  -0.10  -0.06  -0.10 -0.17  0.9672356      4.446601 
1 1 1 -14 14 8  o 316.112 3.1845 308.580 116.800 116.800 1054.94  28.444  950.902  28.444  -2.28  4.50   1.03  1.40   16.45593       6.368968 
1 1 1 -14 14 9  o 57.439  1.8819 43.790  315.200 315.200 31.355   3.0543  34.743   3.0543  0.49   -0.49  -0.01 0.65   -2.949551      3.763757 
1 1 1 -14 14 10 o 232.599 2.4711 226.506 335.300 335.300 504.300  16.226  581.041  16.226  2.72   -1.25  -0.31 0.36   -16.49628      4.942117 
1 1 1 -14 14 11 o 68.604  1.7021 62.529  291.700 291.700 42.999   3.2930  51.399   3.2930  0.38   -0.97  0.24  0.22   -6.121719      3.404257 
1 1 1 -14 14 12 o 228.551 2.4734 223.012 278.600 278.600 531.980  15.988  514.847  15.988  0.12   -0.80  0.64  0.20   3.748138       4.946832 
1 1 1 -14 14 13 o 155.538 1.8124 151.570 356.300 356.300 250.504  7.9699  233.991  7.9699  0.95   -0.06  -0.37 0.05   5.308212       3.624870 
1 1 1 -14 14 14 o 56.842  2.4495 54.346  323.600 323.600 55.789   3.3884  15.272   3.3884  8.46   -6.24  -0.37 1.19   35.64087       4.898968 
1 1 1 -14 14 15 o 87.452  2.1111 80.237  324.900 324.900 84.519   5.2019  69.057   5.2019  1.47   -1.03  -0.21 0.57   8.840614       4.222249 
1 1 1 -14 14 16 o 72.008  2.3664 66.361  167.500 167.500 40.709   4.7247  64.571   4.7247  -2.22  0.49   -0.27 0.13   -16.56897      4.732796 
1 1 1 -14 14 17 o 123.932 2.1439 119.200 63.700  63.700  140.500  7.4927  167.798  7.4927  0.66   1.34   0.17  -0.22  -11.01339      4.287716 
1 1 1 -14 14 18 o 83.354  2.4525 76.949  2.3000  2.3000  65.621   5.7746  73.781   5.7746  0.45   0.02   -0.14 -0.01  -4.895279      4.905051 
1 1 1 -14 14 19 o 129.454 2.2418 125.825 166.700 166.700 189.465  8.1608  147.706  8.1608  -3.08  0.73   -0.53 0.26   16.12868       4.483651 
1 1 1 -14 14 20 o 92.698  2.4474 88.338  158.700 158.700 94.541   6.3950  78.172   6.3950  -1.09  0.43   -0.21 0.19   8.829399       4.894795 
1 1 1 -14 14 21 o 70.108  3.5878 64.276  103.400 103.400 59.416   7.0154  40.422   7.0154  -0.48  2.03   0.49  0.25   13.54634       7.175645 
1 1 1 -14 14 22 f 97.642  3.0794 91.616  266.600 266.600 90.676   8.4949  101.127  8.4949  -0.04  -0.61  0.25  -0.03  -5.351997      6.158805 
1 1 1 -14 14 23 o 123.035 2.4700 118.232 233.400 233.400 145.893  8.5903  158.062  8.5903  -0.40  -0.54  0.09  -0.29  -4.945572      4.940012 
1 1 1 -14 14 24 o 134.152 2.0755 130.706 57.600  57.600  183.260  7.8745  177.725  7.8745  0.10   0.16   0.05  -0.11  2.063324       4.150967 
1 1 1 -14 14 25 o 66.348  2.7232 60.420  284.600 284.600 57.364   4.9633  32.834   4.9633  0.83   -3.19  0.49  0.27   18.48609       5.446482 
1 1 1 -14 14 26 o 28.151  7.2479 18.718  0.0000  0.0000  8.3994   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 14 27 o 62.956  3.5782 60.217  91.000  91.000  24.435   5.9178  59.464   5.9178  -0.09  5.16   0.72  0.03   -27.82040      7.156339 
1 1 1 -14 14 28 o 53.172  4.8018 49.272  0.0000  0.0000  28.587   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 14 29 o 111.114 2.3719 108.291 239.600 239.600 117.115  7.4450  131.384  7.4450  -0.18  -0.30  0.02  -0.04  -6.421097      4.743743 
1 1 1 -14 14 30 o 41.578  6.4279 37.079  0.0000  0.0000  17.706   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 14 31 o 41.607  5.2763 25.555  0.0000  0.0000  17.610   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 14 32 o 118.338 4.4362 115.341 0.0000  0.0000  141.931  10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 14 33 o 73.600  5.2847 69.079  0.0000  0.0000  55.217   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 14 34 o 89.167  5.5663 86.909  0.0000  0.0000  81.465   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 14 35 o 33.442  11.352 25.550  0.0000  0.0000  11.931   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 15 1  o 123.176 1.6924 118.367 198.400 198.400 135.775  5.8701  168.848  5.8701  -2.03  -0.68  -0.23 -0.17  -13.42506      3.384845 
1 1 1 -14 15 2  o 165.952 1.8509 161.572 298.500 298.500 268.687  8.6858  282.813  8.6858  0.31   -0.58  0.15  0.23   -4.256149      3.701852 
1 1 1 -14 15 3  o 155.602 1.9848 151.417 218.800 218.800 236.711  8.7335  248.213  8.7335  -0.19  -0.15  -0.01 -0.05  -3.695816      3.969640 
1 1 1 -14 15 4  o 139.376 2.0712 136.387 173.100 173.100 201.825  8.1608  187.365  8.1608  -1.69  0.21   -1.32 0.33   5.187531       4.142437 
1 1 1 -14 15 5  o 250.780 2.7721 244.429 96.700  96.700  624.899  19.662  636.067  19.662  -0.01  0.07   0.01  0.00   -2.226532      5.544211 
1 1 1 -14 15 6  o 119.400 1.6988 115.617 14.800  14.800  133.102  5.7269  152.622  5.7269  1.69   0.45   -0.45 -0.26  -8.173836      3.397522 
1 1 1 -14 15 7  o 266.815 2.8988 259.979 350.300 350.300 680.211  21.858  748.170  21.858  1.34   -0.23  -0.18 0.06   -12.73523      5.797604 
1 1 1 -14 15 8  o 69.847  1.7692 52.809  11.600  11.600  53.499   3.4839  44.383   3.4839  0.49   0.10   -0.07 -0.03  6.525146       3.538483 
1 1 1 -14 15 9  o 160.887 1.9971 156.536 149.700 149.700 279.520  9.0676  239.623  9.0676  -2.35  1.37   -0.34 0.60   12.39917       3.994131 
1 1 1 -14 15 10 f 136.340 1.7904 132.407 186.100 186.100 165.937  6.8723  207.409  6.8723  -3.42  -0.37  -0.68 -0.15  -15.20912      3.580878 
1 1 1 -14 15 11 o 106.319 1.6685 101.879 209.000 209.000 106.616  5.0110  119.883  5.0110  -0.16  -0.09  -0.01 -0.01  -6.239372      3.337039 
1 1 1 -14 15 12 o 238.179 2.5008 232.203 332.700 332.700 572.832  16.847  564.337  16.847  0.31   -0.16  -0.36 0.51   1.783295       5.001530 
1 1 1 -14 15 13 o 206.662 2.3638 201.272 148.500 148.500 398.878  13.792  458.103  13.792  -2.96  1.82   -0.42 0.83   -14.32910      4.727623 
1 1 1 -14 15 14 o 57.761  2.5667 51.571  84.800  84.800  28.253   4.1520  39.086   4.1520  0.09   0.99   0.19  -0.03  -9.377701      5.133366 
1 1 1 -14 15 15 o 201.147 2.5334 196.075 123.900 123.900 402.219  14.413  409.186  14.413  -0.08  0.13   0.05  0.12   -1.731995      5.066741 
1 1 1 -14 15 16 o 107.142 2.0631 103.839 350.100 350.100 113.917  6.2519  116.113  6.2519  0.23   -0.04  -0.73 0.26   -1.024490      4.126190 
1 1 1 -14 15 17 o 171.511 2.3046 166.945 338.600 338.600 279.234  11.167  311.018  11.167  1.77   -0.70  -0.48 0.45   -9.265961      4.609169 
1 1 1 -14 15 18 o 163.589 2.3485 159.062 137.900 137.900 293.073  10.833  244.777  10.833  -2.24  2.02   -0.07 0.66   14.76166       4.697019 
1 1 1 -14 15 19 o 202.441 2.7238 197.198 134.100 134.100 445.361  15.558  378.977  15.558  -1.42  1.46   0.01  0.27   16.39594       5.447662 
1 1 1 -14 15 20 o 86.165  2.7261 82.468  57.100  57.100  86.333   6.5859  63.664   6.5859  0.64   0.98   0.06  -0.13  13.15433       5.452160 
1 1 1 -14 15 21 o 102.884 2.6076 99.326  184.800 184.800 106.282  7.5881  106.377  7.5881  -0.01  -0.00  -0.35 -0.06  -0.4638672E-01 5.215222 
1 1 1 -14 15 22 o 120.793 2.8924 117.529 352.300 352.300 151.142  9.8789  142.504  9.8789  0.26   -0.03  -0.09 0.03   3.575577       5.784891 
1 1 1 -14 15 23 o 31.069  6.4377 25.779  0.0000  0.0000  10.165   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 15 24 o 20.795  8.3042 7.4621  0.0000  0.0000  2.3862   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 15 25 o 68.068  3.7510 62.167  0.0000  0.0000  46.626   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 15 26 o 70.305  2.7737 67.682  92.200  92.200  44.288   5.4883  55.646   5.4883  -0.03  0.83   0.16  0.01   -8.077950      5.547380 
1 1 1 -14 15 27 o 96.784  2.5410 93.912  18.700  18.700  83.613   6.9200  105.613  6.9200  1.78   0.60   -0.31 -0.24  -11.36588      5.081977 
1 1 1 -14 15 28 o 42.794  5.9664 35.841  0.0000  0.0000  18.708   5.1065  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 15 29 o 70.357  3.0996 67.761  319.600 319.600 36.413   5.9655  65.907   5.9655  2.05   -1.74  -0.05 0.29   -20.95994      6.199211 
1 1 1 -14 15 30 o 35.533  8.7715 29.213  0.0000  0.0000  13.792   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 15 31 o 141.940 4.3709 138.346 0.0000  0.0000  204.164  12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 15 32 o 109.857 4.3008 107.077 0.0000  0.0000  122.460  9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 15 33 o 147.337 5.0530 143.607 0.0000  0.0000  221.488  14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 15 34 o 84.013  6.0782 ?       ?       ?       72.875   10.213  ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -14 16 1  o 177.898 2.2113 173.580 263.900 263.900 304.146  11.120  330.203  11.120  -0.12  -1.15  0.37  -0.08  -7.323700      4.422665 
1 1 1 -14 16 2  o 195.671 2.1837 190.570 68.400  68.400  364.851  12.074  402.696  12.074  0.58   1.46   0.29  -0.27  -9.670609      4.367306 
1 1 1 -14 16 3  o 216.505 2.3458 210.938 209.300 209.300 472.946  14.365  466.455  14.365  -0.15  -0.08  -0.10 -0.17  1.498917       4.691679 
1 1 1 -14 16 4  o 88.649  1.9225 81.961  246.100 246.100 79.651   4.8201  77.743   4.8201  -0.07  -0.16  0.26  -0.28  1.076706       3.844991 
1 1 1 -14 16 5  o 285.632 2.9832 278.505 237.000 237.000 822.477  24.101  814.745  24.101  -0.12  -0.18  0.20  -0.45  1.353363       5.966386 
1 1 1 -14 16 6  o 20.822  4.1920 8.2403  255.700 255.700 2.9112   2.6725  5.9178   2.6725  -0.13  -0.50  0.19  -0.10  -5.910419      8.383955 
1 1 1 -14 16 7  o 122.853 1.6646 107.682 278.900 278.900 161.260  5.7746  141.263  5.7746  0.06   -0.39  0.03  0.01   8.138336       3.329175 
1 1 1 -14 16 8  o 101.038 1.7194 97.116  65.500  65.500  118.976  4.8679  86.715   4.8679  2.14   4.68   0.90  -1.04  15.96510       3.438827 
1 1 1 -14 16 9  o 154.898 2.0045 150.934 208.100 208.100 236.139  8.7812  244.586  8.7812  -0.22  -0.12  -0.06 -0.10  -2.726685      4.009083 
1 1 1 -14 16 10 o 207.221 2.4350 201.939 136.100 136.100 422.024  14.269  439.109  14.269  -0.22  0.21   -0.00 0.09   -4.122467      4.869955 
1 1 1 -14 16 11 f 122.658 1.8571 119.537 325.300 325.300 151.190  6.4428  150.188  6.4428  0.02   -0.01  -0.01 0.03   0.4085159      3.714171 
1 1 1 -14 16 12 o 140.181 1.8670 137.279 80.400  80.400  188.271  7.3972  205.595  7.3972  0.31   1.82   1.16  -0.40  -6.179108      3.734069 
1 1 1 -14 16 13 o 61.954  2.3890 57.657  242.900 242.900 44.383   4.1520  33.025   4.1520  -0.10  -0.19  0.01  -0.01  9.166710       4.777928 
1 1 1 -14 16 14 o 165.079 2.1883 160.926 215.000 215.000 282.527  10.213  264.057  10.213  -0.46  -0.32  -0.05 -0.14  5.594070       4.376551 
1 1 1 -14 16 15 o 118.143 1.8857 114.987 298.500 298.500 136.252  6.2996  143.506  6.2996  0.13   -0.24  0.06  0.09   -3.070038      3.771366 
1 1 1 -14 16 16 o 158.999 2.2608 154.882 111.500 111.500 259.333  10.165  247.879  10.165  -0.25  0.63   0.40  0.37   3.601837       4.521604 
1 1 1 -14 16 17 o 92.234  2.6543 88.502  296.800 296.800 81.942   6.9200  89.053   6.9200  0.14   -0.28  0.07  0.09   -3.854828      5.308671 
1 1 1 -14 16 18 o 70.161  3.1548 64.764  95.700  95.700  60.514   6.1564  39.706   6.1564  -0.09  0.94   0.08  0.02   14.82859       6.309672 
1 1 1 -14 16 19 o 192.762 2.6175 187.884 230.800 230.800 367.046  14.269  379.979  14.269  -0.07  -0.09  0.00  -0.02  -3.354721      5.235054 
1 1 1 -14 16 20 o 97.281  3.1442 94.278  312.900 312.900 101.557  8.6381  89.435   8.6381  0.41   -0.44  0.01  0.19   6.230370       6.288425 
1 1 1 -14 16 21 o 90.370  2.7646 86.402  1.3000  1.3000  85.092   7.0632  79.365   7.0632  0.27   0.01   -0.11 -0.00  3.168587       5.529193 
1 1 1 -14 16 22 o 145.686 2.8510 142.026 133.600 133.600 205.023  11.740  222.776  11.740  -0.53  0.55   0.01  0.25   -6.093033      5.701976 
1 1 1 -14 16 23 o 73.833  3.6844 70.573  0.0000  0.0000  54.883   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 16 24 o 71.280  4.1845 65.072  0.0000  0.0000  51.256   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 16 25 o 78.224  3.4165 74.530  0.0000  0.0000  61.612   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 16 26 o 117.626 3.2458 114.647 0.0000  0.0000  139.259  7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 16 27 o 67.092  4.3035 63.268  0.0000  0.0000  45.576   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 16 28 o 44.547  6.5886 36.679  0.0000  0.0000  20.426   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 16 29 o 96.477  2.7156 93.841  251.300 251.300 80.797   7.3495  108.381  7.3495  -0.84  -2.50  0.41  -0.32  -14.29597      5.431265 
1 1 1 -14 16 30 o 106.613 3.9392 103.764 0.0000  0.0000  115.063  8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 16 31 o 22.328  9.5347 17.831  0.0000  0.0000  0.8113   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 17 1  o 43.709  2.2650 38.670  260.200 260.200 24.817   2.7203  14.222   2.7203  -0.29  -1.70  0.30  -0.10  12.11971       4.529941 
1 1 1 -14 17 2  o 94.342  1.6816 87.205  355.400 355.400 86.762   4.4861  91.535   4.4861  0.24   -0.02  -0.12 0.02   -2.529327      3.363292 
1 1 1 -14 17 3  o 94.879  1.6717 91.224  80.600  80.600  89.912   4.4861  90.389   4.4861  0.00   0.02   0.07  -0.02  -0.2514954     3.343348 
1 1 1 -14 17 4  o 119.113 1.8469 115.779 335.200 335.200 129.857  6.2041  154.960  6.2041  2.16   -1.00  -0.45 0.53   -10.53743      3.693876 
1 1 1 -14 17 5  o 38.712  2.8087 3.0757  205.100 205.100 11.597   3.0066  18.946   3.0066  -0.67  -0.31  -0.07 -0.08  -9.492496      5.617368 
1 1 1 -14 17 6  o 35.682  3.3630 16.213  296.300 296.300 8.8767   3.1498  17.849   3.1498  0.27   -0.55  0.03  0.04   -12.97282      6.725976 
1 1 1 -14 17 7  o 102.181 1.7181 97.839  66.700  66.700  108.286  4.9633  100.936  4.9633  0.12   0.28   0.07  -0.07  3.596313       3.436265 
1 1 1 -14 17 8  o 111.059 1.8719 108.153 337.500 337.500 132.100  5.8701  115.349  5.8701  0.86   -0.36  -0.15 0.15   7.541534       3.743895 
1 1 1 -14 17 9  o 133.549 1.8465 130.210 167.800 167.800 188.128  6.9677  169.516  6.9677  -0.79  0.17   -0.17 0.08   6.968399       3.693001 
1 1 1 -14 17 10 o 150.149 2.1035 146.208 128.600 128.600 214.615  8.9244  237.761  8.9244  -0.78  0.98   0.09  0.38   -7.707779      4.206998 
1 1 1 -14 17 11 o 139.423 2.1492 135.896 31.800  31.800  177.056  8.4472  213.708  8.4472  0.53   0.33   -0.02 -0.03  -13.14420      4.298422 
1 1 1 -14 17 12 o 49.936  2.9062 39.542  290.500 290.500 25.485   4.1043  24.673   4.1043  0.02   -0.05  0.07  0.06   0.8123550      5.812387 
1 1 1 -14 17 13 o 137.082 2.0328 133.564 8.4000  8.4000  197.960  7.8745  179.204  7.8745  0.69   0.10   -0.14 -0.04  6.840988       4.065660 
1 1 1 -14 17 14 o 102.110 2.1203 98.900  136.200 136.200 113.201  6.1087  96.355   6.1087  -0.61  0.58   -0.01 0.15   8.249252       4.240612 
1 1 1 -14 17 15 o 149.778 2.1080 145.969 254.100 254.100 215.999  8.9244  234.421  8.9244  -0.15  -0.52  0.10  -0.06  -6.149597      4.215905 
1 1 1 -14 17 16 o 85.014  2.3090 82.233  306.700 306.700 66.384   5.5360  79.079   5.5360  0.79   -1.06  0.14  0.47   -7.466217      4.617949 
1 1 1 -14 17 17 o 189.134 2.5096 184.294 343.100 343.100 340.750  13.410  379.072  13.410  1.10   -0.33  -0.15 0.10   -10.13104      5.019114 
1 1 1 -14 17 18 o 87.056  3.0045 82.234  240.200 240.200 75.070   7.3972  77.743   7.3972  -0.03  -0.06  0.02  -0.03  -1.534958      6.009056 
1 1 1 -14 17 19 o 122.364 2.3307 119.314 81.900  81.900  147.563  8.0654  153.528  8.0654  0.04   0.31   0.21  -0.06  -2.437607      4.661438 
1 1 1 -14 17 20 o 18.757  7.0802 4.9811  0.0000  0.0000  2.6725   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 17 21 o 58.642  4.3947 55.787  0.0000  0.0000  34.743   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 17 22 o 49.918  5.3060 38.413  0.0000  0.0000  25.341   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 17 23 o 57.888  4.9877 53.976  0.0000  0.0000  34.027   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 17 24 o 82.282  4.3791 79.927  0.0000  0.0000  68.579   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 17 25 o 25.937  9.1765 16.499  0.0000  0.0000  6.3950   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 17 26 o 50.426  7.6186 46.623  0.0000  0.0000  26.487   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 17 27 o 52.187  10.833 47.900  0.0000  0.0000  30.639   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 17 28 o 62.267  6.8979 58.047  0.0000  0.0000  40.231   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 17 29 o 103.809 6.2523 100.639 0.0000  0.0000  111.340  12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 18 1  o 78.051  2.2743 74.532  117.700 117.700 76.454   4.9156  47.533   4.9156  -1.16  2.20   0.16  0.23   18.52694       4.548642 
1 1 1 -14 18 2  o 131.485 1.8390 127.901 22.700  22.700  160.448  6.8245  186.649  6.8245  1.76   0.74   -0.35 -0.36  -9.963333      3.678059 
1 1 1 -14 18 3  o 104.511 1.6848 101.727 339.100 339.100 99.314   4.9633  120.074  4.9633  1.87   -0.71  -0.40 0.36   -9.931984      3.369508 
1 1 1 -14 18 4  f 45.597  2.4304 40.882  51.000  51.000  17.562   3.1021  24.482   3.1021  0.39   0.48   0.02  -0.10  -7.588196      4.860877 
1 1 1 -14 18 5  o 107.332 1.6363 104.068 44.300  44.300  110.099  4.9633  120.885  4.9633  0.40   0.39   -0.00 -0.16  -5.024414      3.272521 
1 1 1 -14 18 6  o 75.645  1.9356 72.275  28.700  28.700  66.575   4.1043  48.869   4.1043  1.82   1.00   -0.24 -0.37  11.70311       3.871176 
1 1 1 -14 18 7  o 100.692 1.9969 98.119  146.200 146.200 95.544   5.6792  108.047  5.6792  -0.52  0.35   -0.06 0.13   -6.208908      3.993887 
1 1 1 -14 18 8  o 142.353 2.0140 138.547 210.800 210.800 179.729  8.0654  228.312  8.0654  -3.58  -2.13  -0.41 -0.75  -17.06429      4.027947 
1 1 1 -14 18 9  o 115.073 2.0090 112.103 6.8000  6.8000  134.820  6.5382  130.907  6.5382  0.16   0.02   -0.12 -0.03  1.700394       4.017976 
1 1 1 -14 18 10 o 131.909 1.8062 128.547 311.900 311.900 185.503  6.7291  163.789  6.7291  0.40   -0.45  0.01  0.07   8.230865       3.612459 
1 1 1 -14 18 11 o 50.667  2.8864 44.747  298.700 298.700 22.287   4.1043  29.684   4.1043  0.14   -0.25  0.01  0.02   -7.299889      5.772734 
1 1 1 -14 18 12 o 141.485 2.0767 137.980 37.700  37.700  175.338  8.2563  228.264  8.2563  3.16   2.44   -0.14 -0.54  -18.70381      4.153438 
1 1 1 -14 18 13 o 131.607 2.2215 128.232 323.300 323.300 162.930  8.2563  185.408  8.2563  0.84   -0.63  -0.06 0.19   -8.539825      4.442984 
1 1 1 -14 18 14 o 48.021  2.8688 43.423  341.500 341.500 18.183   3.8179  28.921   3.8179  1.68   -0.56  -0.32 0.24   -11.18052      5.737639 
1 1 1 -14 18 15 o 111.958 2.2312 106.835 323.300 323.300 122.317  7.0632  129.666  7.0632  0.11   -0.08  -0.01 0.02   -3.282272      4.462421 
1 1 1 -14 18 16 o 75.935  2.3133 73.628  113.000 113.000 61.039   4.9633  54.978   4.9633  -0.18  0.43   0.13  0.13   3.990898       4.626632 
1 1 1 -14 18 17 o 84.999  2.9435 82.466  125.500 125.500 62.375   7.0154  84.328   7.0154  -0.86  1.21   0.07  0.21   -12.91378      5.886955 
1 1 1 -14 18 18 o 30.658  7.8934 24.631  0.0000  0.0000  10.118   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 18 19 o 34.314  8.2871 29.988  0.0000  0.0000  12.742   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 18 20 o 102.038 5.2383 99.105  0.0000  0.0000  105.995  10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 18 21 f 47.421  10.398 39.649  0.0000  0.0000  24.960   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 18 22 o 77.109  6.3439 74.145  0.0000  0.0000  61.087   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 18 23 o 79.370  7.6664 76.282  0.0000  0.0000  65.764   12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 18 24 o 49.126  13.385 42.296  0.0000  0.0000  28.539   13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 18 25 o 80.677  7.2760 73.464  0.0000  0.0000  67.816   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 18 26 o 30.595  12.824 26.674  0.0000  0.0000  4.9156   13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 19 1  o 42.688  3.4418 35.819  24.200  24.200  13.220   4.0088  24.482   4.0088  2.28   1.02   -0.47 -0.53  -13.19208      6.883571 
1 1 1 -14 19 2  o 172.396 2.4078 168.041 162.200 162.200 301.330  11.740  296.414  11.740  -0.13  0.04   -0.10 0.07   1.425674       4.815513 
1 1 1 -14 19 3  f 31.236  5.7127 25.274  0.0000  0.0000  10.213   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 19 4  o 108.512 1.8508 105.717 241.600 241.600 115.206  5.6792  121.124  5.6792  -0.21  -0.39  0.16  -0.25  -2.726791      3.701649 
1 1 1 -14 19 5  o 32.162  3.4129 23.238  0.0000  0.0000  10.404   2.1953  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 19 6  o 52.724  3.1010 48.874  27.200  27.200  36.509   4.4861  20.712   4.4861  2.25   1.16   -0.29 -0.41  14.98057       6.202078 
1 1 1 -14 19 7  o 36.470  3.0752 26.968  0.0000  0.0000  13.363   2.2430  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 19 8  o 128.143 1.9751 124.909 324.100 324.100 165.650  7.1586  164.028  7.1586  0.03   -0.02  -0.01 0.03   0.6331100      3.950222 
1 1 1 -14 19 9  o 42.198  3.1667 37.978  0.0000  0.0000  17.897   2.6725  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 19 10 o 56.123  2.8100 51.966  34.900  34.900  23.910   4.3429  40.709   4.3429  2.39   1.67   -0.21 -0.56  -14.96607      5.620023 
1 1 1 -14 19 11 o 63.379  2.7566 59.285  9.6000  9.6000  29.207   4.7724  53.642   4.7724  3.98   0.67   -0.65 -0.22  -19.27661      5.513177 
1 1 1 -14 19 12 o 39.665  3.4291 23.943  0.0000  0.0000  15.844   2.7203  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 19 13 o 25.815  5.2663 21.538  0.0000  0.0000  7.0154   2.6248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 19 14 o 47.251  5.3026 41.387  0.0000  0.0000  22.717   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 19 15 o 120.926 3.5914 117.866 0.0000  0.0000  147.467  8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 19 16 o 54.937  5.9941 52.224  0.0000  0.0000  30.925   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 19 17 o 122.423 3.9178 119.322 0.0000  0.0000  151.428  9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 19 18 o 81.492  5.2414 78.962  0.0000  0.0000  67.673   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 19 19 o 129.053 4.5301 125.785 0.0000  0.0000  169.134  11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 19 20 o 113.800 4.9276 110.585 0.0000  0.0000  132.005  11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 19 21 o 40.767  11.501 35.129  0.0000  0.0000  18.946   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 19 22 o 57.903  9.1899 54.402  0.0000  0.0000  35.841   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 20 1  o 39.004  8.1009 34.203  0.0000  0.0000  16.369   6.1087  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 20 2  o 81.110  2.6245 77.507  219.700 219.700 62.566   6.0132  70.250   6.0132  -0.50  -0.41  -0.05 -0.27  -4.736488      5.248938 
1 1 1 -14 20 3  o 29.789  6.5077 19.367  0.0000  0.0000  9.4494   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 20 4  o 124.425 2.6173 121.218 7.0000  7.0000  174.956  9.1630  138.400  9.1630  1.83   0.23   -0.23 -0.06  14.69024       5.234657 
1 1 1 -14 20 5  o 23.429  5.6574 15.219  0.0000  0.0000  5.8223   2.6248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 20 6  o 65.607  2.4782 59.229  246.400 246.400 52.162   4.5338  35.411   4.5338  -0.15  -0.34  0.01  -0.01  12.76626       4.956462 
1 1 1 -14 20 7  o 81.792  3.8801 78.175  0.0000  0.0000  67.577   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 20 8  f 25.873  9.1742 17.673  0.0000  0.0000  6.3473   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 20 9  o 138.365 3.6906 134.861 0.0000  0.0000  193.235  10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 20 10 o 126.943 3.6467 123.728 0.0000  0.0000  162.596  9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 20 11 o 21.810  8.8823 9.2845  0.0000  0.0000  2.3385   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 20 12 o 68.527  5.3973 66.340  0.0000  0.0000  47.915   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 20 13 o 51.336  7.6231 46.862  0.0000  0.0000  27.489   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 20 14 o 143.729 3.7687 140.089 0.0000  0.0000  208.888  10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 20 15 o 77.040  4.8628 74.506  0.0000  0.0000  60.466   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 20 16 o 23.601  8.4760 18.104  0.0000  0.0000  5.1542   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 20 17 o 116.001 4.5255 112.400 0.0000  0.0000  136.777  10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 20 18 o 134.002 5.2353 130.610 0.0000  0.0000  183.738  14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 21 1  o 27.877  11.152 19.369  0.0000  0.0000  5.4405   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 21 2  o 84.660  5.3553 82.294  0.0000  0.0000  73.304   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 21 3  o 77.097  5.0759 74.102  0.0000  0.0000  60.657   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 21 4  o 23.669  10.159 18.127  0.0000  0.0000  0.7636   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 21 5  o 50.284  7.7350 46.901  0.0000  0.0000  26.487   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 21 6  o 17.842  8.3643 12.201  0.0000  0.0000  -6.7768  7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 21 7  o 42.702  13.139 37.005  0.0000  0.0000  21.189   12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 21 8  o 162.572 6.1060 158.454 0.0000  0.0000  272.075  19.853  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 21 9  o 28.180  11.365 21.784  0.0000  0.0000  5.2974   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 21 10 o 30.202  12.634 25.691  0.0000  0.0000  4.6770   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 21 11 o 72.279  10.102 68.698  0.0000  0.0000  56.696   14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -14 21 12 o 54.072  12.010 45.452  0.0000  0.0000  33.884   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 0  1  o 247.854 4.7599 247.844 0.0000  0.0000  615.163  23.576  615.163  23.576  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  2  o 178.855 4.7570 108.035 0.0000  0.0000  320.658  16.990  320.658  16.990  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  3  o 138.867 4.4260 136.576 0.0000  0.0000  193.473  12.265  193.473  12.265  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  4  o 511.655 8.2409 511.655 0.0000  0.0000  2622.10  84.281  2622.10  84.281  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  5  o 125.140 2.9018 115.663 0.0000  0.0000  156.869  7.2541  156.869  7.2541  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  6  o 703.835 10.070 703.835 0.0000  0.0000  4963.11  141.693 4963.11  141.693 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  7  o 666.231 9.4562 666.231 0.0000  0.0000  4446.36  125.944 4446.36  125.944 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  8  o 88.218  2.2483 69.189  0.0000  0.0000  77.981   3.9611  77.981   3.9611  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  9  o 111.018 2.2805 48.499  0.0000  0.0000  123.414  5.0588  123.414  5.0588  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  10 o 181.675 3.1149 175.579 0.0000  0.0000  330.394  11.311  330.394  11.311  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  11 o 74.441  2.4419 66.556  0.0000  0.0000  55.599   3.6270  55.599   3.6270  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  12 o 51.438  3.2271 24.609  0.0000  0.0000  26.773   3.2930  26.773   3.2930  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  13 o 693.693 10.821 693.693 0.0000  0.0000  4823.28  150.044 4823.28  150.044 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  14 o 646.221 10.097 646.221 0.0000  0.0000  4185.16  130.430 4185.16  130.430 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  15 o 61.560  5.3085 46.285  0.0000  0.0000  38.752   6.4428  38.752   6.4428  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  16 o 27.953  7.7098 6.1642  0.0000  0.0000  9.4016   3.7225  9.4016   3.7225  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  17 o 102.097 3.1854 66.558  0.0000  0.0000  104.563  6.4905  104.563  6.4905  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  18 o 309.081 5.2764 309.081 0.0000  0.0000  956.725  32.596  956.725  32.596  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  19 o 29.648  6.9535 8.8299  0.0000  0.0000  10.118   3.5793  10.118   3.5793  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  20 o 351.708 5.5937 351.708 0.0000  0.0000  1238.96  39.325  1238.96  39.325  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  21 o 105.732 3.8933 105.272 0.0000  0.0000  112.295  8.2085  112.295  8.2085  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  22 o 206.153 4.1011 206.153 0.0000  0.0000  425.746  16.894  425.746  16.894  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  23 o 10.841  7.3696 0.6812  0.0000  0.0000  -2.0999  4.6292  -2.0999  4.6292  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  24 o 88.612  3.3224 66.482  0.0000  0.0000  78.888   5.8701  78.888   5.8701  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  25 o 292.412 5.8399 292.412 0.0000  0.0000  857.506  34.123  857.506  34.123  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  26 o 247.534 4.8917 247.534 0.0000  0.0000  614.257  24.196  614.257  24.196  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  27 o 78.765  4.4838 77.960  0.0000  0.0000  62.709   7.0154  62.709   7.0154  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  28 o 151.464 4.5146 151.464 0.0000  0.0000  230.316  13.649  230.316  13.649  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  29 o 137.428 4.1757 137.424 0.0000  0.0000  189.608  11.454  189.608  11.454  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  30 o 71.658  5.7327 71.392  0.0000  0.0000  52.449   8.1131  52.449   8.1131  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  31 o 63.090  8.1026 62.592  0.0000  0.0000  40.565   10.261  40.565   10.261  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  32 o 73.655  4.9371 50.718  0.0000  0.0000  55.074   7.2063  55.074   7.2063  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  33 f 214.049 4.4188 214.049 0.0000  0.0000  459.440  18.899  459.440  18.899  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  34 o 49.201  11.507 48.417  0.0000  0.0000  28.014   9.8312  28.014   9.8312  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  35 o 297.233 5.4230 297.233 0.0000  0.0000  886.713  32.214  886.713  32.214  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  36 o 291.987 5.8976 291.987 0.0000  0.0000  856.599  34.409  856.599  34.409  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  37 o 87.927  7.2042 87.926  0.0000  0.0000  79.317   12.504  79.317   12.504  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  38 o 155.316 5.1747 155.316 0.0000  0.0000  242.916  16.035  242.916  16.035  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  39 o 67.170  10.455 66.882  0.0000  0.0000  48.201   13.267  48.201   13.267  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  40 o 101.091 8.2504 101.090 0.0000  0.0000  105.518  16.465  105.518  16.465  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  41 o 28.789  19.200 19.478  0.0000  0.0000  -2.4817  28.825  -2.4817  28.825  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -13 0  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 0  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 1  1  o 647.740 5.7939 631.197 11.400  11.400  4271.59  106.138 4133.96  106.138 0.78   0.16   -0.23 -0.10  10.62439       11.58779 
1 1 1 -13 1  2  o 572.227 4.9637 558.219 109.600 109.600 3357.34  80.320  3200.28  80.320  -0.75  2.11   0.75  0.61   13.72363       9.927324 
1 1 1 -13 1  3  o 587.054 5.0155 572.684 219.700 219.700 3449.59  83.279  3451.45  83.279  -0.02  -0.01  -0.14 -0.75  -0.1585693     10.03091 
1 1 1 -13 1  4  o 246.495 2.3025 238.008 137.800 137.800 672.862  15.988  545.964  15.988  -6.02  5.45   -0.17 1.69   25.74052       4.605058 
1 1 1 -13 1  5  o 536.439 4.2313 522.889 91.500  91.500  2946.05  64.189  2815.10  64.189  -0.02  0.73   0.11  0.01   12.20593       8.462696 
1 1 1 -13 1  6  o 782.437 5.5983 762.617 123.000 123.000 6098.71  123.892 6164.76  123.892 -0.11  0.17   0.04  0.09   -4.220825      11.19651 
1 1 1 -13 1  7  o 93.226  1.3396 13.351  203.900 203.900 88.910   3.5316  84.949   3.5316  -0.34  -0.15  -0.29 -0.31  2.124466       2.679191 
1 1 1 -13 1  8  o 317.396 2.5425 312.695 148.800 148.800 968.799  22.812  1047.45  22.812  -5.93  3.59   -2.63 5.04   -12.38980      5.085081 
1 1 1 -13 1  9  o 163.285 1.4706 155.363 207.800 207.800 287.394  6.7768  246.686  6.7768  -2.41  -1.27  -0.43 -0.62  12.46548       2.941123 
1 1 1 -13 1  10 o 338.585 2.5208 331.036 319.000 319.000 1224.65  24.101  1071.50  24.101  6.00   -5.21  -0.35 2.44   22.61572       5.041656 
1 1 1 -13 1  11 o 451.524 3.4944 440.359 180.500 180.500 2077.43  44.622  2003.17  44.622  -1.56  -0.01  -0.93 -0.02  8.223114       6.988872 
1 1 1 -13 1  12 o 157.036 1.4847 148.988 192.700 192.700 285.390  6.5382  210.702  6.5382  -6.84  -1.53  -1.24 -0.59  23.78062       2.969496 
1 1 1 -13 1  13 o 207.230 1.8083 196.365 323.200 323.200 415.438  10.595  443.834  10.595  1.04   -0.78  -0.17 0.59   -6.851288      3.616607 
1 1 1 -13 1  14 o 689.852 5.4162 671.860 334.700 334.700 4574.31  105.613 4963.83  105.613 3.26   -1.54  -0.44 0.54   -28.23236      10.83231 
1 1 1 -13 1  15 o 483.105 3.7524 471.172 27.200  27.200  2409.06  51.256  2264.17  51.256  2.10   1.08   -0.40 -0.56  14.99579       7.504846 
1 1 1 -13 1  16 o 200.782 1.7906 187.595 49.900  49.900  415.152  10.165  391.481  10.165  0.79   0.94   0.12  -0.72  5.894714       3.581105 
1 1 1 -13 1  17 o 471.414 3.4817 459.172 355.600 355.600 2326.02  46.388  2125.30  46.388  4.33   -0.33  -1.06 0.16   21.28989       6.963351 
1 1 1 -13 1  18 o 315.631 2.4751 307.135 188.500 188.500 993.090  22.096  1000.44  22.096  -0.19  -0.03  -0.52 -0.16  -1.164276      4.950240 
1 1 1 -13 1  19 o 259.019 2.1183 248.019 285.300 285.300 697.917  15.510  644.991  15.510  0.38   -1.40  0.31  0.19   10.21661       4.236694 
1 1 1 -13 1  20 o 150.941 1.6568 143.822 200.200 200.200 242.295  7.0632  213.947  7.0632  -1.86  -0.69  -0.35 -0.30  9.390427       3.313649 
1 1 1 -13 1  21 o 83.306  1.5822 68.408  54.300  54.300  65.143   3.7225  73.829   3.7225  0.58   0.80   0.12  -0.34  -5.213203      3.164323 
1 1 1 -13 1  22 o 315.956 2.6595 308.432 178.200 178.200 1003.30  23.767  995.286  23.767  -0.34  0.01   -1.02 0.06   1.268799       5.318980 
1 1 1 -13 1  23 o 246.923 2.4124 240.685 73.000  73.000  620.843  16.847  599.748  16.847  0.06   0.18   0.02  -0.01  4.271393       4.824863 
1 1 1 -13 1  24 o 219.824 2.1494 214.139 344.100 344.100 475.141  13.363  492.131  13.363  0.40   -0.11  -0.12 0.07   -3.864395      4.298888 
1 1 1 -13 1  25 f 283.353 2.7276 276.169 337.400 337.400 790.549  21.858  817.752  21.858  0.43   -0.18  -0.10 0.10   -4.800140      5.455144 
1 1 1 -13 1  26 f 147.870 1.9202 142.961 142.100 142.100 204.402  8.0176  233.753  8.0176  -1.33  1.04   -0.08 0.32   -9.924393      3.840490 
1 1 1 -13 1  27 o 227.497 2.3548 222.157 195.600 195.600 552.120  15.129  485.354  15.129  -2.90  -0.81  -0.50 -0.30  14.67406       4.709603 
1 1 1 -13 1  28 o 240.057 2.6220 234.171 154.700 154.700 567.821  17.801  586.815  17.801  -0.91  0.43   -0.62 0.76   -3.956192      5.243989 
1 1 1 -13 1  29 o 145.432 2.1237 139.595 333.700 333.700 217.431  8.7335  206.168  8.7335  0.19   -0.09  -0.02 0.03   3.872223       4.247464 
1 1 1 -13 1  30 o 214.941 2.3636 209.577 9.2000  9.2000  476.095  14.365  449.609  14.365  1.32   0.21   -0.62 -0.21  6.161407       4.727184 
1 1 1 -13 1  31 o 77.892  2.6666 74.357  206.100 206.100 51.781   5.8223  70.536   5.8223  -2.54  -1.24  -0.52 -0.67  -12.03947      5.333154 
1 1 1 -13 1  32 o 103.553 2.5262 99.648  302.200 302.200 104.707  7.3972  110.195  7.3972  0.29   -0.45  0.26  0.55   -2.649986      5.052413 
1 1 1 -13 1  33 o 147.782 2.5024 144.176 263.900 263.900 208.888  10.452  228.980  10.452  -0.09  -0.89  0.24  -0.05  -6.797791      5.004830 
1 1 1 -13 1  34 o 114.509 3.1775 110.363 160.300 160.300 175.243  9.9266  94.064   9.9266  -8.28  2.96   -0.97 0.80   35.44627       6.354996 
1 1 1 -13 1  35 o 258.150 2.5571 251.679 4.0000  4.0000  641.841  18.660  694.672  18.660  1.59   0.11   -0.40 -0.06  -10.23251      5.114261 
1 1 1 -13 1  36 o 155.021 2.7174 151.134 34.500  34.500  221.249  11.883  261.671  11.883  1.07   0.73   -0.06 -0.16  -13.03769      5.434812 
1 1 1 -13 1  37 o 95.942  3.7591 91.458  260.100 260.100 110.529  10.070  76.359   10.070  -0.29  -1.66  0.21  -0.07  17.80785       7.518216 
1 1 1 -13 1  38 o 57.854  7.4242 52.840  0.0000  0.0000  33.980   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 1  39 o 70.714  6.8501 66.796  0.0000  0.0000  50.778   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 1  40 o 72.834  9.3372 69.823  0.0000  0.0000  54.835   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 1  41 o 89.386  10.465 86.280  0.0000  0.0000  83.708   18.708  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 1  42 o 89.341  10.710 86.083  0.0000  0.0000  84.376   19.137  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 1  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 1  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 2  1  o 620.378 6.3737 604.891 71.100  71.100  3942.15  111.817 3771.44  111.817 0.42   1.23   0.37  -0.29  13.75842       12.74732 
1 1 1 -13 2  2  o 156.553 1.9185 126.756 248.000 248.000 243.775  8.4949  246.495  8.4949  -0.02  -0.05  0.04  -0.04  -0.8688049     3.836949 
1 1 1 -13 2  3  o 502.371 4.2082 490.020 248.400 248.400 2415.22  59.751  2639.19  59.751  -1.27  -3.21  0.52  -0.48  -22.29126      8.416339 
1 1 1 -13 2  4  o 791.772 6.4294 771.772 240.800 240.800 6281.35  143.984 6282.49  143.984 -0.00  -0.00  0.06  -0.09  -0.7232666E-01 12.85872 
1 1 1 -13 2  5  o 366.156 2.9495 355.671 292.400 292.400 1431.82  30.496  1253.71  30.496  2.16   -5.22  0.78  0.78   24.32111       5.898973 
1 1 1 -13 2  6  o 446.975 3.2854 435.547 301.600 301.600 2060.96  41.520  1937.93  41.520  0.53   -0.85  0.05  0.11   13.76282       6.570718 
1 1 1 -13 2  7  o 446.156 3.3934 435.683 91.200  91.200  1870.50  42.761  2116.80  42.761  -0.21  10.47  3.34  0.13   -27.60294      6.786841 
1 1 1 -13 2  8  o 473.937 3.7940 461.476 52.400  52.400  2157.03  50.826  2340.63  50.826  1.52   1.98   0.12  -0.45  -19.36908      7.587931 
1 1 1 -13 2  9  o 275.387 2.1450 265.798 16.100  16.100  739.389  16.703  777.998  16.703  1.10   0.32   -0.41 -0.26  -7.009888      4.289955 
1 1 1 -13 2  10 o 591.025 4.5112 576.177 0.4000  0.4000  3437.85  75.404  3556.78  75.404  1.29   0.01   -0.56 -0.01  -10.06116      9.022376 
1 1 1 -13 2  11 o 344.765 2.7046 333.479 288.300 288.300 1125.00  26.344  1255.00  26.344  2.08   -6.28  2.07  1.54   -18.85345      5.409107 
1 1 1 -13 2  12 o 350.842 2.7852 337.742 307.100 307.100 1200.98  27.632  1262.25  27.632  0.37   -0.49  0.03  0.10   -8.732941      5.570446 
1 1 1 -13 2  13 o 495.050 3.7719 481.789 234.600 234.600 2355.09  52.783  2552.28  52.783  -1.83  -2.58  0.23  -0.66  -19.91675      7.543832 
1 1 1 -13 2  14 o 535.222 4.0836 521.781 8.4000  8.4000  2945.72  61.803  2790.48  61.803  2.17   0.32   -0.66 -0.20  14.50299       8.167287 
1 1 1 -13 2  15 o 204.954 1.7733 198.651 335.500 335.500 450.038  10.261  391.290  10.261  4.00   -1.82  -1.04 1.19   14.33211       3.546516 
1 1 1 -13 2  16 o 47.676  2.4066 11.417  202.100 202.100 22.669   3.2452  22.812   3.2452  -0.03  -0.01  -0.82 -0.80  -0.1501503     4.813154 
1 1 1 -13 2  17 o 169.563 1.5524 147.352 277.500 277.500 290.926  7.4450  284.245  7.4450  0.02   -0.18  0.13  0.03   1.970169       3.104831 
1 1 1 -13 2  18 o 500.521 3.7122 487.887 302.100 302.100 2456.55  52.544  2560.49  52.544  0.25   -0.39  0.02  0.05   -10.38351      7.424345 
1 1 1 -13 2  19 o 392.907 3.1687 382.284 358.400 358.400 1460.02  35.173  1633.02  35.173  6.43   -0.18  -1.50 0.08   -22.01535      6.337407 
1 1 1 -13 2  20 f 195.169 2.0324 189.114 42.100  42.100  369.337  11.215  393.008  11.215  1.84   1.66   -0.20 -1.93  -6.064270      4.064789 
1 1 1 -13 2  21 o 462.702 3.6794 451.514 196.600 196.600 2145.15  48.154  2143.91  48.154  -0.03  -0.01  -1.07 -0.70  0.1340942      7.358887 
1 1 1 -13 2  22 o 391.970 3.2846 381.469 244.700 244.700 1552.70  36.413  1525.07  36.413  -0.29  -0.62  0.44  -0.53  3.524780       6.569121 
1 1 1 -13 2  23 o 96.875  1.7245 76.886  252.700 252.700 95.496   4.7247  92.298   4.7247  -0.07  -0.22  0.18  -0.12  1.650337       3.449015 
1 1 1 -13 2  24 o 102.689 1.7320 84.218  233.300 233.300 95.019   5.0110  116.542  5.0110  -1.96  -2.64  0.30  -0.99  -10.47993      3.464043 
1 1 1 -13 2  25 o 204.401 2.2379 200.002 197.400 197.400 404.891  12.933  431.807  12.933  -1.96  -0.61  -1.00 -0.69  -6.584198      4.475874 
1 1 1 -13 2  26 o 150.683 2.0249 145.243 55.000  55.000  284.674  8.4472  176.293  8.4472  9.97   14.25  0.93  -2.55  35.96332       4.049772 
1 1 1 -13 2  27 o 198.053 2.2173 191.098 204.200 204.200 349.340  12.361  438.584  12.361  -7.30  -3.27  -1.11 -1.25  -22.53038      4.434560 
1 1 1 -13 2  28 o 208.037 2.2066 202.725 163.700 163.700 422.978  12.981  443.834  12.981  -0.34  0.10   -0.06 0.04   -5.012421      4.413125 
1 1 1 -13 2  29 o 119.192 2.1554 114.694 53.100  53.100  152.001  7.2541  132.816  7.2541  0.56   0.75   0.05  -0.17  8.047951       4.310828 
1 1 1 -13 2  30 o 115.825 2.3539 111.882 224.700 224.700 156.964  7.6359  113.536  7.6359  -4.31  -4.26  -0.02 -1.45  18.74765       4.707734 
1 1 1 -13 2  31 o 169.932 2.2442 166.034 160.700 160.700 293.121  10.786  285.295  10.786  -0.52  0.18   -0.59 0.47   2.302902       4.488330 
1 1 1 -13 2  32 o 249.673 2.7240 244.020 12.200  12.200  611.011  19.233  638.596  19.233  1.55   0.34   -1.18 -0.54  -5.524139      5.447972 
1 1 1 -13 2  33 o 113.980 2.6515 108.497 191.800 191.800 135.632  8.5426  124.894  8.5426  -0.85  -0.18  -0.48 -0.21  4.710434       5.303030 
1 1 1 -13 2  34 o 108.857 3.3653 102.698 328.600 328.600 114.538  10.356  123.414  10.356  0.12   -0.07  -0.01 0.02   -4.077217      6.730608 
1 1 1 -13 2  35 o 144.725 2.7587 140.883 108.200 108.200 192.901  11.263  227.883  11.263  -0.68  2.08   0.48  0.35   -12.08563      5.517321 
1 1 1 -13 2  36 o 133.686 3.0386 130.275 173.100 173.100 163.503  11.454  196.051  11.454  -2.31  0.28   -0.69 0.17   -12.17328      6.077152 
1 1 1 -13 2  37 o 88.545  7.7344 85.216  0.0000  0.0000  79.556   13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 2  38 o 172.257 2.8221 168.097 7.3000  7.3000  307.677  13.745  288.587  13.745  0.99   0.13   -0.57 -0.15  5.541016       5.644247 
1 1 1 -13 2  39 o 58.863  7.4996 53.200  0.0000  0.0000  35.316   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 2  40 o 46.421  12.368 25.300  0.0000  0.0000  23.671   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 2  41 o 69.805  11.623 66.159  0.0000  0.0000  51.637   16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 2  42 o 49.509  18.769 44.315  0.0000  0.0000  25.198   25.580  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 2  43 o 146.913 12.637 143.191 0.0000  0.0000  236.711  37.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 2  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 3  1  o 461.899 5.3412 450.257 322.600 322.600 2172.88  69.773  2100.62  69.773  0.37   -0.28  -0.04 0.14   7.821472       10.68243 
1 1 1 -13 3  2  o 126.955 1.7894 116.615 60.300  60.300  179.872  6.3950  143.554  6.3950  1.81   3.16   0.49  -0.83  14.30351       3.578872 
1 1 1 -13 3  3  o 382.057 3.3503 372.850 132.500 132.500 1394.21  36.175  1528.36  36.175  -2.14  2.33   0.06  0.74   -17.55658      6.700500 
1 1 1 -13 3  4  o 215.461 2.0392 208.934 33.300  33.300  435.148  12.408  494.469  12.408  3.88   2.55   -0.72 -1.65  -13.76605      4.078419 
1 1 1 -13 3  5  f 335.565 3.1071 326.163 238.600 238.600 1199.21  29.446  1056.28  29.446  -2.07  -3.38  0.34  -0.66  21.29742       6.214221 
1 1 1 -13 3  6  o 273.631 2.2945 267.949 52.000  52.000  729.558  17.753  768.596  17.753  1.66   2.13   0.66  -2.62  -7.133392      4.588922 
1 1 1 -13 3  7  o 270.375 2.1221 263.484 339.100 339.100 717.007  16.226  745.545  16.226  1.11   -0.42  -0.68 0.61   -5.277649      4.244207 
1 1 1 -13 3  8  o 366.087 3.0707 356.381 137.000 137.000 1299.96  31.784  1382.47  31.784  -1.22  1.13   -0.03 0.50   -11.26987      6.141385 
1 1 1 -13 3  9  o 600.966 4.5709 585.224 94.400  94.400  3765.14  77.647  3469.49  77.647  -0.37  4.85   1.34  0.21   24.59790       9.141829 
1 1 1 -13 3  10 o 802.774 6.1067 782.718 192.600 192.600 6334.99  138.639 6581.77  138.639 -1.34  -0.30  -0.37 -0.17  -15.37048      12.21335 
1 1 1 -13 3  11 o 453.470 3.5685 443.406 246.500 246.500 2035.10  45.767  2080.58  45.767  -0.52  -1.19  1.20  -1.29  -5.014832      7.136954 
1 1 1 -13 3  12 o 230.182 1.9573 220.839 94.700  94.700  537.612  12.742  522.340  12.742  -0.02  0.20   0.06  0.01   3.317307       3.914689 
1 1 1 -13 3  13 o 690.697 5.0386 672.975 20.300  20.300  4904.13  98.407  4653.48  98.407  1.89   0.70   -0.37 -0.31  18.14453       10.07712 
1 1 1 -13 3  14 o 82.601  1.2667 54.662  170.000 170.000 69.820   2.9589  66.671   2.9589  -0.28  0.05   -0.31 0.11   1.906639       2.533475 
1 1 1 -13 3  15 o 123.679 1.6240 83.792  308.200 308.200 157.537  5.6792  148.517  5.6792  0.49   -0.63  0.18  0.75   3.646477       3.248003 
1 1 1 -13 3  16 o 212.564 2.0004 201.790 186.300 186.300 455.765  12.026  448.224  12.026  -0.13  -0.01  -0.10 -0.02  1.773682       4.000774 
1 1 1 -13 3  17 o 346.971 2.7679 340.480 56.100  56.100  1170.77  27.155  1239.11  27.155  1.68   2.51   0.76  -1.85  -9.848206      5.535703 
1 1 1 -13 3  18 o 132.515 1.6181 114.266 203.800 203.800 182.926  6.0610  168.514  6.0610  -0.78  -0.35  -0.27 -0.30  5.438126       3.236196 
1 1 1 -13 3  19 o 147.447 1.8658 144.913 38.200  38.200  211.656  7.7790  223.396  7.7790  2.25   1.77   -1.33 -5.51  -3.981155      3.731595 
1 1 1 -13 3  20 o 386.602 3.1429 376.692 174.500 174.500 1527.79  34.361  1465.13  34.361  -0.94  0.09   -0.23 0.04   8.104156       6.285831 
1 1 1 -13 3  21 o 405.879 3.3341 395.589 201.600 201.600 1639.04  38.275  1660.89  38.275  -0.08  -0.03  -0.01 -0.01  -2.692627      6.668179 
1 1 1 -13 3  22 o 274.279 2.4420 266.758 232.700 232.700 693.574  18.899  814.793  18.899  -4.41  -5.80  0.39  -1.41  -22.09784      4.884088 
1 1 1 -13 3  23 o 140.078 2.1319 130.485 35.200  35.200  240.339  8.3040  156.821  8.3040  18.28  12.87  -2.28 -6.38  29.81100       4.263763 
1 1 1 -13 3  24 o 122.506 1.6503 117.061 215.300 215.300 114.776  5.5837  190.276  5.5837  -15.01 -10.62 -1.21 -3.43  -30.81455      3.300519 
1 1 1 -13 3  25 o 50.537  3.2705 44.467  232.200 232.200 14.365   4.2474  40.041   4.2474  -4.22  -5.44  0.33  -1.30  -25.40279      6.540970 
1 1 1 -13 3  26 o 145.404 1.8817 135.730 300.000 300.000 222.585  7.7313  200.871  7.7313  0.53   -0.91  0.11  0.19   7.466949       3.763499 
1 1 1 -13 3  27 f 179.950 2.0426 174.015 191.800 191.800 374.729  10.308  277.229  10.308  -12.28 -2.57  -2.46 -1.08  27.09093       4.085254 
1 1 1 -13 3  28 o 85.516  2.3708 80.179  235.400 235.400 77.647   5.7269  68.961   5.7269  -1.19  -1.73  0.84  -2.22  5.078476       4.741686 
1 1 1 -13 3  29 o 335.001 3.0564 325.537 29.000  29.000  1003.49  28.825  1253.85  28.825  11.91  6.61   -1.24 -1.99  -37.36710      6.112798 
1 1 1 -13 3  30 o 132.413 2.2343 128.451 49.500  49.500  163.264  8.3517  188.367  8.3517  1.66   1.94   0.15  -0.96  -9.479012      4.468534 
1 1 1 -13 3  31 o 213.067 2.4601 207.618 130.700 130.700 421.547  14.794  489.267  14.794  -1.18  1.37   0.03  0.18   -15.89182      4.920100 
1 1 1 -13 3  32 o 120.819 2.7096 114.805 80.600  80.600  148.899  9.2585  143.697  9.2585  0.02   0.14   0.06  -0.02  2.152779       5.419286 
1 1 1 -13 3  33 o 287.111 2.9579 279.722 7.3000  7.3000  897.022  23.957  759.147  23.957  5.89   0.75   -1.01 -0.26  24.01074       5.915835 
1 1 1 -13 3  34 o 151.972 2.8718 147.906 241.100 241.100 202.398  12.265  262.816  12.265  -1.52  -2.75  0.25  -0.39  -19.87823      5.743550 
1 1 1 -13 3  35 o 232.421 3.0892 226.424 204.700 204.700 511.316  20.283  573.834  20.283  -1.47  -0.68  -0.19 -0.22  -13.44942      6.178486 
1 1 1 -13 3  36 o 142.108 3.2085 137.742 229.500 229.500 193.378  12.885  212.563  12.885  -0.59  -0.70  0.06  -0.37  -6.750168      6.417031 
1 1 1 -13 3  37 o 102.349 3.6443 99.492  117.200 117.200 108.238  10.547  102.750  10.547  -0.05  0.10   0.02  0.03   2.681160       7.288594 
1 1 1 -13 3  38 o 114.885 4.0449 110.523 228.300 228.300 110.290  12.981  158.348  12.981  -0.36  -0.40  0.00  -0.02  -20.91573      8.089706 
1 1 1 -13 3  39 o 22.382  10.649 13.039  0.0000  0.0000  -15.1285 12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 3  40 o 68.245  13.053 58.229  0.0000  0.0000  51.208   17.181  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 3  41 o 70.871  15.284 67.897  0.0000  0.0000  57.364   21.046  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 3  42 o 113.078 11.332 109.813 0.0000  0.0000  136.157  25.628  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 3  43 o 89.390  13.427 81.760  0.0000  0.0000  88.767   24.005  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 3  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 3  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 4  1  o 285.057 3.3147 275.973 88.000  88.000  811.262  26.725  814.841  26.725  0.00   0.01   0.01  -0.00  -0.6278076     6.629493 
1 1 1 -13 4  2  o 475.361 4.1285 463.675 68.400  68.400  2226.95  55.503  2296.82  55.503  0.30   0.76   0.28  -0.26  -7.348999      8.256910 
1 1 1 -13 4  3  o 176.115 1.9219 161.511 2.6000  2.6000  283.052  9.5448  338.650  9.5448  2.37   0.11   -0.39 -0.04  -15.78468      3.843827 
1 1 1 -13 4  4  o 529.688 4.4660 516.297 304.300 304.300 2796.54  66.909  2820.97  66.909  0.04   -0.05  0.01  0.03   -2.306580      8.932095 
1 1 1 -13 4  5  o 282.775 2.5931 275.396 69.800  69.800  753.086  20.712  848.152  20.712  0.98   2.68   0.45  -0.38  -16.80951      5.186168 
1 1 1 -13 4  6  o 346.460 2.9562 338.804 228.700 228.700 1200.36  28.969  1201.50  28.969  -0.02  -0.02  0.10  -0.79  -0.1653137     5.912320 
1 1 1 -13 4  7  o 386.564 3.0746 377.257 125.300 125.300 1437.55  33.598  1553.80  33.598  -1.23  1.74   0.15  0.44   -15.03708      6.149218 
1 1 1 -13 4  8  o 567.820 4.8962 552.836 233.300 233.300 3122.44  78.602  3336.29  78.602  -1.58  -2.12  0.21  -0.71  -18.83087      9.792300 
1 1 1 -13 4  9  o 73.370  1.5309 57.885  71.400  71.400  68.245   3.1021  41.138   3.1021  1.59   4.75   0.93  -0.70  18.47291       3.061733 
1 1 1 -13 4  10 o 713.288 5.3887 695.424 97.400  97.400  5116.83  108.715 5074.98  108.715 -0.03  0.21   0.21  0.06   2.933838       10.77740 
1 1 1 -13 4  11 f 72.327  1.5257 60.767  275.400 275.400 37.129   3.0066  70.107   3.0066  0.76   -8.09  1.96  0.37   -22.79733      3.051490 
1 1 1 -13 4  12 o 301.585 2.3498 288.632 44.700  44.700  904.180  20.044  915.539  20.044  0.23   0.23   -0.01 -0.59  -1.883087      4.699684 
1 1 1 -13 4  13 f 313.122 2.4897 305.349 80.200  80.200  967.319  22.049  994.522  22.049  0.10   0.57   0.33  -0.12  -4.343781      4.979457 
1 1 1 -13 4  14 o 574.130 4.2653 558.683 253.900 253.900 3464.96  69.200  3140.58  69.200  -1.60  -5.54  1.12  -0.70  28.24976       8.530509 
1 1 1 -13 4  15 o 332.354 2.7164 324.834 265.300 265.300 1124.95  25.532  1085.77  25.532  -0.18  -2.13  2.73  -0.45  5.894531       5.432841 
1 1 1 -13 4  16 o 593.309 4.5164 578.441 61.600  61.600  3475.36  75.786  3577.87  75.786  0.37   0.69   0.15  -0.24  -8.638977      9.032890 
1 1 1 -13 4  17 o 384.088 3.2165 374.482 34.400  34.400  1439.55  34.934  1514.24  34.934  0.61   0.42   -0.05 -0.13  -9.722809      6.432914 
1 1 1 -13 4  18 o 292.117 2.4932 284.103 87.500  87.500  908.476  20.569  801.001  20.569  0.15   3.50   0.50  -0.04  18.39584       4.986423 
1 1 1 -13 4  19 o 34.803  2.9547 14.943  266.900 266.900 8.8290   2.8157  15.940   2.8157  -0.23  -4.24  2.80  -0.30  -10.21597      5.909429 
1 1 1 -13 4  20 o 210.766 2.0335 205.197 214.700 214.700 440.923  12.122  448.034  12.122  -0.55  -0.38  -0.65 -1.74  -1.686905      4.066923 
1 1 1 -13 4  21 o 123.877 1.5434 116.371 243.600 243.600 140.643  5.3928  166.939  5.3928  -3.19  -6.41  2.71  -3.58  -10.61377      3.086789 
1 1 1 -13 4  22 o 382.476 3.2183 373.208 184.600 184.600 1401.46  34.791  1530.51  34.791  -3.88  -0.31  -0.94 -0.15  -16.86978      6.436697 
1 1 1 -13 4  23 o 297.948 2.6395 290.439 151.500 151.500 869.055  22.239  908.857  22.239  -0.39  0.21   -0.04 0.05   -6.679321      5.278974 
1 1 1 -13 4  24 o 206.385 2.0521 199.222 202.300 202.300 430.423  11.979  422.263  11.979  -0.18  -0.07  -0.08 -0.08  1.977097       4.104252 
1 1 1 -13 4  25 o 118.031 1.7073 114.985 238.100 238.100 153.385  5.6792  126.087  5.6792  -3.61  -5.81  1.61  -3.27  11.56399       3.414579 
1 1 1 -13 4  26 o 210.611 2.2612 206.349 20.200  20.200  422.978  13.458  465.739  13.458  3.43   1.27   -1.33 -1.13  -10.15158      4.522394 
1 1 1 -13 4  27 o 201.849 2.0237 198.227 244.900 244.900 420.974  11.549  394.965  11.549  -1.26  -2.70  1.71  -2.04  6.442856       4.047417 
1 1 1 -13 4  28 o 84.487  2.0971 79.335  232.400 232.400 72.207   5.0110  70.727   5.0110  -0.14  -0.19  0.24  -0.90  0.8755493      4.194131 
1 1 1 -13 4  29 o 234.132 2.4724 228.144 169.700 169.700 535.846  16.369  562.667  16.369  -0.74  0.14   -0.23 0.09   -5.727722      4.944849 
1 1 1 -13 4  30 f 164.496 2.3084 160.054 15.400  15.400  277.563  10.738  264.535  10.738  0.37   0.10   -0.11 -0.07  3.960190       4.616843 
1 1 1 -13 4  31 o 157.856 2.2907 152.112 235.700 235.700 234.277  10.213  265.346  10.213  -2.34  -3.42  0.88  -2.24  -9.840698      4.581499 
1 1 1 -13 4  32 o 184.702 2.5138 180.824 251.200 251.200 328.008  13.124  355.926  13.124  -0.77  -2.26  1.16  -0.89  -7.557724      5.027539 
1 1 1 -13 4  33 o 193.578 2.5955 188.280 71.400  71.400  407.230  14.174  345.093  14.174  1.13   3.34   0.66  -0.50  16.04955       5.190908 
1 1 1 -13 4  34 o 217.000 2.7239 211.381 257.800 257.800 449.179  16.703  495.710  16.703  -0.35  -1.60  0.38  -0.17  -10.72141      5.447885 
1 1 1 -13 4  35 o 150.679 3.5611 146.877 71.000  71.000  226.164  15.176  230.269  15.176  0.04   0.12   0.16  -0.12  -1.361938      7.122138 
1 1 1 -13 4  36 o 78.105  6.5074 73.677  0.0000  0.0000  61.612   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 4  37 o 147.856 2.9224 144.177 65.700  65.700  196.957  12.170  243.536  12.170  1.39   3.08   0.58  -0.65  -15.75142      5.844862 
1 1 1 -13 4  38 o 65.258  7.3862 60.499  0.0000  0.0000  43.333   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 4  39 o 129.590 5.7634 126.309 0.0000  0.0000  170.041  14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 4  40 o 47.368  15.583 27.653  0.0000  0.0000  24.530   17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 4  41 o 48.906  15.649 45.576  0.0000  0.0000  27.060   17.276  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 4  42 o 64.916  15.547 62.110  0.0000  0.0000  49.490   19.949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 4  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 4  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 4  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 4  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 5  1  o 199.869 3.2586 186.387 283.500 283.500 399.785  18.421  399.641  18.421  0.00   -0.00  0.04  0.02   0.3582764E-01  6.517250 
1 1 1 -13 5  2  o 316.835 3.8419 308.884 23.100  23.100  1044.01  34.409  966.079  34.409  2.11   0.90   -0.69 -0.72  12.29877       7.683706 
1 1 1 -13 5  3  o 111.925 2.0679 97.842  176.100 176.100 107.093  6.4905  144.938  6.4905  -3.56  0.24   -0.79 0.11   -16.90654      4.135756 
1 1 1 -13 5  4  o 312.118 2.7268 303.959 357.600 357.600 930.190  24.053  1020.01  24.053  1.06   -0.04  -0.12 0.01   -14.38824      5.453558 
1 1 1 -13 5  5  o 595.828 5.0949 580.762 202.500 202.500 3506.15  85.856  3604.60  85.856  -0.34  -0.14  -0.06 -0.06  -8.261963      10.18976 
1 1 1 -13 5  6  o 204.800 1.9687 194.992 2.7000  2.7000  377.259  11.358  464.021  11.358  4.32   0.20   -0.73 -0.07  -21.18222      3.937429 
1 1 1 -13 5  7  o 419.139 4.1091 407.973 275.500 275.500 1642.23  48.631  1878.52  48.631  0.35   -3.61  0.50  0.10   -28.18655      8.218171 
1 1 1 -13 5  8  o 147.092 1.9386 113.277 302.200 302.200 215.952  8.0654  216.858  8.0654  0.01   -0.02  0.04  0.07   -0.3082275     3.877233 
1 1 1 -13 5  9  o 492.724 4.1059 480.493 91.200  91.200  2433.74  57.221  2426.58  57.221  -0.00  0.08   0.39  0.02   0.7264404      8.211791 
1 1 1 -13 5  10 o 363.443 2.8953 354.012 63.800  63.800  1253.47  29.732  1391.54  29.732  0.87   1.76   0.14  -0.19  -18.99414      5.790536 
1 1 1 -13 5  11 f 509.553 3.8351 496.909 104.000 104.000 2549.13  55.264  2649.40  55.264  -0.26  1.03   0.29  0.16   -9.838867      7.670129 
1 1 1 -13 5  12 o 173.999 1.6274 167.573 235.300 235.300 370.482  7.8745  241.961  7.8745  -8.86  -12.79 1.01  -2.70  36.93161       3.254707 
1 1 1 -13 5  13 o 194.456 1.6574 176.599 108.700 108.700 372.582  9.1153  383.892  9.1153  -0.36  1.05   1.90  1.45   -2.908249      3.314899 
1 1 1 -13 5  14 o 171.511 1.5466 149.713 43.000  43.000  276.991  7.4927  311.972  7.4927  0.99   0.93   -0.02 -0.28  -10.19809      3.093184 
1 1 1 -13 5  15 o 143.040 1.4778 133.876 165.300 165.300 189.083  5.9655  220.819  5.9655  -1.56  0.41   -0.29 0.16   -11.09358      2.955665 
1 1 1 -13 5  16 o 101.406 1.7584 92.597  237.100 237.100 73.734   4.8679  136.825  4.8679  -11.73 -18.10 2.08  -4.64  -31.10832      3.516817 
1 1 1 -13 5  17 o 230.963 2.2244 225.792 284.300 284.300 499.432  14.508  569.157  14.508  1.23   -4.84  1.20  0.65   -15.09438      4.448869 
1 1 1 -13 5  18 o 226.869 2.1503 222.810 234.800 234.800 498.001  13.792  532.219  13.792  -2.83  -4.02  1.73  -4.85  -7.541351      4.300555 
1 1 1 -13 5  19 o 199.327 1.9271 192.468 159.700 159.700 433.191  10.833  363.371  10.833  -6.10  2.26   -1.18 1.01   17.51399       3.854245 
1 1 1 -13 5  20 o 442.413 4.4355 431.209 194.300 194.300 1955.69  55.503  1970.48  55.503  -0.04  -0.01  -0.01 -0.01  -1.672028      8.871082 
1 1 1 -13 5  21 o 238.733 2.1984 232.845 240.200 240.200 581.327  14.842  559.517  14.842  -0.54  -0.94  0.35  -0.60  4.567825       4.396735 
1 1 1 -13 5  22 o 154.186 1.7087 148.132 248.300 248.300 249.645  7.4450  226.355  7.4450  -1.21  -3.05  1.43  -1.35  7.552338       3.417372 
1 1 1 -13 5  23 o 327.422 2.8608 318.764 307.900 307.900 1102.23  26.487  1045.97  26.487  1.14   -1.47  0.18  0.71   8.592377       5.721634 
1 1 1 -13 5  24 o 194.690 1.9738 188.748 248.100 248.100 415.677  10.833  344.711  10.833  -2.74  -6.81  1.34  -1.28  18.22533       3.947597 
1 1 1 -13 5  25 o 99.146  1.8088 88.846  318.700 318.700 106.902  5.0588  90.199   5.0588  0.46   -0.40  -0.01 0.06   8.423653       3.617674 
1 1 1 -13 5  26 o 106.030 1.7918 99.487  59.400  59.400  99.505   5.3451  126.326  5.3451  1.25   2.11   0.21  -0.38  -12.64779      3.583686 
1 1 1 -13 5  27 o 142.823 1.8101 136.940 131.200 131.200 216.811  7.3018  191.898  7.3018  -1.44  1.65   0.10  0.73   8.721268       3.620122 
1 1 1 -13 5  28 o 434.342 3.5740 423.295 77.200  77.200  1906.86  43.906  1880.28  43.906  0.06   0.27   0.16  -0.08  3.060089       7.148042 
1 1 1 -13 5  29 o 297.335 2.9821 290.202 89.000  89.000  931.479  25.055  842.425  25.055  0.07   3.73   1.07  -0.04  14.97525       5.964166 
1 1 1 -13 5  30 o 313.102 2.9229 305.500 66.900  66.900  1025.49  25.866  940.976  25.866  1.34   3.14   0.75  -0.78  13.49710       5.845736 
1 1 1 -13 5  31 o 119.413 2.4136 115.832 37.400  37.400  159.351  8.1131  127.232  8.1131  2.74   2.09   -0.24 -0.90  13.44841       4.827105 
1 1 1 -13 5  32 o 120.380 2.3131 115.790 243.900 243.900 142.170  7.8745  148.183  7.8745  -0.09  -0.17  0.05  -0.07  -2.497597      4.626173 
1 1 1 -13 5  33 o 207.836 2.6639 202.346 291.900 291.900 475.570  15.606  392.530  15.606  1.47   -3.67  0.49  0.47   19.97725       5.327880 
1 1 1 -13 5  34 o 112.361 3.1424 108.125 69.700  69.700  119.549  9.9743  134.105  9.9743  0.36   0.96   0.38  -0.33  -6.477264      6.284840 
1 1 1 -13 5  35 o 121.979 3.8871 118.863 68.200  68.200  118.976  13.172  184.072  13.172  2.00   5.01   0.75  -0.72  -26.68305      7.774174 
1 1 1 -13 5  36 o 170.374 2.6479 166.042 256.700 256.700 309.157  12.742  274.032  12.742  -0.26  -1.10  0.19  -0.09  10.30820       5.295753 
1 1 1 -13 5  37 o 66.616  7.4506 61.472  0.0000  0.0000  45.099   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 5  38 o 24.828  11.233 16.567  0.0000  0.0000  -5.5360  11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 5  39 o 130.070 6.2925 126.776 0.0000  0.0000  171.950  16.369  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 5  40 o 68.402  13.132 56.554  0.0000  0.0000  51.781   17.324  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 5  41 o 144.145 6.2906 140.494 0.0000  0.0000  211.847  18.135  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 5  42 o 43.957  15.493 37.258  0.0000  0.0000  21.189   16.990  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 5  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 5  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 5  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 5  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 6  1  o 417.132 5.5461 406.603 205.000 205.000 1663.42  65.382  1824.30  65.382  -1.27  -0.59  -0.15 -0.18  -19.28378      11.09219 
1 1 1 -13 6  2  o 126.857 1.9842 112.546 293.600 293.600 170.232  7.1109  151.954  7.1109  0.35   -0.81  0.18  0.19   7.204285       3.968426 
1 1 1 -13 6  3  o 240.292 2.3551 232.061 325.300 325.300 518.427  15.940  639.932  15.940  5.90   -4.08  -0.54 1.44   -25.28284      4.710127 
1 1 1 -13 6  4  f 450.473 3.8871 439.258 337.500 337.500 1941.32  49.490  2122.67  49.490  1.81   -0.75  -0.19 0.19   -20.12903      7.774244 
1 1 1 -13 6  5  o 383.592 3.5146 374.630 2.0000  2.0000  1472.10  38.132  1472.86  38.132  0.02   0.00   -1.20 -0.08  -0.9951782E-01 7.029109 
1 1 1 -13 6  6  o 272.475 2.8432 264.530 268.500 268.500 721.493  21.905  764.396  21.905  -0.01  -0.51  0.09  -0.00  -7.872986      5.686488 
1 1 1 -13 6  7  o 408.932 4.0480 398.175 66.500  66.500  1584.87  46.770  1765.55  46.770  1.01   2.32   0.27  -0.29  -22.09210      8.096040 
1 1 1 -13 6  8  o 360.282 3.5144 351.047 156.900 156.900 1208.37  35.745  1393.11  35.745  -2.20  0.94   -0.16 0.16   -25.63821      7.028887 
1 1 1 -13 6  9  o 190.388 1.6662 180.758 307.900 307.900 366.807  8.9721  358.312  8.9721  0.10   -0.13  0.02  0.09   2.230927       3.332445 
1 1 1 -13 6  10 o 51.561  2.2087 27.628  286.900 286.900 30.448   3.1975  23.003   3.1975  0.29   -0.96  0.29  0.20   7.219540       4.417435 
1 1 1 -13 6  11 o 83.237  1.3379 51.996  232.900 232.900 68.914   3.1498  69.677   3.1498  -0.04  -0.05  0.08  -0.30  -0.4586792     2.675794 
1 1 1 -13 6  12 o 171.536 1.5253 150.199 94.700  94.700  284.579  7.3972  304.193  7.3972  -0.04  0.48   0.11  0.02   -5.717361      3.050567 
1 1 1 -13 6  13 o 375.282 2.8642 365.379 13.200  13.200  1430.24  30.400  1388.68  30.400  0.72   0.17   -0.35 -0.17  5.538177       5.728480 
1 1 1 -13 6  14 o 229.167 2.2384 221.953 83.300  83.300  532.267  14.508  518.618  14.508  0.04   0.33   0.23  -0.06  2.977982       4.476849 
1 1 1 -13 6  15 o 111.629 1.6034 101.222 347.500 347.500 130.144  5.0588  119.262  5.0588  0.87   -0.19  -0.30 0.14   4.873787       3.206735 
1 1 1 -13 6  16 o 302.934 2.6604 295.661 295.900 295.900 863.997  22.764  974.478  22.764  2.60   -5.35  0.96  1.22   -18.23517      5.320874 
1 1 1 -13 6  17 o 130.311 1.5952 123.508 151.500 151.500 181.065  5.8701  159.017  5.8701  -1.37  0.74   -0.18 0.29   8.459961       3.190315 
1 1 1 -13 6  18 o 172.265 1.8944 166.652 167.700 167.700 319.560  9.2107  275.082  9.2107  -3.61  0.79   -0.83 0.38   12.91003       3.788773 
1 1 1 -13 6  19 o 114.282 1.8013 104.253 147.400 147.400 131.289  5.8223  130.048  5.8223  -0.07  0.04   -0.10 0.22   0.5428696      3.602540 
1 1 1 -13 6  20 o 71.890  1.9466 66.982  274.600 274.600 74.640   3.7225  32.977   3.7225  1.11   -13.68 2.50  0.41   28.97699       3.893159 
1 1 1 -13 6  21 o 128.225 1.5855 122.595 326.300 326.300 182.020  5.7269  147.849  5.7269  2.06   -1.37  -0.13 0.32   13.32446       3.170970 
1 1 1 -13 6  22 o 62.389  2.5960 57.391  298.400 298.400 62.709   4.1043  20.855   4.1043  5.99   -11.08 1.10  1.68   33.54269       5.192036 
1 1 1 -13 6  23 o 272.425 2.3294 265.587 113.900 113.900 724.165  17.944  762.154  17.944  -0.22  0.51   0.05  0.06   -6.972260      4.658756 
1 1 1 -13 6  24 o 76.866  2.0872 49.871  278.000 278.000 56.314   4.5338  62.041   4.5338  0.10   -0.69  0.43  0.12   -3.725243      4.174403 
1 1 1 -13 6  25 o 30.367  3.9578 24.833  339.800 339.800 2.3862   3.3884  18.183   3.3884  2.71   -1.00  -0.26 0.22   -24.46283      7.915685 
1 1 1 -13 6  26 o 241.252 2.2190 234.380 108.000 108.000 644.657  15.081  524.058  15.081  -3.49  10.73  2.18  1.59   24.99432       4.437996 
1 1 1 -13 6  27 o 227.353 2.2058 221.710 311.600 311.600 494.755  14.174  541.000  14.174  0.78   -0.88  0.02  0.18   -10.17023      4.411685 
1 1 1 -13 6  28 o 179.287 1.9770 174.566 56.500  56.500  331.110  10.022  312.640  10.022  0.46   0.70   0.13  -0.30  5.150742       3.953922 
1 1 1 -13 6  29 o 97.253  2.1868 91.992  171.400 171.400 81.179   5.9655  109.288  5.9655  -2.98  0.45   -0.54 0.17   -14.45177      4.373509 
1 1 1 -13 6  30 o 54.857  3.6787 50.311  314.600 314.600 42.999   5.3928  19.662   5.3928  2.35   -2.38  0.01  0.54   21.27087       7.357347 
1 1 1 -13 6  31 o 192.752 2.2413 187.694 324.500 324.500 379.836  12.217  364.517  12.217  0.57   -0.40  -0.13 0.39   3.973892       4.482638 
1 1 1 -13 6  32 o 167.628 2.4176 160.943 256.300 256.300 294.124  11.454  269.259  11.454  -0.20  -0.83  0.19  -0.10  7.416519       4.835119 
1 1 1 -13 6  33 o 139.058 2.4656 135.614 41.100  41.100  184.024  9.6880  203.829  9.6880  0.66   0.58   -0.03 -0.25  -7.121338      4.931180 
1 1 1 -13 6  34 o 118.041 3.0467 114.394 349.600 349.600 117.974  10.070  163.646  10.070  2.31   -0.42  -0.27 0.10   -19.34588      6.093309 
1 1 1 -13 6  35 o 241.187 2.8813 235.090 9.3000  9.3000  541.525  19.615  628.287  19.615  2.17   0.36   -0.26 -0.09  -17.98653      5.762566 
1 1 1 -13 6  36 o 75.627  6.3420 71.428  0.0000  0.0000  57.842   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 6  37 f 86.704  6.8253 83.225  0.0000  0.0000  76.359   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 6  38 o 59.758  12.162 49.683  0.0000  0.0000  38.943   14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 6  39 f 111.266 6.7126 108.447 0.0000  0.0000  126.230  14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 6  40 o 117.718 8.0677 114.738 0.0000  0.0000  143.077  18.994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 6  41 o 36.856  15.459 28.767  0.0000  0.0000  7.0632   19.233  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 6  42 o 130.900 8.0026 127.585 0.0000  0.0000  178.345  20.951  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 6  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 6  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 6  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 7  1  o 213.160 2.4032 205.062 165.100 165.100 488.026  14.460  422.263  14.460  -3.56  0.95   -0.96 0.55   15.42592       4.806320 
1 1 1 -13 7  2  o 328.751 6.2724 320.374 339.000 339.000 1067.59  58.319  1099.90  58.319  0.20   -0.08  -0.08 0.07   -4.913940      12.54479 
1 1 1 -13 7  3  o 428.218 3.7527 417.728 344.100 344.100 1775.53  45.433  1896.46  45.433  1.30   -0.37  -0.22 0.13   -14.12048      7.505366 
1 1 1 -13 7  4  o 300.376 2.7319 289.834 183.600 183.600 981.875  23.146  826.915  23.146  -7.19  -0.45  -1.63 -0.21  25.79434       5.463869 
1 1 1 -13 7  5  o 318.168 3.0453 308.751 110.900 110.900 979.203  27.394  1047.35  27.394  -0.24  0.64   0.07  0.06   -10.70975      6.090633 
1 1 1 -13 7  6  o 483.214 4.5783 470.902 10.400  10.400  2227.09  62.519  2452.92  62.519  1.25   0.23   -0.10 -0.04  -23.36758      9.156623 
1 1 1 -13 7  7  o 374.569 5.2556 365.196 179.100 179.100 1350.35  55.646  1462.93  55.646  -1.25  0.02   -0.29 0.01   -15.02808      10.51119 
1 1 1 -13 7  8  o 254.432 2.4670 248.069 29.400  29.400  649.716  17.753  645.659  17.753  0.16   0.09   -0.54 -0.88  0.7971802      4.933952 
1 1 1 -13 7  9  f 188.140 1.8982 179.364 195.300 195.300 322.663  10.070  386.947  10.070  -3.80  -1.04  -0.79 -0.46  -17.08421      3.796365 
1 1 1 -13 7  10 f 190.745 1.9310 170.119 213.700 213.700 342.563  10.404  385.992  10.404  -1.52  -1.01  -0.17 -0.41  -11.38405      3.861950 
1 1 1 -13 7  11 o 267.793 2.3542 260.791 125.800 125.800 670.189  17.801  766.401  17.801  -1.12  1.55   0.07  0.21   -17.96378      4.708304 
1 1 1 -13 7  12 o 67.189  1.7359 59.007  17.500  17.500  36.223   3.2452  55.074   3.2452  4.84   1.53   -1.13 -0.79  -14.02841      3.471749 
1 1 1 -13 7  13 o 122.336 1.4626 105.932 239.500 239.500 154.626  5.0588  144.843  5.0588  -0.59  -1.00  0.39  -0.70  3.998611       2.925161 
1 1 1 -13 7  14 o 156.986 1.7289 146.603 177.000 177.000 276.800  7.6359  218.004  7.6359  -6.77  0.35   -1.37 0.14   18.72659       3.457817 
1 1 1 -13 7  15 o 491.928 3.8441 479.286 333.300 333.300 2323.21  53.451  2527.42  53.451  2.21   -1.11  -0.19 0.26   -20.75626      7.688277 
1 1 1 -13 7  16 o 91.723  1.6011 82.596  49.600  49.600  99.839   4.1043  69.820   4.1043  3.32   3.91   0.16  -0.98  16.36370       3.202102 
1 1 1 -13 7  17 o 91.268  1.5945 87.237  143.400 143.400 100.555  4.0565  67.720   4.0565  -5.09  3.79   -0.36 1.20   17.98786       3.189051 
1 1 1 -13 7  18 o 79.007  1.9416 74.777  176.700 176.700 52.640   4.2952  73.113   4.2952  -5.87  0.34   -2.30 0.27   -12.95689      3.883168 
1 1 1 -13 7  19 o 290.800 2.5422 283.346 204.300 204.300 871.871  20.903  821.666  20.903  -1.42  -0.64  -0.30 -0.34  8.632355       5.084472 
1 1 1 -13 7  20 o 298.439 2.5757 290.315 303.100 303.100 944.316  21.714  840.851  21.714  2.52   -3.87  0.41  0.92   17.33450       5.151436 
1 1 1 -13 7  21 o 160.263 1.8636 156.255 105.400 105.400 254.942  8.4472  259.142  8.4472  -0.04  0.14   0.11  0.07   -1.310257      3.727131 
1 1 1 -13 7  22 o 95.431  1.7510 84.840  198.900 198.900 93.921   4.7247  88.385   4.7247  -0.62  -0.21  -0.43 -0.33  2.900528       3.502031 
1 1 1 -13 7  23 o 31.412  3.9132 22.424  217.900 217.900 9.0676   3.3884  11.120   3.3884  -0.39  -0.30  -0.10 -0.40  -3.767012      7.826344 
1 1 1 -13 7  24 o 63.452  2.1153 55.485  150.900 150.900 45.958   3.7702  35.029   3.7702  -2.11  1.17   -0.53 0.85   8.611835       4.230624 
1 1 1 -13 7  25 o 180.956 1.9338 176.069 223.300 223.300 304.814  9.8789  351.583  9.8789  -1.99  -1.88  -0.03 -0.54  -12.92293      3.867682 
1 1 1 -13 7  26 o 254.825 2.3868 248.357 353.700 353.700 612.682  17.181  689.327  17.181  0.67   -0.07  -0.03 0.01   -15.03873      4.773646 
1 1 1 -13 7  27 o 119.267 1.9811 115.672 128.200 128.200 138.829  6.6814  146.036  6.6814  -0.17  0.21   0.02  0.10   -3.021103      3.962201 
1 1 1 -13 7  28 o 135.758 2.0259 132.496 325.300 325.300 184.835  7.7790  184.215  7.7790  0.03   -0.02  -0.13 0.33   0.2285156      4.051761 
1 1 1 -13 7  29 o 173.187 2.1637 168.609 310.400 310.400 309.825  10.595  291.021  10.595  0.27   -0.32  0.01  0.08   5.428619       4.327340 
1 1 1 -13 7  30 o 50.903  3.4143 36.576  33.600  33.600  26.248   4.9156  25.771   4.9156  0.02   0.01   -0.01 -0.03  0.4687729      6.828588 
1 1 1 -13 7  31 o 137.003 2.3478 133.278 120.600 120.600 206.120  9.0676  170.805  9.0676  -0.21  0.35   0.01  0.01   12.88872       4.695570 
1 1 1 -13 7  32 o 161.978 2.5269 157.875 339.800 339.800 242.534  11.549  284.245  11.549  1.77   -0.65  -0.27 0.23   -12.87547      5.053725 
1 1 1 -13 7  33 o 48.766  6.7037 38.696  0.0000  0.0000  24.005   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 7  34 o 170.728 2.6771 166.323 17.800  17.800  265.919  12.885  320.324  12.885  1.77   0.57   -0.19 -0.14  -15.93333      5.354261 
1 1 1 -13 7  35 o 97.943  3.6913 94.989  35.600  35.600  84.949   10.165  109.097  10.165  0.98   0.70   -0.07 -0.22  -12.32775      7.382600 
1 1 1 -13 7  36 o 153.587 2.6333 149.691 171.500 171.500 216.667  11.406  258.140  11.406  -1.69  0.25   -0.26 0.08   -13.50119      5.266521 
1 1 1 -13 7  37 o 66.701  8.7291 63.643  0.0000  0.0000  45.767   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 7  38 o 134.639 5.5650 131.229 0.0000  0.0000  183.690  14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 7  39 o 111.815 8.1094 108.454 0.0000  0.0000  129.094  18.135  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 7  40 o 78.044  10.824 75.784  0.0000  0.0000  64.762   16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 7  41 o 46.943  16.229 40.177  0.0000  0.0000  25.103   18.565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 7  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 7  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 7  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 8  1  o 436.428 4.5661 425.754 137.100 137.100 1929.15  56.362  1887.20  56.362  -0.42  0.39   -0.04 0.50   4.806000       9.132282 
1 1 1 -13 8  2  o 198.776 2.6439 188.082 27.000  27.000  370.768  14.842  420.736  14.842  2.05   1.04   -0.41 -0.56  -12.56870      5.287741 
1 1 1 -13 8  3  o 238.875 2.5895 228.801 302.400 302.400 533.794  17.467  609.341  17.467  2.58   -4.07  0.81  1.71   -15.81316      5.179015 
1 1 1 -13 8  4  o 271.200 2.8497 264.314 307.800 307.800 726.170  21.858  745.927  21.858  0.06   -0.08  0.00  0.02   -3.642639      5.699379 
1 1 1 -13 8  5  o 232.248 2.3620 225.319 42.500  42.500  556.463  15.510  523.104  15.510  0.76   0.70   -0.03 -0.39  7.181778       4.723998 
1 1 1 -13 8  6  o 141.892 2.2552 132.307 184.800 184.800 158.253  8.8767  249.788  8.8767  -9.26  -0.78  -1.53 -0.26  -32.25516      4.510376 
1 1 1 -13 8  7  o 353.391 4.2657 343.230 161.600 161.600 1207.47  42.618  1295.09  42.618  -2.07  0.69   -0.79 0.59   -12.39722      8.531377 
1 1 1 -13 8  8  o 118.872 1.6287 104.720 153.700 153.700 123.319  5.4405  160.592  5.4405  -3.73  1.84   -0.69 0.91   -15.67758      3.257484 
1 1 1 -13 8  9  o 103.094 1.9831 60.458  281.300 281.300 112.915  5.7746  99.934   5.7746  0.12   -0.59  0.10  0.04   6.295708       3.966281 
1 1 1 -13 8  10 o 237.411 2.3836 228.355 41.800  41.800  506.496  15.940  624.565  15.940  6.13   5.48   -0.16 -1.43  -24.86603      4.767112 
1 1 1 -13 8  11 o 75.014  1.4934 66.568  348.300 348.300 43.715   3.1021  70.441   3.1021  8.43   -1.75  -2.08 0.90   -17.81361      2.986745 
1 1 1 -13 8  12 o 204.877 1.8510 198.597 2.7000  2.7000  381.077  10.690  460.633  10.690  8.07   0.38   -1.88 -0.18  -19.41551      3.702027 
1 1 1 -13 8  13 o 255.409 2.1077 247.791 165.900 165.900 664.415  15.224  641.125  15.224  -0.62  0.16   -0.21 0.11   4.559204       4.215299 
1 1 1 -13 8  14 o 176.585 1.6199 170.658 268.700 268.700 284.101  8.0654  341.084  8.0654  -0.14  -6.28  1.53  -0.07  -16.13458      3.239776 
1 1 1 -13 8  15 o 293.066 2.4820 285.621 330.300 330.300 880.271  20.569  839.323  20.569  1.19   -0.68  -0.27 0.46   6.986023       4.963948 
1 1 1 -13 8  16 o 189.276 1.9189 183.901 252.000 252.000 338.650  10.261  378.834  10.261  -1.39  -4.28  1.63  -1.18  -10.61511      3.837765 
1 1 1 -13 8  17 o 78.952  1.7345 46.602  310.300 310.300 66.957   3.8657  57.937   3.8657  0.73   -0.86  0.07  0.41   5.712265       3.468961 
1 1 1 -13 8  18 o 109.119 1.9948 93.202  27.800  27.800  117.592  6.1564  120.742  6.1564  0.05   0.03   -0.01 -0.02  -1.443283      3.989699 
1 1 1 -13 8  19 o 180.394 1.9549 174.108 287.500 287.500 326.480  9.9743  324.905  9.9743  0.01   -0.03  0.03  0.02   0.4365082      3.909738 
1 1 1 -13 8  20 o 200.677 1.9994 194.973 271.400 271.400 441.973  11.311  365.948  11.311  0.19   -7.79  1.95  0.10   18.94200       3.998756 
1 1 1 -13 8  21 o 230.436 2.1381 224.597 195.000 195.000 527.208  13.935  535.941  13.935  -0.20  -0.05  -0.13 -0.07  -1.895004      4.276270 
1 1 1 -13 8  22 o 361.786 3.0046 352.788 114.200 114.200 1270.42  30.734  1353.93  30.734  -0.89  1.99   0.41  0.46   -11.54233      6.009273 
1 1 1 -13 8  23 o 145.881 1.6773 141.665 66.100  66.100  217.001  6.9200  208.984  6.9200  0.12   0.28   0.09  -0.10  2.748016       3.354671 
1 1 1 -13 8  24 o 114.923 1.8943 110.792 269.100 269.100 129.380  6.1564  135.059  6.1564  -0.01  -0.47  0.44  -0.01  -2.470848      3.788606 
1 1 1 -13 8  25 o 136.568 1.7621 132.146 327.700 327.700 167.082  6.7768  207.361  6.7768  2.30   -1.46  -0.17 0.35   -14.74696      3.524225 
1 1 1 -13 8  26 o 215.573 2.1301 210.319 100.200 100.200 483.159  12.981  447.843  12.981  -0.41  2.29   0.97  0.36   8.191162       4.260226 
1 1 1 -13 8  27 o 239.024 2.3155 232.955 352.100 352.100 567.057  15.653  577.414  15.653  0.22   -0.03  -0.14 0.04   -2.166336      4.630937 
1 1 1 -13 8  28 o 117.094 2.0680 113.010 1.7000  1.7000  151.047  6.8245  124.178  6.8245  0.53   0.02   -0.03 -0.00  11.47314       4.136086 
1 1 1 -13 8  29 o 111.786 2.0251 107.565 85.200  85.200  118.022  6.3950  132.434  6.3950  0.03   0.40   0.05  -0.01  -6.446564      4.050263 
1 1 1 -13 8  30 o 195.579 2.5542 190.865 94.000  94.000  346.763  14.079  421.833  14.079  -0.21  3.06   0.42  0.06   -19.19177      5.108483 
1 1 1 -13 8  31 o 113.504 2.4254 106.989 61.900  61.900  122.746  7.7790  135.632  7.7790  0.22   0.42   0.06  -0.09  -5.676231      4.850729 
1 1 1 -13 8  32 o 80.353  3.1497 73.384  53.300  53.300  53.212   7.0632  77.599   7.0632  0.81   1.09   0.05  -0.15  -15.17484      6.299366 
1 1 1 -13 8  33 o 199.920 2.5365 194.876 81.700  81.700  373.727  14.317  429.087  14.317  0.13   0.87   0.06  -0.02  -13.84550      5.073040 
1 1 1 -13 8  34 o 153.723 2.5575 149.804 62.500  62.500  238.764  11.120  235.566  11.120  0.04   0.07   0.05  -0.07  1.040009       5.115018 
1 1 1 -13 8  35 o 84.563  3.5909 80.993  184.800 184.800 57.842   8.4472  87.908   8.4472  -1.88  -0.16  -0.26 -0.04  -17.77743      7.181710 
1 1 1 -13 8  36 f 131.736 3.6305 128.521 36.300  36.300  186.792  13.506  164.075  13.506  0.90   0.66   -0.12 -0.38  8.622025       7.261088 
1 1 1 -13 8  37 o 38.003  12.463 24.043  0.0000  0.0000  15.081   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 8  38 o 67.401  10.302 64.429  0.0000  0.0000  47.772   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 8  39 o 66.161  11.863 63.011  0.0000  0.0000  48.106   15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 8  40 f 25.970  11.646 22.596  0.0000  0.0000  -3.6270  12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 8  41 o 32.156  14.349 29.309  0.0000  0.0000  -2.1476  18.851  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 8  42 o 102.695 9.3873 98.331  0.0000  0.0000  112.199  19.281  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 8  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 8  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 9  1  o 152.299 1.9743 148.075 294.800 294.800 219.340  8.4949  245.111  8.4949  1.57   -3.40  1.45  1.70   -8.460617      3.948632 
1 1 1 -13 9  2  f 384.767 4.6337 374.803 59.300  59.300  1648.87  50.206  1327.44  50.206  2.00   3.37   0.12  -0.22  41.76834       9.267459 
1 1 1 -13 9  3  o 72.627  1.7027 63.359  20.700  20.700  58.319   3.4839  47.485   3.4839  3.25   1.23   -1.69 -1.49  7.458214       3.405379 
1 1 1 -13 9  4  o 298.704 3.2372 291.052 149.400 149.400 875.117  27.346  911.578  27.346  -0.62  0.36   -0.12 0.22   -6.103210      6.474470 
1 1 1 -13 9  5  o 63.498  1.8199 60.128  324.900 324.900 73.018   2.7203  17.276   2.7203  22.59  -15.90 -1.44 4.01   43.89219       3.639845 
1 1 1 -13 9  6  o 204.700 2.0046 194.837 122.000 122.000 400.310  11.597  438.537  11.597  -1.25  2.00   0.32  0.66   -9.337341      4.009132 
1 1 1 -13 9  7  f 231.153 2.1767 225.731 91.900  91.900  511.984  14.222  557.704  14.222  -0.10  2.93   1.07  0.07   -9.889481      4.353487 
1 1 1 -13 9  8  o 338.893 3.0969 330.348 278.600 278.600 1145.95  29.684  1153.59  29.684  0.01   -0.09  0.11  0.03   -1.126587      6.193729 
1 1 1 -13 9  9  o 220.768 2.1729 213.089 358.300 358.300 461.778  13.554  514.275  13.554  4.61   -0.14  -1.84 0.11   -11.88953      4.345883 
1 1 1 -13 9  10 o 221.633 2.1697 216.926 308.900 308.900 489.076  13.601  493.992  13.601  0.25   -0.31  0.34  1.55   -1.108932      4.339485 
1 1 1 -13 9  11 o 56.883  1.8757 48.191  165.700 165.700 43.143   2.9112  23.146   2.9112  -5.34  1.36   -0.95 0.52   17.57687       3.751349 
1 1 1 -13 9  12 o 271.754 2.7277 264.518 156.400 156.400 772.605  20.951  706.794  20.951  -2.36  1.03   -0.46 0.50   12.10864       5.455494 
1 1 1 -13 9  13 o 151.500 1.8822 142.633 22.000  22.000  230.030  8.0654  229.266  8.0654  0.03   0.01   -0.15 -0.15  0.2520142      3.764420 
1 1 1 -13 9  14 o 249.355 2.3618 243.048 331.600 331.600 633.108  16.656  611.680  16.656  0.22   -0.12  -0.02 0.04   4.296707       4.723664 
1 1 1 -13 9  15 o 143.648 1.5293 136.517 207.200 207.200 193.426  6.2041  219.865  6.2041  -2.81  -1.44  -0.67 -0.94  -9.202759      3.058689 
1 1 1 -13 9  16 o 146.738 1.7483 143.543 159.400 159.400 209.413  7.2541  221.583  7.2541  -1.74  0.65   -1.59 1.39   -4.146729      3.496659 
1 1 1 -13 9  17 o 106.314 1.4933 100.065 221.700 221.700 107.427  4.4861  118.881  4.4861  -0.18  -0.16  -0.00 -0.02  -5.386787      2.986619 
1 1 1 -13 9  18 o 129.720 1.6302 124.082 314.100 314.100 197.912  5.9178  141.215  5.9178  8.75   -9.02  0.10  3.36   21.85326       3.260347 
1 1 1 -13 9  19 o 39.976  3.0999 28.262  47.700  47.700  12.551   3.4361  19.901   3.4361  0.88   0.96   0.03  -0.36  -9.192291      6.199847 
1 1 1 -13 9  20 o 201.706 1.9850 197.020 87.700  87.700  384.036  11.311  431.139  11.311  0.11   2.82   0.72  -0.06  -11.67633      3.970073 
1 1 1 -13 9  21 o 142.021 1.9155 137.531 319.400 319.400 189.656  7.6836  214.520  7.6836  0.40   -0.34  -0.01 0.04   -8.753738      3.831031 
1 1 1 -13 9  22 o 236.478 2.1849 230.758 141.400 141.400 584.668  14.604  535.750  14.604  -3.10  2.47   -0.43 1.88   10.34286       4.369836 
1 1 1 -13 9  23 o 176.641 1.9695 171.401 256.500 256.500 274.891  9.7834  352.251  9.7834  -1.63  -6.76  1.10  -0.56  -21.89771      3.939026 
1 1 1 -13 9  24 o 126.128 1.8398 121.982 306.800 306.800 132.959  6.4905  187.890  6.4905  7.28   -9.71  1.02  3.49   -21.77563      3.679677 
1 1 1 -13 9  25 o 65.179  2.7292 56.627  242.100 242.100 38.275   5.0110  47.104   5.0110  -0.18  -0.34  0.03  -0.04  -6.772865      5.458386 
1 1 1 -13 9  26 o 109.392 2.0366 104.584 354.600 354.600 116.447  6.2996  123.224  6.2996  0.16   -0.01  -0.03 0.01   -3.097496      4.073262 
1 1 1 -13 9  27 o 69.753  2.5661 62.300  267.800 267.800 63.330   4.9156  36.079   4.9156  -0.23  -5.79  1.31  -0.10  19.53349       5.132288 
1 1 1 -13 9  28 o 278.874 2.5673 271.967 121.600 121.600 744.543  20.235  814.889  20.235  -1.88  3.07   0.55  1.08   -12.61240      5.134677 
1 1 1 -13 9  29 o 83.231  2.3541 77.539  281.200 281.200 73.161   5.5360  65.764   5.5360  0.20   -0.99  0.75  0.31   4.443802       4.708261 
1 1 1 -13 9  30 o 84.539  2.7996 79.150  152.400 152.400 60.991   6.6336  83.231   6.6336  -1.48  0.77   -0.17 0.24   -13.15331      5.599188 
1 1 1 -13 9  31 o 82.982  3.0441 78.098  221.500 221.500 54.787   7.0154  85.140   7.0154  -1.31  -1.16  -0.02 -0.18  -18.28863      6.088121 
1 1 1 -13 9  32 o 109.474 2.6982 105.701 83.300  83.300  123.939  8.3517  116.685  8.3517  0.04   0.36   0.21  -0.05  3.313141       5.396320 
1 1 1 -13 9  33 o 106.494 2.6250 103.824 264.700 264.700 95.925   7.8267  133.293  7.8267  -0.27  -2.96  0.48  -0.09  -17.54464      5.250093 
1 1 1 -13 9  34 o 56.030  5.3235 41.219  0.0000  0.0000  31.689   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 9  35 o 49.644  7.3542 44.435  0.0000  0.0000  25.151   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 9  36 o 78.698  6.7312 73.528  0.0000  0.0000  63.139   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 9  37 o 70.080  8.2060 65.198  0.0000  0.0000  50.731   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 9  38 o 70.552  8.9966 66.266  0.0000  0.0000  51.876   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 9  39 o 54.887  12.862 51.853  0.0000  0.0000  34.314   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 9  40 o 122.331 6.4761 119.232 0.0000  0.0000  153.958  15.844  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 9  41 o 179.311 6.5208 174.770 0.0000  0.0000  331.301  23.385  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 9  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 9  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 10 1  o 132.757 1.9585 125.621 213.600 213.600 152.860  7.3018  201.491  7.3018  -7.20  -4.78  -0.98 -2.33  -18.31570      3.917041 
1 1 1 -13 10 2  o 110.350 1.8132 102.692 307.600 307.600 145.940  5.5837  99.886   5.5837  4.01   -5.22  0.28  1.04   20.86719       3.626352 
1 1 1 -13 10 3  o 261.382 2.5499 254.843 213.200 213.200 681.309  18.851  686.368  18.851  -0.18  -0.11  -0.26 -0.60  -0.9677124     5.099710 
1 1 1 -13 10 4  o 105.183 1.7257 97.066  238.300 238.300 133.723  5.0588  89.817   5.0588  -2.48  -4.02  0.24  -0.48  20.87132       3.451485 
1 1 1 -13 10 5  o 225.081 2.2566 218.714 122.600 122.600 499.814  14.365  514.227  14.365  -0.20  0.32   0.07  0.16   -3.201675      4.513178 
1 1 1 -13 10 6  o 91.750  1.9312 81.449  345.800 345.800 82.849   5.0110  85.617   5.0110  0.30   -0.08  -0.42 0.23   -1.508453      3.862336 
1 1 1 -13 10 7  o 216.805 2.1193 211.161 234.000 234.000 496.951  12.981  444.502  12.981  -0.65  -0.90  0.03  -0.10  12.09586       4.238670 
1 1 1 -13 10 8  o 159.081 1.7105 154.070 156.700 156.700 270.357  7.6836  236.568  7.6836  -3.42  1.48   -0.88 0.93   10.61993       3.421023 
1 1 1 -13 10 9  o 170.184 1.8070 164.121 148.300 148.300 307.773  8.6858  272.314  8.6858  -3.06  1.88   -0.57 1.14   10.41788       3.613990 
1 1 1 -13 10 10 o 288.241 2.6870 280.736 359.100 359.100 822.524  21.905  841.137  21.905  0.68   -0.01  -0.65 0.02   -3.228577      5.374022 
1 1 1 -13 10 11 o 171.012 1.8352 160.796 310.200 310.200 291.546  8.8767  293.694  8.8767  0.11   -0.13  0.14  0.84   -0.6278839     3.670386 
1 1 1 -13 10 12 o 59.102  1.6850 51.350  162.300 162.300 33.836   2.8157  36.079   2.8157  -0.42  0.13   -0.46 0.32   -1.897591      3.370082 
1 1 1 -13 10 13 o 104.552 1.5634 99.005  338.600 338.600 127.041  4.5815  93.014   4.5815  5.39   -2.11  -0.92 0.85   16.27286       3.126870 
1 1 1 -13 10 14 o 260.939 2.5178 252.412 182.300 182.300 617.406  18.517  749.459  18.517  -12.53 -0.50  -3.39 -0.27  -25.30338      5.035563 
1 1 1 -13 10 15 o 220.396 2.2187 214.794 310.600 310.600 529.021  13.792  445.313  13.792  6.00   -6.99  0.44  2.89   18.99039       4.437376 
1 1 1 -13 10 16 o 137.416 1.5561 131.916 19.900  19.900  213.040  6.0132  166.271  6.0132  5.02   1.82   -0.75 -0.63  17.01758       3.112120 
1 1 1 -13 10 17 o 35.169  2.8444 16.094  58.700  58.700  11.024   2.8157  13.840   2.8157  0.43   0.70   0.32  -0.62  -4.003109      5.688840 
1 1 1 -13 10 18 o 96.039  1.7683 92.068  170.400 170.400 104.802  4.7724  80.606   4.7724  -4.30  0.73   -1.29 0.45   12.59702       3.536540 
1 1 1 -13 10 19 o 283.607 2.6351 275.489 152.200 152.200 866.812  21.094  747.073  21.094  -6.24  3.29   -0.96 1.41   21.11014       5.270237 
1 1 1 -13 10 20 o 106.095 1.7186 101.018 175.000 175.000 131.671  5.1065  95.114   5.1065  -6.79  0.59   -1.74 0.31   17.22826       3.437246 
1 1 1 -13 10 21 o 149.974 1.9372 145.805 284.200 284.200 213.374  8.2085  237.284  8.2085  0.82   -3.23  1.86  1.00   -7.971268      3.874308 
1 1 1 -13 10 22 o 46.856  3.0269 37.121  338.700 338.700 21.094   4.0088  22.955   4.0088  0.10   -0.04  -0.04 0.03   -1.986111      6.053759 
1 1 1 -13 10 23 f 107.083 1.9069 100.110 41.000  41.000  117.115  5.7746  112.486  5.7746  0.28   0.24   -0.05 -0.35  2.161514       3.813774 
1 1 1 -13 10 24 o 191.679 2.0526 186.792 143.000 143.000 351.583  11.120  384.513  11.120  -0.75  0.57   -0.04 0.15   -8.589783      4.105165 
1 1 1 -13 10 25 o 251.267 2.5336 245.263 114.000 114.000 603.805  17.992  662.028  17.992  -1.23  2.75   0.67  0.74   -11.58595      5.067279 
1 1 1 -13 10 26 o 181.076 1.9878 176.310 313.600 313.600 349.436  10.165  307.820  10.165  1.95   -2.05  0.04  0.74   11.49115       3.975555 
1 1 1 -13 10 27 o 96.967  2.1934 72.903  118.400 118.400 91.058   6.0132  97.357   6.0132  -0.35  0.65   0.43  0.65   -3.248322      4.386853 
1 1 1 -13 10 28 o 160.171 2.0782 156.084 333.300 333.300 272.791  9.4016  241.579  9.4016  1.72   -0.86  -0.34 0.46   9.743195       4.156308 
1 1 1 -13 10 29 o 58.191  3.3971 50.877  247.100 247.100 32.023   5.5837  36.079   5.5837  -0.11  -0.26  0.10  -0.11  -3.485569      6.794227 
1 1 1 -13 10 30 o 147.733 2.1930 144.038 268.700 268.700 215.808  9.1630  221.678  9.1630  -0.00  -0.17  0.11  -0.01  -1.986710      4.386064 
1 1 1 -13 10 31 o 103.049 2.5161 99.710  303.200 303.200 95.400   7.3018  118.308  7.3018  1.56   -2.39  0.44  1.00   -11.11484      5.032271 
1 1 1 -13 10 32 o 80.842  3.0834 76.564  144.000 144.000 73.447   7.0154  58.414   7.0154  -1.50  1.09   -0.25 0.75   9.297821       6.166781 
1 1 1 -13 10 33 o 52.543  6.4942 47.020  0.0000  0.0000  28.014   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 10 34 o 136.938 3.0716 133.521 159.900 159.900 199.391  11.883  178.727  11.883  -0.80  0.29   -0.19 0.16   7.545242       6.143190 
1 1 1 -13 10 35 o 149.052 3.1357 145.401 277.000 277.000 225.162  13.220  222.967  13.220  0.01   -0.11  0.38  0.09   0.7364197      6.271474 
1 1 1 -13 10 36 f 42.995  9.2024 39.728  0.0000  0.0000  19.949   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 10 37 o 25.725  11.503 4.6393  0.0000  0.0000  -3.5316  12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 10 38 o 51.648  11.961 42.752  0.0000  0.0000  30.018   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 10 39 o 42.758  14.001 38.952  0.0000  0.0000  20.760   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 10 40 o 50.152  13.123 47.629  0.0000  0.0000  29.303   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 10 41 o 40.038  14.917 29.076  0.0000  0.0000  17.085   15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 10 42 o 137.011 7.7676 132.754 0.0000  0.0000  197.434  21.285  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 11 1  o 210.150 2.4999 203.808 264.900 264.900 417.967  14.842  466.885  14.842  -0.31  -3.52  1.25  -0.22  -11.63861      4.999800 
1 1 1 -13 11 2  o 179.522 2.4369 173.795 124.400 124.400 340.082  12.361  305.577  12.361  -0.73  1.07   0.09  0.23   9.610123       4.873846 
1 1 1 -13 11 3  o 244.969 2.4798 238.792 249.900 249.900 591.969  17.181  609.532  17.181  -0.09  -0.25  0.06  -0.05  -3.584625      4.959625 
1 1 1 -13 11 4  o 154.738 1.7596 146.387 21.500  21.500  221.153  7.6836  258.712  7.6836  4.49   1.77   -1.23 -1.15  -12.13628      3.519279 
1 1 1 -13 11 5  o 291.179 2.6796 283.287 67.800  67.800  807.444  22.049  891.438  22.049  1.21   2.96   0.52  -0.51  -14.42313      5.359247 
1 1 1 -13 11 6  o 48.258  1.9970 19.968  28.200  28.200  21.619   2.7203  25.055   2.7203  0.77   0.42   -0.39 -0.58  -3.560154      3.994044 
1 1 1 -13 11 7  o 120.468 1.6636 116.084 201.500 201.500 175.720  5.5837  117.592  5.5837  -8.32  -3.27  -1.03 -0.96  24.12581       3.327195 
1 1 1 -13 11 8  o 194.024 1.9922 186.599 62.300  62.300  388.951  10.929  364.755  10.929  0.70   1.34   0.38  -0.56  6.235336       3.984476 
1 1 1 -13 11 9  f 127.623 1.4675 122.396 331.600 331.600 161.928  5.2974  163.980  5.2974  0.17   -0.09  -0.29 0.44   -0.8039856     2.935096 
1 1 1 -13 11 10 o 54.420  1.8313 45.681  209.400 209.400 23.480   2.7680  36.509   2.7680  -4.37  -2.46  -0.98 -1.62  -11.97050      3.662597 
1 1 1 -13 11 11 o 184.549 1.9659 180.394 346.400 346.400 346.381  10.261  335.405  10.261  0.88   -0.21  -0.93 0.48   2.973892       3.931811 
1 1 1 -13 11 12 o 173.050 1.9894 167.735 150.400 150.400 293.694  9.7357  305.816  9.7357  -0.91  0.52   -0.53 0.89   -3.502441      3.978763 
1 1 1 -13 11 13 o 299.439 3.0284 292.550 340.100 340.100 941.214  25.628  856.790  25.628  4.09   -1.48  -1.28 1.06   14.09698       6.056879 
1 1 1 -13 11 14 o 153.307 1.9087 149.203 61.000  61.000  216.667  8.2563  254.560  8.2563  1.17   2.11   0.24  -0.39  -12.35855      3.817392 
1 1 1 -13 11 15 o 105.357 1.8419 96.767  101.000 101.000 112.581  5.4883  109.622  5.4883  -0.04  0.19   0.21  0.08   1.404221       3.683710 
1 1 1 -13 11 16 f 50.458  2.5918 45.621  173.900 173.900 36.652   3.4839  16.369   3.4839  -5.61  0.60   -1.16 0.25   20.09859       5.183685 
1 1 1 -13 11 17 o 42.882  3.2988 38.190  327.700 327.700 15.558   3.9611  21.571   3.9611  2.02   -1.28  -0.96 2.02   -7.011372      6.597571 
1 1 1 -13 11 18 o 335.545 3.5328 326.855 176.900 176.900 1182.03  33.502  1078.90  33.502  -2.22  0.12   -0.43 0.05   15.36780       7.065626 
1 1 1 -13 11 19 o 44.202  3.3284 37.199  344.200 344.200 13.172   3.9611  27.298   3.9611  2.78   -0.79  -0.54 0.33   -15.97928      6.656804 
1 1 1 -13 11 20 f 102.255 1.7606 95.983  111.000 111.000 91.296   5.0588  118.928  5.0588  -0.54  1.41   0.11  0.10   -13.51138      3.521174 
1 1 1 -13 11 21 o 194.977 2.0026 189.661 156.400 156.400 354.876  11.024  407.230  11.024  -3.28  1.43   -0.60 0.64   -13.42554      4.005202 
1 1 1 -13 11 22 o 146.229 1.7202 137.647 0.4000  0.4000  222.156  7.1109  206.025  7.1109  1.12   0.01   -0.46 -0.01  5.515579       3.440391 
1 1 1 -13 11 23 o 52.335  2.6160 45.520  344.500 344.500 33.025   3.8179  22.383   3.8179  3.53   -0.98  -1.69 1.02   10.16759       5.232087 
1 1 1 -13 11 24 o 266.583 2.4389 259.689 211.400 211.400 678.445  18.374  746.405  18.374  -1.74  -1.06  -0.17 -0.32  -12.74634      4.877798 
1 1 1 -13 11 25 o 217.504 2.2455 212.114 130.100 130.100 443.548  13.792  505.207  13.792  -1.47  1.74   0.07  0.39   -14.17436      4.491028 
1 1 1 -13 11 26 o 94.444  2.1310 86.701  211.800 211.800 82.419   5.6792  96.546   5.6792  -0.39  -0.24  -0.02 -0.05  -7.478683      4.262031 
1 1 1 -13 11 27 o 117.610 2.2341 110.198 23.700  23.700  123.605  7.3972  154.435  7.3972  2.68   1.17   -0.52 -0.56  -13.10680      4.468219 
1 1 1 -13 11 28 o 196.138 2.3172 191.153 144.400 144.400 408.709  12.838  363.180  12.838  -0.75  0.54   -0.03 0.09   11.60634       4.634302 
1 1 1 -13 11 29 o 130.991 2.2692 127.529 162.200 162.200 180.779  8.3994  163.503  8.3994  -1.76  0.57   -0.99 0.71   6.594391       4.538435 
1 1 1 -13 11 30 o 107.330 2.6762 103.451 146.200 146.200 132.243  8.0654  100.173  8.0654  -2.01  1.35   -0.18 0.42   14.94023       5.352391 
1 1 1 -13 11 31 o 68.407  3.3259 62.262  295.700 295.700 41.281   6.3950  53.356   6.3950  0.45   -0.93  0.18  0.23   -8.825233      6.651780 
1 1 1 -13 11 32 o 62.559  5.4545 56.717  0.0000  0.0000  39.563   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 11 33 o 47.999  7.4570 41.782  0.0000  0.0000  23.576   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 11 34 o 134.579 2.6677 131.322 126.500 126.500 164.839  10.118  200.584  10.118  -1.79  2.42   0.23  0.74   -13.28046      5.335420 
1 1 1 -13 11 35 o 95.451  4.5999 92.978  0.0000  0.0000  92.060   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 11 36 o 70.560  7.3047 68.344  0.0000  0.0000  51.351   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 11 37 o 50.550  11.533 46.862  0.0000  0.0000  28.634   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 11 38 o 37.338  12.436 32.133  0.0000  0.0000  15.129   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 11 39 o 42.552  12.063 38.255  0.0000  0.0000  20.760   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 11 40 o 85.593  9.0326 82.304  0.0000  0.0000  77.981   15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 11 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 12 1  o 66.866  1.4676 61.272  258.800 258.800 40.995   2.7680  48.631   2.7680  -0.21  -1.08  0.33  -0.14  -5.709831      2.935178 
1 1 1 -13 12 2  o 152.590 2.4892 145.913 52.200  52.200  207.170  10.690  260.669  10.690  3.36   4.33   0.33  -1.30  -17.53020      4.978460 
1 1 1 -13 12 3  o 220.898 2.4312 214.982 59.300  59.300  464.880  15.176  512.891  15.176  1.08   1.82   0.24  -0.45  -10.86711      4.862422 
1 1 1 -13 12 4  o 241.786 2.4844 236.459 30.400  30.400  580.993  16.990  589.822  16.990  0.50   0.29   -0.67 -1.20  -1.825775      4.968780 
1 1 1 -13 12 5  o 137.322 1.6203 131.216 277.700 277.700 214.568  6.2519  164.457  6.2519  0.86   -6.31  1.19  0.33   18.24557       3.240648 
1 1 1 -13 12 6  o 276.411 2.7897 269.221 273.900 273.900 761.772  21.810  768.930  21.810  0.01   -0.21  0.41  0.06   -1.294922      5.579394 
1 1 1 -13 12 7  o 206.684 2.1426 200.663 166.800 166.800 399.212  12.504  457.006  12.504  -3.99  0.93   -0.93 0.46   -13.98123      4.285120 
1 1 1 -13 12 8  o 277.234 2.7510 270.653 232.800 232.800 764.158  21.571  775.707  21.571  -0.30  -0.39  0.24  -0.86  -2.082947      5.502036 
1 1 1 -13 12 9  o 145.837 1.6491 138.933 37.800  37.800  234.612  6.7768  192.089  6.7768  2.91   2.26   -0.18 -0.68  14.57867       3.298163 
1 1 1 -13 12 10 o 83.679  1.4727 77.808  317.400 317.400 72.636   3.4839  67.530   3.4839  0.33   -0.30  -0.02 0.22   3.051208       2.945396 
1 1 1 -13 12 11 o 163.822 2.0404 158.984 301.600 301.600 258.664  9.4494  278.852  9.4494  0.54   -0.88  0.16  0.31   -6.161346      4.080802 
1 1 1 -13 12 12 o 32.584  3.0035 23.823  93.800  93.800  10.595   2.7680  10.690   2.7680  -0.00  0.02   0.34  0.05   -0.1464653     6.006978 
1 1 1 -13 12 13 o 277.762 2.8152 270.910 169.600 169.600 812.407  22.096  734.903  22.096  -2.21  0.40   -0.39 0.15   13.95148       5.630426 
1 1 1 -13 12 14 o 195.410 2.0989 190.458 101.100 101.100 393.390  11.597  371.389  11.597  -0.03  0.16   0.01  0.00   5.629395       4.197757 
1 1 1 -13 12 15 o 141.858 1.8169 137.648 17.900  17.900  179.013  7.2541  225.162  7.2541  4.40   1.43   -0.76 -0.55  -16.26599      3.633751 
1 1 1 -13 12 16 o 172.382 2.0673 168.103 303.300 303.300 282.574  10.070  312.879  10.070  0.81   -1.23  0.14  0.33   -8.790009      4.134631 
1 1 1 -13 12 17 o 69.025  1.9213 62.175  209.500 209.500 54.740   3.7225  41.138   3.7225  -1.95  -1.10  -0.32 -0.53  9.852432       3.842633 
1 1 1 -13 12 18 o 259.412 2.7123 252.841 200.300 200.300 676.298  19.901  672.480  19.901  -0.02  -0.01  -0.01 -0.01  0.7358704      5.424635 
1 1 1 -13 12 19 o 147.915 2.1156 143.742 10.0000 10.0000 237.189  8.8290  201.682  8.8290  1.81   0.32   -0.28 -0.10  12.00241       4.231113 
1 1 1 -13 12 20 o 157.624 1.9410 153.302 151.900 151.900 231.891  8.6381  266.157  8.6381  -2.43  1.30   -0.43 0.65   -10.86948      3.881971 
1 1 1 -13 12 21 f 134.142 1.8908 129.165 197.500 197.500 138.973  7.0154  226.642  7.0154  -14.76 -4.64  -2.19 -1.53  -32.67773      3.781503 
1 1 1 -13 12 22 o 47.472  2.7728 41.137  169.700 169.700 17.038   3.6270  28.921   3.6270  -1.89  0.34   -0.35 0.13   -12.51618      5.545697 
1 1 1 -13 12 23 o 179.218 2.0167 174.844 183.300 183.300 305.530  10.213  338.173  10.213  -1.38  -0.08  -0.33 -0.04  -9.107162      4.033447 
1 1 1 -13 12 24 o 60.476  2.7114 56.528  346.900 346.900 24.053   4.3906  51.924   4.3906  3.07   -0.72  -0.30 0.15   -23.04284      5.422796 
1 1 1 -13 12 25 o 193.212 2.2381 188.190 29.000  29.000  354.160  12.217  394.487  12.217  2.26   1.25   -0.50 -0.80  -10.43588      4.476130 
1 1 1 -13 12 26 o 114.763 2.2210 112.242 173.200 173.200 136.491  7.2063  127.566  7.2063  -1.08  0.13   -1.16 0.28   3.888176       4.442058 
1 1 1 -13 12 27 o 69.629  2.7458 65.640  7.1000  7.1000  44.622   5.3928  52.878   5.3928  1.07   0.13   -0.57 -0.15  -5.928795      5.491547 
1 1 1 -13 12 28 o 100.496 2.5551 96.805  155.200 155.200 107.141  7.2541  95.734   7.2541  -0.17  0.08   -0.01 0.01   5.674866       5.110172 
1 1 1 -13 12 29 o 32.389  8.2315 22.977  0.0000  0.0000  11.120   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 12 30 o 93.725  2.6667 90.016  174.800 174.800 71.872   6.9677  106.377  6.9677  -2.93  0.27   -0.44 0.08   -18.40724      5.333477 
1 1 1 -13 12 31 o 60.475  3.9763 57.331  212.700 212.700 25.246   6.4905  51.017   6.4905  -1.71  -1.10  -0.10 -0.22  -21.30706      7.952644 
1 1 1 -13 12 32 o 22.929  9.2663 9.8813  0.0000  0.0000  2.6248   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 12 33 o 55.967  5.7132 52.834  0.0000  0.0000  31.832   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 12 34 o 44.587  9.9897 37.249  0.0000  0.0000  21.667   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 12 35 o 31.591  11.616 19.380  0.0000  0.0000  9.2585   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 12 36 o 50.540  10.035 45.153  0.0000  0.0000  28.062   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 12 37 o 38.969  12.095 35.240  0.0000  0.0000  16.942   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 12 38 o 75.040  8.2042 69.962  0.0000  0.0000  59.321   12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 12 39 o 49.621  13.119 43.639  0.0000  0.0000  29.016   13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 13 1  o 186.693 1.9884 181.377 287.300 287.300 352.872  10.499  344.950  10.499  0.04   -0.13  0.04  0.03   2.121719       3.976850 
1 1 1 -13 13 2  o 182.218 2.4724 176.988 223.500 223.500 334.450  12.742  330.680  12.742  -0.13  -0.12  -0.02 -0.40  1.034531       4.944795 
1 1 1 -13 13 3  o 126.491 1.7127 122.265 330.100 330.100 174.909  6.1087  145.988  6.1087  1.60   -0.92  -0.15 0.25   11.43198       3.425346 
1 1 1 -13 13 4  o 58.118  1.7190 49.379  214.100 214.100 37.177   2.8157  30.591   2.8157  -0.88  -0.59  -0.15 -0.37  5.665947       3.438024 
1 1 1 -13 13 5  o 64.951  1.5067 57.437  347.700 347.700 42.427   2.7680  41.997   2.7680  0.06   -0.01  -0.29 0.13   0.3306503      3.013495 
1 1 1 -13 13 6  o 218.870 2.3528 213.225 217.400 217.400 460.203  14.556  499.719  14.556  -0.74  -0.57  -0.04 -0.14  -9.027130      4.705571 
1 1 1 -13 13 7  o 75.158  1.5503 66.205  123.500 123.500 59.130   3.2930  53.976   3.2930  -0.38  0.58   0.17  0.41   3.428925       3.100533 
1 1 1 -13 13 8  o 231.921 2.4461 226.492 228.600 228.600 516.899  16.035  561.044  16.035  -1.74  -1.98  0.14  -1.09  -9.517197      4.892103 
1 1 1 -13 13 9  o 168.411 1.9741 163.309 149.800 149.800 289.876  9.4016  278.040  9.4016  -0.92  0.54   -0.55 0.98   3.513901       3.948104 
1 1 1 -13 13 10 o 359.397 3.5874 350.350 38.000  38.000  1321.96  36.461  1271.08  36.461  0.46   0.36   -0.04 -0.14  7.077667       7.174716 
1 1 1 -13 13 11 o 111.928 1.6340 101.018 240.700 240.700 138.018  5.1542  113.345  5.1542  -0.85  -1.51  0.14  -0.23  11.02194       3.268031 
1 1 1 -13 13 12 o 104.024 1.6110 92.567  241.400 241.400 118.547  4.7247  98.502   4.7247  -1.05  -1.92  0.30  -0.47  9.634399       3.221981 
1 1 1 -13 13 13 o 99.515  1.9668 94.219  304.700 304.700 99.886   5.5360  98.407   5.5360  0.11   -0.16  0.29  0.77   0.7433319      3.933699 
1 1 1 -13 13 14 o 220.433 2.4204 214.980 25.700  25.700  466.407  15.081  507.498  15.081  1.87   0.90   -0.44 -0.55  -9.320389      4.840886 
1 1 1 -13 13 15 o 174.712 2.0958 170.346 204.200 204.200 301.616  10.356  309.682  10.356  -0.22  -0.10  -0.09 -0.10  -2.308182      4.191678 
1 1 1 -13 13 16 o 118.583 1.9799 113.946 316.500 316.500 133.389  6.6336  148.374  6.6336  0.63   -0.60  -0.01 0.23   -6.318497      3.959828 
1 1 1 -13 13 17 o 102.702 2.2198 96.357  80.100  80.100  121.887  6.3950  90.533   6.3950  0.44   2.51   0.35  -0.13  15.26495       4.439677 
1 1 1 -13 13 18 o 144.265 2.1637 140.273 13.700  13.700  208.984  8.8290  207.886  8.8290  0.07   0.02   -0.38 -0.20  0.3804321      4.327481 
1 1 1 -13 13 19 o 52.467  3.3458 44.558  187.800 187.800 26.773   4.9633  28.491   4.9633  -0.12  -0.02  -0.10 -0.03  -1.637287      6.691589 
1 1 1 -13 13 20 o 63.068  3.2763 57.883  156.400 156.400 36.032   5.8223  44.002   5.8223  -0.71  0.31   -0.21 0.23   -6.318501      6.552510 
1 1 1 -13 13 21 o 74.824  3.1879 70.379  133.300 133.300 47.533   6.6814  65.573   6.6814  -0.61  0.64   0.01  0.11   -12.05473      6.375880 
1 1 1 -13 13 22 o 126.487 1.9124 122.241 4.8000  4.8000  147.420  6.8245  173.525  6.8245  1.17   0.10   -0.18 -0.03  -10.31930      3.824704 
1 1 1 -13 13 23 o 56.212  2.5180 51.887  12.800  12.800  26.582   3.9611  37.225   3.9611  0.97   0.22   -0.17 -0.08  -9.466320      5.036092 
1 1 1 -13 13 24 o 75.799  2.2760 66.254  340.400 340.400 47.676   4.8201  68.436   4.8201  2.62   -0.94  -0.50 0.41   -13.69401      4.551982 
1 1 1 -13 13 25 o 64.250  2.9623 60.987  3.6000  3.6000  33.359   5.2974  50.444   5.2974  1.92   0.12   -0.40 -0.05  -13.29596      5.924638 
1 1 1 -13 13 26 o 105.571 2.1931 101.875 33.100  33.100  119.072  6.5382  104.659  6.5382  0.38   0.25   -0.03 -0.06  6.826080       4.386123 
1 1 1 -13 13 27 o 178.738 2.2373 174.237 189.700 189.700 321.660  11.311  319.274  11.311  -0.03  -0.01  -0.03 -0.01  0.6674957      4.474629 
1 1 1 -13 13 28 o 114.528 2.5782 111.974 183.100 183.100 131.003  8.3517  132.577  8.3517  -0.15  -0.01  -0.78 -0.08  -0.6875610     5.156490 
1 1 1 -13 13 29 o 56.779  3.4478 47.879  33.600  33.600  33.264   5.5360  31.832   5.5360  0.07   0.04   -0.03 -0.08  1.260784       6.895609 
1 1 1 -13 13 30 o 44.015  5.3671 28.614  0.0000  0.0000  19.615   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 13 31 o 55.388  5.9884 52.519  0.0000  0.0000  31.212   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 13 32 o 158.941 2.5261 154.827 28.000  28.000  228.694  11.311  281.095  11.311  2.45   1.30   -0.23 -0.34  -16.48444      5.052287 
1 1 1 -13 13 33 o 66.822  6.5706 62.252  0.0000  0.0000  45.815   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 13 34 o 81.304  5.6057 79.150  0.0000  0.0000  67.434   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 13 35 o 21.250  9.1711 13.452  0.0000  0.0000  -0.0477  7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 13 36 o 75.864  7.2029 72.522  0.0000  0.0000  59.798   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 13 37 o 78.108  8.2485 74.945  0.0000  0.0000  64.284   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 13 38 o 52.226  12.638 41.214  0.0000  0.0000  32.023   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 14 1  o 35.919  2.0237 27.685  117.800 117.800 13.840   2.0521  12.026   2.0521  -0.02  0.04   0.00  0.00   2.524464       4.047381 
1 1 1 -13 14 2  o 60.210  1.8438 54.572  223.900 223.900 43.095   3.1021  30.066   3.1021  -2.00  -1.93  -0.03 -0.77  10.81943       3.687535 
1 1 1 -13 14 3  o 66.418  1.6791 60.199  16.300  16.300  41.472   3.1498  46.913   3.1498  0.87   0.25   -0.46 -0.29  -4.095688      3.358148 
1 1 1 -13 14 4  o 151.022 1.9512 146.736 141.100 141.100 265.966  8.2563  193.569  8.2563  -4.53  3.66   -0.15 0.70   23.96912       3.902422 
1 1 1 -13 14 5  o 60.370  2.3197 54.026  235.700 235.700 43.333   3.9134  30.257   3.9134  -0.33  -0.48  0.01  -0.04  10.83024       4.639433 
1 1 1 -13 14 6  o 200.401 2.2518 193.969 260.400 260.400 355.401  12.695  451.899  12.695  -1.71  -10.15 2.32  -0.80  -24.07625      4.503562 
1 1 1 -13 14 7  o 81.982  1.4680 72.643  184.300 184.300 60.037   3.3884  74.879   3.3884  -1.88  -0.14  -0.45 -0.07  -9.052071      2.935941 
1 1 1 -13 14 8  o 63.047  1.8038 56.370  53.900  53.900  44.956   3.1975  34.934   3.1975  1.25   1.72   0.25  -0.79  7.948029       3.607612 
1 1 1 -13 14 9  o 191.297 2.1435 185.659 341.400 341.400 370.959  11.597  361.939  11.597  0.16   -0.05  -0.05 0.04   2.357544       4.286922 
1 1 1 -13 14 10 o 66.731  1.8294 57.250  84.300  84.300  39.659   3.4361  49.776   3.4361  0.27   2.67   1.43  -0.29  -7.580795      3.658719 
1 1 1 -13 14 11 o 191.924 2.2159 187.128 195.500 195.500 377.545  12.026  360.317  12.026  -0.48  -0.13  -0.14 -0.08  4.488327       4.431826 
1 1 1 -13 14 12 o 129.160 1.7806 125.099 258.200 258.200 180.063  6.4905  154.387  6.4905  -0.84  -4.02  1.80  -0.79  9.939423       3.561207 
1 1 1 -13 14 13 o 151.293 1.9852 147.443 312.700 312.700 227.167  8.4949  231.175  8.4949  0.11   -0.12  0.01  0.17   -1.324844      3.970407 
1 1 1 -13 14 14 o 128.317 1.8685 124.493 38.700  38.700  171.902  6.7768  157.919  6.7768  0.29   0.23   -0.01 -0.05  5.448662       3.736968 
1 1 1 -13 14 15 o 142.042 1.8549 138.145 84.600  84.600  212.372  7.4450  191.851  7.4450  0.08   0.84   0.16  -0.03  7.223694       3.709821 
1 1 1 -13 14 16 o 261.457 2.7979 254.705 250.100 250.100 646.089  20.665  725.645  20.665  -0.78  -2.15  0.31  -0.26  -15.21397      5.595788 
1 1 1 -13 14 17 o 107.315 2.3459 102.778 282.600 282.600 122.460  7.1109  108.525  7.1109  0.02   -0.10  0.00  0.00   6.492783       4.691863 
1 1 1 -13 14 18 o 68.702  2.8336 61.461  309.800 309.800 51.828   5.4883  43.047   5.4883  0.03   -0.03  0.00  0.00   6.390854       5.667139 
1 1 1 -13 14 19 o 188.399 2.5370 183.639 300.100 300.100 373.871  13.506  338.173  13.506  0.20   -0.34  0.01  0.02   9.473969       5.073905 
1 1 1 -13 14 20 o 121.381 2.3076 117.237 82.700  82.700  146.704  7.9222  148.613  7.9222  0.01   0.07   0.12  -0.03  -0.7863541     4.615158 
1 1 1 -13 14 21 o 96.383  2.5833 91.545  32.700  32.700  109.479  6.9677  78.172   6.9677  0.75   0.48   -0.02 -0.05  16.24100       5.166620 
1 1 1 -13 14 22 o 140.260 2.2978 136.682 328.600 328.600 195.478  9.1153  199.009  9.1153  0.06   -0.04  -0.02 0.04   -1.258942      4.595531 
1 1 1 -13 14 23 o 150.977 2.3916 147.155 201.200 201.200 228.980  10.213  228.312  10.213  -0.00  -0.00  -0.00 -0.00  0.2212677      4.783267 
1 1 1 -13 14 24 o 152.727 2.0330 149.032 312.300 312.300 230.603  8.7812  237.046  8.7812  0.23   -0.25  0.03  0.36   -2.109238      4.065902 
1 1 1 -13 14 25 o 123.804 2.2051 119.896 238.700 238.700 171.854  7.6836  136.682  7.6836  -0.88  -1.44  0.10  -0.19  14.20493       4.410198 
1 1 1 -13 14 26 o 100.442 2.1335 97.880  296.400 296.400 100.459  6.0610  101.986  6.0610  0.02   -0.04  0.04  0.05   -0.7602310     4.266983 
1 1 1 -13 14 27 o 112.231 2.4058 109.381 300.700 300.700 128.807  7.6359  124.321  7.6359  0.05   -0.08  0.02  0.03   1.998596       4.811508 
1 1 1 -13 14 28 o 105.098 2.2135 102.491 153.600 153.600 97.023   6.5382  125.753  6.5382  -1.61  0.80   -0.13 0.18   -13.66814      4.426954 
1 1 1 -13 14 29 o 52.214  5.2556 45.652  0.0000  0.0000  27.632   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 14 30 o 102.782 2.6332 100.304 119.600 119.600 97.930   7.6359  115.158  7.6359  -0.61  1.08   0.17  0.28   -8.381027      5.266325 
1 1 1 -13 14 31 o 81.077  2.9719 78.659  105.000 105.000 74.736   6.7768  58.605   6.7768  -0.09  0.33   0.02  0.01   9.947823       5.943852 
1 1 1 -13 14 32 o 28.698  9.3904 21.099  0.0000  0.0000  8.4949   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 14 33 o 74.844  5.8345 71.433  0.0000  0.0000  57.317   8.7335  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 14 34 o 77.451  5.7613 72.677  0.0000  0.0000  61.421   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 14 35 o 18.758  8.8088 8.2505  0.0000  0.0000  -7.8745  8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 14 36 o 19.797  9.4999 9.8013  0.0000  0.0000  -13.4105 10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 15 1  o 187.515 2.2949 182.935 174.800 174.800 359.744  12.170  344.663  12.170  -0.75  0.07   -0.47 0.09   4.021210       4.589873 
1 1 1 -13 15 2  o 119.674 2.1684 112.681 329.200 329.200 127.041  7.3018  160.782  7.3018  3.95   -2.35  -0.66 1.22   -14.09697      4.336844 
1 1 1 -13 15 3  o 116.725 1.5901 112.102 239.300 239.300 135.870  5.2496  136.825  5.2496  -0.05  -0.09  0.33  -0.60  -0.4088669     3.180206 
1 1 1 -13 15 4  o 143.764 1.8094 140.212 103.000 103.000 218.051  7.3495  196.003  7.3495  -0.35  1.54   0.44  0.22   7.668304       3.618731 
1 1 1 -13 15 5  o 126.429 2.8049 122.978 23.400  23.400  199.248  9.8312  125.419  9.8312  6.96   3.01   -0.75 -0.80  29.19789       5.609827 
1 1 1 -13 15 6  o 129.010 1.6948 125.525 183.700 183.700 148.804  6.1564  185.360  6.1564  -3.51  -0.23  -0.68 -0.09  -14.16812      3.389640 
1 1 1 -13 15 7  o 218.418 2.3177 212.888 151.100 151.100 483.636  14.317  472.134  14.317  -0.01  0.01   -0.00 0.00   2.632919       4.635311 
1 1 1 -13 15 8  o 102.710 1.6046 97.058  320.500 320.500 120.408  4.6292  91.726   4.6292  2.60   -2.14  -0.12 0.62   13.96274       3.209186 
1 1 1 -13 15 9  o 98.597  1.7464 93.443  198.800 198.800 114.108  4.8201  81.847   4.8201  -6.03  -2.05  -1.37 -1.05  16.36022       3.492754 
1 1 1 -13 15 10 o 346.440 3.4456 337.587 265.300 265.300 1254.95  33.741  1155.49  33.741  -0.14  -1.65  0.27  -0.04  14.35416       6.891175 
1 1 1 -13 15 11 o 142.737 1.9126 138.753 222.900 222.900 227.978  7.6836  181.304  7.6836  -2.43  -2.26  -0.04 -0.57  16.34972       3.825167 
1 1 1 -13 15 12 o 210.312 2.3429 204.959 40.000  40.000  436.484  13.935  449.847  13.935  0.22   0.19   -0.02 -0.13  -3.176880      4.685747 
1 1 1 -13 15 13 o 248.674 2.8177 242.501 172.100 172.100 594.594  19.805  646.279  19.805  -1.13  0.16   -0.21 0.06   -10.39215      5.635408 
1 1 1 -13 15 14 o 102.910 1.8881 99.259  302.300 302.300 99.743   5.4883  112.533  5.4883  0.54   -0.85  0.16  0.33   -6.214172      3.776201 
1 1 1 -13 15 15 o 105.728 2.0168 101.288 222.200 222.200 102.225  6.0132  122.126  6.0132  -1.28  -1.16  -0.05 -0.48  -9.411369      4.033605 
1 1 1 -13 15 16 o 124.777 2.0900 119.233 96.300  96.300  171.663  7.3495  141.025  7.3495  -0.24  2.19   0.46  0.10   12.27742       4.180084 
1 1 1 -13 15 17 o 133.597 2.2266 130.230 83.900  83.900  190.992  8.3994  167.130  8.3994  0.06   0.60   0.07  -0.01  8.930603       4.453142 
1 1 1 -13 15 18 o 139.086 2.4428 135.517 186.300 186.300 180.827  9.5925  207.600  9.5925  -0.78  -0.09  -0.11 -0.02  -9.624710      4.885574 
1 1 1 -13 15 19 o 96.244  2.9453 93.588  85.800  85.800  92.585   8.0176  93.491   8.0176  0.00   0.03   0.06  -0.01  -0.4710693     5.890612 
1 1 1 -13 15 20 o 127.463 2.1791 123.597 293.600 293.600 179.490  7.8267  147.086  7.8267  0.57   -1.30  0.13  0.14   12.71143       4.358167 
1 1 1 -13 15 21 o 179.048 2.5090 174.537 257.200 257.200 337.839  12.695  306.055  12.695  -0.11  -0.50  0.05  -0.02  8.875900       5.018049 
1 1 1 -13 15 22 f 44.373  5.0549 37.060  0.0000  0.0000  19.853   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 15 23 o 96.698  2.7121 94.105  160.000 160.000 109.240  7.3495  79.890   7.3495  -0.99  0.36   -0.07 0.05   15.17628       5.424274 
1 1 1 -13 15 24 o 121.706 2.9988 118.591 175.900 175.900 158.348  10.308  140.261  10.308  -0.65  0.05   -0.15 0.02   7.430786       5.997522 
1 1 1 -13 15 25 o 30.745  7.9407 25.388  0.0000  0.0000  10.070   4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 15 26 o 117.587 2.1957 114.025 161.200 161.200 136.539  7.3018  141.215  7.3018  -0.35  0.12   -0.35 0.27   -1.988739      4.391402 
1 1 1 -13 15 27 o 38.500  5.3302 18.334  0.0000  0.0000  15.033   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 15 28 o 57.346  4.3691 54.188  0.0000  0.0000  33.216   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 15 29 o 45.782  5.7333 39.916  0.0000  0.0000  21.380   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 15 30 o 34.344  7.1179 27.192  0.0000  0.0000  12.599   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 15 31 o 37.500  8.4162 29.096  0.0000  0.0000  15.272   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 15 32 o 45.934  7.2729 40.902  0.0000  0.0000  21.905   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 15 33 o 129.276 4.6515 126.002 0.0000  0.0000  169.993  12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 15 34 o 30.278  11.091 4.7539  0.0000  0.0000  8.8290   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 16 1  o 49.131  1.9577 47.104  269.500 269.500 23.862   2.7203  24.482   2.7203  -0.00  -0.21  1.53  -0.03  -0.6313896     3.915349 
1 1 1 -13 16 2  o 161.199 2.3761 157.004 250.100 250.100 257.758  10.833  263.007  10.833  -0.06  -0.17  0.14  -0.12  -1.628296      4.752282 
1 1 1 -13 16 3  o 147.112 1.9282 143.482 96.600  96.600  226.212  8.0176  207.409  8.0176  -0.08  0.70   0.16  0.04   6.390808       3.856484 
1 1 1 -13 16 4  o 198.278 2.1701 193.329 29.800  29.800  397.160  12.170  390.478  12.170  0.16   0.09   -0.09 -0.15  1.684845       4.340110 
1 1 1 -13 16 5  o 108.219 2.4504 103.993 267.900 267.900 123.605  7.4927  111.293  7.4927  -0.04  -1.05  0.55  -0.04  5.688866       4.900840 
1 1 1 -13 16 6  o 172.016 1.9914 167.732 204.100 204.100 291.355  9.6880  301.330  9.6880  -0.26  -0.12  -0.09 -0.10  -2.899246      3.982865 
1 1 1 -13 16 7  o 118.939 1.9050 115.502 264.200 264.200 165.173  6.3473  119.931  6.3473  -0.56  -5.50  1.15  -0.24  19.01917       3.809941 
1 1 1 -13 16 8  o 76.635  1.7657 70.774  250.200 250.200 63.616   3.8179  54.167   3.8179  -0.21  -0.58  0.10  -0.09  6.165146       3.531325 
1 1 1 -13 16 9  o 231.558 2.6451 225.622 237.100 237.100 539.616  17.324  535.607  17.324  -0.06  -0.09  0.10  -0.22  0.8656158      5.290205 
1 1 1 -13 16 10 o 119.790 1.7439 115.962 57.600  57.600  125.323  5.8701  163.264  5.8701  2.14   3.37   0.36  -0.77  -15.83634      3.487840 
1 1 1 -13 16 11 o 64.805  2.1880 59.970  277.500 277.500 40.661   4.0088  43.524   4.0088  0.04   -0.32  0.32  0.09   -2.209270      4.376040 
1 1 1 -13 16 12 o 288.505 3.0763 281.207 19.700  19.700  829.063  25.103  842.473  25.103  0.07   0.02   -0.02 -0.01  -2.324127      6.152694 
1 1 1 -13 16 13 o 42.782  3.0219 38.396  249.200 249.200 14.269   3.5793  23.003   3.5793  -0.89  -2.34  0.87  -0.77  -10.20696      6.043857 
1 1 1 -13 16 14 o 174.644 2.1973 170.401 250.400 250.400 284.388  10.833  327.817  10.833  -0.95  -2.66  0.60  -0.49  -12.43353      4.394603 
1 1 1 -13 16 15 o 97.391  2.1700 93.844  47.200  47.200  102.177  5.9655  88.242   5.9655  0.85   0.91   0.03  -0.45  7.154343       4.340010 
1 1 1 -13 16 16 o 132.436 1.9883 128.235 248.400 248.400 170.279  7.4450  181.352  7.4450  -0.17  -0.44  0.13  -0.13  -4.180115      3.976508 
1 1 1 -13 16 17 o 173.672 2.5063 169.153 261.900 261.900 333.734  12.265  273.173  12.265  -0.37  -2.63  0.37  -0.11  17.43573       5.012668 
1 1 1 -13 16 18 o 55.008  4.1216 51.409  250.200 250.200 42.379   6.1087  20.665   6.1087  -0.67  -1.86  0.21  -0.17  19.73763       8.243209 
1 1 1 -13 16 19 o 55.505  3.9873 50.536  239.700 239.700 40.804   6.0610  22.764   6.0610  -0.99  -1.70  0.19  -0.34  16.25058       7.974585 
1 1 1 -13 16 20 o 208.264 2.7063 202.957 69.300  69.300  428.562  15.940  443.643  15.940  0.19   0.50   0.29  -0.26  -3.620590      5.412578 
1 1 1 -13 16 21 o 44.349  4.8425 37.335  0.0000  0.0000  19.853   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 16 22 o 80.468  3.4618 77.589  256.200 256.200 57.078   7.8267  74.306   7.8267  -0.11  -0.44  0.03  -0.02  -10.70511      6.923530 
1 1 1 -13 16 23 o 99.517  2.5697 96.285  62.800  62.800  116.733  7.1586  83.851   7.1586  0.36   0.69   0.02  -0.03  16.52078       5.139385 
1 1 1 -13 16 24 o 91.283  3.5552 86.073  0.0000  0.0000  83.851   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 16 25 o 128.216 2.7350 124.974 321.300 321.300 183.070  9.8789  149.042  9.8789  0.85   -0.68  -0.02 0.10   13.26949       5.470095 
1 1 1 -13 16 26 o 36.908  7.1068 22.638  0.0000  0.0000  14.460   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 16 27 o 124.897 3.0128 121.751 193.400 193.400 155.581  10.642  159.923  10.642  -0.09  -0.02  -0.04 -0.02  -1.738594      6.025686 
1 1 1 -13 16 28 o 15.488  7.0026 7.6538  0.0000  0.0000  -2.2430  4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 16 29 o 86.938  3.6505 83.948  0.0000  0.0000  76.263   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 16 30 o 58.121  5.1320 53.956  0.0000  0.0000  34.457   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 16 31 o 55.492  8.2561 51.218  0.0000  0.0000  32.452   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 16 32 o 70.791  7.2135 66.884  0.0000  0.0000  52.258   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 17 1  o 85.559  1.5185 79.284  151.200 151.200 73.352   3.6748  73.209   3.6748  -0.01  0.01   -0.13 0.21   0.8367157E-01  3.037004 
1 1 1 -13 17 2  o 73.366  2.2326 62.274  331.900 331.900 51.494   4.6292  56.458   4.6292  0.39   -0.21  -0.15 0.22   -3.382553      4.465230 
1 1 1 -13 17 3  o 165.294 1.9635 161.360 129.300 129.300 254.990  9.1630  293.073  9.1630  -1.46  1.79   0.11  0.56   -11.52002      3.926973 
1 1 1 -13 17 4  o 118.277 1.7748 115.176 83.500  83.500  127.280  5.9178  153.528  5.9178  0.25   2.19   0.52  -0.12  -11.09612      3.549592 
1 1 1 -13 17 5  o 129.982 1.9153 126.640 313.200 313.200 186.410  7.0154  152.908  7.0154  2.79   -2.97  0.09  1.39   12.88725       3.830514 
1 1 1 -13 17 6  o 149.518 1.8859 145.473 108.200 108.200 214.520  7.9699  233.562  7.9699  -0.48  1.45   0.65  0.47   -6.367767      3.771737 
1 1 1 -13 17 7  o 93.774  1.6227 89.801  202.700 202.700 94.637   4.2952  81.704   4.2952  -0.48  -0.20  -0.05 -0.05  6.895920       3.245348 
1 1 1 -13 17 8  o 92.912  1.8342 88.296  331.000 331.000 86.858   4.8201  86.094   4.8201  0.01   -0.01  -0.01 0.01   0.4109192      3.668396 
1 1 1 -13 17 9  o 94.876  1.9417 90.484  138.700 138.700 96.307   5.2019  84.281   5.2019  -1.59  1.40   -0.20 1.56   6.338020       3.883485 
1 1 1 -13 17 10 o 145.527 2.2417 141.709 265.300 265.300 198.055  9.2107  227.167  9.2107  -0.13  -1.55  0.37  -0.06  -10.00214      4.483372 
1 1 1 -13 17 11 o 93.811  2.0777 91.138  95.000  95.000  98.121   5.4883  78.840   5.4883  -0.20  2.36   0.77  0.13   10.27625       4.155480 
1 1 1 -13 17 12 o 137.865 2.0847 134.500 251.000 251.000 176.961  8.1131  204.641  8.1131  -0.49  -1.43  0.26  -0.20  -10.03879      4.169463 
1 1 1 -13 17 13 o 67.376  2.3293 62.688  191.000 191.000 44.670   4.4383  46.436   4.4383  -0.24  -0.05  -0.49 -0.20  -1.310402      4.658659 
1 1 1 -13 17 14 o 132.360 2.2465 129.009 16.200  16.200  165.650  8.3994  186.219  8.3994  0.12   0.04   -0.00 -0.00  -7.770126      4.493037 
1 1 1 -13 17 15 o 52.904  3.1453 48.199  105.800 105.800 24.673   4.6770  31.927   4.6770  -0.23  0.83   0.27  0.17   -6.855896      6.290698 
1 1 1 -13 17 16 o 105.697 2.3752 102.890 237.000 237.000 125.896  7.0632  99.266   7.0632  -0.96  -1.48  0.13  -0.29  12.59739       4.750485 
1 1 1 -13 17 17 o 44.679  5.2873 39.097  0.0000  0.0000  20.187   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 17 18 o 141.087 2.6891 137.455 91.600  91.600  180.683  10.690  220.867  10.690  -0.04  1.36   0.16  0.01   -14.24078      5.378299 
1 1 1 -13 17 19 o 72.394  4.2850 65.967  0.0000  0.0000  52.831   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 17 20 o 107.321 2.7138 104.329 207.300 207.300 105.041  8.2085  127.471  8.2085  -0.73  -0.38  -0.06 -0.08  -10.45010      5.427637 
1 1 1 -13 17 21 o 58.136  4.0635 52.696  0.0000  0.0000  34.075   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 17 22 o 128.450 3.2878 125.120 274.200 274.200 141.979  11.836  193.664  11.836  0.18   -2.42  0.27  0.04   -20.11884      6.575678 
1 1 1 -13 17 23 o 68.875  3.6724 66.011  0.0000  0.0000  47.820   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 17 24 f 149.809 3.2334 146.017 0.0000  0.0000  225.878  9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 17 25 o 15.040  6.9073 5.1493  0.0000  0.0000  -3.2930  4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 17 26 o 92.396  4.8294 90.057  0.0000  0.0000  86.715   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 17 27 f 29.048  11.653 21.788  0.0000  0.0000  5.7746   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 17 28 o 69.539  5.8678 63.907  0.0000  0.0000  49.681   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 17 29 o 181.245 4.9108 176.654 0.0000  0.0000  334.784  17.801  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 17 30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -13 18 1  o 71.356  1.7337 66.457  10.900  10.900  56.648   3.4839  45.672   3.4839  0.74   0.14   -0.12 -0.05  7.691422       3.467446 
1 1 1 -13 18 2  o 133.631 2.0628 129.413 302.000 302.000 193.235  7.7790  165.412  7.7790  1.65   -2.64  0.57  1.17   10.41045       4.125651 
1 1 1 -13 18 3  o 91.191  1.8025 87.491  301.200 301.200 100.555  4.5815  67.720   4.5815  1.50   -2.48  0.16  0.31   18.00289       3.604939 
1 1 1 -13 18 4  o 220.229 2.3218 214.601 320.100 320.100 496.187  14.460  477.336  14.460  0.60   -0.50  -0.09 0.52   4.279861       4.643581 
1 1 1 -13 18 5  o 110.008 1.8579 107.174 55.300  55.300  114.824  5.7746  127.948  5.7746  0.33   0.48   0.05  -0.12  -5.965057      3.715878 
1 1 1 -13 18 6  o 240.208 2.5865 234.249 266.500 266.500 556.988  17.562  602.755  17.562  -0.11  -1.78  0.59  -0.07  -9.526642      5.172970 
1 1 1 -13 18 7  o 221.169 2.6936 215.684 139.600 139.600 503.680  16.847  479.770  16.847  -0.62  0.53   -0.06 0.39   5.405319       5.387295 
1 1 1 -13 18 8  o 83.988  2.0900 80.232  289.200 289.200 52.353   4.8201  91.917   4.8201  2.08   -5.97  0.83  0.66   -23.55301      4.180034 
1 1 1 -13 18 9  o 210.656 2.5960 205.427 294.600 294.600 433.191  15.463  458.915  15.463  0.35   -0.77  0.22  0.25   -6.105515      5.191960 
1 1 1 -13 18 10 f 281.502 3.0649 274.366 35.400  35.400  733.471  24.339  865.476  24.339  1.09   0.78   -0.02 -0.06  -23.44647      6.129723 
1 1 1 -13 18 11 o 191.814 2.3400 186.959 190.800 190.800 365.280  12.695  373.823  12.695  -0.17  -0.03  -0.09 -0.04  -2.226791      4.680010 
1 1 1 -13 18 12 o 30.072  4.3642 20.186  0.0000  0.0000  9.1153   2.6248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 18 13 o 192.596 2.4187 187.804 144.500 144.500 362.226  13.172  383.511  13.172  -0.80  0.57   -0.14 0.42   -5.525803      4.837474 
1 1 1 -13 18 14 o 120.283 2.3257 117.251 94.000  94.000  129.475  7.8745  162.166  7.8745  -0.08  1.18   0.10  0.01   -13.58921      4.651387 
1 1 1 -13 18 15 o 102.096 2.2649 99.487  105.800 105.800 101.605  6.5382  107.904  6.5382  -0.14  0.51   0.33  0.20   -3.085129      4.529847 
1 1 1 -13 18 16 o 104.211 2.8311 101.168 329.900 329.900 97.405   8.3040  122.221  8.3040  0.47   -0.27  -0.02 0.03   -11.90685      5.662198 
1 1 1 -13 18 17 o 53.214  4.3945 44.385  0.0000  0.0000  28.587   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 18 18 o 116.367 2.4947 113.425 298.600 298.600 132.530  8.2085  140.118  8.2085  0.08   -0.14  0.02  0.03   -3.260414      4.989394 
1 1 1 -13 18 19 o 81.075  3.4435 77.442  0.0000  0.0000  66.193   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 18 20 o 48.551  11.266 44.027  0.0000  0.0000  26.296   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 18 21 o 213.156 5.4966 207.757 0.0000  0.0000  463.162  23.433  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 18 22 o 91.370  6.8685 89.056  0.0000  0.0000  86.190   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 18 23 o 62.023  6.1942 59.990  0.0000  0.0000  39.468   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 18 24 o 34.694  11.618 29.605  0.0000  0.0000  12.933   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 18 25 o 66.380  6.3628 63.554  0.0000  0.0000  45.481   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 18 26 o 90.145  6.4589 85.440  0.0000  0.0000  83.947   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 18 27 o 35.896  10.546 30.611  0.0000  0.0000  14.460   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 19 1  o 71.070  2.3202 66.396  299.000 299.000 58.128   4.6292  43.858   4.6292  0.33   -0.60  0.03  0.05   10.03912       4.640485 
1 1 1 -13 19 2  o 127.452 2.4383 124.249 90.900  90.900  171.711  8.7812  155.055  8.7812  -0.01  0.41   0.05  0.00   6.534134       4.876669 
1 1 1 -13 19 3  o 40.301  3.0585 25.315  323.000 323.000 22.287   3.3407  11.358   3.3407  0.35   -0.27  -0.01 0.02   13.55907       6.116947 
1 1 1 -13 19 4  o 67.917  2.1024 64.897  337.900 337.900 40.041   4.0088  53.021   4.0088  1.68   -0.68  -0.32 0.31   -9.556553      4.204881 
1 1 1 -13 19 5  o 32.727  3.1897 17.973  82.200  82.200  12.981   2.9112  8.8290   2.9112  0.04   0.26   0.03  -0.01  6.343386       6.379329 
1 1 1 -13 19 6  o 79.598  1.9929 75.321  166.700 166.700 64.905   4.4861  62.280   4.4861  -0.23  0.05   -0.21 0.11   1.648796       3.985815 
1 1 1 -13 19 7  o 85.867  2.0107 83.157  141.900 141.900 80.940   4.8679  67.386   4.8679  -0.96  0.75   -0.07 0.28   7.892197       4.021341 
1 1 1 -13 19 8  o 96.105  2.0720 92.142  85.000  85.000  91.105   5.6314  94.398   5.6314  0.01   0.10   0.04  -0.01  -1.713219      4.143931 
1 1 1 -13 19 9  o 85.885  2.1442 83.155  345.400 345.400 69.820   5.2019  78.506   5.2019  0.48   -0.12  -0.10 0.06   -5.056648      4.288427 
1 1 1 -13 19 10 o 63.999  2.4589 59.474  131.500 131.500 37.702   4.4383  44.861   4.4383  -0.57  0.65   0.04  0.33   -5.592789      4.917895 
1 1 1 -13 19 11 o 114.430 2.1682 111.396 336.500 336.500 135.346  7.0154  127.805  7.0154  0.44   -0.19  -0.18 0.20   3.294769       4.336458 
1 1 1 -13 19 12 o 13.326  5.6829 6.3311  0.0000  0.0000  0.0000   2.6725  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 19 13 o 38.298  3.9253 32.608  0.0000  0.0000  14.794   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 19 14 o 134.214 2.7966 130.811 347.000 347.000 168.752  10.595  195.382  10.595  0.56   -0.13  -0.05 0.02   -9.920731      5.593290 
1 1 1 -13 19 15 o 127.492 3.8556 124.263 0.0000  0.0000  164.028  9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 19 16 o 64.031  6.0744 58.802  0.0000  0.0000  41.949   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 19 17 o 79.566  5.5482 77.148  0.0000  0.0000  64.618   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 19 18 f 72.459  6.0924 69.600  0.0000  0.0000  53.833   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 19 19 o 29.065  11.375 18.038  0.0000  0.0000  6.4905   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 19 20 o 94.531  5.5028 91.721  0.0000  0.0000  91.344   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 19 21 o 119.750 5.5794 116.717 0.0000  0.0000  146.942  13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 19 22 o 41.689  12.000 33.783  0.0000  0.0000  19.949   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 19 23 o 70.161  9.2508 67.381  0.0000  0.0000  52.640   12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 19 24 o 81.062  4.8277 75.130  0.0000  0.0000  67.052   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 20 1  o 24.925  7.2943 19.798  0.0000  0.0000  6.5382   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 20 2  o 34.631  5.5813 28.731  0.0000  0.0000  12.217   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 20 3  o 56.751  2.7355 53.403  23.100  23.100  32.023   4.3906  32.977   4.3906  0.08   0.04   -0.13 -0.13  -0.8409309     5.471044 
1 1 1 -13 20 4  o 82.892  2.0006 78.987  75.600  75.600  63.139   4.6770  75.213   4.6770  0.30   1.15   0.28  -0.15  -7.283089      4.001232 
1 1 1 -13 20 5  o 120.709 2.2241 117.601 205.200 205.200 153.003  7.5881  140.309  7.5881  -0.53  -0.25  -0.10 -0.12  5.258354       4.448260 
1 1 1 -13 20 6  o 51.962  2.6471 48.904  74.700  74.700  30.877   3.8657  23.814   3.8657  0.19   0.70   0.15  -0.09  6.796436       5.294292 
1 1 1 -13 20 7  o 19.005  7.8397 8.1760  0.0000  0.0000  1.3363   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 20 8  o 133.242 3.3489 129.867 0.0000  0.0000  178.774  8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 20 9  o 81.818  3.9956 79.265  0.0000  0.0000  67.625   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 20 10 o 104.183 4.0311 101.544 0.0000  0.0000  109.718  8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 20 11 o 59.465  5.2567 55.631  0.0000  0.0000  36.032   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 20 12 o 39.084  8.3631 35.163  0.0000  0.0000  16.560   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 20 13 o 138.850 3.4371 135.333 0.0000  0.0000  194.333  9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 20 14 o 70.998  4.7725 67.704  0.0000  0.0000  51.208   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 20 15 o 136.508 3.9855 133.051 0.0000  0.0000  188.558  10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 20 16 f 112.716 4.7633 109.861 0.0000  0.0000  129.332  10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 20 17 o 97.232  5.1782 94.699  0.0000  0.0000  96.546   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 20 18 o 71.503  6.5743 66.964  0.0000  0.0000  52.878   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 20 19 o 34.592  11.501 29.437  0.0000  0.0000  13.076   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 21 1  o 116.561 4.1762 113.608 0.0000  0.0000  137.541  9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 21 2  f 121.222 5.0983 118.152 0.0000  0.0000  149.663  12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 21 3  o 94.207  4.6099 91.821  0.0000  0.0000  90.103   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 21 4  o 54.295  6.5484 50.778  0.0000  0.0000  30.400   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 21 5  o 22.748  9.8799 18.315  0.0000  0.0000  -0.1909  8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 21 6  o 30.745  10.998 23.610  0.0000  0.0000  9.3539   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 21 7  o 61.255  8.3364 59.008  0.0000  0.0000  39.563   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 21 8  o 65.596  8.8761 63.260  0.0000  0.0000  45.720   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 21 9  o 77.528  8.0948 74.430  0.0000  0.0000  63.234   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 21 10 o 30.922  12.049 24.085  0.0000  0.0000  8.0176   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 21 11 o 34.728  12.284 25.261  0.0000  0.0000  12.647   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 21 12 o 68.251  6.1883 61.921  0.0000  0.0000  48.010   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 21 13 o 40.652  10.961 16.730  0.0000  0.0000  18.803   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -13 21 14 o 109.306 5.6978 106.538 0.0000  0.0000  122.842  12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 0  1  o 83.490  2.2903 38.437  0.0000  0.0000  69.868   3.8179  69.868   3.8179  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  2  o 409.059 7.5249 409.059 0.0000  0.0000  1676.36  61.516  1676.36  61.516  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  3  o 249.031 4.8622 249.031 0.0000  0.0000  621.081  24.196  621.081  24.196  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  4  o 476.191 7.6412 476.191 0.0000  0.0000  2271.14  72.731  2271.14  72.731  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  5  o 335.470 6.2429 335.470 0.0000  0.0000  1127.15  41.854  1127.15  41.854  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  6  o 562.280 8.1222 562.280 0.0000  0.0000  3166.21  91.296  3166.21  91.296  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  7  o 938.462 13.368 938.462 0.0000  0.0000  8831.72  250.790 8831.72  250.790 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  8  o 199.747 3.4547 199.537 0.0000  0.0000  399.403  13.792  399.403  13.792  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  9  o 45.926  2.1929 10.591  0.0000  0.0000  21.237   2.0044  21.237   2.0044  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  10 o 501.215 7.4353 501.215 0.0000  0.0000  2515.58  74.497  2515.58  74.497  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  11 o 136.122 3.9163 128.695 0.0000  0.0000  185.790  10.642  185.790  10.642  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  12 f 455.682 7.3721 455.682 0.0000  0.0000  2079.62  67.148  2079.62  67.148  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  13 o 427.120 6.8701 427.120 0.0000  0.0000  1826.93  58.653  1826.93  58.653  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  14 f 616.982 9.8253 616.982 0.0000  0.0000  3814.63  121.171 3814.63  121.171 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  15 o 359.547 5.4914 359.547 0.0000  0.0000  1294.18  39.468  1294.18  39.468  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  16 o 859.061 12.244 859.061 0.0000  0.0000  7400.91  210.272 7400.91  210.272 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  17 o 150.797 3.7872 150.320 0.0000  0.0000  227.883  11.406  227.883  11.406  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  18 o 534.912 7.9176 534.912 0.0000  0.0000  2866.64  84.663  2866.64  84.663  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  19 o 315.789 5.6410 315.788 0.0000  0.0000  998.865  35.602  998.865  35.602  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  20 o 192.689 4.3268 192.620 0.0000  0.0000  372.009  16.656  372.009  16.656  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  21 o 62.398  5.1543 47.751  0.0000  0.0000  39.754   6.3473  39.754   6.3473  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  22 o 52.282  5.3496 27.182  0.0000  0.0000  28.205   5.4883  28.205   5.4883  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  23 o 211.036 4.4594 211.016 0.0000  0.0000  446.268  18.803  446.268  18.803  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  24 o 121.772 3.4550 121.770 0.0000  0.0000  148.708  8.3994  148.708  8.3994  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  25 f 130.543 3.9563 130.543 0.0000  0.0000  170.995  10.308  170.995  10.308  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  26 o 147.019 4.0319 147.018 0.0000  0.0000  216.811  11.836  216.811  11.836  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  27 o 280.895 5.5350 280.895 0.0000  0.0000  791.265  31.068  791.265  31.068  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  28 o 109.873 3.6794 109.226 0.0000  0.0000  121.219  8.0654  121.219  8.0654  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  29 o 146.275 4.1345 146.274 0.0000  0.0000  214.711  12.074  214.711  12.074  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  30 o 260.349 4.7696 260.349 0.0000  0.0000  679.543  24.817  679.543  24.817  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  31 o 28.990  13.498 23.667  0.0000  0.0000  12.456   8.6381  12.456   8.6381  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  32 o 211.061 4.2662 211.061 0.0000  0.0000  446.602  17.992  446.602  17.992  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  33 o 133.092 4.6380 133.092 0.0000  0.0000  178.059  12.313  178.059  12.313  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  34 o 85.537  6.0016 85.496  0.0000  0.0000  74.450   10.165  74.450   10.165  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  35 o 35.688  13.130 18.531  0.0000  0.0000  17.181   8.6381  17.181   8.6381  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  36 o 65.165  9.9432 59.968  0.0000  0.0000  44.861   12.313  44.861   12.313  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  37 o 252.134 5.9033 252.134 0.0000  0.0000  639.121  29.732  639.121  29.732  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  38 o 62.951  10.851 59.059  0.0000  0.0000  43.095   12.551  43.095   12.551  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  39 o 93.466  7.7891 93.458  0.0000  0.0000  89.912   14.365  89.912   14.365  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  40 o 25.943  15.410 10.840  0.0000  0.0000  8.4472   13.649  8.4472   13.649  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  41 o 65.044  23.951 64.664  0.0000  0.0000  60.848   28.730  60.848   28.730  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  42 f 35.259  20.443 27.193  0.0000  0.0000  18.708   23.098  18.708   23.098  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -12 0  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 1  1  o 146.551 1.8953 136.296 189.700 189.700 193.807  7.8267  236.902  7.8267  -4.81  -0.83  -1.59 -0.56  -14.70305      3.790694 
1 1 1 -12 1  2  o 376.013 3.3252 366.788 353.600 353.600 1424.71  35.364  1404.81  35.364  0.40   -0.04  -0.50 0.12   2.646301       6.650372 
1 1 1 -12 1  3  o 435.777 3.7681 424.534 225.900 225.900 1859.23  46.436  1942.23  46.436  -0.68  -0.70  0.01  -0.27  -9.522339      7.536138 
1 1 1 -12 1  4  o 147.220 1.8264 131.904 202.700 202.700 233.800  7.5881  200.393  7.5881  -1.47  -0.62  -0.21 -0.21  11.34590       3.652761 
1 1 1 -12 1  5  o 369.275 3.2990 361.203 147.700 147.700 1365.34  34.457  1363.48  34.457  -0.05  0.03   -0.63 1.33   0.2520142      6.597963 
1 1 1 -12 1  6  o 204.401 1.6923 185.496 303.800 303.800 422.597  9.7834  413.147  9.7834  0.04   -0.06  0.01  0.01   2.311493       3.384648 
1 1 1 -12 1  7  o 616.506 4.4769 600.446 336.500 336.500 3602.36  77.981  4012.16  77.981  6.38   -2.78  -0.95 1.02   -33.23621      8.953861 
1 1 1 -12 1  8  o 223.134 1.8989 210.452 344.600 344.600 515.182  11.979  481.059  11.979  2.34   -0.65  -1.33 0.79   7.646271       3.797714 
1 1 1 -12 1  9  o 263.185 2.2257 255.595 199.400 199.400 717.388  16.560  668.710  16.560  -1.70  -0.60  -0.49 -0.39  9.247955       4.451347 
1 1 1 -12 1  10 f 317.524 2.5631 307.836 292.000 292.000 1052.74  23.003  965.315  23.003  1.06   -2.63  0.56  0.54   13.76755       5.126237 
1 1 1 -12 1  11 o 484.839 4.2279 472.905 287.300 287.300 2457.12  57.937  2250.95  57.937  1.07   -3.44  0.70  0.48   21.26157       8.455845 
1 1 1 -12 1  12 o 53.322  1.6274 43.618  39.300  39.300  21.189   2.3862  36.748   2.3862  3.06   2.51   -0.23 -1.16  -14.58872      3.254730 
1 1 1 -12 1  13 o 364.082 3.0264 356.792 152.600 152.600 1311.84  31.164  1340.71  31.164  -1.14  0.59   -1.38 1.96   -3.965179      6.052788 
1 1 1 -12 1  14 o 616.750 4.6991 601.054 131.100 131.100 3927.45  81.942  3691.22  81.942  -1.10  1.26   0.04  0.27   19.15155       9.398119 
1 1 1 -12 1  15 o 224.282 1.8038 212.065 16.200  16.200  550.497  11.406  457.865  11.406  7.34   2.13   -1.95 -1.23  20.65086       3.607503 
1 1 1 -12 1  16 o 301.203 2.3520 290.377 274.100 274.100 811.548  19.949  1008.89  19.949  0.81   -11.23 2.24  0.32   -32.75851      4.704000 
1 1 1 -12 1  17 o 244.265 1.9706 224.731 294.700 294.700 567.105  13.601  627.285  13.601  1.30   -2.82  0.72  0.84   -12.31857      3.941120 
1 1 1 -12 1  18 o 81.296  1.5598 45.473  121.200 121.200 71.061   3.5793  61.325   3.5793  -1.01  1.67   0.78  1.50   5.987793       3.119580 
1 1 1 -12 1  19 o 379.861 3.1014 370.709 171.800 171.800 1485.65  33.311  1403.23  33.311  -2.58  0.37   -1.28 0.38   10.84866       6.202779 
1 1 1 -12 1  20 o 566.798 4.6175 552.549 223.900 223.900 3265.57  74.020  3172.46  74.020  -0.46  -0.44  -0.01 -0.21  8.213623       9.235066 
1 1 1 -12 1  21 o 77.433  1.7654 55.527  278.800 278.800 61.516   3.8657  58.462   3.8657  0.10   -0.67  1.18  0.38   1.972244       3.530895 
1 1 1 -12 1  22 f 219.001 2.2100 209.880 115.800 115.800 404.891  13.554  561.235  13.554  -8.39  17.36  2.25  2.84   -35.69478      4.420033 
1 1 1 -12 1  23 o 230.696 2.3411 221.541 317.100 317.100 584.334  15.224  483.302  15.224  7.42   -6.89  -0.21 2.77   21.89719       4.682103 
1 1 1 -12 1  24 o 142.249 1.9457 126.894 311.900 311.900 207.170  7.8267  197.816  7.8267  1.14   -1.27  0.33  3.03   3.287857       3.891371 
1 1 1 -12 1  25 o 108.491 2.1395 103.238 3.8000  3.8000  98.121   6.4905  139.259  6.4905  1.82   0.12   -0.11 -0.01  -18.95930      4.279065 
1 1 1 -12 1  26 o 144.700 1.8094 139.628 65.000  65.000  221.010  7.3972  198.341  7.3972  0.38   0.82   0.09  -0.11  7.833069       3.618777 
1 1 1 -12 1  27 o 288.001 2.7083 282.080 140.600 140.600 864.331  22.049  797.899  22.049  -4.28  3.52   -0.66 3.36   11.53326       5.416656 
1 1 1 -12 1  28 o 244.573 2.4462 239.417 280.700 280.700 560.376  16.894  638.882  16.894  1.07   -5.68  1.73  0.68   -16.04959      4.892358 
1 1 1 -12 1  29 o 250.770 2.6130 243.520 105.000 105.000 691.808  18.469  571.019  18.469  -2.06  7.71   1.44  0.83   24.08382       5.225906 
1 1 1 -12 1  30 o 355.887 3.0179 346.585 99.100  99.100  1330.21  30.353  1210.57  30.353  -0.54  3.36   0.68  0.22   16.80930       6.035742 
1 1 1 -12 1  31 o 145.497 2.1025 140.852 182.900 182.900 198.150  8.6381  226.260  8.6381  -2.72  -0.14  -1.01 -0.10  -9.659805      4.204991 
1 1 1 -12 1  32 o 214.925 2.1597 209.602 50.300  50.300  448.606  13.124  476.716  13.124  0.65   0.78   0.06  -0.31  -6.539383      4.319364 
1 1 1 -12 1  33 o 181.326 2.1972 175.590 301.900 301.900 367.380  11.215  293.217  11.215  4.25   -6.83  0.90  1.83   20.45024       4.394433 
1 1 1 -12 1  34 o 348.525 3.1599 339.664 256.000 256.000 1284.59  31.116  1154.40  31.116  -1.03  -4.15  0.85  -0.45  18.67749       6.319813 
1 1 1 -12 1  35 o 82.552  3.1096 75.384  270.600 270.600 71.777   7.2541  65.048   7.2541  0.01   -0.79  0.75  0.02   4.075653       6.219187 
1 1 1 -12 1  36 o 136.901 2.8595 132.385 123.300 123.300 186.172  11.072  189.799  11.072  -0.08  0.12   0.08  0.19   -1.324692      5.718996 
1 1 1 -12 1  37 o 134.034 3.3042 130.666 157.400 157.400 193.139  12.504  168.275  12.504  -0.46  0.19   -0.04 0.04   9.275375       6.608305 
1 1 1 -12 1  38 f 105.244 3.3355 100.758 63.400  63.400  114.204  9.9266  108.620  9.9266  0.12   0.24   0.13  -0.18  2.652763       6.671033 
1 1 1 -12 1  39 f 138.557 2.6151 134.775 115.200 115.200 211.704  10.213  174.670  10.213  -1.17  2.49   0.46  0.56   13.36415       5.230267 
1 1 1 -12 1  40 o 44.404  10.874 37.288  0.0000  0.0000  21.333   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 1  41 o 102.403 6.2450 99.810  0.0000  0.0000  106.568  12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 1  42 o 42.087  18.168 29.473  0.0000  0.0000  5.5360   27.919  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 1  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 1  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 2  1  o 275.724 2.9971 265.848 246.600 246.600 712.377  23.337  810.403  23.337  -1.31  -3.03  0.49  -0.52  -17.77597      5.994228 
1 1 1 -12 2  2  o 537.711 5.4573 524.099 134.900 134.900 2939.56  82.992  2852.47  82.992  -0.20  0.20   0.00  0.05   8.098755       10.91466 
1 1 1 -12 2  3  o 332.089 3.2369 324.858 354.100 354.100 1085.25  30.400  1121.76  30.400  1.36   -0.14  -1.35 0.28   -5.496857      6.473703 
1 1 1 -12 2  4  f 701.407 6.7046 683.706 152.000 152.000 4977.48  133.007 4884.51  133.007 -0.36  0.19   -0.12 0.18   6.627136       13.40924 
1 1 1 -12 2  5  o 207.834 2.4465 196.807 49.500  49.500  342.897  14.126  531.551  14.126  15.95  18.68  0.81  -5.11  -45.38550      4.893042 
1 1 1 -12 2  6  o 395.330 2.9494 385.346 258.400 258.400 1579.95  32.977  1547.17  32.977  -0.03  -0.15  0.03  -0.01  4.146759       5.898735 
1 1 1 -12 2  7  o 228.835 1.7968 219.808 257.100 257.100 597.410  11.549  454.906  11.549  -3.17  -13.80 2.77  -1.35  31.13692       3.593632 
1 1 1 -12 2  8  o 45.076  1.2736 22.078  167.700 167.700 19.424   1.6226  21.237   1.6226  -0.54  0.12   -0.89 0.41   -2.011604      2.547286 
1 1 1 -12 2  9  o 369.212 2.7622 359.044 228.200 228.200 1305.73  28.825  1422.94  28.825  -2.32  -2.60  0.11  -0.93  -15.87302      5.524388 
1 1 1 -12 2  10 o 132.089 1.4166 121.725 2.5000  2.5000  201.061  5.2496  149.806  5.2496  5.97   0.26   -1.29 -0.11  19.40197       2.833128 
1 1 1 -12 2  11 o 365.948 2.9329 357.253 63.700  63.700  1432.58  30.305  1250.13  30.305  3.94   7.98   1.72  -2.25  24.92825       5.865866 
1 1 1 -12 2  12 o 322.043 2.6092 313.962 340.300 340.300 1043.82  23.767  1031.22  23.767  0.13   -0.05  -0.08 0.07   1.956116       5.218472 
1 1 1 -12 2  13 o 136.031 1.4150 121.661 78.200  78.200  192.853  5.4405  177.438  5.4405  0.14   0.70   0.23  -0.10  5.665939       2.829904 
1 1 1 -12 2  14 f 157.948 1.4966 137.661 167.300 167.300 260.383  6.6814  238.859  6.6814  -1.29  0.29   -0.54 0.26   6.813507       2.993235 
1 1 1 -12 2  15 o 466.771 3.5740 454.422 23.000  23.000  2086.35  47.151  2276.39  47.151  2.71   1.15   -0.38 -0.40  -20.35660      7.148022 
1 1 1 -12 2  16 o 223.350 1.8154 214.079 150.100 150.100 528.592  11.454  470.178  11.454  -3.60  2.07   -0.85 1.47   13.07687       3.630836 
1 1 1 -12 2  17 o 47.114  2.2760 18.768  13.300  13.300  18.946   3.0066  25.723   3.0066  1.20   0.28   -0.49 -0.25  -7.191925      4.552092 
1 1 1 -12 2  18 o 135.250 1.7594 111.214 227.200 227.200 187.269  6.7291  178.727  6.7291  -0.13  -0.14  0.00  -0.06  3.158066       3.518783 
1 1 1 -12 2  19 o 477.888 3.7786 465.952 314.300 314.300 2339.05  51.065  2234.78  51.065  0.65   -0.67  0.01  0.20   10.91022       7.557281 
1 1 1 -12 2  20 o 399.421 3.2283 388.617 308.000 308.000 1641.14  36.461  1553.42  36.461  2.56   -3.28  0.62  2.49   10.98050       6.456663 
1 1 1 -12 2  21 o 182.578 1.8095 169.785 148.400 148.400 299.469  9.3062  369.289  9.3062  -7.23  4.45   -0.96 1.90   -19.12071      3.619066 
1 1 1 -12 2  22 o 348.717 3.0411 339.753 336.200 336.200 1274.76  29.971  1161.36  29.971  2.97   -1.31  -0.45 0.49   16.25848       6.082231 
1 1 1 -12 2  23 o 258.524 2.4151 251.978 231.300 231.300 657.495  17.658  680.450  17.658  -0.20  -0.25  0.02  -0.07  -4.439667      4.830263 
1 1 1 -12 2  24 o 294.059 2.7954 287.044 110.100 110.100 936.585  23.194  797.708  23.194  -3.45  9.43   2.12  1.79   23.61386       5.590818 
1 1 1 -12 2  25 o 91.720  2.0383 85.655  131.500 131.500 107.570  5.1542  63.664   5.1542  -6.09  6.87   0.21  1.70   23.93478       4.076648 
1 1 1 -12 2  26 o 139.927 1.7179 136.557 130.300 130.300 229.791  6.7291  164.743  6.7291  -8.89  10.49  0.60  3.61   23.24355       3.435894 
1 1 1 -12 2  27 o 274.325 2.6773 267.225 313.300 313.300 723.258  20.760  784.823  20.760  1.06   -1.13  0.02  0.28   -11.22101      5.354502 
1 1 1 -12 2  28 o 203.184 2.0860 197.857 254.700 254.700 432.428  11.979  394.535  11.979  -0.54  -1.99  0.53  -0.32  9.324753       4.172046 
1 1 1 -12 2  29 o 76.756  2.5855 72.834  164.100 164.100 48.249   5.5360  70.870   5.5360  -2.09  0.59   -0.28 0.17   -14.73581      5.171074 
1 1 1 -12 2  30 o 106.442 2.3901 102.554 114.100 114.100 89.674   7.0632  140.070  7.0632  -3.54  7.92   1.26  1.41   -23.67333      4.780189 
1 1 1 -12 2  31 o 171.709 2.3172 167.183 343.300 343.300 324.237  11.215  267.732  11.215  2.88   -0.87  -0.38 0.25   16.45381       4.634402 
1 1 1 -12 2  32 o 89.431  3.3961 81.122  325.600 325.600 80.606   8.5903  79.890   8.5903  0.03   -0.02  -0.06 0.16   0.4002304      6.792222 
1 1 1 -12 2  33 o 111.889 2.3238 106.531 81.800  81.800  120.265  7.3495  130.621  7.3495  0.07   0.50   0.16  -0.05  -4.627876      4.647673 
1 1 1 -12 2  34 o 184.216 2.5127 179.510 104.700 104.700 359.553  13.076  321.088  13.076  -0.25  0.94   0.11  0.06   10.44034       5.025369 
1 1 1 -12 2  35 o 122.868 2.5957 116.581 216.900 216.900 153.528  9.0199  149.138  9.0199  -0.24  -0.18  -0.13 -0.46  1.786728       5.191361 
1 1 1 -12 2  36 o 148.490 2.4930 144.695 305.700 305.700 193.187  10.404  250.695  10.404  1.30   -1.81  0.07  0.21   -19.36417      4.986025 
1 1 1 -12 2  37 o 37.026  11.957 13.653  0.0000  0.0000  13.840   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 2  38 o 221.225 2.8070 215.636 99.500  99.500  498.383  17.562  484.543  17.562  -0.05  0.28   0.14  0.05   3.128052       5.613966 
1 1 1 -12 2  39 o 32.921  11.585 22.499  0.0000  0.0000  10.118   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 2  40 o 103.906 6.7747 101.057 0.0000  0.0000  109.765  14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 2  41 o 112.421 6.4526 109.222 0.0000  0.0000  128.616  14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 2  42 o 37.098  15.830 31.382  0.0000  0.0000  4.4383   20.760  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 2  43 o 43.347  17.048 38.985  0.0000  0.0000  16.847   21.619  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 2  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 3  1  o 213.943 2.3614 201.028 61.700  61.700  430.280  14.269  486.261  14.269  1.03   1.90   0.26  -0.39  -13.08298      4.722847 
1 1 1 -12 3  2  o 330.699 2.9860 322.424 36.700  36.700  1013.71  27.871  1177.54  27.871  7.26   5.42   -0.79 -2.65  -24.77127      5.971957 
1 1 1 -12 3  3  f 287.859 2.5971 279.957 229.000 229.000 846.243  21.142  811.739  21.142  -0.47  -0.54  0.04  -0.26  5.993286       5.194175 
1 1 1 -12 3  4  o 438.742 3.7410 426.819 37.000  37.000  1795.33  46.340  2061.78  46.340  8.16   6.16   -0.80 -2.80  -30.36450      7.481909 
1 1 1 -12 3  5  o 410.183 4.2093 399.540 255.500 255.500 1638.70  48.822  1729.81  48.822  -0.27  -1.04  0.24  -0.13  -11.10547      8.418607 
1 1 1 -12 3  6  o 216.072 1.8205 207.132 347.200 347.200 485.354  11.120  448.893  11.120  1.69   -0.38  -0.57 0.27   8.437302       3.641071 
1 1 1 -12 3  7  o 590.519 4.3506 576.326 240.700 240.700 3376.81  72.636  3605.94  72.636  -2.66  -4.75  1.26  -2.06  -19.40021      8.701202 
1 1 1 -12 3  8  o 456.208 3.3912 441.886 198.700 198.700 1866.68  43.572  2310.08  43.572  -19.84 -6.70  -3.43 -2.61  -48.59680      6.782337 
1 1 1 -12 3  9  o 215.420 1.8214 207.453 67.600  67.600  527.924  11.024  404.462  11.024  4.18   10.12  1.55  -1.55  28.65610       3.642770 
1 1 1 -12 3  10 o 589.944 4.4704 574.909 223.000 223.000 3461.62  74.593  3506.67  74.593  -0.17  -0.15  -0.01 -0.12  -3.818298      8.940827 
1 1 1 -12 3  11 o 319.167 2.6509 310.815 36.200  36.200  970.231  23.910  1069.11  23.910  2.40   1.76   -0.23 -0.73  -15.49100      5.301831 
1 1 1 -12 3  12 o 603.600 4.4233 588.525 9.4000  9.4000  3474.41  75.452  3824.37  75.452  7.09   1.17   -1.93 -0.66  -28.98950      8.846696 
1 1 1 -12 3  13 o 492.912 3.6467 479.760 243.600 243.600 2620.15  50.731  2249.67  50.731  -4.34  -8.73  1.09  -1.44  37.58099       7.293460 
1 1 1 -12 3  14 o 142.405 1.4101 133.147 356.000 356.000 199.487  5.6792  206.168  5.6792  0.73   -0.05  -1.50 0.21   -2.345901      2.820262 
1 1 1 -12 3  15 o 610.805 4.5857 595.030 100.900 100.900 3586.08  79.174  3888.46  79.174  -0.56  2.91   0.46  0.19   -24.75256      9.171367 
1 1 1 -12 3  16 o 242.451 2.3014 235.209 217.400 217.400 544.866  15.749  632.869  15.749  -3.56  -2.72  -0.30 -1.11  -18.14864      4.602828 
1 1 1 -12 3  17 o 361.218 2.9104 351.955 310.200 310.200 1328.11  29.732  1283.40  29.732  0.27   -0.31  0.02  0.10   6.189789       5.820888 
1 1 1 -12 3  18 o 391.511 3.0842 380.338 22.800  22.800  1656.17  34.075  1416.64  34.075  6.62   2.78   -0.89 -0.91  30.59015       6.168389 
1 1 1 -12 3  19 o 383.921 3.1424 374.156 133.200 133.200 1477.73  34.123  1472.81  34.123  -0.02  0.02   0.00  0.03   0.6401672      6.284743 
1 1 1 -12 3  20 o 332.485 2.7252 324.022 24.500  24.500  1110.87  25.628  1101.81  25.628  0.08   0.04   -0.04 -0.04  1.363617       5.450396 
1 1 1 -12 3  21 o 61.392  2.3946 25.066  75.200  75.200  40.088   4.1520  35.411   4.1520  0.19   0.71   0.43  -0.25  3.809124       4.789167 
1 1 1 -12 3  22 o 124.651 1.5736 115.812 13.400  13.400  143.936  5.5360  167.368  5.5360  1.86   0.44   -0.37 -0.19  -9.399261      3.147106 
1 1 1 -12 3  23 o 194.641 1.9678 184.988 74.900  74.900  379.359  10.833  378.786  10.833  0.01   0.04   0.68  -0.40  0.1471100      3.935633 
1 1 1 -12 3  24 o 357.983 3.1911 349.169 40.200  40.200  1270.99  32.309  1296.38  32.309  0.44   0.38   -0.08 -0.47  -3.546143      6.382109 
1 1 1 -12 3  25 o 53.564  2.5833 37.263  338.400 338.400 28.300   3.9134  29.159   3.9134  0.11   -0.05  -0.24 0.23   -0.8018761     5.166518 
1 1 1 -12 3  26 o 63.363  2.2560 57.340  267.700 267.700 46.483   4.0088  34.361   4.0088  -0.09  -2.12  0.62  -0.05  9.565388       4.512094 
1 1 1 -12 3  27 o 227.354 2.3911 221.704 203.700 203.700 538.041  15.367  497.476  15.367  -1.16  -0.51  -0.18 -0.20  8.921234       4.782194 
1 1 1 -12 3  28 o 136.067 1.8494 131.188 159.100 159.100 159.780  7.0632  212.706  7.0632  -4.48  1.71   -0.53 0.48   -19.44851      3.698807 
1 1 1 -12 3  29 o 254.086 2.6772 247.550 168.600 168.600 626.044  19.233  667.994  19.233  -1.15  0.23   -0.29 0.12   -8.254959      5.354489 
1 1 1 -12 3  30 o 62.031  3.1425 56.068  38.300  38.300  42.952   5.4883  34.457   5.4883  0.58   0.46   -0.05 -0.21  6.847336       6.284919 
1 1 1 -12 3  31 o 287.764 2.9385 280.495 163.000 163.000 807.157  23.910  853.545  23.910  -1.13  0.35   -0.30 0.20   -8.060028      5.876938 
1 1 1 -12 3  32 o 110.893 2.7823 105.991 339.900 339.900 103.800  8.6381  144.365  8.6381  3.38   -1.24  -0.48 0.40   -18.29039      5.564590 
1 1 1 -12 3  33 o 99.701  2.9786 93.444  232.300 232.300 100.316  8.3994  99.027   8.3994  -0.05  -0.06  0.06  -0.24  0.6461945      5.957194 
1 1 1 -12 3  34 o 196.767 2.6172 192.033 353.300 353.300 371.436  14.556  404.939  14.556  1.83   -0.22  -0.69 0.16   -8.513168      5.234493 
1 1 1 -12 3  35 o 208.979 2.6384 203.666 17.000  17.000  403.793  15.558  473.232  15.558  1.72   0.53   -0.17 -0.11  -16.61377      5.276762 
1 1 1 -12 3  36 o 114.550 2.6780 108.171 30.600  30.600  146.274  8.6381  117.688  8.6381  1.22   0.72   -0.11 -0.20  12.47781       5.355977 
1 1 1 -12 3  37 o 150.124 2.6646 146.431 54.100  54.100  232.703  11.311  219.626  11.311  0.28   0.39   0.07  -0.20  4.355209       5.329151 
1 1 1 -12 3  38 o 103.181 3.9107 98.538  13.800  13.800  124.464  11.311  91.487   11.311  2.36   0.58   -0.52 -0.27  15.98030       7.821333 
1 1 1 -12 3  39 o 132.220 2.9740 128.974 37.600  37.600  179.824  11.120  171.854  11.120  0.27   0.21   -0.06 -0.24  3.013885       5.947933 
1 1 1 -12 3  40 o 26.986  11.361 17.115  0.0000  0.0000  1.6703   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 3  41 o 110.066 6.4389 100.240 0.0000  0.0000  123.319  14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 3  42 o 42.801  17.478 37.790  0.0000  0.0000  13.267   23.719  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 3  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 3  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 3  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 4  1  o 188.124 2.5426 176.071 349.300 349.300 330.489  13.506  378.357  13.506  2.43   -0.46  -0.64 0.25   -12.72226      5.085226 
1 1 1 -12 4  2  o 248.761 2.2792 238.742 107.300 107.300 626.665  16.035  611.346  16.035  -0.05  0.17   0.05  0.03   3.079132       4.558309 
1 1 1 -12 4  3  o 211.495 1.9166 198.295 111.200 111.200 470.559  11.454  424.792  11.454  -1.70  4.38   2.14  1.96   10.81996       3.833187 
1 1 1 -12 4  4  o 120.404 1.2964 114.811 53.900  53.900  186.840  4.2952  108.429  4.2952  11.42  15.65  1.43  -4.46  32.56138       2.592812 
1 1 1 -12 4  5  o 113.511 2.0208 103.589 233.900 233.900 111.865  6.4428  147.086  6.4428  -1.95  -2.67  0.22  -0.68  -15.51411      4.041695 
1 1 1 -12 4  6  o 296.739 2.4168 284.089 28.700  28.700  952.955  20.235  811.500  20.235  9.05   4.95   -1.77 -2.77  23.83478       4.833532 
1 1 1 -12 4  7  o 625.729 5.1752 609.793 151.000 151.000 3857.25  91.582  3985.10  91.582  -0.54  0.30   -0.07 0.12   -10.21631      10.35034 
1 1 1 -12 4  8  o 214.260 1.8204 200.540 285.200 285.200 479.198  11.024  439.539  11.024  0.38   -1.41  0.36  0.21   9.254822       3.640811 
1 1 1 -12 4  9  o 59.579  1.4207 35.235  3.6000  3.6000  32.261   2.3862  38.895   2.3862  0.86   0.05   -0.37 -0.05  -5.567074      2.841318 
1 1 1 -12 4  10 o 575.608 4.9354 560.869 49.500  49.500  3148.79  80.272  3491.11  80.272  4.39   5.13   0.30  -1.93  -29.73596      9.870895 
1 1 1 -12 4  11 o 707.492 5.1397 689.556 359.400 359.400 4963.97  102.845 5061.76  102.845 0.48   -0.01  -0.19 0.00   -6.910767      10.27931 
1 1 1 -12 4  12 f 413.626 3.1355 403.671 231.500 231.500 1793.90  36.652  1631.59  36.652  -3.50  -4.40  0.43  -1.88  19.62030       6.271076 
1 1 1 -12 4  13 o 431.088 3.2410 420.102 140.400 140.400 1835.42  39.516  1883.72  39.516  -0.39  0.32   -0.04 0.19   -5.601746      6.482075 
1 1 1 -12 4  14 o 556.330 4.2522 542.269 76.600  76.600  3117.48  66.909  3079.78  66.909  0.04   0.18   0.09  -0.04  3.388489       8.504407 
1 1 1 -12 4  15 o 59.710  2.1079 31.577  9.7000  9.7000  44.717   3.4839  27.632   3.4839  2.61   0.45   -0.58 -0.21  14.30692       4.215743 
1 1 1 -12 4  16 o 217.990 2.1545 209.252 77.600  77.600  530.930  13.220  422.883  13.220  2.06   9.37   2.48  -1.15  24.78258       4.308945 
1 1 1 -12 4  17 o 355.731 2.8467 347.028 73.500  73.500  1301.44  28.634  1231.71  28.634  0.41   1.36   0.38  -0.25  9.800232       5.693453 
1 1 1 -12 4  18 o 184.583 1.8479 175.554 245.300 245.300 325.526  9.6403  356.451  9.6403  -0.54  -1.18  0.27  -0.31  -8.377060      3.695877 
1 1 1 -12 4  19 o 411.581 3.3005 401.157 325.500 325.500 1669.10  38.418  1722.94  38.418  0.17   -0.12  -0.01 0.02   -6.539764      6.600917 
1 1 1 -12 4  20 o 63.554  1.8943 53.107  107.100 107.100 29.255   3.2930  53.356   3.2930  -2.67  8.68   2.10  1.43   -18.96071      3.788601 
1 1 1 -12 4  21 o 122.380 1.5645 117.282 259.400 259.400 166.080  5.3928  134.391  5.3928  -0.79  -4.24  1.03  -0.40  12.94686       3.129059 
1 1 1 -12 4  22 o 103.622 1.6721 97.762  279.500 279.500 122.317  4.8679  93.491   4.8679  0.78   -4.67  1.13  0.39   13.90883       3.344299 
1 1 1 -12 4  23 o 328.434 2.8207 320.036 51.600  51.600  1062.58  26.201  1097.65  26.201  0.54   0.68   0.09  -0.40  -5.340088      5.641443 
1 1 1 -12 4  24 o 117.387 1.6531 113.665 111.700 111.700 140.070  5.4883  135.680  5.4883  -0.26  0.66   1.07  1.01   1.870132       3.306283 
1 1 1 -12 4  25 o 204.219 2.0077 199.175 331.900 331.900 416.965  11.597  417.872  11.597  0.02   -0.01  -0.09 0.14   -0.2220154     4.015440 
1 1 1 -12 4  26 o 225.925 2.3889 220.090 285.700 285.700 468.507  15.224  555.461  15.224  1.60   -5.67  1.06  0.65   -19.24385      4.777834 
1 1 1 -12 4  27 o 255.350 2.4516 248.939 198.900 198.900 646.423  17.706  659.547  17.706  -0.21  -0.07  -0.08 -0.06  -2.569824      4.903163 
1 1 1 -12 4  28 o 126.731 1.9210 121.538 99.300  99.300  149.376  6.8723  172.570  6.8723  -0.21  1.29   0.23  0.08   -9.150848      3.841953 
1 1 1 -12 4  29 o 92.825  2.3925 87.314  171.900 171.900 76.883   6.2519  96.259   6.2519  -1.35  0.19   -0.23 0.07   -10.43682      4.785070 
1 1 1 -12 4  30 o 308.363 3.0409 300.447 265.700 265.700 1011.08  26.487  897.594  26.487  -0.26  -3.48  0.63  -0.09  18.40167       6.081823 
1 1 1 -12 4  31 f 78.893  3.2683 44.176  78.700  78.700  74.020   7.2063  51.828   7.2063  0.05   0.27   0.01  -0.00  14.06451       6.536517 
1 1 1 -12 4  32 o 127.083 2.6462 120.226 5.3000  5.3000  151.619  9.4971  172.379  9.4971  0.30   0.03   -0.02 -0.00  -8.167862      5.292486 
1 1 1 -12 4  33 o 114.516 2.9352 106.409 319.900 319.900 124.608  9.4971  138.591  9.4971  0.12   -0.10  -0.00 0.01   -6.105316      5.870450 
1 1 1 -12 4  34 o 100.960 3.6107 97.979  237.600 237.600 99.886   10.308  104.897  10.308  -0.13  -0.21  0.10  -0.21  -2.481697      7.221489 
1 1 1 -12 4  35 o 139.233 2.9088 135.700 177.000 177.000 190.849  11.454  198.103  11.454  -0.08  0.00   -0.02 0.00   -2.604996      5.817655 
1 1 1 -12 4  36 o 105.072 3.8988 100.115 211.000 211.000 96.164   11.502  127.137  11.502  -1.09  -0.66  -0.09 -0.17  -14.73896      7.797604 
1 1 1 -12 4  37 o 196.129 2.9595 191.179 297.800 297.800 383.272  16.417  389.476  16.417  0.04   -0.07  0.03  0.04   -1.581635      5.919022 
1 1 1 -12 4  38 f 102.603 5.0467 98.045  0.0000  0.0000  106.043  10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 4  39 o 126.616 6.2380 123.410 0.0000  0.0000  162.501  15.797  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 4  40 o 134.348 4.7601 130.946 0.0000  0.0000  182.163  12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 4  41 o 37.563  14.874 19.290  0.0000  0.0000  10.547   16.560  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 4  42 o 59.587  14.330 54.049  0.0000  0.0000  40.470   16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 4  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 4  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 4  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 4  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 5  1  o 100.748 1.3204 92.767  61.200  61.200  128.569  3.6748  77.647   3.6748  5.05   9.18   1.23  -1.94  25.27167       2.640890 
1 1 1 -12 5  2  o 391.216 3.4435 380.468 273.400 273.400 1397.55  37.988  1671.49  37.988  0.55   -9.19  1.62  0.19   -35.01089      6.886904 
1 1 1 -12 5  3  o 476.158 4.1413 465.245 207.900 207.900 2181.23  55.742  2359.19  55.742  -3.52  -1.86  -0.79 -1.16  -18.68738      8.282574 
1 1 1 -12 5  4  o 141.976 1.4073 130.523 8.7000  8.7000  182.592  5.6314  221.535  5.6314  3.40   0.52   -0.93 -0.29  -13.71458      2.814554 
1 1 1 -12 5  5  o 450.461 5.2557 439.583 156.200 156.200 2000.64  66.957  2064.02  66.957  -0.68  0.30   -0.31 0.34   -7.034729      10.51145 
1 1 1 -12 5  6  o 525.503 4.9673 512.649 254.200 254.200 2789.28  73.829  2741.41  73.829  -0.17  -0.61  0.63  -0.39  4.554382       9.934578 
1 1 1 -12 5  7  o 184.770 1.8446 168.281 282.200 282.200 342.325  9.6403  340.607  9.6403  0.02   -0.07  0.36  0.16   0.4649200      3.689291 
1 1 1 -12 5  8  o 521.977 4.3542 508.986 106.300 106.300 2723.66  64.284  2731.30  64.284  -0.03  0.09   0.45  0.29   -0.7314453     8.708419 
1 1 1 -12 5  9  o 316.640 2.4886 307.887 201.700 201.700 1011.80  22.287  994.140  22.287  -0.41  -0.16  -0.37 -0.35  2.788330       4.977216 
1 1 1 -12 5  10 o 120.808 1.5378 73.149  211.400 211.400 153.481  5.2496  138.639  5.2496  -0.64  -0.39  -0.11 -0.21  6.142868       3.075669 
1 1 1 -12 5  11 o 115.660 1.3184 106.700 178.900 178.900 148.183  4.2952  120.121  4.2952  -2.79  0.06   -0.81 0.03   12.13118       2.636791 
1 1 1 -12 5  12 o 271.893 2.2509 263.754 318.200 318.200 686.750  17.276  794.176  17.276  3.17   -2.83  -0.10 0.86   -19.75537      4.501871 
1 1 1 -12 5  13 o 472.714 3.5743 460.642 263.700 263.700 2165.15  47.772  2309.03  47.772  -0.13  -1.20  0.16  -0.04  -15.21939      7.148697 
1 1 1 -12 5  14 o 123.699 1.6413 108.725 63.100  63.100  180.445  5.6792  127.900  5.6792  3.42   6.74   1.21  -1.66  21.23870       3.282535 
1 1 1 -12 5  15 o 260.782 2.3799 252.881 215.400 215.400 628.812  17.515  733.996  17.515  -2.68  -1.91  -0.17 -0.48  -20.16702      4.759766 
1 1 1 -12 5  16 o 123.522 1.5301 104.467 14.600  14.600  155.437  5.3451  149.806  5.3451  1.03   0.27   -3.02 -1.68  2.279533       3.060207 
1 1 1 -12 5  17 o 244.038 2.2129 236.464 257.800 257.800 609.055  15.272  582.711  15.272  -0.16  -0.76  0.35  -0.16  5.397446       4.425838 
1 1 1 -12 5  18 o 258.998 2.2721 249.017 312.100 312.100 723.402  16.608  620.890  16.608  5.79   -6.40  0.24  2.40   19.78996       4.544185 
1 1 1 -12 5  19 o 43.987  2.3135 36.827  53.600  53.600  11.740   2.6725  28.873   2.6725  4.74   6.42   0.63  -2.06  -19.47504      4.626989 
1 1 1 -12 5  20 f 134.616 1.8863 125.288 54.200  54.200  145.129  7.0632  221.488  7.0632  6.97   9.65   0.61  -1.85  -28.36154      3.772500 
1 1 1 -12 5  21 o 54.885  1.7216 10.459  298.100 298.100 29.828   2.6725  30.448   2.6725  0.03   -0.06  0.08  0.12   -0.5651970     3.443295 
1 1 1 -12 5  22 o 153.902 1.6819 147.567 163.800 163.800 257.280  7.3018  217.479  7.3018  -6.45  1.87   -2.36 1.49   12.93095       3.363730 
1 1 1 -12 5  23 o 215.035 2.0574 208.142 71.100  71.100  515.420  12.456  412.909  12.456  3.68   10.72  2.10  -1.63  23.83595       4.114867 
1 1 1 -12 5  24 o 265.733 2.4764 259.663 148.500 148.500 713.857  18.612  700.303  18.612  -0.65  0.40   -0.55 1.07   2.550232       4.952867 
1 1 1 -12 5  25 o 171.999 1.9064 167.504 255.800 255.800 276.322  9.2585  316.506  9.2585  -0.51  -2.01  0.31  -0.17  -11.68135      3.812841 
1 1 1 -12 5  26 o 156.389 1.9974 152.445 280.600 280.600 255.658  8.8290  234.182  8.8290  0.20   -1.06  0.28  0.11   6.866150       3.994858 
1 1 1 -12 5  27 o 219.052 2.1337 213.595 92.900  92.900  475.952  13.220  484.877  13.220  -0.02  0.41   0.51  0.05   -2.037048      4.267461 
1 1 1 -12 5  28 o 307.669 2.9677 299.468 147.200 147.200 879.078  25.771  1021.29  25.771  -4.92  3.17   -0.45 1.00   -23.11212      5.935425 
1 1 1 -12 5  29 o 201.550 2.5120 196.707 321.200 321.200 416.631  14.317  397.446  14.317  0.72   -0.58  -0.12 0.54   4.759399       5.024032 
1 1 1 -12 5  30 o 137.126 2.3140 133.315 206.200 206.200 183.117  8.9721  193.617  8.9721  -0.75  -0.37  -0.40 -0.52  -3.828354      4.627936 
1 1 1 -12 5  31 o 79.731  3.2378 72.609  21.500  21.500  79.174   7.1586  50.015   7.1586  1.59   0.63   -0.12 -0.11  18.28615       6.475501 
1 1 1 -12 5  32 f 102.597 2.5759 94.574  117.200 117.200 116.638  7.4450  94.875   7.4450  -1.09  2.11   0.44  0.61   10.60570       5.151757 
1 1 1 -12 5  33 o 222.212 2.5770 216.433 166.600 166.600 522.292  16.178  468.078  16.178  -1.54  0.37   -0.26 0.13   12.19884       5.154007 
1 1 1 -12 5  34 o 119.868 2.8694 116.088 155.400 155.400 178.249  9.5448  113.583  9.5448  -4.29  1.97   -0.37 0.43   26.97388       5.738707 
1 1 1 -12 5  35 f 152.817 2.7760 148.645 7.9000  7.9000  218.863  11.979  250.170  11.979  2.00   0.28   -0.68 -0.19  -10.24330      5.552091 
1 1 1 -12 5  36 o 172.083 2.8827 167.732 72.600  72.600  296.271  14.031  298.276  14.031  0.01   0.02   0.02  -0.01  -0.5824127     5.765462 
1 1 1 -12 5  37 o 26.016  10.650 6.7614  0.0000  0.0000  2.7203   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 5  38 o 82.149  7.2908 78.244  0.0000  0.0000  68.627   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 5  39 o 102.925 7.2102 100.318 0.0000  0.0000  108.000  14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 5  40 f 111.563 7.7855 108.739 0.0000  0.0000  127.710  17.372  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 5  41 o 51.919  16.919 48.992  0.0000  0.0000  30.973   20.140  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 5  42 o 56.721  17.193 52.283  0.0000  0.0000  38.609   21.189  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 5  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 5  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 5  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 5  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 6  1  o 590.670 5.7837 575.730 276.000 276.000 3390.75  96.594  3601.69  96.594  0.22   -2.10  0.64  0.14   -17.85602      11.56743 
1 1 1 -12 6  2  o 331.018 3.3192 322.758 122.800 122.800 1067.11  31.068  1126.10  31.068  -0.43  0.66   0.08  0.18   -8.909912      6.638490 
1 1 1 -12 6  3  o 225.998 2.1361 208.770 305.800 305.800 494.994  13.649  527.017  13.649  0.69   -0.97  0.16  0.49   -7.084763      4.272129 
1 1 1 -12 6  4  o 482.517 4.1650 469.840 294.700 294.700 2359.38  56.839  2301.73  56.839  0.29   -0.63  0.27  0.31   5.973938       8.330032 
1 1 1 -12 6  5  o 284.316 3.6509 277.638 271.800 271.800 832.022  29.350  786.206  29.350  0.04   -1.22  0.61  0.04   8.057037       7.301743 
1 1 1 -12 6  6  o 518.073 4.8340 505.032 106.500 106.500 2562.16  70.775  2815.67  70.775  -0.60  2.04   0.23  0.15   -24.46661      9.667982 
1 1 1 -12 6  7  o 378.674 3.8124 368.594 81.800  81.800  1373.21  40.804  1498.30  40.804  0.27   1.85   0.35  -0.10  -16.51617      7.624887 
1 1 1 -12 6  8  o 135.122 1.3584 120.823 1.8000  1.8000  158.158  5.1542  208.793  5.1542  4.63   0.15   -0.94 -0.06  -18.73689      2.716783 
1 1 1 -12 6  9  o 376.494 3.0180 366.312 304.000 304.000 1314.08  32.071  1526.36  32.071  3.23   -4.79  0.36  0.89   -28.19125      6.035970 
1 1 1 -12 6  10 o 376.929 2.8355 365.364 157.500 157.500 1481.83  30.209  1362.38  30.209  -3.90  1.62   -1.09 1.09   15.84561       5.670936 
1 1 1 -12 6  11 o 309.920 2.4306 300.575 257.800 257.800 873.446  21.237  1052.51  21.237  -1.57  -7.25  1.17  -0.53  -28.88821      4.861256 
1 1 1 -12 6  12 o 778.209 5.7017 758.537 241.200 241.200 5906.86  125.467 6236.68  125.467 -0.39  -0.70  0.04  -0.06  -21.19110      11.40348 
1 1 1 -12 6  13 o 236.758 2.1800 231.885 346.200 346.200 611.441  14.556  512.270  14.556  7.99   -1.96  -2.51 1.31   20.94347       4.360060 
1 1 1 -12 6  14 o 380.057 3.2336 368.962 188.500 188.500 1394.40  34.743  1498.01  34.743  -2.88  -0.43  -1.05 -0.32  -13.63068      6.467175 
1 1 1 -12 6  15 o 161.276 1.7560 153.710 131.100 131.100 207.648  7.8745  318.606  7.8745  -9.63  11.04  0.41  2.99   -34.40018      3.512050 
1 1 1 -12 6  16 o 195.255 1.9963 184.034 231.000 231.000 376.257  11.024  386.565  11.024  -0.18  -0.22  0.03  -0.13  -2.639740      3.992669 
1 1 1 -12 6  17 o 182.608 1.8206 173.953 206.800 206.800 340.750  9.4016  326.480  9.4016  -1.26  -0.64  -0.84 -1.15  3.907150       3.641195 
1 1 1 -12 6  18 o 425.395 3.4345 414.408 6.7000  6.7000  1718.02  41.281  1908.63  41.281  4.74   0.55   -0.85 -0.20  -22.40387      6.869065 
1 1 1 -12 6  19 o 132.174 1.6242 123.797 158.000 158.000 214.711  5.9655  138.925  5.9655  -18.29 7.38   -3.45 3.33   28.66886       3.248346 
1 1 1 -12 6  20 o 96.377  1.4566 82.175  219.700 219.700 100.459  3.9611  85.665   3.9611  -2.06  -1.71  -0.21 -1.15  7.675316       2.913136 
1 1 1 -12 6  21 o 164.392 1.7493 160.319 136.200 136.200 293.026  8.1131  248.643  8.1131  -3.91  3.75   -0.07 1.70   13.49927       3.498560 
1 1 1 -12 6  22 o 133.278 1.5953 128.509 335.900 335.900 180.683  6.0132  174.766  6.0132  0.25   -0.11  -0.10 0.11   2.220093       3.190654 
1 1 1 -12 6  23 o 197.429 2.1293 192.457 29.400  29.400  405.607  11.883  375.016  11.883  0.46   0.26   -0.03 -0.05  7.747391       4.258556 
1 1 1 -12 6  24 o 62.369  2.0636 45.708  32.600  32.600  47.629   3.5793  31.116   3.5793  3.38   2.17   -0.45 -0.98  13.23774       4.127288 
1 1 1 -12 6  25 o 204.414 2.1332 198.507 326.900 326.900 446.602  12.313  390.908  12.313  3.31   -2.16  -0.44 1.00   13.62285       4.266334 
1 1 1 -12 6  26 o 86.892  1.9893 81.429  15.200  15.200  95.925   4.7724  57.651   4.7724  6.34   1.72   -0.94 -0.55  22.02435       3.978653 
1 1 1 -12 6  27 o 160.350 2.0091 156.246 334.300 334.300 287.538  9.0676  228.932  9.0676  5.47   -2.63  -0.85 1.06   18.27411       4.018119 
1 1 1 -12 6  28 o 60.410  2.5789 49.530  144.100 144.100 33.073   4.3906  40.231   4.3906  -0.48  0.35   -0.05 0.14   -5.925034      5.157864 
1 1 1 -12 6  29 o 49.361  3.9663 40.487  265.500 265.500 23.814   5.5360  25.151   5.5360  -0.00  -0.06  0.05  -0.01  -1.353565      7.932641 
1 1 1 -12 6  30 o 42.800  4.7205 37.810  360.000 360.000 5.6314   5.0588  37.177   5.0588  4.61   -0.00  -0.50 0.00   -36.19128      9.440955 
1 1 1 -12 6  31 o 62.060  4.0976 57.733  332.400 332.400 27.346   6.9200  52.019   6.9200  3.44   -1.80  -0.55 0.79   -19.87853      8.195229 
1 1 1 -12 6  32 o 148.562 2.6202 145.386 169.400 169.400 241.484  10.977  201.777  10.977  -4.67  0.88   -1.79 0.70   13.36359       5.240354 
1 1 1 -12 6  33 o 170.745 2.3914 166.780 189.700 189.700 292.883  11.549  291.403  11.549  -0.08  -0.01  -0.54 -0.19  0.4332428      4.782898 
1 1 1 -12 6  34 o 76.627  3.4592 69.265  257.500 257.500 61.373   7.4927  56.648   7.4927  -0.02  -0.07  0.01  -0.01  3.082916       6.918375 
1 1 1 -12 6  35 o 110.889 3.3827 107.605 131.400 131.400 94.351   10.356  156.726  10.356  -2.91  3.30   0.07  0.53   -28.12511      6.765491 
1 1 1 -12 6  36 o 121.094 3.4410 115.706 157.900 157.900 133.055  11.740  162.787  11.740  -2.47  1.00   -0.75 0.73   -12.27649      6.881940 
1 1 1 -12 6  37 f 62.729  8.4448 55.257  0.0000  0.0000  40.184   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 6  38 o 98.784  7.6815 91.379  0.0000  0.0000  99.648   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 6  39 o 26.548  11.726 17.764  0.0000  0.0000  -2.4817  12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 6  40 o 107.890 9.3555 101.772 0.0000  0.0000  121.124  20.187  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 6  41 o 85.039  12.824 81.080  0.0000  0.0000  78.267   21.810  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 6  42 o 38.144  16.103 33.607  0.0000  0.0000  7.6836   21.094  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 6  43 o 39.936  16.132 35.317  0.0000  0.0000  13.410   19.949  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 6  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 6  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 7  1  o 238.253 2.5734 229.754 81.400  81.400  598.078  17.324  538.423  17.324  0.14   0.94   0.11  -0.03  12.51924       5.146829 
1 1 1 -12 7  2  o 186.024 1.8685 167.451 290.900 290.900 344.281  9.8312  347.956  9.8312  0.04   -0.11  0.17  0.15   -0.9877167     3.737028 
1 1 1 -12 7  3  o 619.929 5.3146 603.859 122.200 122.200 3670.65  93.110  4032.30  93.110  -1.45  2.30   0.16  0.33   -29.16888      10.62915 
1 1 1 -12 7  4  o 172.539 1.9667 164.080 203.700 203.700 309.061  9.5925  286.679  9.5925  -2.04  -0.89  -1.39 -1.51  6.486237       3.933341 
1 1 1 -12 7  5  o 184.523 2.3894 173.737 270.500 270.500 359.792  12.456  321.947  12.456  0.02   -2.32  0.99  0.02   10.25487       4.778757 
1 1 1 -12 7  6  o 121.551 2.2212 105.881 189.800 189.800 149.997  7.6359  145.606  7.6359  -0.37  -0.06  -0.74 -0.26  1.806076       4.442414 
1 1 1 -12 7  7  o 439.722 4.7972 428.518 326.900 326.900 1898.94  59.655  1974.44  59.655  0.32   -0.21  -0.03 0.07   -8.584961      9.594374 
1 1 1 -12 7  8  o 376.281 3.3362 367.422 63.000  63.000  1417.83  35.507  1416.12  35.507  0.01   0.03   0.29  -0.39  0.2283020      6.672412 
1 1 1 -12 7  9  o 295.230 2.8547 287.828 262.300 262.300 795.847  23.767  951.904  23.767  -0.53  -3.94  0.48  -0.13  -26.42984      5.709483 
1 1 1 -12 7  10 o 295.542 2.4970 284.987 18.300  18.300  915.968  20.855  832.785  20.855  2.54   0.84   -0.58 -0.43  14.07297       4.994063 
1 1 1 -12 7  11 o 544.247 4.1271 530.136 186.200 186.200 2903.15  63.521  3030.19  63.521  -1.21  -0.13  -0.33 -0.07  -11.67126      8.254278 
1 1 1 -12 7  12 o 252.801 2.0766 242.982 133.900 133.900 618.027  14.842  660.979  14.842  -0.91  0.95   0.02  0.43   -8.495163      4.153255 
1 1 1 -12 7  13 o 150.956 1.5216 137.372 171.700 171.700 216.476  6.4905  239.670  6.4905  -1.18  0.17   -0.37 0.11   -7.682312      3.043207 
1 1 1 -12 7  14 o 225.727 1.9144 218.617 84.200  84.200  492.608  12.217  527.112  12.217  0.06   0.62   0.07  -0.02  -7.642960      3.828820 
1 1 1 -12 7  15 o 277.515 2.4445 266.983 155.800 155.800 836.221  19.137  707.748  19.137  -5.72  2.57   -0.66 0.74   23.14709       4.888928 
1 1 1 -12 7  16 o 243.654 2.2439 237.078 183.200 183.200 602.946  15.463  585.145  15.463  -0.50  -0.03  -0.23 -0.03  3.652939       4.487761 
1 1 1 -12 7  17 o 107.302 1.9434 93.201  178.200 178.200 137.541  5.8223  94.828   5.8223  -14.04 0.45   -5.60 0.36   19.90311       3.886728 
1 1 1 -12 7  18 o 321.136 2.9161 313.396 43.100  43.100  1031.08  26.487  1034.08  26.487  0.06   0.06   -0.04 -0.54  -0.4681396     5.832133 
1 1 1 -12 7  19 o 113.920 1.6059 104.764 204.800 204.800 143.411  5.1542  116.924  5.1542  -4.09  -1.89  -0.98 -1.15  11.62518       3.211752 
1 1 1 -12 7  20 o 342.799 2.9288 334.116 94.400  94.400  1164.99  28.396  1188.66  28.396  -0.02  0.25   0.08  0.01   -3.452606      5.857554 
1 1 1 -12 7  21 o 310.257 2.6833 303.417 3.8000  3.8000  1009.03  23.528  919.882  23.528  6.33   0.42   -2.84 -0.38  14.36688       5.366570 
1 1 1 -12 7  22 o 280.942 2.4482 273.438 223.400 223.400 740.105  19.424  842.187  19.424  -3.48  -3.30  -0.05 -0.94  -18.16779      4.896457 
1 1 1 -12 7  23 o 195.260 2.0118 188.712 192.700 192.700 316.124  10.977  453.236  10.977  -28.59 -6.46  -7.27 -3.46  -35.10988      4.023550 
1 1 1 -12 7  24 f 377.250 3.7350 367.811 238.300 238.300 1407.15  39.850  1448.76  39.850  -0.35  -0.56  0.14  -0.28  -5.515656      7.469906 
1 1 1 -12 7  25 f 89.511  1.8941 83.158  167.100 167.100 65.048   4.7247  96.928   4.7247  -2.61  0.60   -0.24 0.12   -17.80776      3.788259 
1 1 1 -12 7  26 o 334.345 2.9780 325.982 23.900  23.900  1097.08  28.157  1144.28  28.157  0.89   0.39   -0.22 -0.24  -7.058441      5.955960 
1 1 1 -12 7  27 o 103.002 1.8726 99.749  200.000 200.000 132.387  5.3451  82.897   5.3451  -12.27 -4.46  -2.67 -2.24  24.02385       3.745218 
1 1 1 -12 7  28 o 104.745 2.0380 94.083  18.300  18.300  98.693   6.0132  121.601  6.0132  3.10   1.02   -0.89 -0.66  -10.93490      4.076006 
1 1 1 -12 7  29 o 127.093 1.9528 121.974 184.700 184.700 194.762  6.9200  131.719  6.9200  -11.17 -0.92  -2.45 -0.41  24.80210       3.905539 
1 1 1 -12 7  30 o 207.324 2.3034 202.175 339.700 339.700 423.694  13.506  437.391  13.506  0.34   -0.13  -0.13 0.11   -3.303253      4.606817 
1 1 1 -12 7  31 o 173.797 2.2621 169.386 253.700 253.700 301.998  11.120  303.096  11.120  -0.00  -0.01  0.01  -0.01  -0.3157959     4.524142 
1 1 1 -12 7  32 o 57.805  4.1922 48.758  0.6000  0.6000  41.424   6.7291  26.630   6.7291  0.96   0.01   -0.16 -0.00  12.79683       8.384418 
1 1 1 -12 7  33 o 219.229 2.7291 213.996 169.400 169.400 450.611  16.894  514.370  16.894  -2.84  0.53   -0.65 0.25   -14.54170      5.458132 
1 1 1 -12 7  34 o 91.935  3.5790 83.123  171.700 171.700 84.090   9.3062  85.903   9.3062  -0.18  0.03   -0.78 0.23   -0.9862976     7.158017 
1 1 1 -12 7  35 o 159.782 2.6417 155.900 182.300 182.300 245.827  11.931  266.825  11.931  -0.88  -0.04  -0.31 -0.02  -6.571014      5.283357 
1 1 1 -12 7  36 o 154.274 2.8147 150.131 196.100 196.100 203.305  12.170  277.754  12.170  -3.77  -1.09  -0.41 -0.26  -24.12897      5.629338 
1 1 1 -12 7  37 o 152.570 3.0968 148.711 294.900 294.900 231.032  13.363  237.666  13.363  0.09   -0.19  0.12  0.15   -2.173965      6.193615 
1 1 1 -12 7  38 o 29.185  12.351 22.007  0.0000  0.0000  1.8612   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 7  39 o 114.593 7.2673 111.692 0.0000  0.0000  134.391  16.656  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 7  40 o 131.241 7.9273 127.917 0.0000  0.0000  177.581  20.808  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 7  41 o 25.782  12.087 18.233  0.0000  0.0000  -12.7900 15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 7  42 o 30.426  13.893 24.441  0.0000  0.0000  -7.4450  18.994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 7  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 7  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 7  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 8  1  o 517.235 4.5688 504.535 98.800  98.800  2765.99  66.814  2594.19  66.814  -0.27  1.72   0.36  0.11   16.60818       9.137566 
1 1 1 -12 8  2  o 194.831 2.2114 188.044 67.100  67.100  357.072  12.170  403.078  12.170  1.46   3.47   1.31  -1.35  -11.80666      4.422864 
1 1 1 -12 8  3  o 218.736 2.5476 202.908 158.300 158.300 500.816  15.749  457.053  15.749  -0.74  0.30   -0.09 0.09   10.00363       5.095154 
1 1 1 -12 8  4  o 458.359 4.7674 446.790 68.100  68.100  2079.39  61.803  2129.93  61.803  0.21   0.51   0.26  -0.25  -5.513123      9.534758 
1 1 1 -12 8  5  o 115.844 2.1557 89.733  311.200 311.200 134.439  7.0632  134.057  7.0632  0.02   -0.02  0.08  0.58   0.1647873      4.311323 
1 1 1 -12 8  6  o 129.060 1.5609 92.397  25.900  25.900  182.545  5.6792  151.381  5.6792  1.61   0.78   -0.22 -0.28  12.07337       3.121785 
1 1 1 -12 8  7  o 155.691 1.6204 146.361 350.800 350.800 266.300  7.1109  219.722  7.1109  3.59   -0.58  -0.91 0.30   14.95866       3.240771 
1 1 1 -12 8  8  o 170.692 2.4065 158.104 251.500 251.500 271.550  11.597  312.163  11.597  -0.73  -2.18  0.58  -0.44  -11.89665      4.812908 
1 1 1 -12 8  9  o 126.041 1.5128 93.537  257.200 257.200 157.776  5.3928  160.019  5.3928  -0.04  -0.16  0.52  -0.25  -0.8897934     3.025500 
1 1 1 -12 8  10 o 410.047 3.6580 399.613 303.900 303.900 1593.70  42.379  1775.57  42.379  1.37   -2.04  0.12  0.31   -22.17752      7.316080 
1 1 1 -12 8  11 o 111.617 1.5427 99.929  319.500 319.500 120.026  4.8679  129.285  4.8679  0.66   -0.56  -0.07 0.42   -4.147430      3.085443 
1 1 1 -12 8  12 o 391.577 3.2666 381.591 172.300 172.300 1564.06  36.175  1506.36  36.175  -0.55  0.07   -0.10 0.03   7.367462       6.533297 
1 1 1 -12 8  13 o 233.080 2.0019 225.226 71.900  71.900  505.255  13.172  583.141  13.172  2.03   6.19   1.41  -1.04  -16.70798      4.003727 
1 1 1 -12 8  14 o 290.304 2.4190 282.967 198.500 198.500 872.778  19.853  814.411  19.853  -0.59  -0.20  -0.04 -0.03  10.05264       4.837908 
1 1 1 -12 8  15 o 213.751 1.9018 205.359 248.300 248.300 526.397  11.406  392.721  11.406  -6.47  -16.25 2.53  -2.39  31.26894       3.803657 
1 1 1 -12 8  16 o 46.752  2.2388 31.079  166.100 166.100 22.717   2.9589  21.046   2.9589  -0.18  0.05   -0.13 0.07   1.786400       4.477694 
1 1 1 -12 8  17 f 133.731 1.6164 126.793 25.000  25.000  170.470  6.1087  187.556  6.1087  0.89   0.41   -0.15 -0.18  -6.387909      3.232755 
1 1 1 -12 8  18 o 304.203 3.1394 296.393 168.000 168.000 925.274  27.012  928.520  27.012  -0.05  0.01   -0.15 0.07   -0.5333862     6.278786 
1 1 1 -12 8  19 o 148.650 1.5835 140.263 54.800  54.800  243.393  6.6336  199.821  6.6336  5.20   7.36   1.26  -3.57  14.65596       3.167065 
1 1 1 -12 8  20 o 53.926  1.8612 45.573  347.300 347.300 39.706   2.7203  20.140   2.7203  9.06   -2.04  -2.58 1.23   18.14232       3.722411 
1 1 1 -12 8  21 o 179.177 1.8227 172.000 227.300 227.300 263.676  9.1153  384.561  9.1153  -15.08 -16.35 0.38  -4.69  -33.73337      3.645474 
1 1 1 -12 8  22 o 59.790  2.0004 53.391  164.600 164.600 29.541   3.3407  42.618   3.3407  -1.97  0.54   -0.37 0.22   -10.93523      4.000790 
1 1 1 -12 8  23 o 380.235 3.1257 370.563 342.500 342.500 1395.07  33.598  1504.55  33.598  1.26   -0.40  -0.12 0.09   -14.39627      6.251395 
1 1 1 -12 8  24 o 284.715 2.4844 277.576 180.600 180.600 841.805  19.996  782.675  19.996  -3.37  -0.03  -1.53 -0.03  10.38416       4.968710 
1 1 1 -12 8  25 o 173.243 1.9617 165.712 211.800 211.800 356.690  9.4971  249.024  9.4971  -15.55 -9.65  -1.88 -3.79  31.07359       3.923440 
1 1 1 -12 8  26 o 153.932 1.7454 148.763 10.400  10.400  193.473  7.4927  285.295  7.4927  12.41  2.27   -1.90 -0.72  -29.82521      3.490736 
1 1 1 -12 8  27 o 208.500 2.2162 203.146 57.200  57.200  396.635  13.029  475.857  13.029  2.91   4.52   0.44  -0.97  -18.99805      4.432320 
1 1 1 -12 8  28 o 147.013 1.9627 142.624 322.100 322.100 218.863  8.1608  213.899  8.1608  0.16   -0.12  -0.04 0.16   1.688049       3.925399 
1 1 1 -12 8  29 o 19.020  7.4068 7.5461  0.0000  0.0000  2.2430   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 8  30 o 205.154 2.3821 199.284 16.600  16.600  454.238  13.792  390.240  13.792  4.09   1.22   -0.88 -0.58  15.59756       4.764117 
1 1 1 -12 8  31 o 161.981 2.2428 157.247 216.400 216.400 230.507  10.213  297.321  10.213  -4.71  -3.47  -0.37 -1.18  -20.62396      4.485538 
1 1 1 -12 8  32 o 119.516 2.5093 116.351 236.300 236.300 128.521  8.4472  158.635  8.4472  -1.17  -1.76  0.18  -0.43  -12.59826      5.018570 
1 1 1 -12 8  33 o 65.898  4.5212 59.494  205.500 205.500 39.850   8.3994  47.963   8.3994  -0.16  -0.08  -0.02 -0.02  -6.155842      9.042486 
1 1 1 -12 8  34 o 176.249 2.7294 171.808 126.500 126.500 321.660  13.601  302.141  13.601  -0.19  0.25   0.02  0.05   5.537399       5.458869 
1 1 1 -12 8  35 o 57.678  5.8747 50.951  0.0000  0.0000  33.598   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 8  36 o 86.190  3.1172 83.064  41.300  41.300  64.475   7.5404  85.856   7.5404  1.06   0.93   -0.03 -0.26  -12.40298      6.234416 
1 1 1 -12 8  37 o 143.076 5.9040 139.454 0.0000  0.0000  207.552  16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 8  38 o 73.317  7.8762 70.374  0.0000  0.0000  55.217   11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 8  39 o 76.856  10.059 73.390  0.0000  0.0000  62.041   15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 8  40 o 110.655 7.0300 107.853 0.0000  0.0000  125.992  15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 8  41 o 87.516  9.9793 85.078  0.0000  0.0000  81.465   17.467  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 8  42 o 68.215  14.529 64.377  0.0000  0.0000  54.596   19.233  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 8  43 f 32.259  14.221 21.747  0.0000  0.0000  0.8113   17.849  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 8  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 9  1  o 168.240 2.1263 158.874 147.200 147.200 279.663  10.118  286.679  10.118  -0.14  0.09   -0.05 0.11   -2.084946      4.252595 
1 1 1 -12 9  2  o 115.007 1.6733 89.866  137.100 137.100 127.662  5.4405  137.016  5.4405  -0.45  0.42   -0.03 0.38   -4.066696      3.346639 
1 1 1 -12 9  3  o 269.502 2.9815 261.967 311.100 311.100 788.259  22.669  667.994  22.669  2.92   -3.35  0.12  0.88   22.31241       5.963092 
1 1 1 -12 9  4  o 267.514 2.8384 256.220 213.900 213.900 723.020  21.476  709.323  21.476  -0.19  -0.13  -0.07 -0.16  2.560028       5.676805 
1 1 1 -12 9  5  o 252.700 2.3844 242.722 306.600 306.600 656.397  17.038  621.654  17.038  0.34   -0.46  0.04  0.13   6.874390       4.768772 
1 1 1 -12 9  6  o 213.758 2.2036 207.769 108.200 108.200 506.686  13.267  410.141  13.267  -2.28  6.93   1.04  0.77   22.58293       4.407203 
1 1 1 -12 9  7  o 188.684 1.9326 177.043 301.400 301.400 342.659  10.308  369.909  10.308  1.48   -2.43  0.80  1.55   -7.221161      3.865263 
1 1 1 -12 9  8  o 202.139 2.7147 192.210 269.600 269.600 391.528  15.510  426.701  15.510  -0.02  -3.20  2.01  -0.03  -8.700104      5.429469 
1 1 1 -12 9  9  o 205.909 1.9951 198.429 319.800 319.800 394.153  11.597  455.288  11.597  3.49   -2.96  -0.18 1.08   -14.84505      3.990251 
1 1 1 -12 9  10 o 263.167 2.4879 256.650 237.100 237.100 704.837  18.517  681.357  18.517  -0.27  -0.41  0.07  -0.15  4.461060       4.975877 
1 1 1 -12 9  11 o 294.906 2.9506 286.423 95.100  95.100  818.850  24.578  923.938  24.578  -0.38  4.21   0.90  0.16   -17.81729      5.901208 
1 1 1 -12 9  12 o 367.507 4.2424 359.374 255.200 255.200 1364.57  44.097  1343.29  44.097  -0.20  -0.75  1.59  -0.90  2.895874       8.484747 
1 1 1 -12 9  13 o 145.868 1.5855 136.478 132.400 132.400 205.261  6.5382  220.581  6.5382  -1.57  1.71   0.18  1.95   -5.251144      3.170995 
1 1 1 -12 9  14 o 116.452 1.3744 110.339 274.300 274.300 157.537  4.4861  115.397  4.4861  0.39   -5.18  0.77  0.11   18.09347       2.748776 
1 1 1 -12 9  15 o 189.084 1.9748 183.601 56.000  56.000  379.645  10.547  336.503  10.547  2.08   3.09   0.46  -1.13  11.40828       3.949591 
1 1 1 -12 9  16 o 129.730 1.6577 125.066 41.000  41.000  199.057  6.0132  140.261  6.0132  6.86   5.96   -0.23 -1.63  22.66095       3.315344 
1 1 1 -12 9  17 o 68.326  1.7593 63.297  277.100 277.100 42.379   3.3884  51.256   3.3884  0.35   -2.81  1.95  0.49   -6.495834      3.518585 
1 1 1 -12 9  18 o 120.887 1.6248 115.751 218.100 218.100 132.434  5.5360  160.687  5.5360  -3.14  -2.47  -0.28 -1.15  -11.68559      3.249559 
1 1 1 -12 9  19 o 135.673 1.5921 129.552 160.300 160.300 187.747  6.1087  180.636  6.1087  -0.36  0.13   -0.16 0.13   2.620605       3.184198 
1 1 1 -12 9  20 o 198.161 1.9339 193.255 0.5000  0.5000  378.118  10.833  408.184  10.833  0.83   0.01   -0.15 -0.00  -7.586334      3.867854 
1 1 1 -12 9  21 o 138.690 1.6311 133.508 260.600 260.600 199.773  6.3950  185.313  6.3950  -0.18  -1.11  0.48  -0.16  5.213196       3.262203 
1 1 1 -12 9  22 f 156.249 1.6726 151.287 0.4000  0.4000  214.997  7.3495  275.511  7.3495  7.89   0.05   -1.85 -0.03  -19.36465      3.345258 
1 1 1 -12 9  23 o 222.704 2.1303 217.362 91.200  91.200  476.668  13.410  516.899  13.410  -0.04  2.02   0.64  0.03   -9.032486      4.260584 
1 1 1 -12 9  24 o 166.710 2.0951 162.624 5.8000  5.8000  278.231  9.8789  278.327  9.8789  0.01   0.00   -0.61 -0.13  -0.2864075E-01 4.190177 
1 1 1 -12 9  25 o 117.842 1.9335 113.683 88.600  88.600  135.441  6.4428  142.647  6.4428  0.02   0.65   0.55  -0.03  -3.057625      3.866925 
1 1 1 -12 9  26 o 104.623 2.0034 98.620  351.900 351.900 117.258  5.9178  102.177  5.9178  1.23   -0.17  -0.35 0.10   7.207207       4.006728 
1 1 1 -12 9  27 o 60.569  2.8580 46.557  33.000  33.000  41.472   4.8679  32.357   4.8679  0.23   0.15   -0.01 -0.02  7.524719       5.715930 
1 1 1 -12 9  28 o 89.757  2.1100 86.289  22.300  22.300  86.953   5.3451  74.640   5.3451  2.25   0.92   -1.14 -1.13  6.858940       4.220087 
1 1 1 -12 9  29 o 185.303 2.2863 180.868 75.000  75.000  354.160  11.979  333.878  11.979  0.35   1.29   0.80  -0.47  5.472870       4.572530 
1 1 1 -12 9  30 o 166.653 2.2582 162.497 235.400 235.400 272.266  10.642  284.292  10.642  -0.31  -0.45  0.13  -0.33  -3.608246      4.516382 
1 1 1 -12 9  31 o 129.067 2.4843 124.991 269.300 269.300 163.503  9.0676  170.518  9.0676  -0.00  -0.34  0.26  -0.01  -2.717751      4.968574 
1 1 1 -12 9  32 o 96.470  2.8441 91.683  41.600  41.600  84.328   7.7313  102.941  7.7313  1.07   0.95   -0.05 -0.40  -9.646690      5.688171 
1 1 1 -12 9  33 o 171.894 2.4446 167.639 235.100 235.100 302.809  11.883  290.067  11.883  -0.33  -0.48  0.14  -0.38  3.706467       4.889193 
1 1 1 -12 9  34 o 179.961 2.5927 175.038 64.100  64.100  287.013  13.124  365.614  13.124  2.26   4.66   0.59  -0.75  -21.83847      5.185323 
1 1 1 -12 9  35 o 92.506  3.4878 89.054  47.500  47.500  71.872   9.0199  102.034  9.0199  1.23   1.34   0.02  -0.28  -16.30247      6.975539 
1 1 1 -12 9  36 o 35.018  10.125 26.317  0.0000  0.0000  13.076   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 9  37 o 70.403  8.6767 64.785  0.0000  0.0000  51.208   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 9  38 o 58.252  11.469 52.595  0.0000  0.0000  37.177   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 9  39 o 44.654  14.294 36.652  0.0000  0.0000  22.478   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 9  40 o 58.086  13.338 53.495  0.0000  0.0000  38.752   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 9  41 o 28.790  13.234 19.300  0.0000  0.0000  -8.4949  17.562  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 9  42 o 53.478  15.234 50.147  0.0000  0.0000  35.029   17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 9  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 10 1  o 283.599 3.1150 276.155 46.800  46.800  848.820  24.960  762.631  24.960  1.21   1.29   0.01  -0.23  15.19571       6.229992 
1 1 1 -12 10 2  o 94.745  1.7336 86.742  30.300  30.300  81.274   4.6292  98.741   4.6292  4.37   2.56   -1.55 -2.76  -9.217949      3.467227 
1 1 1 -12 10 3  o 247.675 2.5690 241.816 320.100 320.100 597.553  17.992  630.435  17.992  1.45   -1.22  -0.20 1.13   -6.638123      5.138054 
1 1 1 -12 10 4  o 135.308 2.0965 124.047 153.400 153.400 226.355  7.8745  144.556  7.8745  -14.56 7.29   -2.07 2.77   30.22696       4.193024 
1 1 1 -12 10 5  o 107.612 1.6334 98.409  126.600 126.600 123.701  4.9633  108.238  4.9633  -0.72  0.97   0.08  0.28   7.184402       3.266781 
1 1 1 -12 10 6  o 208.988 2.0724 203.036 98.400  98.400  474.759  12.217  400.787  12.217  -1.08  7.38   2.01  0.60   17.69780       4.144866 
1 1 1 -12 10 7  o 435.986 3.8701 424.869 143.600 143.600 1894.84  47.724  1914.45  47.724  -0.14  0.10   -0.04 0.12   -2.249451      7.740241 
1 1 1 -12 10 8  o 168.775 2.7789 159.070 3.2000  3.2000  313.213  13.220  258.426  13.220  1.93   0.11   -0.22 -0.02  16.23083       5.557772 
1 1 1 -12 10 9  o 244.129 2.3294 237.976 91.900  91.900  587.102  16.083  605.905  16.083  -0.02  0.76   0.50  0.03   -3.851089      4.658802 
1 1 1 -12 10 10 o 112.162 1.4894 108.176 296.500 296.500 127.089  4.7247  124.608  4.7247  0.25   -0.51  1.52  2.03   1.106285       2.978706 
1 1 1 -12 10 11 f 245.898 2.3401 239.665 261.900 261.900 615.736  16.274  594.690  16.274  -0.09  -0.66  0.30  -0.09  4.279480       4.680281 
1 1 1 -12 10 12 o 237.197 2.5925 230.968 333.500 333.500 596.074  17.372  531.312  17.372  3.47   -1.73  -0.69 0.92   13.65144       5.185077 
1 1 1 -12 10 13 o 196.422 2.1146 190.097 347.800 347.800 402.409  11.740  370.148  11.740  0.30   -0.06  -0.01 0.01   8.212296       4.229146 
1 1 1 -12 10 14 o 81.709  1.4463 78.794  60.800  60.800  69.343   3.3407  64.284   3.3407  0.72   1.30   1.15  -1.87  3.095589       2.892578 
1 1 1 -12 10 15 o 93.097  1.5225 86.918  144.900 144.900 87.478   4.0088  85.951   4.0088  -0.14  0.10   -0.16 0.43   0.8202057      3.044942 
1 1 1 -12 10 16 o 120.916 1.5682 106.656 120.500 120.500 174.050  5.2974  120.933  5.2974  -5.46  9.26   1.15  2.09   21.96431       3.136473 
1 1 1 -12 10 17 f 63.475  1.7316 48.941  159.300 159.300 43.429   3.1021  37.320   3.1021  -1.50  0.57   -0.87 0.77   4.811913       3.463160 
1 1 1 -12 10 18 o 193.719 1.9210 188.490 23.100  23.100  345.665  10.499  406.752  10.499  4.66   1.99   -0.86 -0.90  -15.76689      3.841957 
1 1 1 -12 10 19 f 145.577 1.5998 140.363 66.200  66.200  216.620  6.5859  207.552  6.5859  0.10   0.23   0.05  -0.05  3.114365       3.199507 
1 1 1 -12 10 20 o 90.283  1.8945 84.457  268.700 268.700 97.834   4.7724  66.814   4.7724  -0.16  -7.39  2.20  -0.10  17.17970       3.788987 
1 1 1 -12 10 21 f 108.108 1.8025 103.843 185.100 185.100 90.533   5.3928  146.799  5.3928  -8.28  -0.74  -1.16 -0.21  -26.02328      3.604971 
1 1 1 -12 10 22 o 234.449 2.2284 228.395 110.000 110.000 510.457  14.747  591.969  14.747  -1.17  3.22   0.40  0.33   -17.38390      4.456847 
1 1 1 -12 10 23 o 101.531 2.1014 94.101  171.000 171.000 93.396   6.0132  113.536  6.0132  -1.17  0.19   -0.17 0.06   -9.917915      4.202893 
1 1 1 -12 10 24 o 281.501 2.7563 274.280 292.900 292.900 739.485  21.905  850.825  21.905  1.11   -2.64  0.23  0.24   -19.77618      5.512637 
1 1 1 -12 10 25 o 260.294 2.3336 253.677 12.800  12.800  677.586  17.181  679.639  17.181  0.03   0.01   -0.10 -0.05  -0.3941650     4.667260 
1 1 1 -12 10 26 o 193.258 2.2264 188.780 93.000  93.000  377.306  12.170  370.816  12.170  -0.02  0.39   0.72  0.07   1.679230       4.452857 
1 1 1 -12 10 27 o 199.206 2.1793 194.173 315.500 315.500 375.684  12.265  419.781  12.265  0.29   -0.28  -0.00 0.02   -11.06819      4.358692 
1 1 1 -12 10 28 o 147.945 2.0985 142.621 14.700  14.700  219.913  8.7812  218.529  8.7812  0.06   0.01   -0.19 -0.11  0.4677429      4.197018 
1 1 1 -12 10 29 o 149.640 2.2669 145.849 214.200 214.200 219.149  9.5925  229.601  9.5925  -0.05  -0.04  -0.00 -0.00  -3.492233      4.533761 
1 1 1 -12 10 30 o 116.803 2.1113 113.806 105.100 105.100 129.619  6.9677  143.936  6.9677  -0.20  0.74   0.20  0.12   -6.128807      4.222512 
1 1 1 -12 10 31 o 281.325 2.9182 274.224 42.700  42.700  751.511  23.194  838.989  23.194  1.02   0.94   -0.01 -0.15  -15.54755      5.836438 
1 1 1 -12 10 32 o 45.776  8.9194 38.845  0.0000  0.0000  22.096   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 10 33 o 169.961 2.9787 165.670 51.400  51.400  284.961  14.317  295.985  14.317  0.18   0.22   0.03  -0.14  -3.243179      5.957353 
1 1 1 -12 10 34 o 97.239  3.2452 93.765  108.500 108.500 96.928   8.9244  93.635   8.9244  -0.04  0.12   0.09  0.07   1.693230       6.490417 
1 1 1 -12 10 35 o 68.179  5.8798 62.245  0.0000  0.0000  47.151   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 10 36 o 79.842  6.2164 74.466  0.0000  0.0000  64.857   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 10 37 o 44.298  11.836 18.598  0.0000  0.0000  21.714   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 10 38 f 33.331  12.061 22.176  0.0000  0.0000  10.690   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 10 39 o 70.569  10.584 68.365  0.0000  0.0000  53.403   14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 10 40 f 75.513  10.744 72.806  0.0000  0.0000  61.469   16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 10 41 o 21.946  10.859 4.8152  0.0000  0.0000  -35.0772 17.706  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 10 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 11 1  o 409.237 4.1127 399.537 325.400 325.400 1618.51  47.581  1740.69  47.581  3.16   -2.18  -0.57 1.51   -14.92700      8.225449 
1 1 1 -12 11 2  f 313.595 3.0348 306.573 338.700 338.700 972.617  26.916  997.052  26.916  1.21   -0.47  -1.37 1.26   -3.895905      6.069565 
1 1 1 -12 11 3  o 84.176  1.9491 75.265  124.800 124.800 76.740   4.6292  65.287   4.6292  -0.66  0.95   0.12  0.31   6.803429       3.898232 
1 1 1 -12 11 4  o 152.667 2.0943 129.379 161.500 161.500 253.033  9.0199  214.233  9.0199  -2.04  0.69   -0.27 0.21   12.70728       4.188581 
1 1 1 -12 11 5  o 179.199 1.8865 170.820 152.200 152.200 299.469  9.5448  343.900  9.5448  -2.85  1.50   -0.42 0.62   -12.39716      3.773086 
1 1 1 -12 11 6  o 261.604 2.6210 254.801 184.200 184.200 651.577  19.376  719.488  19.376  -3.34  -0.24  -0.95 -0.14  -12.97975      5.242094 
1 1 1 -12 11 7  o 169.395 1.9060 165.190 142.000 142.000 267.398  9.1153  307.534  9.1153  -1.97  1.54   -0.12 0.48   -11.84686      3.811996 
1 1 1 -12 11 8  o 284.604 2.6442 278.382 185.900 185.900 810.784  21.285  811.119  21.285  -0.02  -0.00  -1.62 -0.34  -0.5868530E-01 5.288302 
1 1 1 -12 11 9  o 216.519 2.2376 210.882 270.300 270.300 485.831  13.697  452.901  13.697  0.01   -1.01  0.22  0.00   7.604324       4.475172 
1 1 1 -12 11 10 f 100.729 1.6617 85.637  115.500 115.500 94.207   4.7247  109.097  4.7247  -0.37  0.78   0.09  0.11   -7.391121      3.323400 
1 1 1 -12 11 11 o 213.876 2.3759 208.273 85.900  85.900  441.018  14.365  475.236  14.365  0.08   1.09   0.24  -0.04  -7.999542      4.751766 
1 1 1 -12 11 12 o 334.094 3.4311 325.835 192.400 192.400 1162.65  32.405  1076.32  32.405  -3.03  -0.67  -1.01 -0.47  12.92047       6.862266 
1 1 1 -12 11 13 o 186.518 2.1259 181.648 97.900  97.900  351.345  11.215  345.141  11.215  -0.03  0.19   0.15  0.04   1.663147       4.251893 
1 1 1 -12 11 14 o 142.960 1.7751 137.966 340.000 340.000 173.572  7.1109  238.000  7.1109  10.09  -3.68  -1.85 1.56   -22.53333      3.550121 
1 1 1 -12 11 15 o 218.159 2.1303 211.764 283.900 283.900 446.029  13.124  507.832  13.124  1.06   -4.31  1.12  0.59   -14.16461      4.260580 
1 1 1 -12 11 16 o 230.825 2.4050 224.891 85.100  85.100  535.750  15.701  531.360  15.701  0.01   0.09   0.13  -0.02  0.9510498      4.809935 
1 1 1 -12 11 17 o 332.679 3.4187 324.270 118.000 118.000 1126.77  32.166  1093.65  32.166  -0.11  0.21   0.03  0.04   4.977814       6.837441 
1 1 1 -12 11 18 o 138.320 1.7709 133.289 152.600 152.600 155.055  6.8245  231.748  6.8245  -10.21 5.28   -1.14 1.61   -27.72297      3.541836 
1 1 1 -12 11 19 f 216.979 1.9313 210.912 291.400 291.400 500.626  11.836  442.832  11.836  1.21   -3.08  0.55  0.51   13.31783       3.862510 
1 1 1 -12 11 20 o 183.880 1.7727 178.663 322.900 322.900 355.783  9.2107  321.517  9.2107  2.00   -1.51  -0.23 0.80   9.317459       3.545388 
1 1 1 -12 11 21 o 156.788 1.8133 152.670 123.200 123.200 224.780  8.0176  268.305  8.0176  -1.13  1.72   0.10  0.23   -13.88004      3.626575 
1 1 1 -12 11 22 o 110.585 1.7575 105.107 134.700 134.700 130.573  5.4883  114.490  5.4883  -1.24  1.25   0.01  0.67   7.271812       3.515039 
1 1 1 -12 11 23 o 138.919 1.7766 133.017 323.500 323.500 179.824  6.9677  206.979  6.9677  0.68   -0.51  -0.03 0.08   -9.773697      3.553206 
1 1 1 -12 11 24 o 178.467 2.0532 174.397 134.000 134.000 333.687  10.356  304.480  10.356  -1.39  1.44   0.03  0.75   8.182755       4.106441 
1 1 1 -12 11 25 o 166.287 1.9080 162.061 206.300 206.300 283.099  8.9721  270.643  8.9721  -0.42  -0.21  -0.11 -0.15  3.745331       3.815965 
1 1 1 -12 11 26 o 56.179  2.9818 50.914  156.400 156.400 26.057   4.6770  37.797   4.6770  -0.81  0.36   -0.09 0.10   -10.44880      5.963679 
1 1 1 -12 11 27 o 204.569 2.2611 199.373 76.000  76.000  404.032  13.076  434.766  13.076  0.13   0.51   0.07  -0.03  -7.511963      4.522235 
1 1 1 -12 11 28 o 28.208  8.6058 11.328  0.0000  0.0000  8.1131   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 11 29 o 142.542 2.4977 138.870 251.700 251.700 202.064  10.070  205.452  10.070  -0.03  -0.10  0.11  -0.08  -1.188568      4.995438 
1 1 1 -12 11 30 o 45.381  6.3098 33.033  0.0000  0.0000  20.808   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 11 31 f 53.039  4.2004 46.129  260.900 260.900 27.680   6.2996  29.159   6.2996  -0.02  -0.11  0.17  -0.06  -1.394684      8.400726 
1 1 1 -12 11 32 o 106.964 2.9777 103.785 185.300 185.300 133.914  8.9244  97.691   8.9244  -2.33  -0.22  -0.36 -0.07  16.93217       5.955428 
1 1 1 -12 11 33 o 106.802 2.7655 103.553 199.700 199.700 95.400   8.2563  135.823  8.2563  -0.19  -0.07  -0.00 -0.00  -18.92402      5.531091 
1 1 1 -12 11 34 o 139.974 2.5466 136.532 240.500 240.500 208.316  10.070  186.029  10.070  -0.46  -0.81  0.10  -0.17  7.961197       5.093137 
1 1 1 -12 11 35 o 108.588 5.1202 105.838 0.0000  0.0000  119.406  11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 11 36 o 80.090  7.2697 74.792  0.0000  0.0000  65.859   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 11 37 o 162.309 5.0133 158.200 0.0000  0.0000  267.493  16.274  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 11 38 o 66.665  9.9150 62.011  0.0000  0.0000  47.390   13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 11 39 o 64.465  11.561 60.752  0.0000  0.0000  46.388   14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 11 40 o 30.311  11.763 24.738  0.0000  0.0000  7.7313   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 11 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 12 1  o 149.276 1.8049 144.544 287.500 287.500 199.916  7.5881  247.306  7.5881  1.43   -4.52  0.78  0.55   -15.87328      3.609706 
1 1 1 -12 12 2  o 158.552 1.9262 152.451 177.500 177.500 283.099  8.5903  221.917  8.5903  -4.99  0.22   -0.75 0.07   19.29410       3.852452 
1 1 1 -12 12 3  o 128.152 1.6208 120.344 188.600 188.600 156.678  5.8701  172.141  5.8701  -0.97  -0.15  -0.26 -0.08  -6.032951      3.241641 
1 1 1 -12 12 4  o 312.258 3.2753 304.491 43.600  43.600  1001.82  28.921  953.050  28.921  0.65   0.62   -0.01 -0.24  7.809906       6.550643 
1 1 1 -12 12 5  o 294.267 2.7639 287.457 149.500 149.500 856.361  23.003  878.457  23.003  -1.22  0.72   -1.04 1.88   -3.754456      5.527821 
1 1 1 -12 12 6  o 74.568  1.4838 70.152  200.300 200.300 47.438   3.1021  64.475   3.1021  -4.80  -1.78  -1.48 -1.26  -11.42415      2.967634 
1 1 1 -12 12 7  o 188.635 3.0012 184.298 306.000 306.000 379.836  15.988  333.973  15.988  1.65   -2.26  0.27  0.83   12.15652       6.002361 
1 1 1 -12 12 8  o 327.203 3.3682 318.828 95.400  95.400  1046.02  31.164  1100.90  31.164  -0.07  0.74   0.15  0.03   -8.386658      6.736367 
1 1 1 -12 12 9  f 133.639 1.6227 124.009 183.400 183.400 197.769  6.1087  160.592  6.1087  -6.00  -0.36  -1.88 -0.22  13.90951       3.245374 
1 1 1 -12 12 10 o 351.665 3.4498 343.317 224.800 224.800 1241.64  34.314  1238.34  34.314  -0.08  -0.08  -0.01 -1.13  0.4682007      6.899572 
1 1 1 -12 12 11 o 51.811  2.1871 47.171  328.500 328.500 18.135   3.0543  37.320   3.0543  7.39   -4.52  -1.30 2.55   -18.51453      4.374177 
1 1 1 -12 12 12 o 38.331  2.6052 10.162  155.800 155.800 16.083   2.8157  13.410   2.8157  -0.06  0.03   -0.00 0.00   3.486183       5.210472 
1 1 1 -12 12 13 o 348.329 3.5798 339.826 93.500  93.500  1224.79  35.268  1209.85  35.268  -0.02  0.37   0.63  0.08   2.144196       7.159516 
1 1 1 -12 12 14 o 245.150 2.7029 238.322 44.900  44.900  644.466  18.708  561.283  18.708  3.66   3.64   -0.01 -1.45  16.96579       5.405774 
1 1 1 -12 12 15 o 162.125 2.0195 156.733 182.400 182.400 256.803  9.2585  269.546  9.2585  -0.77  -0.03  -0.47 -0.04  -3.929779      4.038958 
1 1 1 -12 12 16 o 156.177 2.1199 151.673 34.800  34.800  257.615  9.3539  231.175  9.3539  1.09   0.76   -0.11 -0.29  8.464508       4.239758 
1 1 1 -12 12 17 o 237.931 2.6106 232.120 113.900 113.900 549.686  17.562  585.097  17.562  -0.61  1.38   0.42  0.46   -7.441483      5.221297 
1 1 1 -12 12 18 o 93.692  1.8070 86.595  243.400 243.400 105.232  4.7247  72.063   4.7247  -2.16  -4.30  0.51  -0.69  17.70073       3.613918 
1 1 1 -12 12 19 o 142.668 1.5968 139.241 119.900 119.900 200.059  6.4428  207.361  6.4428  -0.21  0.37   0.15  0.26   -2.559006      3.193606 
1 1 1 -12 12 20 o 170.110 1.7673 165.608 55.200  55.200  274.986  8.4949  304.671  8.4949  1.40   2.02   0.32  -0.85  -8.725067      3.534614 
1 1 1 -12 12 21 o 108.013 1.8149 101.610 209.900 209.900 109.431  5.5360  124.369  5.5360  -0.70  -0.40  -0.08 -0.14  -6.914742      3.629710 
1 1 1 -12 12 22 o 81.015  1.9578 75.296  335.000 335.000 64.952   4.4861  66.480   4.4861  0.11   -0.05  -0.13 0.15   -0.9425278     3.915685 
1 1 1 -12 12 23 o 150.678 1.7276 146.832 263.400 263.400 211.752  7.3495  243.297  7.3495  -0.03  -0.29  0.01  -0.00  -10.46791      3.455261 
1 1 1 -12 12 24 o 165.003 2.1313 161.011 283.800 283.800 253.128  9.9266  292.978  9.9266  0.54   -2.19  0.46  0.24   -12.07544      4.262530 
1 1 1 -12 12 25 o 102.456 2.0266 97.034  217.300 217.300 108.811  5.8701  101.509  5.8701  -0.13  -0.10  -0.01 -0.03  3.563377       4.053101 
1 1 1 -12 12 26 o 182.201 2.4746 177.611 57.600  57.600  348.577  12.742  317.365  12.742  0.70   1.10   0.16  -0.34  8.565140       4.949292 
1 1 1 -12 12 27 o 145.863 1.9785 142.171 85.100  85.100  218.195  8.1608  208.125  8.1608  0.02   0.22   0.06  -0.01  3.451813       3.957001 
1 1 1 -12 12 28 o 51.961  3.7835 36.758  358.700 358.700 30.209   5.5360  24.339   5.5360  0.43   -0.01  -0.14 0.01   5.648514       7.567067 
1 1 1 -12 12 29 o 57.536  4.0218 53.080  121.100 121.100 40.518   6.4428  26.964   6.4428  -0.36  0.60   0.04  0.08   11.77837       8.043641 
1 1 1 -12 12 30 o 128.186 2.3584 124.995 261.400 261.400 173.334  8.5426  156.678  8.5426  -0.14  -0.89  0.29  -0.09  6.496719       4.716874 
1 1 1 -12 12 31 o 96.623  2.7005 90.720  25.700  25.700  84.281   7.3495  103.943  7.3495  1.13   0.55   -0.17 -0.21  -10.17477      5.400948 
1 1 1 -12 12 32 o 32.594  9.1933 10.795  0.0000  0.0000  11.311   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 12 33 o 91.788  3.0373 88.992  89.400  89.400  79.890   7.8745  90.151   7.8745  0.01   0.79   0.34  -0.01  -5.589317      6.074677 
1 1 1 -12 12 34 o 81.179  6.1728 77.838  0.0000  0.0000  67.148   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 12 35 o 65.984  7.0157 59.150  0.0000  0.0000  44.765   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 12 36 o 53.174  10.787 39.970  0.0000  0.0000  31.212   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 12 37 o 51.883  10.756 48.788  0.0000  0.0000  29.923   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 12 38 o 23.358  10.965 7.4786  0.0000  0.0000  -11.1197 13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 12 39 o 65.784  9.4673 60.723  0.0000  0.0000  46.340   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 12 40 o 130.656 6.9400 127.348 0.0000  0.0000  177.677  18.135  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 13 1  o 170.120 1.9763 166.288 258.100 258.100 272.839  9.4971  307.009  9.4971  -0.49  -2.31  0.62  -0.27  -10.04305      3.952651 
1 1 1 -12 13 2  o 96.594  1.3975 87.650  238.900 238.900 92.489   3.8179  94.207   3.8179  -0.02  -0.03  0.01  -0.01  -0.8893280     2.794971 
1 1 1 -12 13 3  o 214.254 2.2922 209.822 166.500 166.500 449.084  13.888  470.273  13.888  -1.77  0.42   -1.64 0.83   -4.944962      4.584312 
1 1 1 -12 13 4  o 182.408 2.1098 178.363 304.400 304.400 343.518  10.881  322.806  10.881  0.81   -1.18  0.30  0.76   5.677444       4.219603 
1 1 1 -12 13 5  o 72.411  1.5820 67.958  306.600 306.600 62.757   3.1975  43.095   3.1975  3.17   -4.27  0.48  1.58   13.57683       3.163914 
1 1 1 -12 13 6  o 146.080 1.8489 141.278 126.300 126.300 206.359  7.6359  220.915  7.6359  -0.47  0.64   0.09  0.29   -4.982162      3.697786 
1 1 1 -12 13 7  o 31.333  2.5133 21.255  9.7000  9.7000  7.0154   2.1476  13.124   2.1476  2.85   0.49   -1.21 -0.43  -9.748056      5.026500 
1 1 1 -12 13 8  o 186.015 2.0046 181.575 107.600 107.600 346.763  10.547  346.000  10.547  -0.01  0.04   0.33  0.23   0.2052307      4.009290 
1 1 1 -12 13 9  o 128.833 1.6246 125.206 161.700 161.700 191.994  5.8701  142.075  5.8701  -9.38  3.09   -2.29 1.69   19.37363       3.249271 
1 1 1 -12 13 10 o 182.495 1.9728 178.271 282.900 282.900 310.970  10.165  356.594  10.165  0.67   -2.93  0.64  0.31   -12.50017      3.945633 
1 1 1 -12 13 11 o 179.173 2.0367 174.493 51.600  51.600  340.225  10.308  303.096  10.308  0.79   1.00   0.04  -0.18  10.36130       4.073313 
1 1 1 -12 13 12 o 287.095 2.9512 279.796 90.000  90.000  849.345  23.957  803.483  23.957  -0.00  0.57   0.09  0.00   7.987427       5.902380 
1 1 1 -12 13 13 o 154.623 1.8877 149.787 3.2000  3.2000  269.784  8.2085  210.702  8.2085  7.68   0.43   -1.92 -0.21  19.10535       3.775424 
1 1 1 -12 13 14 o 244.580 2.5532 238.394 223.100 223.100 615.354  17.658  583.570  17.658  -0.16  -0.15  -0.00 -0.02  6.497711       5.106435 
1 1 1 -12 13 15 o 60.035  1.9533 48.168  341.200 341.200 45.290   3.2452  27.919   3.2452  2.23   -0.76  -0.25 0.20   14.46779       3.906668 
1 1 1 -12 13 16 f 78.142  2.2416 68.430  88.400  88.400  52.640   4.9156  70.298   4.9156  0.06   2.08   0.45  -0.03  -11.29864      4.483161 
1 1 1 -12 13 17 f 92.417  2.2081 84.236  234.000 234.000 98.312   5.7269  73.638   5.7269  -1.62  -2.23  0.17  -0.53  13.34894       4.416245 
1 1 1 -12 13 18 o 196.393 2.3571 191.922 109.000 109.000 364.087  13.076  409.234  13.076  -0.96  2.79   0.72  0.56   -11.49402      4.714162 
1 1 1 -12 13 19 o 180.175 2.0979 175.760 44.700  44.700  319.895  10.690  330.298  10.690  0.30   0.30   -0.00 -0.28  -2.887146      4.195829 
1 1 1 -12 13 20 o 144.686 2.0649 140.978 10.300  10.300  216.047  8.4472  203.305  8.4472  0.20   0.04   -0.02 -0.01  4.403442       4.129713 
1 1 1 -12 13 21 o 55.966  2.6964 50.108  271.000 271.000 27.919   4.2474  35.077   4.2474  0.02   -0.93  0.37  0.01   -6.395477      5.392800 
1 1 1 -12 13 22 o 253.981 2.4266 247.621 106.300 106.300 675.248  17.419  618.265  17.419  -0.85  2.92   1.00  0.64   11.21793       4.853250 
1 1 1 -12 13 23 o 148.553 1.9120 143.646 272.400 272.400 205.166  8.0176  237.380  8.0176  0.12   -2.75  0.90  0.08   -10.84250      3.823999 
1 1 1 -12 13 24 o 135.744 2.1212 132.109 283.000 283.000 166.509  8.1131  203.639  8.1131  0.58   -2.50  0.47  0.23   -13.67621      4.242325 
1 1 1 -12 13 25 o 76.646  2.1367 72.351  27.700  27.700  56.553   4.6292  61.230   4.6292  0.14   0.07   -0.02 -0.03  -3.051025      4.273304 
1 1 1 -12 13 26 o 90.178  2.3805 85.117  125.900 125.900 76.024   6.0610  87.287   6.0610  -0.57  0.78   0.12  0.37   -6.244797      4.761094 
1 1 1 -12 13 27 o 111.263 2.0936 107.716 76.900  76.900  107.045  6.5382  142.409  6.5382  0.81   3.50   0.67  -0.33  -15.89182      4.187128 
1 1 1 -12 13 28 o 131.904 2.3067 128.245 287.800 287.800 186.935  8.5903  162.644  8.5903  0.62   -1.92  0.61  0.44   9.208023       4.613488 
1 1 1 -12 13 29 o 104.182 2.8661 101.121 91.800  91.800  96.450   8.3994  122.699  8.3994  -0.04  1.17   0.16  0.01   -12.59733      5.732264 
1 1 1 -12 13 30 o 77.088  2.9431 72.708  43.600  43.600  47.390   6.2996  73.734   6.2996  0.90   0.86   -0.00 -0.10  -17.08676      5.886102 
1 1 1 -12 13 31 o 120.266 2.5292 117.142 202.000 202.000 115.254  8.4472  179.109  8.4472  -3.22  -1.30  -0.18 -0.17  -26.54744      5.058328 
1 1 1 -12 13 32 o 62.674  4.9114 58.571  0.0000  0.0000  39.754   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 13 33 o 44.130  6.4346 37.456  0.0000  0.0000  19.901   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 13 34 o 41.949  10.667 35.341  0.0000  0.0000  19.519   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 13 35 o 124.195 4.7841 121.051 0.0000  0.0000  156.630  11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 13 36 o 35.399  12.132 30.602  0.0000  0.0000  13.220   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 13 37 o 29.819  12.156 18.638  0.0000  0.0000  5.7269   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 13 38 o 22.976  10.293 15.538  0.0000  0.0000  -2.7203  9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 14 1  o 105.793 1.5647 99.453  186.100 186.100 105.995  4.6770  118.165  4.6770  -1.21  -0.13  -0.47 -0.10  -5.751633      3.129488 
1 1 1 -12 14 2  o 101.892 1.4596 95.510  300.800 300.800 110.768  4.1997  97.214   4.1997  0.71   -1.19  0.22  0.40   6.651016       2.919182 
1 1 1 -12 14 3  o 193.821 2.2036 189.246 288.800 288.800 390.192  12.074  362.417  12.074  0.48   -1.40  0.44  0.34   7.165222       4.407225 
1 1 1 -12 14 4  o 77.803  1.5185 65.632  80.600  80.600  62.328   3.3407  58.844   3.3407  0.03   0.17   0.06  -0.02  2.238892       3.037087 
1 1 1 -12 14 5  o 182.602 2.0524 178.071 260.500 260.500 346.000  10.595  321.899  10.595  -0.18  -1.05  0.31  -0.11  6.599243       4.104710 
1 1 1 -12 14 6  o 50.388  1.8519 37.451  100.400 100.400 28.587   2.6248  22.430   2.6248  -0.38  2.07   1.30  0.49   6.108952       3.703821 
1 1 1 -12 14 7  o 128.668 1.6411 121.359 327.300 327.300 156.535  5.9655  175.100  5.9655  1.05   -0.67  -0.14 0.30   -7.214157      3.282265 
1 1 1 -12 14 8  o 92.441  1.4606 87.696  139.700 139.700 87.669   3.8179  83.374   3.8179  -0.41  0.35   -0.09 0.56   2.323181       2.921124 
1 1 1 -12 14 9  o 184.678 2.2477 180.341 125.700 125.700 345.856  11.740  337.314  11.740  -0.34  0.47   0.27  0.80   2.312851       4.495387 
1 1 1 -12 14 10 o 186.294 2.2009 181.970 74.100  74.100  346.525  11.597  348.577  11.597  0.04   0.13   0.68  -0.42  -0.5507813     4.401799 
1 1 1 -12 14 11 o 36.834  2.6587 17.670  258.600 258.600 13.029   2.7680  14.174   2.7680  -0.04  -0.21  0.28  -0.12  -1.554787      5.317319 
1 1 1 -12 14 12 o 155.014 1.9092 151.060 120.100 120.100 222.203  8.3517  259.619  8.3517  -2.11  3.65   0.73  1.27   -12.06853      3.818374 
1 1 1 -12 14 13 o 60.173  2.4029 39.329  171.200 171.200 26.487   3.9611  47.581   3.9611  -3.27  0.50   -0.48 0.15   -17.52778      4.805818 
1 1 1 -12 14 14 o 172.484 2.1038 167.779 335.200 335.200 333.066  10.213  264.678  10.213  3.79   -1.75  -0.37 0.43   19.82465       4.207657 
1 1 1 -12 14 15 o 163.786 2.1257 159.932 108.300 108.300 251.029  9.8312  286.822  9.8312  -0.83  2.52   0.61  0.45   -10.92674      4.251451 
1 1 1 -12 14 16 o 213.397 2.5941 208.014 324.900 324.900 444.502  15.653  468.412  15.653  0.25   -0.18  -0.01 0.04   -5.602158      5.188236 
1 1 1 -12 14 17 o 177.809 2.2797 173.076 48.100  48.100  300.566  11.454  333.210  11.454  1.05   1.18   0.04  -0.40  -9.179306      4.559469 
1 1 1 -12 14 18 o 193.253 2.3749 188.625 141.600 141.600 376.782  12.981  371.580  12.981  -0.19  0.15   -0.12 0.52   1.345886       4.749766 
1 1 1 -12 14 19 o 126.786 2.1760 122.960 290.700 290.700 146.751  7.7790  175.959  7.7790  0.77   -2.05  0.41  0.36   -11.51825      4.351930 
1 1 1 -12 14 20 o 223.988 2.3909 218.189 108.100 108.100 532.123  15.129  474.234  15.129  -0.84  2.57   0.57  0.42   12.92239       4.781884 
1 1 1 -12 14 21 o 146.433 2.3280 143.023 83.200  83.200  219.674  9.6403  210.177  9.6403  0.08   0.67   0.66  -0.16  3.242828       4.656018 
1 1 1 -12 14 22 o 134.503 2.5221 131.134 94.900  94.900  185.933  9.5925  176.961  9.5925  -0.03  0.33   0.17  0.03   3.335266       5.044125 
1 1 1 -12 14 23 o 70.229  2.4960 63.668  271.100 271.100 57.221   4.9156  42.284   4.9156  0.02   -1.32  0.26  0.01   10.63491       4.992061 
1 1 1 -12 14 24 o 70.600  2.6808 66.817  93.400  93.400  46.913   5.3451  53.260   5.3451  -0.03  0.53   0.24  0.03   -4.495293      5.361659 
1 1 1 -12 14 25 o 148.698 2.0585 145.077 269.300 269.300 239.145  8.6381  204.832  8.6381  -0.05  -4.12  1.85  -0.04  11.53799       4.116954 
1 1 1 -12 14 26 o 145.185 2.1845 141.174 294.300 294.300 236.902  8.9244  187.460  8.9244  1.56   -3.46  0.50  0.56   17.02724       4.369005 
1 1 1 -12 14 27 o 147.401 2.3024 143.699 130.900 130.900 209.031  9.5925  227.405  9.5925  -0.35  0.41   0.02  0.12   -6.232559      4.604787 
1 1 1 -12 14 28 o 38.422  6.0241 14.599  0.0000  0.0000  14.985   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 14 29 o 93.904  2.5527 91.340  264.900 264.900 72.111   6.6814  106.950  6.6814  -0.48  -5.35  1.19  -0.21  -18.55017      5.105453 
1 1 1 -12 14 30 o 149.173 2.4546 145.412 281.600 281.600 221.249  10.356  226.499  10.356  0.03   -0.17  0.12  0.05   -1.759583      4.909247 
1 1 1 -12 14 31 o 163.051 2.6911 159.188 110.600 110.600 274.127  12.408  261.671  12.408  -0.34  0.91   0.73  0.64   3.819656       5.382229 
1 1 1 -12 14 32 o 63.665  5.1349 59.876  0.0000  0.0000  41.186   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 14 33 o 26.565  10.646 19.149  0.0000  0.0000  4.4861   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 14 34 o 51.870  8.1426 47.408  0.0000  0.0000  28.109   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 14 35 o 46.811  10.550 42.202  0.0000  0.0000  24.578   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 14 36 o 67.021  8.9721 63.971  0.0000  0.0000  47.772   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 14 37 o 17.860  8.6493 7.4390  0.0000  0.0000  -14.2695 9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 15 1  o 101.687 1.4948 98.005  231.300 231.300 98.264   4.2952  108.811  4.2952  -0.57  -0.71  0.07  -0.31  -5.186012      2.989667 
1 1 1 -12 15 2  o 39.495  2.0667 29.302  147.500 147.500 20.235   2.2430  11.597   2.2430  -1.30  0.83   -0.11 0.23   10.93562       4.133377 
1 1 1 -12 15 3  o 33.573  2.3721 27.159  349.900 349.900 15.653   2.1476  7.6359   2.1476  1.37   -0.24  -0.18 0.06   11.94069       4.744220 
1 1 1 -12 15 4  o 317.272 3.3183 309.179 205.900 205.900 1075.22  29.732  946.559  29.732  -1.96  -0.95  -0.14 -0.18  20.27661       6.636570 
1 1 1 -12 15 5  o 131.388 1.6201 126.085 213.000 213.000 182.831  6.0132  162.978  6.0132  -0.64  -0.42  -0.05 -0.10  7.555176       3.240226 
1 1 1 -12 15 6  o 109.412 2.6217 104.210 215.400 215.400 121.076  8.1131  118.833  8.1131  -0.05  -0.04  -0.02 -0.06  1.025032       5.243495 
1 1 1 -12 15 7  o 107.689 1.6984 102.894 351.700 351.700 95.496   5.1065  138.639  5.1065  7.84   -1.14  -1.68 0.50   -20.03117      3.396876 
1 1 1 -12 15 8  o 118.916 1.6601 114.537 187.700 187.700 141.120  5.5837  141.931  5.5837  -0.04  -0.01  -0.13 -0.04  -0.3411255     3.320231 
1 1 1 -12 15 9  o 149.523 1.8415 144.694 180.100 180.100 236.330  7.7790  211.609  7.7790  -1.62  -0.00  -0.45 -0.00  8.266647       3.682984 
1 1 1 -12 15 10 o 219.893 2.3944 214.120 343.300 343.300 493.944  14.890  474.950  14.890  0.95   -0.29  -0.63 0.41   4.318939       4.788812 
1 1 1 -12 15 11 o 76.855  1.9483 72.129  151.300 151.300 46.340   4.1520  73.495   4.1520  -4.93  2.70   -0.66 1.03   -17.66633      3.896663 
1 1 1 -12 15 12 o 168.916 2.0111 163.673 326.200 326.200 305.052  9.5925  266.969  9.5925  1.56   -1.05  -0.13 0.32   11.27301       4.022287 
1 1 1 -12 15 13 o 183.790 2.1413 178.380 165.200 165.200 320.897  11.120  356.117  11.120  -2.47  0.65   -0.92 0.52   -9.581696      4.282522 
1 1 1 -12 15 14 o 136.425 1.9541 131.453 334.300 334.300 186.267  7.5404  186.458  7.5404  0.01   -0.01  -0.28 0.36   -0.6996155E-01 3.908292 
1 1 1 -12 15 15 o 96.310  2.1725 92.546  305.700 305.700 91.964   5.9178  93.873   5.9178  0.08   -0.11  0.08  0.25   -0.9910507     4.344985 
1 1 1 -12 15 16 o 51.808  3.4859 47.128  324.500 324.500 22.812   5.0588  31.450   5.0588  1.21   -0.87  -0.23 0.68   -8.336567      6.971894 
1 1 1 -12 15 17 o 197.773 2.5564 192.862 149.700 149.700 422.310  14.269  363.085  14.269  -3.00  1.75   -0.44 0.79   14.97311       5.112815 
1 1 1 -12 15 18 f 56.926  3.5976 51.421  298.700 298.700 23.242   5.5837  43.477   5.5837  0.24   -0.43  0.01  0.02   -17.77320      7.195214 
1 1 1 -12 15 19 o 203.755 2.5593 198.589 170.800 170.800 425.412  14.747  407.468  14.747  -0.15  0.02   -0.02 0.01   4.403381       5.118567 
1 1 1 -12 15 20 o 111.928 2.5961 107.597 131.200 131.200 118.594  8.2085  133.007  8.2085  -0.52  0.59   0.03  0.25   -6.438393      5.192210 
1 1 1 -12 15 21 o 77.786  3.4633 70.874  325.600 325.600 67.434   7.5881  54.692   7.5881  0.71   -0.49  -0.09 0.23   8.190628       6.926672 
1 1 1 -12 15 22 o 107.333 2.5786 103.999 103.200 103.200 113.058  7.8267  118.260  7.8267  -0.07  0.29   0.23  0.11   -2.423264      5.157218 
1 1 1 -12 15 23 o 129.157 2.9625 125.383 137.800 137.800 152.288  10.786  183.976  10.786  -1.04  0.94   -0.02 0.25   -12.26753      5.924912 
1 1 1 -12 15 24 f 208.777 2.9583 203.480 299.900 299.900 446.745  17.467  430.567  17.467  0.14   -0.24  0.05  0.08   3.874573       5.916656 
1 1 1 -12 15 25 o 119.923 2.4346 116.885 111.100 111.100 141.168  8.2563  147.849  8.2563  -0.02  0.06   0.01  0.01   -2.785690      4.869154 
1 1 1 -12 15 26 f 87.563  2.2576 85.339  26.100  26.100  81.656   5.5837  72.493   5.5837  0.61   0.30   -0.13 -0.17  5.232277       4.515140 
1 1 1 -12 15 27 o 60.339  3.0760 56.522  310.100 310.100 36.700   5.2496  36.748   5.2496  0.00   -0.00  0.05  0.29   -0.3955078E-01 6.152058 
1 1 1 -12 15 28 o 80.682  2.4793 76.920  276.100 276.100 58.414   5.6314  72.970   5.6314  0.17   -1.57  0.42  0.09   -9.020546      4.958689 
1 1 1 -12 15 29 o 65.133  4.5428 62.472  0.0000  0.0000  42.904   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 15 30 o 66.837  4.9269 63.283  0.0000  0.0000  45.338   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 15 31 o 94.690  2.7633 92.286  274.800 274.800 93.873   7.3972  87.335   7.3972  0.01   -0.11  0.02  0.00   3.452423       5.526699 
1 1 1 -12 15 32 f 49.691  7.6834 45.753  0.0000  0.0000  25.676   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 15 33 o 108.275 5.2451 105.497 0.0000  0.0000  119.692  11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 15 34 o 50.764  9.5636 45.648  0.0000  0.0000  28.348   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 15 35 o 26.473  11.091 19.187  0.0000  0.0000  3.0066   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 16 1  o 215.105 2.3311 209.702 191.100 191.100 482.586  14.174  444.788  14.174  -0.56  -0.11  -0.05 -0.02  8.785797       4.662290 
1 1 1 -12 16 2  o 98.890  1.5536 93.451  255.200 255.200 115.826  4.2952  81.417   4.2952  -1.45  -5.51  1.00  -0.57  17.39762       3.107130 
1 1 1 -12 16 3  o 48.916  2.0241 40.817  231.900 231.900 33.121   2.6725  16.274   2.6725  -3.79  -4.83  0.38  -1.53  17.21990       4.048109 
1 1 1 -12 16 4  o 178.516 2.1679 173.999 219.700 219.700 340.273  10.929  298.705  10.929  -0.75  -0.63  -0.02 -0.10  11.64258       4.335855 
1 1 1 -12 16 5  o 97.224  1.5987 91.489  59.800  59.800  89.101   4.3906  100.268  4.3906  0.64   1.10   0.31  -0.55  -5.743164      3.197468 
1 1 1 -12 16 6  f 227.507 4.2791 221.615 78.100  78.100  556.033  27.489  486.595  27.489  0.32   1.53   0.28  -0.12  15.26076       8.558225 
1 1 1 -12 16 7  o 52.233  2.1022 12.088  191.000 191.000 25.819   3.1021  28.873   3.1021  -0.23  -0.04  -0.09 -0.04  -2.923775      4.204385 
1 1 1 -12 16 8  o 37.119  2.6789 27.497  34.900  34.900  16.799   2.7680  11.120   2.7680  0.55   0.38   -0.05 -0.13  7.649883       5.357727 
1 1 1 -12 16 9  o 177.118 2.1632 172.503 213.600 213.600 305.100  10.833  323.522  10.833  -0.78  -0.52  -0.19 -0.45  -5.200333      4.326384 
1 1 1 -12 16 10 o 170.856 1.9951 166.297 99.200  99.200  287.442  9.6403  297.273  9.6403  -0.08  0.51   0.44  0.15   -2.877045      3.990165 
1 1 1 -12 16 11 o 261.182 2.7201 254.421 236.000 236.000 672.576  20.092  695.578  20.092  -0.37  -0.55  0.15  -0.37  -4.403656      5.440116 
1 1 1 -12 16 12 o 124.334 1.8054 120.754 49.400  49.400  150.570  6.3473  159.064  6.3473  0.23   0.26   0.02  -0.14  -3.416138      3.610821 
1 1 1 -12 16 13 f 90.500  1.9222 85.644  103.100 103.100 96.450   4.8679  68.770   4.8679  -0.48  2.04   0.24  0.12   15.29274       3.844399 
1 1 1 -12 16 14 f 80.343  2.0951 76.587  316.000 316.000 55.789   4.7247  74.211   4.7247  1.52   -1.47  -0.02 0.50   -11.46425      4.190127 
1 1 1 -12 16 15 f 79.782  2.3905 64.972  23.500  23.500  62.089   5.3928  65.573   5.3928  0.28   0.12   -0.21 -0.23  -2.183365      4.781010 
1 1 1 -12 16 16 o 88.520  2.7129 82.524  329.200 329.200 66.766   6.7291  91.487   6.7291  1.10   -0.65  -0.07 0.13   -13.96362      5.425744 
1 1 1 -12 16 17 o 105.757 2.5722 100.957 68.200  68.200  105.566  7.6836  119.119  7.6836  0.43   1.07   0.39  -0.37  -6.407906      5.144421 
1 1 1 -12 16 18 o 179.017 2.4606 174.536 131.700 131.700 313.261  12.456  329.964  12.456  -0.36  0.40   0.02  0.22   -4.665314      4.921286 
1 1 1 -12 16 19 f 174.868 2.4623 170.468 146.600 146.600 293.455  12.170  320.658  12.170  -0.68  0.45   -0.07 0.17   -7.778061      4.924631 
1 1 1 -12 16 20 o 100.137 2.6964 96.347  346.300 346.300 120.074  7.5404  83.135   7.5404  3.12   -0.76  -0.47 0.25   18.44391       5.392836 
1 1 1 -12 16 21 o 100.151 2.8842 96.437  213.500 213.500 95.448   8.1608  106.520  8.1608  -0.52  -0.34  -0.09 -0.22  -5.527641      5.768449 
1 1 1 -12 16 22 o 107.239 3.0975 104.464 221.600 221.600 103.752  9.3539  128.664  9.3539  -0.70  -0.62  -0.02 -0.13  -11.61520      6.194960 
1 1 1 -12 16 23 f 77.880  3.4477 74.469  341.400 341.400 58.414   7.5881  64.189   7.5881  0.13   -0.04  -0.02 0.02   -3.707382      6.895461 
1 1 1 -12 16 24 o 121.871 2.9491 118.663 138.200 138.200 150.904  10.165  148.470  10.165  -0.09  0.08   -0.03 0.25   0.9985657      5.898103 
1 1 1 -12 16 25 o 50.814  5.0716 46.585  0.0000  0.0000  26.153   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 16 26 o 137.559 3.0968 134.020 158.600 158.600 215.379  11.979  168.180  11.979  -1.69  0.66   -0.14 0.13   17.15593       6.193581 
1 1 1 -12 16 27 o 51.775  4.3323 47.844  0.0000  0.0000  27.107   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 16 28 o 15.937  7.0025 3.0166  0.0000  0.0000  -0.9068  4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 16 29 o 63.856  4.6337 58.868  0.0000  0.0000  41.377   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 16 30 o 61.545  5.3118 58.250  0.0000  0.0000  38.609   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 16 31 o 35.513  9.5386 29.058  0.0000  0.0000  13.983   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 16 32 o 38.830  12.137 34.947  0.0000  0.0000  17.085   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 16 33 o 50.754  11.118 45.198  0.0000  0.0000  29.350   10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 17 1  o 150.319 1.9592 146.068 246.700 246.700 247.449  8.3040  206.120  8.3040  -1.33  -3.08  0.58  -0.61  13.74710       3.918499 
1 1 1 -12 17 2  f 156.950 2.0111 153.280 207.300 207.300 254.703  8.9244  238.907  8.9244  -0.91  -0.47  -0.34 -0.48  5.032410       4.022270 
1 1 1 -12 17 3  o 168.200 2.0680 163.840 139.400 139.400 271.025  9.8312  296.080  9.8312  -0.55  0.47   -0.02 0.14   -7.448013      4.136022 
1 1 1 -12 17 4  o 114.440 1.7989 111.566 344.000 344.000 129.714  5.8223  132.577  5.8223  0.07   -0.02  -0.04 0.03   -1.251068      3.597706 
1 1 1 -12 17 5  o 83.281  1.6838 79.726  51.100  51.100  83.183   3.9134  56.935   3.9134  2.02   2.50   0.11  -0.53  15.75891       3.367695 
1 1 1 -12 17 6  o 132.158 1.7894 126.919 220.100 220.100 165.555  6.6814  184.501  6.6814  -0.83  -0.70  -0.05 -0.31  -7.168106      3.578787 
1 1 1 -12 17 7  o 251.083 2.7987 244.652 288.400 288.400 598.746  19.853  667.421  19.853  0.79   -2.37  0.48  0.36   -13.67574      5.597331 
1 1 1 -12 17 8  o 64.404  2.1422 61.024  18.700  18.700  52.162   3.8179  32.166   3.8179  2.07   0.70   -0.23 -0.18  15.52426       4.284383 
1 1 1 -12 17 9  o 70.268  2.1376 65.605  326.000 326.000 48.297   4.2474  50.683   4.2474  0.21   -0.14  -0.13 0.31   -1.697937      4.275160 
1 1 1 -12 17 10 o 210.430 2.4980 205.110 136.600 136.600 414.579  14.842  474.807  14.842  -0.82  0.77   -0.01 0.10   -14.31064      4.996066 
1 1 1 -12 17 11 o 209.949 2.5387 204.638 106.000 106.000 404.796  15.033  481.393  15.033  -0.39  1.35   0.08  0.05   -18.24182      5.077487 
1 1 1 -12 17 12 o 63.516  2.3910 59.465  223.300 223.300 41.043   4.2952  39.897   4.2952  -0.07  -0.06  -0.01 -0.17  0.9016418      4.782044 
1 1 1 -12 17 13 o 117.726 2.1367 114.061 298.000 298.000 144.174  7.1109  133.818  7.1109  0.28   -0.52  0.15  0.22   4.398407       4.273304 
1 1 1 -12 17 14 o 149.911 2.1550 146.139 358.400 358.400 207.552  9.1153  243.870  9.1153  2.01   -0.05  -0.41 0.02   -12.11319      4.310083 
1 1 1 -12 17 15 o 86.669  2.2281 83.617  244.100 244.100 83.231   5.4405  67.864   5.4405  -0.24  -0.49  0.04  -0.05  8.865387       4.456217 
1 1 1 -12 17 16 o 68.853  3.1504 65.394  104.100 104.100 52.974   6.1087  42.761   6.1087  -0.07  0.29   0.03  0.01   7.416504       6.300871 
1 1 1 -12 17 17 o 40.487  6.0116 34.783  0.0000  0.0000  16.608   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 17 18 o 23.944  8.1946 11.517  0.0000  0.0000  5.4405   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 17 19 o 53.805  5.0115 49.763  0.0000  0.0000  29.255   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 17 20 o 70.326  3.2234 66.299  0.0000  0.0000  49.681   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 17 21 o 68.078  3.4559 65.146  73.000  73.000  51.208   6.6336  42.713   6.6336  0.09   0.29   0.04  -0.03  6.239052       6.911886 
1 1 1 -12 17 22 o 77.453  3.5738 73.327  0.0000  0.0000  60.371   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 17 23 o 84.907  3.1207 80.994  343.300 343.300 71.061   7.4927  74.593   7.4927  0.15   -0.04  -0.08 0.05   -2.079674      6.241306 
1 1 1 -12 17 24 o 20.237  7.8078 11.320  0.0000  0.0000  2.9112   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 17 25 o 40.803  6.1405 37.170  0.0000  0.0000  17.038   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 17 26 o 60.812  8.3972 57.492  0.0000  0.0000  38.752   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 17 27 o 63.869  8.0325 58.585  0.0000  0.0000  42.570   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 17 28 o 63.555  6.7582 61.285  0.0000  0.0000  41.759   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 17 29 o 38.161  12.706 31.318  0.0000  0.0000  16.274   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 17 30 o 38.876  8.9558 26.608  0.0000  0.0000  16.656   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 18 1  o 159.021 2.1573 155.072 149.400 149.400 269.975  9.6880  237.618  9.6880  -1.30  0.77   -0.16 0.29   10.17380       4.314509 
1 1 1 -12 18 2  o 85.164  1.9069 80.857  242.700 242.700 78.840   4.5815  66.766   4.5815  -0.28  -0.55  0.06  -0.09  7.088791       3.813877 
1 1 1 -12 18 3  o 96.356  1.7861 92.497  323.100 323.100 92.632   4.8679  93.396   4.8679  0.05   -0.04  -0.10 0.33   -0.3962326     3.572283 
1 1 1 -12 18 4  o 184.121 2.1195 179.243 67.400  67.400  359.362  11.024  320.944  11.024  0.70   1.67   0.31  -0.32  10.43275       4.238903 
1 1 1 -12 18 5  o 148.346 2.0364 144.616 88.200  88.200  225.830  8.5426  215.426  8.5426  0.01   0.26   0.08  -0.01  3.506622       4.072792 
1 1 1 -12 18 6  o 45.672  3.0189 40.474  64.500  64.500  24.292   3.8657  17.897   3.8657  0.61   1.29   0.51  -0.63  7.000984       6.037884 
1 1 1 -12 18 7  o 144.462 2.0259 140.797 345.900 345.900 226.928  8.2563  192.233  8.2563  0.94   -0.23  -0.08 0.04   12.00848       4.051733 
1 1 1 -12 18 8  o 136.449 1.9665 132.978 121.000 121.000 182.401  7.5881  190.944  7.5881  -0.08  0.14   0.02  0.03   -3.130310      3.933097 
1 1 1 -12 18 9  o 179.846 2.4487 175.284 114.400 114.400 322.615  12.456  326.910  12.456  -0.06  0.13   0.15  0.17   -1.194138      4.897439 
1 1 1 -12 18 10 o 106.896 2.2879 104.193 250.400 250.400 137.398  6.8245  94.016   6.8245  -1.88  -5.27  0.92  -0.75  20.29127       4.575871 
1 1 1 -12 18 11 o 138.179 2.1248 134.673 99.700  99.700  189.942  8.3040  193.187  8.3040  -0.01  0.06   0.03  0.01   -1.174286      4.249524 
1 1 1 -12 18 12 o 171.543 2.5372 167.133 35.800  35.800  267.255  12.265  325.574  12.265  1.82   1.31   -0.09 -0.28  -16.99829      5.074369 
1 1 1 -12 18 13 o 103.429 2.4337 100.718 274.000 274.000 101.414  7.1109  113.727  7.1109  0.03   -0.38  0.07  0.01   -5.952293      4.867488 
1 1 1 -12 18 14 o 53.267  2.9544 48.323  283.800 283.800 26.153   4.4383  31.116   4.4383  0.16   -0.64  0.33  0.17   -4.658890      5.908720 
1 1 1 -12 18 15 o 24.000  6.5010 15.206  0.0000  0.0000  6.0610   3.1975  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 18 16 o 71.575  3.3702 65.000  65.900  65.900  58.844   6.7768  45.099   6.7768  0.41   0.91   0.14  -0.15  9.601494       6.740354 
1 1 1 -12 18 17 o 28.334  8.3611 15.901  0.0000  0.0000  8.4472   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 18 18 o 44.553  3.8562 38.773  0.0000  0.0000  19.996   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 18 19 o 121.556 2.7073 118.480 119.000 119.000 152.192  9.3062  145.558  9.3062  -0.04  0.07   0.01  0.01   2.728638       5.414549 
1 1 1 -12 18 20 o 72.869  4.8792 69.544  0.0000  0.0000  53.833   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 18 21 o 70.369  5.7986 66.499  0.0000  0.0000  50.540   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 18 22 o 34.760  10.659 26.805  0.0000  0.0000  13.124   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 18 23 f 31.705  9.7047 25.711  0.0000  0.0000  10.833   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 18 24 o 46.884  9.1832 37.463  0.0000  0.0000  23.910   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 18 25 f 32.221  11.376 23.254  0.0000  0.0000  10.547   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 18 26 o 110.993 5.1597 108.184 0.0000  0.0000  125.801  11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 18 27 o 27.597  11.475 21.365  0.0000  0.0000  3.7225   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 18 28 o 83.839  7.7416 78.638  0.0000  0.0000  73.925   12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 19 1  f 57.860  2.6560 49.092  170.600 170.600 46.340   4.1520  23.003   4.1520  -2.37  0.39   -0.23 0.08   20.16691       5.311978 
1 1 1 -12 19 2  o 56.658  2.2046 52.952  299.200 299.200 31.212   3.5316  33.264   3.5316  0.13   -0.23  0.17  0.27   -1.810997      4.409229 
1 1 1 -12 19 3  o 86.858  2.2323 83.886  25.000  25.000  96.737   5.3451  57.317   5.3451  4.05   1.88   -0.38 -0.45  22.69230       4.464577 
1 1 1 -12 19 4  o 31.159  3.5833 23.161  40.800  40.800  11.597   3.0543  8.4472   3.0543  0.25   0.22   -0.01 -0.09  5.503431       7.166516 
1 1 1 -12 19 5  o 106.035 1.9281 103.435 12.100  12.100  119.740  5.7746  106.043  5.7746  1.57   0.34   -0.79 -0.35  6.458618       3.856226 
1 1 1 -12 19 6  o 15.230  5.4387 10.447  0.0000  0.0000  2.0044   2.0999  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 19 7  o 69.162  2.3248 65.649  30.500  30.500  43.811   4.5338  52.496   4.5338  0.44   0.26   -0.04 -0.08  -6.279343      4.649692 
1 1 1 -12 19 8  o 117.315 2.0818 114.103 258.700 258.700 154.721  6.8723  122.508  6.8723  -0.58  -2.89  0.52  -0.22  13.72960       4.163548 
1 1 1 -12 19 9  o 57.652  2.9049 54.122  14.700  14.700  23.098   4.5338  45.767   4.5338  3.56   0.93   -0.50 -0.28  -19.66013      5.809884 
1 1 1 -12 19 10 o 101.213 2.0184 98.586  46.900  46.900  98.741   5.7746  106.997  5.7746  0.37   0.39   0.01  -0.21  -4.078674      4.036811 
1 1 1 -12 19 11 o 37.982  3.3925 33.446  0.0000  0.0000  14.508   2.5771  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 19 12 o 92.490  2.2533 89.635  298.500 298.500 77.170   5.8701  95.257   5.8701  0.50   -0.92  0.08  0.13   -9.778023      4.506639 
1 1 1 -12 19 13 o 90.763  2.4897 87.833  208.400 208.400 72.063   6.3473  94.446   6.3473  -1.37  -0.74  -0.12 -0.19  -12.33028      4.979375 
1 1 1 -12 19 14 o 68.575  4.1061 64.270  0.0000  0.0000  47.438   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 19 15 o 80.667  4.8513 77.552  0.0000  0.0000  65.955   7.8267  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 19 16 o 115.899 4.3442 112.964 0.0000  0.0000  135.870  10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 19 17 o 31.536  10.887 14.200  0.0000  0.0000  10.022   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 19 18 o 31.088  11.065 21.015  0.0000  0.0000  9.4494   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 19 19 o 91.085  5.9730 87.562  0.0000  0.0000  84.997   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 19 20 o 49.536  9.9845 44.958  0.0000  0.0000  26.964   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 19 21 o 82.184  5.4005 79.308  0.0000  0.0000  68.961   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 19 22 f 44.756  10.240 40.564  0.0000  0.0000  22.430   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 19 23 o 86.488  5.2145 83.323  0.0000  0.0000  76.406   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 19 24 o 60.919  6.3456 57.555  0.0000  0.0000  38.322   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 19 25 o 67.071  7.7914 ?       ?       ?       47.390   10.452  ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -12 20 1  o 127.549 2.5470 124.131 73.100  73.100  212.181  8.9244  121.553  8.9244  2.28   7.49   0.58  -0.39  35.52680       5.094074 
1 1 1 -12 20 2  o 108.352 1.9832 104.728 334.000 334.000 128.187  6.0610  108.000  6.0610  1.49   -0.73  -0.23 0.30   9.315628       3.966388 
1 1 1 -12 20 3  o 74.940  2.4330 71.784  221.700 221.700 54.405   5.1542  58.653   5.1542  -0.17  -0.15  -0.01 -0.09  -2.833885      4.865912 
1 1 1 -12 20 4  f 71.559  2.3153 69.613  335.500 335.500 64.809   4.5815  39.706   4.5815  1.70   -0.78  -0.10 0.11   17.53997       4.630621 
1 1 1 -12 20 5  o 123.230 2.3293 120.043 239.100 239.100 159.303  8.1131  146.370  8.1131  -0.34  -0.56  0.10  -0.18  5.247589       4.658546 
1 1 1 -12 20 6  o 52.501  3.2270 47.673  0.0000  0.0000  27.728   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 20 7  o 166.222 3.6463 162.013 0.0000  0.0000  278.470  12.122  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 20 8  o 119.672 3.4894 116.641 0.0000  0.0000  144.270  8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 20 9  o 65.240  4.9011 61.516  0.0000  0.0000  43.190   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 20 10 o 47.586  6.2681 40.119  0.0000  0.0000  23.194   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 20 11 o 70.295  3.6322 66.218  0.0000  0.0000  49.824   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 20 12 o 119.890 3.5627 116.853 0.0000  0.0000  144.938  8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 20 13 o 59.089  4.7652 54.639  0.0000  0.0000  35.459   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 20 14 f 79.006  4.9834 75.386  0.0000  0.0000  63.473   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 20 15 o 48.189  6.8335 40.262  0.0000  0.0000  23.957   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 20 16 o 28.297  10.286 17.053  0.0000  0.0000  7.4927   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 20 17 o 30.617  10.799 23.899  0.0000  0.0000  9.4494   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 20 18 o 55.296  8.3285 51.848  0.0000  0.0000  32.261   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 20 19 o 24.502  10.694 16.019  0.0000  0.0000  -0.2386  9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 20 20 o 53.814  10.300 45.849  0.0000  0.0000  32.261   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 20 21 o 79.888  7.8258 76.826  0.0000  0.0000  67.243   12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 21 1  o 58.323  6.7917 53.772  0.0000  0.0000  35.077   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 21 2  o 30.462  10.019 25.965  0.0000  0.0000  9.6880   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 21 3  o 80.981  6.2174 78.007  0.0000  0.0000  67.291   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 21 4  o 33.017  9.3390 15.943  0.0000  0.0000  11.883   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 21 5  o 72.133  5.7891 69.198  0.0000  0.0000  53.212   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 21 6  o 91.186  5.0767 88.587  0.0000  0.0000  84.615   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 21 7  o 111.812 6.3383 108.980 0.0000  0.0000  128.521  14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 21 8  o 80.119  8.1904 76.456  0.0000  0.0000  67.291   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 21 9  o 74.957  6.7807 70.593  0.0000  0.0000  58.128   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 21 10 o 55.683  6.4709 51.367  0.0000  0.0000  32.023   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 21 11 o 27.554  10.141 1.9221  0.0000  0.0000  7.0154   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 21 12 f 53.112  7.8623 47.642  0.0000  0.0000  29.589   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 21 13 o 33.878  10.370 29.454  0.0000  0.0000  12.647   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 21 14 o 115.042 5.3099 111.598 0.0000  0.0000  135.346  12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 21 15 o 41.575  12.680 31.616  0.0000  0.0000  20.092   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 22 1  o 50.321  10.360 45.213  0.0000  0.0000  28.348   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 22 2  o 52.477  10.138 43.622  0.0000  0.0000  30.639   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 22 3  o 77.270  8.2762 72.660  0.0000  0.0000  63.091   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 22 4  o 28.278  11.602 18.823  0.0000  0.0000  4.7724   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 22 5  o 78.212  7.3833 73.676  0.0000  0.0000  63.998   11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -12 22 6  f 69.748  10.092 65.718  0.0000  0.0000  52.926   14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 0  1  o 199.867 4.1468 196.962 0.0000  0.0000  400.119  16.560  400.119  16.560  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  2  o 226.875 4.0311 226.733 0.0000  0.0000  515.372  18.278  515.372  18.278  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  3  o 99.362  2.2118 98.925  0.0000  0.0000  98.884   4.3906  98.884   4.3906  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  4  o 686.630 9.9613 686.630 0.0000  0.0000  4725.97  136.730 4725.97  136.730 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  5  o 65.453  1.8993 60.619  0.0000  0.0000  42.952   2.4817  42.952   2.4817  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  6  f 73.173  1.7960 38.858  0.0000  0.0000  53.642   2.6248  53.642   2.6248  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  7  o 456.804 6.7262 456.804 0.0000  0.0000  2089.46  61.421  2089.46  61.421  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  8  o 32.398  2.8403 0.8831  0.0000  0.0000  10.738   1.8135  10.738   1.8135  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  9  f 162.694 3.7150 154.385 0.0000  0.0000  265.155  12.074  265.155  12.074  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  10 o 43.180  2.6173 17.449  0.0000  0.0000  18.851   2.2430  18.851   2.2430  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  11 o 199.299 3.5345 199.294 0.0000  0.0000  397.637  14.079  397.637  14.079  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  12 f 802.287 12.701 802.287 0.0000  0.0000  6454.63  203.686 6454.63  203.686 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  13 o 263.530 5.0567 263.530 0.0000  0.0000  695.483  26.630  695.483  26.630  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  14 o 80.823  2.8420 32.492  0.0000  0.0000  65.573   4.5815  65.573   4.5815  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  15 o 95.631  3.8562 22.514  0.0000  0.0000  91.917   7.3495  91.917   7.3495  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  16 o 709.939 10.273 709.939 0.0000  0.0000  5050.54  145.797 5050.54  145.797 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  17 o 90.154  4.0942 67.168  0.0000  0.0000  81.799   7.3495  81.799   7.3495  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  18 o 281.669 5.1376 281.669 0.0000  0.0000  794.510  28.921  794.510  28.921  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  19 o 415.196 6.8491 415.196 0.0000  0.0000  1726.80  56.839  1726.80  56.839  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  20 o 177.391 3.6623 174.652 0.0000  0.0000  315.170  12.981  315.170  12.981  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  21 o 168.838 3.9479 154.794 0.0000  0.0000  285.629  13.315  285.629  13.315  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  22 o 116.166 3.4577 88.781  0.0000  0.0000  135.346  8.0176  135.346  8.0176  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  23 o 613.926 10.050 613.926 0.0000  0.0000  3782.85  123.319 3782.85  123.319 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  24 o 84.537  3.7417 46.498  0.0000  0.0000  71.920   6.2996  71.920   6.2996  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  25 o 306.709 5.5590 306.709 0.0000  0.0000  942.742  34.075  942.742  34.075  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  26 o 214.725 4.2600 214.725 0.0000  0.0000  461.969  18.278  461.969  18.278  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  27 o 47.203  5.5916 3.6947  0.0000  0.0000  23.242   5.1542  23.242   5.1542  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  28 o 146.657 3.7313 146.657 0.0000  0.0000  215.665  10.929  215.665  10.929  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  29 o 47.483  6.5679 4.7661  0.0000  0.0000  23.242   6.1087  23.242   6.1087  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  30 o 86.685  5.5522 86.280  0.0000  0.0000  76.215   9.5448  76.215   9.5448  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  31 o 24.331  12.389 5.1354  0.0000  0.0000  8.8290   7.4927  8.8290   7.4927  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  32 o 137.957 4.2988 137.729 0.0000  0.0000  191.135  11.836  191.135  11.836  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  33 o 120.115 4.9650 120.115 0.0000  0.0000  145.272  11.883  145.272  11.883  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  34 o 42.882  12.511 32.095  0.0000  0.0000  22.669   9.3062  22.669   9.3062  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  35 o 204.954 5.0714 204.954 0.0000  0.0000  421.690  20.760  421.690  20.760  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  36 o 27.638  15.943 16.552  0.0000  0.0000  10.213   13.935  10.213   13.935  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  37 o 115.273 6.9032 115.270 0.0000  0.0000  134.916  15.797  134.916  15.797  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  38 o 191.487 5.5181 191.487 0.0000  0.0000  368.859  21.094  368.859  21.094  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  39 o 91.483  7.6682 90.826  0.0000  0.0000  86.094   13.840  86.094   13.840  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  40 o 200.567 5.4220 200.567 0.0000  0.0000  405.034  21.714  405.034  21.714  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  41 o 58.916  15.782 58.789  0.0000  0.0000  42.570   16.035  42.570   16.035  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -11 0  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 0  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 0  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 1  1  o 314.856 3.5426 307.477 274.600 274.600 977.055  31.546  1007.65  31.546  0.12   -1.47  2.21  0.35   -4.857941      7.085181 
1 1 1 -11 1  2  o 407.214 3.5521 399.003 310.600 310.600 1613.36  40.900  1706.90  40.900  2.03   -2.37  0.28  1.78   -11.48526      7.104121 
1 1 1 -11 1  3  o 334.022 2.6991 322.818 299.000 299.000 1072.12  25.485  1161.36  25.485  1.26   -2.29  0.39  0.62   -13.35901      5.398201 
1 1 1 -11 1  4  o 217.934 1.8235 211.348 197.400 197.400 512.223  11.215  439.300  11.215  -4.21  -1.32  -0.86 -0.60  16.73038       3.646913 
1 1 1 -11 1  5  o 455.842 3.4167 444.726 96.800  96.800  2052.66  44.049  2106.54  44.049  -0.12  1.03   0.70  0.17   -5.910004      6.833406 
1 1 1 -11 1  6  o 512.252 3.7813 497.269 130.400 130.400 2412.64  54.644  2849.08  54.644  -8.58  10.10  0.41  2.48   -42.59979      7.562603 
1 1 1 -11 1  7  o 564.424 4.1106 549.918 290.500 290.500 3333.38  65.573  3047.52  65.573  2.39   -6.42  1.58  1.37   25.32379       8.221134 
1 1 1 -11 1  8  o 159.266 1.5993 153.850 321.700 321.700 287.919  7.1586  221.631  7.1586  8.72   -6.90  -0.93 3.95   20.81064       3.198690 
1 1 1 -11 1  9  o 483.199 3.5304 471.571 266.800 266.800 2348.22  48.249  2324.35  48.249  -0.02  -0.40  0.62  -0.07  2.469147       7.060770 
1 1 1 -11 1  10 o 557.643 4.3332 543.861 159.500 159.500 3155.71  68.341  3069.56  68.341  -1.14  0.43   -0.57 0.50   7.723816       8.666436 
1 1 1 -11 1  11 o 400.862 3.2962 390.777 126.000 126.000 1637.75  37.368  1578.04  37.368  -0.56  0.77   0.11  0.35   7.446808       6.592440 
1 1 1 -11 1  12 o 260.395 2.2683 256.194 321.700 321.700 618.886  16.656  740.296  16.656  12.22  -9.64  -1.75 7.29   -23.31268      4.536505 
1 1 1 -11 1  13 o 727.850 5.8724 709.884 62.700  62.700  5383.08  120.885 5232.18  120.885 0.59   1.15   0.42  -0.59  10.36633       11.74489 
1 1 1 -11 1  14 o 716.085 5.3676 698.270 282.700 282.700 5133.96  108.715 5137.88  108.715 0.01   -0.04  0.71  0.34   -0.2733154     10.73524 
1 1 1 -11 1  15 o 259.371 2.0167 253.035 201.900 201.900 671.048  14.794  674.723  14.794  -0.16  -0.07  -0.80 -0.77  -0.7084045     4.033336 
1 1 1 -11 1  16 o 323.552 2.5980 316.666 346.200 346.200 1079.95  23.767  1015.04  23.767  2.42   -0.60  -1.11 0.58   10.03003       5.195941 
1 1 1 -11 1  17 o 288.451 2.3481 279.176 255.500 255.500 876.596  19.137  789.165  19.137  -0.73  -2.83  0.62  -0.35  15.15521       4.696180 
1 1 1 -11 1  18 o 628.749 4.9652 611.818 118.900 118.900 3740.52  88.194  4185.31  88.194  -3.05  5.54   0.65  1.04   -35.37091      9.930305 
1 1 1 -11 1  19 o 97.609  1.7713 88.222  228.700 228.700 114.872  4.8201  77.552   4.8201  -3.82  -4.35  0.20  -1.52  19.11714       3.542500 
1 1 1 -11 1  20 o 200.787 2.1134 194.574 273.700 273.700 433.144  11.979  374.539  11.979  0.21   -3.24  0.89  0.11   14.59386       4.226896 
1 1 1 -11 1  21 o 263.044 2.4460 254.437 136.100 136.100 725.788  18.183  659.594  18.183  -0.52  0.50   -0.00 0.06   12.58215       4.892061 
1 1 1 -11 1  22 o 210.062 2.1865 200.683 142.000 142.000 461.492  12.981  421.929  12.981  -0.81  0.64   -0.04 0.14   9.417038       4.372911 
1 1 1 -11 1  23 o 71.584  1.9613 66.342  283.200 283.200 47.151   3.9611  55.551   3.9611  0.47   -2.01  1.26  0.62   -5.866852      3.922653 
1 1 1 -11 1  24 f 280.197 2.5295 273.597 117.500 117.500 800.428  20.044  771.364  20.044  -0.50  0.95   0.34  0.49   5.186340       5.058992 
1 1 1 -11 1  25 o 218.118 2.2723 211.378 319.300 319.300 437.964  13.983  515.897  13.983  4.08   -3.51  -0.17 1.14   -17.86491      4.544550 
1 1 1 -11 1  26 o 137.538 1.6457 130.836 228.200 228.200 179.156  6.3950  199.630  6.3950  -0.69  -0.77  0.02  -0.20  -7.442902      3.291416 
1 1 1 -11 1  27 f 215.809 2.0642 210.348 300.000 300.000 470.798  12.599  461.540  12.599  0.04   -0.07  0.01  0.01   2.145081       4.128322 
1 1 1 -11 1  28 o 37.170  3.9457 27.236  177.300 177.300 11.883   4.0088  16.417   4.0088  -0.93  0.04   -0.46 0.04   -6.586548      7.891334 
1 1 1 -11 1  29 o 299.314 2.7059 292.487 342.500 342.500 901.651  22.908  893.252  22.908  0.41   -0.13  -1.23 0.86   1.403107       5.411789 
1 1 1 -11 1  30 o 192.210 2.1158 187.344 189.300 189.300 364.612  11.502  375.207  11.502  -0.02  -0.00  -0.00 -0.00  -2.756042      4.231522 
1 1 1 -11 1  31 o 169.370 2.0823 165.505 337.500 337.500 291.594  9.9743  282.861  9.9743  0.52   -0.21  -0.42 0.42   2.578217       4.164558 
1 1 1 -11 1  32 o 113.693 2.0687 109.865 356.600 356.600 118.499  6.6336  140.834  6.6336  3.76   -0.23  -1.84 0.22   -9.822418      4.137312 
1 1 1 -11 1  33 o 154.677 2.2800 147.785 193.000 193.000 242.581  9.9743  236.664  9.9743  -0.31  -0.07  -0.34 -0.17  1.912949       4.560035 
1 1 1 -11 1  34 o 120.667 2.4496 116.826 180.200 180.200 153.624  8.3517  138.304  8.3517  -1.40  -0.01  -0.70 -0.01  6.347824       4.899185 
1 1 1 -11 1  35 o 340.498 2.9782 331.975 185.000 185.000 1167.24  28.682  1158.07  28.682  -0.17  -0.02  -0.28 -0.05  1.345520       5.956417 
1 1 1 -11 1  36 o 76.595  4.2609 68.656  349.300 349.300 74.497   9.0199  45.386   9.0199  1.68   -0.32  -0.21 0.08   19.00354       8.521827 
1 1 1 -11 1  37 o 286.379 3.0463 279.131 190.300 190.300 811.596  24.673  834.790  24.673  -0.08  -0.01  -0.01 -0.00  -4.049500      6.092621 
1 1 1 -11 1  38 o 89.895  3.6407 86.648  172.100 172.100 68.532   9.1630  95.162   9.1630  -2.13  0.30   -0.48 0.14   -14.81166      7.281355 
1 1 1 -11 1  39 o 70.416  6.5063 66.811  0.0000  0.0000  50.158   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 1  40 o 63.256  7.8086 58.944  0.0000  0.0000  40.804   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 1  41 o 97.075  8.1609 94.618  0.0000  0.0000  96.641   15.844  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 1  42 o 102.444 9.0842 97.505  0.0000  0.0000  108.715  18.612  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 1  43 o 139.034 9.0105 135.512 0.0000  0.0000  201.109  25.055  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 1  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 1  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 2  1  o 451.329 4.6423 439.668 155.300 155.300 2122.53  59.226  1959.07  59.226  -2.94  1.35   -0.69 0.81   18.10815       9.284595 
1 1 1 -11 2  2  o 150.255 1.5611 142.510 192.300 192.300 195.382  6.5859  258.426  6.5859  -5.96  -1.30  -1.09 -0.50  -20.97878      3.122113 
1 1 1 -11 2  3  o 521.088 4.3719 507.383 253.600 253.600 2850.51  64.380  2590.08  64.380  -1.01  -3.43  0.53  -0.34  24.98911       8.743755 
1 1 1 -11 2  4  o 363.291 2.9278 351.563 165.400 165.400 1221.78  30.018  1423.08  30.018  -9.29  2.42   -2.12 1.19   -27.70511      5.855532 
1 1 1 -11 2  5  o 391.717 3.1610 378.655 100.400 100.400 1383.14  34.886  1695.49  34.886  -3.16  17.21  3.91  1.49   -39.86987      6.322013 
1 1 1 -11 2  6  o 188.186 1.5730 179.366 147.600 147.600 325.860  8.3517  383.702  8.3517  -3.16  2.00   -0.36 0.76   -15.36818      3.146004 
1 1 1 -11 2  7  o 242.492 1.9137 229.999 242.600 242.600 597.410  13.124  578.941  13.124  -0.14  -0.28  0.06  -0.08  3.808212       3.827349 
1 1 1 -11 2  8  o 314.862 3.0550 307.190 162.700 162.700 1011.85  27.203  972.044  27.203  -1.43  0.45   -0.98 0.67   6.320496       6.110031 
1 1 1 -11 2  9  o 288.517 2.4099 275.115 105.000 105.000 990.704  19.424  688.324  19.424  -7.89  29.54  5.17  2.97   52.40244       4.819764 
1 1 1 -11 2  10 o 867.467 6.5056 845.029 349.900 349.900 7199.27  159.494 7889.60  159.494 4.88   -0.87  -0.79 0.29   -39.78986      13.01125 
1 1 1 -11 2  11 o 431.426 3.3644 421.609 261.400 261.400 1748.94  40.995  1979.31  40.995  -1.35  -8.89  2.49  -0.77  -26.69794      6.728726 
1 1 1 -11 2  12 o 120.205 1.7918 98.462  240.700 240.700 161.880  6.0610  128.139  6.0610  -1.01  -1.80  0.17  -0.28  14.03471       3.583637 
1 1 1 -11 2  13 o 231.469 1.9349 221.126 342.900 342.900 602.278  12.599  473.375  12.599  9.48   -2.92  -1.82 1.24   27.84444       3.869823 
1 1 1 -11 2  14 o 312.659 2.4674 304.345 167.500 167.500 897.070  21.762  1062.19  21.762  -4.35  0.97   -0.51 0.24   -26.40659      4.934896 
1 1 1 -11 2  15 o 98.482  1.6773 84.447  131.800 131.800 82.419   4.6292  112.772  4.6292  -4.00  4.47   0.28  2.46   -15.41016      3.354506 
1 1 1 -11 2  16 o 183.179 1.7147 170.012 47.600  47.600  351.583  8.8767  319.990  8.8767  0.78   0.85   0.03  -0.30  8.623611       3.429417 
1 1 1 -11 2  17 o 136.406 1.4974 123.560 233.000 233.000 192.662  5.7746  179.633  5.7746  -0.53  -0.70  0.15  -0.52  4.775711       2.994852 
1 1 1 -11 2  18 o 154.632 1.7350 107.037 203.600 203.600 241.913  7.5881  236.425  7.5881  -0.21  -0.09  -0.19 -0.21  1.774612       3.470097 
1 1 1 -11 2  19 o 323.905 2.7008 312.899 9.2000  9.2000  999.247  24.721  1101.52  24.721  3.88   0.63   -1.23 -0.41  -15.78751      5.401595 
1 1 1 -11 2  20 o 452.337 3.7506 440.438 222.900 222.900 2122.34  47.963  1976.16  47.963  -1.42  -1.32  -0.03 -0.40  16.15826       7.501268 
1 1 1 -11 2  21 o 326.914 2.7731 318.735 167.700 167.700 1110.68  25.628  1029.12  25.628  -2.79  0.61   -0.72 0.33   12.47433       5.546263 
1 1 1 -11 2  22 o 102.179 1.7264 75.836  88.900  88.900  117.115  4.9633  92.489   4.9633  0.06   3.04   0.67  -0.03  12.05025       3.452717 
1 1 1 -11 2  23 o 137.677 1.8044 129.423 246.900 246.900 177.581  7.0154  202.064  7.0154  -0.86  -2.01  0.45  -0.47  -8.891281      3.608762 
1 1 1 -11 2  24 o 120.928 1.7526 117.134 240.900 240.900 130.144  5.9655  163.407  5.9655  -3.79  -6.82  1.79  -2.89  -13.75346      3.505197 
1 1 1 -11 2  25 o 87.487  2.2366 82.953  193.500 193.500 52.735   5.2974  104.897  5.2974  -10.09 -2.42  -1.35 -0.69  -29.81164      4.473124 
1 1 1 -11 2  26 o 235.812 2.3629 229.300 176.600 176.600 532.982  15.749  580.802  15.749  -2.39  0.14   -0.73 0.09   -10.13934      4.725770 
1 1 1 -11 2  27 o 211.182 2.1706 205.336 340.600 340.600 483.493  12.933  410.857  12.933  4.04   -1.42  -0.59 0.47   17.19753       4.341263 
1 1 1 -11 2  28 f 200.865 2.2775 196.659 263.100 263.100 418.206  12.933  389.906  12.933  -0.33  -2.70  1.84  -0.45  7.044601       4.554992 
1 1 1 -11 2  29 o 104.611 1.9372 99.978  356.300 356.300 104.325  5.7269  114.872  5.7269  0.80   -0.05  -0.30 0.04   -5.041069      3.874405 
1 1 1 -11 2  30 o 80.708  2.3045 76.874  210.700 210.700 76.979   5.2019  54.453   5.2019  -4.23  -2.51  -0.81 -1.49  13.95509       4.609009 
1 1 1 -11 2  31 o 122.455 2.0979 117.729 349.700 349.700 140.309  7.2541  160.305  7.2541  2.67   -0.49  -1.32 0.50   -8.164825      4.195805 
1 1 1 -11 2  32 o 183.260 2.0773 178.791 336.800 336.800 308.059  10.738  365.710  10.738  3.21   -1.37  -0.43 0.45   -15.72925      4.154689 
1 1 1 -11 2  33 o 183.294 2.2982 178.434 56.100  56.100  308.918  11.883  365.232  11.883  1.28   1.91   0.12  -0.28  -15.36179      4.596404 
1 1 1 -11 2  34 o 111.543 2.7768 108.267 211.000 211.000 113.679  8.7335  136.252  8.7335  -1.40  -0.84  -0.20 -0.37  -10.11874      5.553570 
1 1 1 -11 2  35 o 93.413  2.8301 85.692  141.900 141.900 62.280   7.2063  116.924  7.2063  -4.05  3.17   -0.13 0.55   -29.24879      5.660172 
1 1 1 -11 2  36 o 124.884 2.8351 121.208 16.100  16.100  181.208  9.9266  133.436  9.9266  4.05   1.17   -0.75 -0.47  19.12644       5.670250 
1 1 1 -11 2  37 o 130.472 3.2469 127.292 37.800  37.800  175.625  11.979  166.366  11.979  0.36   0.28   -0.09 -0.34  3.548080       6.493808 
1 1 1 -11 2  38 o 128.684 3.3706 125.426 232.100 232.100 138.209  12.122  197.387  12.122  -1.09  -1.40  0.03  -0.13  -22.99348      6.741220 
1 1 1 -11 2  39 o 47.330  10.036 38.451  0.0000  0.0000  23.862   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 2  40 o 111.338 3.6110 108.546 185.300 185.300 145.654  11.263  105.995  11.263  -1.47  -0.14  -0.16 -0.03  17.81006       7.222093 
1 1 1 -11 2  41 o 109.775 6.6298 106.995 0.0000  0.0000  122.603  14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 2  42 o 139.083 5.9191 135.561 0.0000  0.0000  196.432  16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 2  43 o 40.656  17.911 32.923  0.0000  0.0000  1.3363   28.253  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 2  44 o 161.939 9.7105 157.838 0.0000  0.0000  277.277  31.450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 3  1  o 366.050 3.9205 357.635 12.700  12.700  1395.74  40.565  1287.64  40.565  2.60   0.58   -0.79 -0.38  14.76508       7.840911 
1 1 1 -11 3  2  o 157.620 1.9804 147.053 61.700  61.700  247.020  8.8290  249.979  8.8290  0.04   0.08   0.07  -0.11  -0.9386292     3.960860 
1 1 1 -11 3  3  o 133.516 1.3523 50.479  352.300 352.300 181.208  5.1065  175.386  5.1065  0.36   -0.05  -0.36 0.10   2.180374       2.704674 
1 1 1 -11 3  4  o 254.453 2.3078 246.190 30.100  30.100  638.453  16.608  656.922  16.608  0.79   0.46   -0.54 -0.95  -3.629181      4.615594 
1 1 1 -11 3  5  o 472.359 3.7188 460.178 172.700 172.700 2263.60  49.681  2202.37  49.681  -0.59  0.08   -0.21 0.05   6.481293       7.437579 
1 1 1 -11 3  6  o 233.383 1.8368 220.857 218.500 218.500 530.358  12.122  559.374  12.122  -0.31  -0.25  -0.01 -0.06  -6.216415      3.673694 
1 1 1 -11 3  7  o 650.396 4.6702 634.136 333.300 333.300 4163.45  85.903  4306.52  85.903  1.24   -0.62  -0.32 0.43   -10.99915      9.340370 
1 1 1 -11 3  8  o 492.885 4.6946 480.757 36.900  36.900  2497.02  65.430  2367.74  65.430  1.56   1.17   -0.21 -0.72  13.11505       9.389228 
1 1 1 -11 3  9  o 291.573 2.3745 280.941 347.500 347.500 811.930  19.567  889.720  19.567  1.85   -0.41  -0.32 0.15   -13.33978      4.748984 
1 1 1 -11 3  10 o 263.296 2.1682 252.675 245.000 245.000 657.733  16.131  730.035  16.131  -0.97  -2.07  0.29  -0.35  -13.73016      4.336484 
1 1 1 -11 3  11 f 752.217 5.4407 733.072 131.000 131.000 5532.51  115.731 5803.25  115.731 -0.75  0.86   0.02  0.17   -17.99603      10.88139 
1 1 1 -11 3  12 o 200.943 1.9316 188.484 293.500 293.500 394.965  10.977  412.861  10.977  0.18   -0.42  0.12  0.13   -4.453140      3.863288 
1 1 1 -11 3  13 o 479.732 3.6818 466.677 333.400 333.400 2408.25  49.919  2200.41  49.919  3.71   -1.86  -0.60 0.80   21.66190       7.363557 
1 1 1 -11 3  14 o 310.886 3.1490 302.694 252.700 252.700 938.255  27.680  996.240  27.680  -0.09  -0.29  0.02  -0.01  -9.325714      6.297905 
1 1 1 -11 3  15 o 345.362 2.9324 336.565 88.600  88.600  1157.69  28.634  1229.47  28.634  0.02   0.97   0.19  -0.01  -10.39157      5.864712 
1 1 1 -11 3  16 o 273.369 2.2717 263.301 54.200  54.200  733.710  17.562  761.485  17.562  0.36   0.50   0.09  -0.27  -5.080200      4.543369 
1 1 1 -11 3  17 o 551.132 4.2429 536.048 194.800 194.800 3226.15  66.050  2861.63  66.050  -7.05  -1.86  -1.34 -0.76  33.06976       8.485735 
1 1 1 -11 3  18 o 144.442 1.6987 119.131 226.200 226.200 227.310  6.9200  190.849  6.9200  -2.23  -2.33  0.04  -1.08  12.62137       3.397354 
1 1 1 -11 3  19 o 146.372 1.6571 136.464 154.200 154.200 240.339  6.8245  189.751  6.8245  -3.26  1.57   -0.45 0.56   17.28044       3.314145 
1 1 1 -11 3  20 o 171.666 1.6906 162.783 357.200 357.200 295.555  8.2085  293.980  8.2085  0.02   -0.00  -0.03 0.00   0.4587250      3.381179 
1 1 1 -11 3  21 o 213.126 2.0225 208.666 220.700 220.700 423.265  12.170  486.690  12.170  -8.48  -7.30  -0.97 -6.49  -14.87975      4.045012 
1 1 1 -11 3  22 o 121.802 1.6512 114.835 30.500  30.500  158.396  5.6792  138.734  5.6792  3.18   1.87   -1.04 -1.87  8.071434       3.302409 
1 1 1 -11 3  23 o 195.956 2.0842 192.672 214.000 214.000 375.064  11.549  393.485  11.549  -2.63  -1.77  -2.02 -4.98  -4.700409      4.168439 
1 1 1 -11 3  24 o 276.570 2.5198 269.459 351.900 351.900 776.184  19.710  755.186  19.710  0.33   -0.05  -0.10 0.03   3.796234       5.039618 
1 1 1 -11 3  25 o 218.156 2.1582 213.090 208.900 208.900 485.640  13.315  467.028  13.315  -0.92  -0.51  -0.40 -0.63  4.265854       4.316401 
1 1 1 -11 3  26 o 165.770 1.9237 159.909 230.000 230.000 308.536  8.9721  243.393  8.9721  -4.87  -5.80  0.29  -1.64  19.64870       3.847367 
1 1 1 -11 3  27 o 194.646 2.1859 185.406 215.800 215.800 438.823  11.931  324.047  11.931  -15.51 -11.19 -1.63 -4.91  29.48341       4.371774 
1 1 1 -11 3  28 o 258.225 2.5273 251.270 39.700  39.700  619.936  18.421  717.388  18.421  3.10   2.58   -0.12 -0.66  -18.86969      5.054541 
1 1 1 -11 3  29 f 182.934 2.0771 178.743 65.200  65.200  319.035  10.738  351.392  10.738  0.94   2.02   0.52  -0.61  -8.843918      4.154247 
1 1 1 -11 3  30 o 142.881 2.2319 138.078 105.900 105.900 204.880  9.0199  203.973  9.0199  -0.01  0.03   0.13  0.08   0.3173065      4.463856 
1 1 1 -11 3  31 o 335.906 3.2556 327.537 358.500 358.500 1156.40  30.925  1107.63  30.925  1.30   -0.03  -0.61 0.03   7.260101       6.511124 
1 1 1 -11 3  32 o 150.721 2.0970 146.680 74.500  74.500  243.011  8.9244  212.420  8.9244  0.64   2.32   0.61  -0.37  10.14828       4.194014 
1 1 1 -11 3  33 o 59.734  3.7661 54.721  205.300 205.300 20.044   5.7746  56.124   5.7746  -4.19  -1.99  -0.34 -0.41  -30.20017      7.532131 
1 1 1 -11 3  34 o 53.383  5.2597 45.389  226.800 226.800 19.185   7.3018  41.186   7.3018  -1.31  -1.40  0.02  -0.29  -21.25023      10.51941 
1 1 1 -11 3  35 o 199.938 2.5326 194.841 250.900 250.900 388.904  14.317  412.479  14.317  -0.24  -0.68  0.20  -0.15  -5.895737      5.065115 
1 1 1 -11 3  36 o 95.333  3.0416 88.653  13.500  13.500  101.939  8.1608  81.035   8.1608  1.16   0.28   -0.21 -0.11  10.96328       6.083207 
1 1 1 -11 3  37 o 133.452 2.8355 130.175 159.900 159.900 188.844  10.690  168.848  10.690  -0.73  0.27   -0.15 0.13   7.491974       5.670981 
1 1 1 -11 3  38 o 66.556  6.4535 60.961  0.0000  0.0000  44.765   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 3  39 o 138.672 3.7963 135.302 208.200 208.200 193.951  14.890  193.855  14.890  -0.00  -0.00  -0.21 -0.32  0.3442383E-01  7.592560 
1 1 1 -11 3  40 o 238.427 3.7973 232.209 225.400 225.400 640.505  25.485  511.602  25.485  -3.52  -3.57  0.01  -0.85  27.03189       7.594559 
1 1 1 -11 3  41 o 100.874 7.8772 94.794  0.0000  0.0000  104.373  15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 3  42 o 28.813  13.109 23.137  0.0000  0.0000  -7.5404  16.608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 3  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 3  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 3  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 4  1  o 369.306 3.4178 361.915 296.300 296.300 1281.63  35.650  1450.33  35.650  3.36   -6.80  1.57  2.05   -22.84073      6.835641 
1 1 1 -11 4  2  f 309.300 3.3222 301.933 323.100 323.100 960.447  29.064  953.957  29.064  0.12   -0.09  -0.14 0.47   1.049255       6.644484 
1 1 1 -11 4  3  o 247.280 2.2682 238.493 157.700 157.700 647.234  15.844  577.032  15.844  -2.49  1.02   -0.43 0.43   14.19487       4.536373 
1 1 1 -11 4  4  o 308.382 2.7216 298.338 140.500 140.500 906.519  23.719  997.242  23.719  -2.42  1.99   -0.17 0.85   -14.70959      5.443277 
1 1 1 -11 4  5  o 177.625 1.6904 161.830 97.900  97.900  278.995  8.4472  354.351  8.4472  -0.94  6.79   1.46  0.41   -21.21225      3.380779 
1 1 1 -11 4  6  o 184.931 1.7884 170.731 344.700 344.700 346.668  9.3539  337.457  9.3539  0.27   -0.07  -0.16 0.10   2.490326       3.576836 
1 1 1 -11 4  7  o 365.293 3.2431 356.005 179.400 179.400 1307.21  33.502  1363.24  33.502  -0.63  0.01   -0.15 0.00   -7.668915      6.486201 
1 1 1 -11 4  8  o 205.858 2.2191 196.999 133.900 133.900 460.728  12.885  388.569  12.885  -3.01  3.13   0.04  1.02   17.52635       4.438118 
1 1 1 -11 4  9  o 354.368 2.7836 346.654 258.800 258.800 1190.81  27.871  1323.48  27.871  -1.15  -5.80  1.79  -0.74  -18.71964      5.567179 
1 1 1 -11 4  10 o 233.662 1.8644 223.748 164.900 164.900 570.351  12.313  522.340  12.313  -2.78  0.75   -1.16 0.67   10.27348       3.728796 
1 1 1 -11 4  11 o 542.549 3.9781 528.929 207.600 207.600 2893.51  61.039  2999.27  61.039  -0.66  -0.34  -0.10 -0.14  -9.746216      7.956213 
1 1 1 -11 4  12 o 370.536 2.9293 360.572 50.600  50.600  1327.25  30.687  1420.79  30.687  1.39   1.68   0.13  -0.65  -12.62213      5.858578 
1 1 1 -11 4  13 o 53.306  1.8768 20.272  282.600 282.600 31.784   2.8157  25.246   2.8157  0.58   -2.61  2.87  1.35   6.132664       3.753639 
1 1 1 -11 4  14 f 242.356 2.4648 231.226 242.300 242.300 597.362  16.894  577.843  16.894  -0.16  -0.30  0.08  -0.11  4.026932       4.929652 
1 1 1 -11 4  15 o 308.962 2.6503 294.385 259.900 259.900 993.711  23.146  917.018  23.146  -0.64  -3.57  1.65  -0.61  12.41132       5.300555 
1 1 1 -11 4  16 o 402.151 3.1848 392.181 78.300  78.300  1644.43  36.223  1592.51  36.223  0.17   0.84   0.39  -0.17  6.455780       6.369675 
1 1 1 -11 4  17 o 293.312 2.4568 283.817 124.000 124.000 880.318  20.378  841.328  20.378  -0.45  0.67   0.11  0.27   6.646606       4.913652 
1 1 1 -11 4  18 o 424.711 3.3310 413.548 215.500 215.500 1738.30  39.993  1873.98  39.993  -2.62  -1.87  -0.33 -0.95  -15.97318      6.661984 
1 1 1 -11 4  19 o 168.167 1.6657 162.376 78.200  78.200  286.869  7.9222  278.900  7.9222  0.17   0.80   1.78  -0.78  2.369629       3.331367 
1 1 1 -11 4  20 o 200.376 1.8432 193.098 179.900 179.900 342.945  10.356  464.976  10.356  -13.66 0.02   -2.19 0.01   -30.45036      3.686392 
1 1 1 -11 4  21 o 101.755 1.5699 94.068  263.300 263.300 89.769   4.4861  118.356  4.4861  -0.46  -3.90  0.76  -0.18  -14.04681      3.139783 
1 1 1 -11 4  22 o 310.211 2.7203 302.342 64.500  64.500  937.969  23.862  988.843  23.862  0.15   0.30   0.02  -0.02  -8.199921      5.440629 
1 1 1 -11 4  23 o 184.174 1.9396 178.235 34.500  34.500  307.964  10.070  372.343  10.070  5.14   3.53   -0.51 -1.34  -17.47800      3.879221 
1 1 1 -11 4  24 o 177.602 1.8254 168.077 195.300 195.300 329.439  9.1630  302.046  9.1630  -3.39  -0.93  -1.93 -1.14  7.712051       3.650748 
1 1 1 -11 4  25 o 307.683 2.9950 301.182 63.500  63.500  923.843  26.057  972.998  26.057  1.28   2.58   1.29  -1.71  -7.988037      5.989924 
1 1 1 -11 4  26 o 162.238 1.8878 157.129 52.700  52.700  241.007  8.6381  286.822  8.6381  3.35   4.41   0.46  -1.64  -14.11975      3.775577 
1 1 1 -11 4  27 o 62.894  2.9115 54.155  132.000 132.000 28.778   5.0110  52.210   5.0110  -2.50  2.77   0.07  0.64   -18.62856      5.822962 
1 1 1 -11 4  28 o 162.411 2.0471 155.480 131.000 131.000 257.710  9.4016  270.452  9.4016  -0.48  0.55   0.06  0.43   -3.922867      4.094194 
1 1 1 -11 4  29 o 92.263  2.6854 88.836  227.400 227.400 54.262   6.5859  123.271  6.5859  -9.61  -10.45 0.19  -2.23  -37.39812      5.370721 
1 1 1 -11 4  30 o 124.658 2.0543 120.829 59.400  59.400  174.193  7.2063  138.018  7.2063  2.33   3.94   0.60  -1.09  14.50970       4.108553 
1 1 1 -11 4  31 o 213.747 2.4407 206.950 76.000  76.000  476.095  14.747  439.634  14.747  0.87   3.48   2.24  -1.19  8.529053       4.881354 
1 1 1 -11 4  32 o 97.626  2.4951 94.223  262.900 262.900 76.549   6.7768  116.494  6.7768  -0.72  -5.82  1.16  -0.29  -20.45831      4.990142 
1 1 1 -11 4  33 o 102.181 2.9321 98.324  10.800  10.800  95.257   8.4472  114.538  8.4472  0.66   0.13   -0.08 -0.03  -9.434494      5.864278 
1 1 1 -11 4  34 o 297.702 3.3685 290.164 250.900 250.900 923.413  28.348  856.122  28.348  -0.14  -0.39  0.02  -0.02  11.30173       6.736940 
1 1 1 -11 4  35 o 89.549  3.5743 85.417  244.900 244.900 93.444   8.9721  68.627   8.9721  -1.33  -2.84  0.76  -0.91  13.85643       7.148650 
1 1 1 -11 4  36 o 32.281  11.351 20.080  0.0000  0.0000  9.4971   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 4  37 o 82.897  4.3214 78.382  227.200 227.200 78.411   10.070  60.753   10.070  -0.78  -0.84  0.03  -0.33  10.65049       8.642820 
1 1 1 -11 4  38 o 96.600  3.7903 91.896  243.600 243.600 94.064   10.356  94.016   10.356  -0.00  -0.00  0.11  -0.14  0.2470398E-01  7.580604 
1 1 1 -11 4  39 o 188.237 3.0672 183.432 281.400 281.400 343.184  16.322  369.909  16.322  0.11   -0.55  0.11  0.05   -7.098923      6.134456 
1 1 1 -11 4  40 o 96.209  6.5974 92.935  0.0000  0.0000  94.064   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 4  41 o 79.139  8.5934 75.974  0.0000  0.0000  64.618   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 4  42 o 36.143  14.200 27.868  0.0000  0.0000  10.213   14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 4  43 o 63.108  14.316 57.178  0.0000  0.0000  45.863   17.658  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 4  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 4  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 4  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 4  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 5  1  o 222.008 2.1366 215.081 164.800 164.800 476.239  13.410  510.027  13.410  -2.94  0.80   -2.25 1.32   -7.609756      4.273175 
1 1 1 -11 5  2  o 209.865 2.5591 199.860 263.900 263.900 462.924  15.176  418.779  15.176  -0.19  -1.73  0.49  -0.11  10.51743       5.118220 
1 1 1 -11 5  3  o 197.578 1.8369 182.866 138.200 138.200 346.190  10.213  437.344  10.213  -4.85  4.34   -0.13 1.19   -23.06757      3.673823 
1 1 1 -11 5  4  o 330.321 2.8662 320.586 33.800  33.800  984.834  26.678  1203.79  26.678  7.68   5.15   -0.59 -1.44  -33.14316      5.732422 
1 1 1 -11 5  5  o 131.599 1.3744 110.646 317.600 317.600 161.451  5.1065  185.360  5.1065  1.50   -1.37  -0.06 0.68   -9.084351      2.748720 
1 1 1 -11 5  6  o 241.589 2.4127 235.151 302.800 302.800 550.020  16.465  618.647  16.465  0.95   -1.48  0.11  0.24   -14.20328      4.825329 
1 1 1 -11 5  7  o 339.847 3.4430 333.103 312.000 312.000 1106.77  33.073  1205.65  33.073  3.15   -3.50  0.25  2.45   -14.54834      6.886057 
1 1 1 -11 5  8  o 537.040 4.5840 523.451 40.400  40.400  2903.39  69.629  2871.42  69.629  0.19   0.16   -0.04 -0.23  2.976990       9.168039 
1 1 1 -11 5  9  o 300.425 2.3249 291.736 354.400 354.400 833.501  19.710  974.907  19.710  5.40   -0.53  -0.99 0.20   -23.53439      4.649819 
1 1 1 -11 5  10 o 172.517 1.4610 157.001 104.900 104.900 273.793  7.1109  322.519  7.1109  -0.89  3.34   0.82  0.47   -14.12215      2.921916 
1 1 1 -11 5  11 o 273.968 2.1062 263.906 274.100 274.100 817.895  16.274  686.511  16.274  0.53   -7.44  1.73  0.25   23.97809       4.212361 
1 1 1 -11 5  12 o 267.948 2.1664 250.477 286.500 286.500 727.935  16.417  708.416  16.417  0.23   -0.79  0.78  0.51   3.642334       4.332727 
1 1 1 -11 5  13 o 342.027 2.7376 332.215 151.700 151.700 1093.55  26.439  1249.70  26.439  -5.40  2.90   -0.84 1.27   -22.82764      5.475165 
1 1 1 -11 5  14 o 301.901 2.8958 293.165 35.100  35.100  935.487  24.721  888.670  24.721  1.26   0.89   -0.30 -0.82  7.753723       5.791546 
1 1 1 -11 5  15 o 226.320 2.1632 218.317 232.700 232.700 461.062  13.792  566.389  13.792  -3.27  -4.30  0.26  -0.95  -23.26955      4.326341 
1 1 1 -11 5  16 o 232.543 2.1200 216.537 69.200  69.200  562.715  13.935  519.620  13.935  1.03   2.69   1.31  -1.17  9.266006       4.239953 
1 1 1 -11 5  17 o 240.407 2.1160 231.730 136.900 136.900 616.643  14.365  540.953  14.365  -3.20  2.99   -0.09 1.40   15.74213       4.231950 
1 1 1 -11 5  18 o 323.135 2.5901 314.020 337.200 337.200 1032.84  23.671  1056.80  23.671  0.54   -0.23  -0.36 0.36   -3.707001      5.180138 
1 1 1 -11 5  19 o 70.490  2.2464 53.760  183.200 183.200 57.746   4.4383  42.284   4.4383  -3.05  -0.17  -0.97 -0.11  10.96791       4.492872 
1 1 1 -11 5  20 o 331.041 2.7637 320.763 210.800 210.800 1183.22  25.819  1013.66  25.819  -7.99  -4.76  -0.95 -1.76  25.61069       5.527303 
1 1 1 -11 5  21 o 143.648 1.5797 137.247 319.300 319.300 227.119  6.3950  186.697  6.3950  3.44   -2.96  -0.16 1.03   14.06995       3.159307 
1 1 1 -11 5  22 o 153.778 1.7443 149.038 236.500 236.500 267.732  7.5404  207.361  7.5404  -4.58  -6.90  0.73  -1.73  19.62923       3.488513 
1 1 1 -11 5  23 o 136.772 1.6778 132.430 332.000 332.000 188.033  6.4905  186.267  6.4905  0.26   -0.14  -1.19 1.77   0.6455231      3.355582 
1 1 1 -11 5  24 o 411.924 3.4613 401.494 279.700 279.700 1709.71  40.327  1691.25  40.327  0.05   -0.27  0.27  0.09   2.241852       6.922567 
1 1 1 -11 5  25 o 273.126 2.6195 266.206 131.600 131.600 737.719  20.235  756.522  20.235  -0.10  0.11   0.00  0.03   -3.442230      5.239025 
1 1 1 -11 5  26 o 169.789 1.9024 164.857 32.000  32.000  311.304  9.1153  266.587  9.1153  3.14   1.96   -0.39 -0.79  13.16853       3.804749 
1 1 1 -11 5  27 o 74.805  2.5432 68.090  295.900 295.900 42.618   5.2496  71.300   5.2496  1.91   -3.94  0.48  0.61   -19.17123      5.086399 
1 1 1 -11 5  28 o 99.769  2.2751 94.441  60.500  60.500  110.099  6.3950  89.769   6.3950  2.24   3.96   1.39  -2.31  10.18874       4.550197 
1 1 1 -11 5  29 o 364.996 3.4081 355.891 98.100  98.100  1376.03  35.173  1297.47  35.173  -0.26  1.87   0.59  0.17   10.76096       6.816226 
1 1 1 -11 5  30 o 233.217 2.5414 227.595 90.700  90.700  569.778  16.751  520.670  16.751  -0.03  2.12   0.60  0.01   10.52844       5.082788 
1 1 1 -11 5  31 o 171.453 2.3036 166.468 64.400  64.400  285.772  11.167  303.191  11.167  0.28   0.58   0.14  -0.17  -5.079895      4.607184 
1 1 1 -11 5  32 o 220.937 2.4205 214.895 46.300  46.300  446.459  15.081  533.412  15.081  3.79   3.96   0.05  -1.10  -19.67824      4.840974 
1 1 1 -11 5  33 o 149.884 2.3967 146.039 251.600 251.600 261.098  10.070  191.708  10.070  -2.76  -8.33  1.62  -1.21  23.14819       4.793344 
1 1 1 -11 5  34 o 122.005 3.3221 118.064 76.100  76.100  132.625  11.406  167.177  11.406  0.65   2.64   0.70  -0.37  -14.16024      6.644152 
1 1 1 -11 5  35 o 96.892  3.6206 92.583  249.200 249.200 109.622  9.8312  80.176   9.8312  -0.43  -1.12  0.11  -0.10  15.19519       7.241239 
1 1 1 -11 5  36 o 137.712 3.0772 133.740 2.8000  2.8000  198.103  11.979  182.879  11.979  0.54   0.03   -0.19 -0.02  5.527451       6.154399 
1 1 1 -11 5  37 o 158.594 3.0253 154.614 253.400 253.400 238.382  13.554  267.398  13.554  -0.44  -1.47  0.46  -0.30  -9.147980      6.050588 
1 1 1 -11 5  38 o 156.589 2.8122 152.538 245.200 245.200 222.299  12.408  271.550  12.408  -0.94  -2.02  0.24  -0.28  -15.72629      5.624427 
1 1 1 -11 5  39 o 102.041 6.6881 98.786  0.0000  0.0000  105.757  13.649  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 5  40 o 33.271  13.171 17.498  0.0000  0.0000  7.5881   12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 5  41 f 100.151 7.7673 96.577  0.0000  0.0000  103.036  15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 5  42 o 90.384  7.5506 86.918  0.0000  0.0000  83.994   13.649  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 5  43 o 29.321  12.647 18.900  0.0000  0.0000  1.1454   13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 5  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 5  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 5  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 6  1  o 197.274 2.8054 187.685 294.100 294.100 388.856  15.653  389.810  15.653  0.03   -0.06  1.08  1.20   -0.2419128     5.610834 
1 1 1 -11 6  2  o 481.960 5.6901 469.416 33.800  33.800  2158.61  77.408  2501.46  77.408  4.15   2.78   -0.34 -0.84  -35.56824      11.38019 
1 1 1 -11 6  3  o 631.876 5.3625 616.919 331.300 331.300 3932.42  95.830  4065.85  95.830  1.67   -0.91  -0.74 1.16   -10.55878      10.72507 
1 1 1 -11 6  4  o 155.053 1.7027 142.721 356.000 356.000 203.877  7.3972  280.045  7.3972  8.52   -0.60  -1.97 0.28   -24.56174      3.405366 
1 1 1 -11 6  5  o 376.000 3.7113 366.166 34.800  34.800  1399.18  39.468  1430.58  39.468  0.37   0.26   -0.11 -0.30  -4.175873      7.422664 
1 1 1 -11 6  6  o 496.447 4.8025 483.775 127.900 127.900 2486.28  67.434  2449.29  67.434  -0.14  0.18   0.03  0.13   3.725067       9.605072 
1 1 1 -11 6  7  o 312.260 3.9856 299.165 313.000 313.000 1021.96  35.173  930.954  35.173  1.30   -1.39  0.03  0.50   14.57272       7.971281 
1 1 1 -11 6  8  o 545.927 4.4465 532.178 211.800 211.800 2879.96  68.627  3089.13  68.627  -0.81  -0.50  -0.04 -0.07  -19.15778      8.892990 
1 1 1 -11 6  9  o 465.962 3.6761 455.150 172.500 172.500 2123.67  48.440  2222.51  48.440  -1.93  0.25   -0.88 0.23   -10.60562      7.352288 
1 1 1 -11 6  10 o 362.203 2.7453 353.121 176.100 176.100 1263.64  28.109  1362.19  28.109  -2.07  0.14   -0.49 0.07   -13.60428      5.490548 
1 1 1 -11 6  11 o 495.274 4.1471 482.849 172.600 172.600 2393.65  58.080  2517.92  58.080  -2.02  0.26   -0.79 0.21   -12.54593      8.294159 
1 1 1 -11 6  12 o 764.228 5.7584 744.727 206.100 206.100 5477.72  124.273 6240.02  124.273 -3.14  -1.54  -0.14 -0.18  -49.87366      11.51687 
1 1 1 -11 6  13 o 438.296 4.0693 427.140 94.800  94.800  1899.75  50.444  1946.86  50.444  -0.02  0.26   0.07  0.01   -5.373505      8.138694 
1 1 1 -11 6  14 o 407.270 3.3765 395.910 292.600 292.600 1528.89  38.800  1796.76  38.800  2.54   -6.10  0.71  0.72   -32.88666      6.752935 
1 1 1 -11 6  15 o 196.170 1.9626 183.066 180.200 180.200 431.521  10.833  341.036  10.833  -9.34  -0.04  -2.86 -0.02  23.06291       3.925266 
1 1 1 -11 6  16 o 472.481 3.8647 461.302 152.100 152.100 2285.84  51.637  2185.33  51.637  -1.89  1.00   -0.65 0.96   10.63605       7.729433 
1 1 1 -11 6  17 o 361.093 2.9672 349.858 170.800 170.800 1390.73  30.257  1221.93  30.257  -7.07  1.14   -2.00 0.66   23.37347       5.934375 
1 1 1 -11 6  18 o 418.348 3.3629 407.625 88.900  88.900  1664.90  39.754  1841.91  39.754  0.10   5.25   1.16  -0.04  -21.15564      6.725837 
1 1 1 -11 6  19 o 389.470 3.3187 379.677 196.900 196.900 1503.83  36.557  1533.76  36.557  -0.23  -0.07  -0.06 -0.04  -3.841492      6.637320 
1 1 1 -11 6  20 o 570.603 4.5483 555.867 308.500 308.500 3409.50  73.352  3123.78  73.352  5.07   -6.37  0.67  2.91   25.03705       9.096530 
1 1 1 -11 6  21 o 355.401 3.0547 345.690 186.100 186.100 1170.05  30.639  1363.38  30.639  -7.89  -0.84  -1.40 -0.30  -27.19885      6.109314 
1 1 1 -11 6  22 o 67.569  1.8885 56.747  173.800 173.800 35.364   3.5316  57.317   3.5316  -4.83  0.53   -0.96 0.21   -16.24497      3.776983 
1 1 1 -11 6  23 o 170.215 1.9233 164.556 55.700  55.700  294.696  9.2585  285.199  9.2585  0.30   0.44   0.15  -0.38  2.789734       3.846532 
1 1 1 -11 6  24 o 287.567 2.5656 281.496 291.400 291.400 795.274  20.855  861.658  20.855  1.89   -4.82  2.08  1.92   -11.54236      5.131292 
1 1 1 -11 6  25 o 37.135  3.1500 9.7150  143.100 143.100 15.415   3.2930  12.313   3.2930  -0.34  0.26   -0.05 0.17   4.176685       6.300052 
1 1 1 -11 6  26 o 153.091 1.8331 147.359 130.600 130.600 251.554  7.9222  218.147  7.9222  -2.80  3.26   0.27  1.80   10.91081       3.666143 
1 1 1 -11 6  27 o 139.588 1.8052 134.778 92.600  92.600  180.111  7.1109  210.511  7.1109  -0.04  0.85   0.07  0.01   -10.88930      3.610378 
1 1 1 -11 6  28 o 196.577 2.1891 191.376 61.600  61.600  378.834  12.170  395.108  12.170  0.35   0.65   0.23  -0.35  -4.139343      4.378275 
1 1 1 -11 6  29 o 123.693 2.6617 117.449 112.300 112.300 147.133  9.3062  159.637  9.3062  -0.20  0.49   0.12  0.12   -5.054352      5.323353 
1 1 1 -11 6  30 o 124.466 2.1299 120.059 256.300 256.300 162.071  7.4927  148.326  7.4927  -0.32  -1.33  0.71  -0.37  5.521416       4.259831 
1 1 1 -11 6  31 o 151.975 2.3549 146.837 72.700  72.700  223.062  10.118  239.766  10.118  0.14   0.46   0.09  -0.06  -5.495468      4.709782 
1 1 1 -11 6  32 o 158.991 2.5916 154.972 267.800 267.800 265.441  11.645  241.484  11.645  -0.01  -0.26  0.02  -0.00  7.534210       5.183278 
1 1 1 -11 6  33 o 233.405 2.5738 227.488 93.000  93.000  537.755  16.990  554.172  16.990  -0.01  0.13   0.02  0.00   -3.516846      5.147531 
1 1 1 -11 6  34 f 94.602  3.1126 90.341  221.000 221.000 82.038   8.3040  97.930   8.3040  -0.71  -0.61  -0.03 -0.24  -8.399475      6.225243 
1 1 1 -11 6  35 o 54.806  9.0562 43.490  0.0000  0.0000  30.543   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 6  36 o 72.552  7.0384 67.960  0.0000  0.0000  53.260   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 6  37 f 32.903  11.792 17.555  0.0000  0.0000  9.7357   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 6  38 o 116.100 5.6521 113.161 0.0000  0.0000  136.204  13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 6  39 o 57.080  14.411 52.002  0.0000  0.0000  36.461   16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 6  40 o 63.917  12.015 57.976  0.0000  0.0000  44.574   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 6  41 o 45.752  16.056 40.946  0.0000  0.0000  22.478   18.231  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 6  42 o 43.359  16.590 37.367  0.0000  0.0000  18.421   20.140  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 6  43 o 110.671 6.9643 107.869 0.0000  0.0000  126.278  15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 6  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 6  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 6  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 7  1  o 261.073 2.4760 246.767 7.5000  7.5000  662.888  18.278  701.019  18.278  2.11   0.28   -1.61 -0.43  -7.302856      4.952079 
1 1 1 -11 7  2  o 95.312  1.6039 87.362  4.8000  4.8000  60.228   4.1043  127.757  4.1043  18.56  1.57   -4.34 -0.74  -35.42559      3.207829 
1 1 1 -11 7  3  o 261.941 2.7008 250.902 72.000  72.000  658.115  19.996  715.289  19.996  0.34   1.05   0.17  -0.13  -10.91345      5.401526 
1 1 1 -11 7  4  o 366.234 3.7209 357.594 27.600  27.600  1281.20  38.513  1404.81  38.513  2.29   1.20   -0.37 -0.53  -16.87515      7.441882 
1 1 1 -11 7  5  o 629.553 5.9680 613.145 191.600 191.600 3792.82  106.186 4153.38  106.186 -3.15  -0.65  -0.57 -0.25  -28.63593      11.93596 
1 1 1 -11 7  6  f 415.390 3.7626 404.868 9.0000  9.0000  1776.91  44.193  1677.45  44.193  2.75   0.43   -1.43 -0.46  11.97153       7.525110 
1 1 1 -11 7  7  o 220.404 2.3479 214.038 36.800  36.800  546.679  14.556  428.753  14.556  8.84   6.62   -0.92 -3.12  26.75230       4.695740 
1 1 1 -11 7  8  o 229.379 2.4479 220.676 188.700 188.700 438.537  15.701  622.131  15.701  -15.71 -2.41  -2.95 -0.93  -40.01985      4.895850 
1 1 1 -11 7  9  o 643.600 5.0283 627.269 248.800 248.800 3845.94  91.344  4463.11  91.344  -0.98  -2.54  0.09  -0.08  -47.94659      10.05663 
1 1 1 -11 7  10 o 636.548 5.0054 620.260 57.900  57.900  3785.95  89.960  4341.08  89.960  1.83   2.93   0.11  -0.22  -43.60443      10.01076 
1 1 1 -11 7  11 o 99.626  1.7172 79.424  21.500  21.500  89.483   4.8201  109.575  4.8201  2.78   1.09   -1.06 -0.99  -10.08364      3.434318 
1 1 1 -11 7  12 o 444.170 3.4441 430.449 197.300 197.300 2060.82  43.238  1890.45  43.238  -6.09  -1.90  -2.32 -1.61  19.17905       6.888188 
1 1 1 -11 7  13 o 297.643 2.6713 289.658 6.5000  6.5000  855.168  22.478  918.307  22.478  2.33   0.26   -0.99 -0.23  -10.60648      5.342616 
1 1 1 -11 7  14 o 358.041 2.8826 349.257 342.300 342.300 1214.48  29.159  1353.12  29.159  3.31   -1.06  -0.58 0.41   -19.36072      5.765105 
1 1 1 -11 7  15 o 207.692 1.9419 196.355 328.000 328.000 423.742  11.406  439.348  11.406  0.30   -0.19  -0.07 0.14   -3.756958      3.883780 
1 1 1 -11 7  16 f 258.113 2.4122 252.857 197.700 197.700 666.276  17.610  666.992  17.610  -0.04  -0.01  -1.12 -0.80  -0.1387024     4.824358 
1 1 1 -11 7  17 o 106.541 1.8068 94.837  138.700 138.700 108.525  5.4405  118.690  5.4405  -0.70  0.62   -0.05 0.41   -4.770584      3.613584 
1 1 1 -11 7  18 o 203.754 1.9063 196.605 354.600 354.600 435.339  10.977  395.823  10.977  5.03   -0.48  -2.98 0.57   9.696854       3.812527 
1 1 1 -11 7  19 o 419.904 3.4520 409.090 335.900 335.900 1794.43  40.995  1738.35  40.995  1.27   -0.57  -0.56 0.63   6.677216       6.904100 
1 1 1 -11 7  20 o 131.216 1.5954 125.016 233.100 233.100 165.650  5.9178  178.965  5.9178  -0.46  -0.62  0.07  -0.22  -5.073700      3.190811 
1 1 1 -11 7  21 o 106.310 1.4289 102.289 21.000  21.000  116.494  4.2952  109.670  4.2952  1.11   0.43   -0.97 -0.88  3.209740       2.857851 
1 1 1 -11 7  22 o 159.289 1.7585 156.046 327.400 327.400 250.742  7.9222  257.042  7.9222  0.80   -0.51  -1.02 2.22   -1.977417      3.516981 
1 1 1 -11 7  23 o 273.376 2.5060 266.473 295.100 295.100 739.198  19.376  757.620  19.376  0.11   -0.23  0.05  0.06   -3.369263      5.012015 
1 1 1 -11 7  24 o 149.310 1.7530 144.495 6.3000  6.3000  193.187  7.3495  255.133  7.3495  8.26   0.92   -1.66 -0.37  -20.74405      3.505910 
1 1 1 -11 7  25 o 139.512 1.8872 134.906 212.300 212.300 221.678  7.3972  169.659  7.3972  -5.25  -3.31  -0.57 -1.19  18.64331       3.774451 
1 1 1 -11 7  26 o 47.195  3.2924 42.443  102.400 102.400 15.272   4.1997  30.734   4.1997  -0.54  2.48   0.42  0.19   -16.38174      6.584754 
1 1 1 -11 7  27 o 127.430 2.0027 123.767 216.500 216.500 173.477  7.2063  152.001  7.2063  -1.23  -0.91  -0.12 -0.39  8.426529       4.005350 
1 1 1 -11 7  28 o 90.196  2.1620 85.162  173.000 173.000 66.671   5.4405  97.739   5.4405  -5.17  0.63   -1.15 0.29   -17.22274      4.324027 
1 1 1 -11 7  29 o 55.850  2.9323 49.282  242.200 242.200 30.018   4.6292  32.548   4.6292  -0.13  -0.24  0.14  -0.21  -2.264439      5.864618 
1 1 1 -11 7  30 o 128.474 2.2933 123.150 220.400 220.400 149.663  8.3040  181.733  8.3040  -1.68  -1.43  -0.07 -0.42  -12.48137      4.586645 
1 1 1 -11 7  31 o 223.646 2.4825 218.120 240.800 240.800 490.890  15.701  511.507  15.701  -0.26  -0.46  0.10  -0.16  -4.609253      4.965084 
1 1 1 -11 7  32 f 167.524 2.4781 163.238 357.800 357.800 275.702  11.740  286.726  11.740  0.25   -0.01  -0.10 0.01   -3.290344      4.956142 
1 1 1 -11 7  33 o 44.602  9.3420 18.294  0.0000  0.0000  20.951   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 7  34 o 122.860 3.0537 119.211 57.200  57.200  132.864  10.547  171.377  10.547  0.47   0.73   0.02  -0.05  -15.67369      6.107414 
1 1 1 -11 7  35 o 153.702 2.9876 149.809 54.600  54.600  228.264  12.981  246.352  12.981  0.11   0.15   0.01  -0.02  -5.883911      5.975166 
1 1 1 -11 7  36 o 74.230  4.2679 71.421  5.4000  5.4000  61.516   8.9244  50.063   8.9244  0.36   0.03   -0.06 -0.01  7.715073       8.535830 
1 1 1 -11 7  37 o 80.904  5.8104 75.484  0.0000  0.0000  66.146   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 7  38 o 123.700 6.0764 120.561 0.0000  0.0000  155.103  15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 7  39 o 137.921 5.8478 134.428 0.0000  0.0000  192.996  16.131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 7  40 o 98.224  7.9439 94.513  0.0000  0.0000  99.457   15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 7  41 o 108.891 9.3790 106.134 0.0000  0.0000  124.130  20.426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 7  42 o 55.294  15.050 51.520  0.0000  0.0000  36.079   17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 7  43 o 44.886  16.690 21.700  0.0000  0.0000  22.049   19.996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 7  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 7  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 8  1  o 391.672 3.5268 380.935 100.200 100.200 1682.08  38.943  1395.12  38.943  -1.14  6.34   0.75  0.28   36.63333       7.053676 
1 1 1 -11 8  2  f 299.940 3.8706 291.645 210.500 210.500 913.773  32.834  887.286  32.834  -0.24  -0.14  -0.05 -0.10  4.415375       7.741276 
1 1 1 -11 8  3  o 199.437 2.1838 192.083 40.000  40.000  411.954  12.313  384.036  12.313  1.80   1.51   -0.36 -2.04  6.999344       4.367538 
1 1 1 -11 8  4  o 648.091 7.0453 632.162 36.300  36.300  4250.35  129.141 4177.38  129.141 0.47   0.34   -0.20 -0.64  5.629639       14.09052 
1 1 1 -11 8  5  o 148.365 1.5887 139.758 354.200 354.200 246.304  6.6336  195.478  6.6336  7.96   -0.80  -3.44 0.70   17.12880       3.177452 
1 1 1 -11 8  6  f 156.868 1.7751 144.108 218.700 218.700 240.577  7.8745  251.745  7.8745  -0.98  -0.78  -0.46 -2.02  -3.559509      3.550229 
1 1 1 -11 8  7  f 590.408 6.7241 575.522 271.300 271.300 3605.94  112.247 3390.18  112.247 0.03   -1.08  0.21  0.01   18.27216       13.44817 
1 1 1 -11 8  8  o 258.751 2.4162 250.017 7.2000  7.2000  629.194  17.658  711.709  17.658  2.97   0.38   -0.66 -0.17  -15.94490      4.832385 
1 1 1 -11 8  9  o 463.116 4.0747 450.949 19.000  19.000  1911.35  53.117  2397.71  53.117  14.00  4.83   -1.89 -1.48  -52.50906      8.149343 
1 1 1 -11 8  10 o 181.389 2.1693 175.193 27.000  27.000  278.900  11.024  383.558  11.024  9.08   4.63   -1.34 -1.85  -28.84938      4.338593 
1 1 1 -11 8  11 o 241.586 2.1238 228.568 14.500  14.500  528.162  14.460  642.366  14.460  6.91   1.79   -1.45 -0.80  -23.63623      4.247687 
1 1 1 -11 8  12 o 341.392 2.7480 332.744 347.000 347.000 1172.63  26.535  1159.93  26.535  0.10   -0.02  -0.06 0.03   1.859253       5.496033 
1 1 1 -11 8  13 o 350.746 2.8191 341.754 359.800 359.800 1238.73  27.966  1223.69  27.966  0.29   -0.00  -0.28 0.00   2.143005       5.638107 
1 1 1 -11 8  14 o 150.872 1.5418 142.335 214.800 214.800 186.410  6.4905  273.077  6.4905  -15.45 -10.73 -1.48 -3.97  -28.72197      3.083641 
1 1 1 -11 8  15 o 308.288 2.9870 299.878 207.400 207.400 894.302  26.010  1010.18  26.010  -3.95  -2.04  -0.53 -0.75  -18.79318      5.974043 
1 1 1 -11 8  16 o 380.547 3.1959 370.431 39.800  39.800  1528.89  34.361  1373.26  34.361  2.99   2.49   -0.12 -0.63  20.44800       6.391716 
1 1 1 -11 8  17 o 208.933 1.9317 203.243 244.600 244.600 416.536  11.406  457.483  11.406  -1.11  -2.33  0.49  -0.61  -9.799118      3.863410 
1 1 1 -11 8  18 o 259.450 2.4264 253.773 85.300  85.300  656.063  17.801  691.665  17.801  0.17   2.00   1.13  -0.19  -6.861115      4.852791 
1 1 1 -11 8  19 o 175.227 1.6274 166.640 69.000  69.000  308.250  8.0654  306.102  8.0654  0.04   0.10   0.23  -0.21  0.6127930      3.254703 
1 1 1 -11 8  20 o 95.856  1.4518 92.011  256.300 256.300 103.704  3.9134  80.845   3.9134  -1.83  -7.51  3.58  -1.85  11.92403       2.903609 
1 1 1 -11 8  21 o 199.418 1.9376 194.351 188.900 188.900 398.257  10.929  397.733  10.929  -0.01  -0.00  -0.02 -0.01  0.1316223      3.875203 
1 1 1 -11 8  22 o 204.728 1.9533 200.139 202.400 202.400 422.788  11.311  416.202  11.311  -0.41  -0.17  -0.62 -0.62  1.608475       3.906636 
1 1 1 -11 8  23 o 277.134 2.4189 270.135 30.900  30.900  735.523  18.946  803.339  18.946  1.73   1.04   -0.18 -0.34  -12.23523      4.837720 
1 1 1 -11 8  24 o 197.573 2.0195 192.264 116.200 116.200 419.638  11.263  362.894  11.263  -2.30  4.69   1.00  1.30   14.36021       4.038935 
1 1 1 -11 8  25 o 200.277 1.9824 195.290 80.700  80.700  378.118  11.215  425.651  11.215  0.19   1.16   0.11  -0.04  -11.86688      3.964896 
1 1 1 -11 8  26 o 86.775  1.9956 81.364  65.900  65.900  85.331   4.8679  66.050   4.8679  1.55   3.47   0.96  -1.07  11.10955       3.991180 
1 1 1 -11 8  27 o 89.014  2.1429 82.523  173.100 173.100 76.693   5.3928  82.038   5.3928  -0.52  0.06   -0.39 0.10   -3.002403      4.285777 
1 1 1 -11 8  28 o 97.352  2.1893 92.197  188.900 188.900 87.287   6.0132  102.845  6.0132  -1.47  -0.23  -0.44 -0.14  -7.990585      4.378687 
1 1 1 -11 8  29 o 121.171 2.0333 116.259 193.500 193.500 144.461  6.9677  149.567  6.9677  -0.11  -0.03  -0.03 -0.02  -2.107124      4.066539 
1 1 1 -11 8  30 o 104.406 2.1852 99.987  70.800  70.800  102.177  6.4428  116.399  6.4428  0.30   0.87   0.19  -0.15  -6.810814      4.370434 
1 1 1 -11 8  31 o 58.935  3.6263 50.661  29.200  29.200  27.107   5.9178  43.620   5.9178  0.88   0.49   -0.06 -0.10  -14.00919      7.252676 
1 1 1 -11 8  32 o 94.950  3.1356 89.800  228.300 228.300 98.073   8.3994  83.183   8.3994  -0.41  -0.46  0.01  -0.12  7.840942       6.271226 
1 1 1 -11 8  33 f 138.236 2.8827 134.724 93.500  93.500  183.451  11.263  200.202  11.263  -0.03  0.42   0.09  0.01   -6.058868      5.765343 
1 1 1 -11 8  34 o 142.728 2.8295 139.150 189.400 189.400 191.946  11.406  217.383  11.406  -0.61  -0.10  -0.08 -0.03  -8.911011      5.659097 
1 1 1 -11 8  35 o 61.068  6.3691 54.123  0.0000  0.0000  37.702   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 8  36 o 104.299 3.1061 101.654 226.000 226.000 109.288  9.1630  109.575  9.1630  -0.00  -0.00  0.00  -0.05  -0.1372681     6.212174 
1 1 1 -11 8  37 o 111.298 6.1103 108.480 0.0000  0.0000  125.562  13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 8  38 o 107.589 5.9661 104.865 0.0000  0.0000  117.497  12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 8  39 f 54.845  13.655 50.871  0.0000  0.0000  33.932   14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 8  40 o 78.319  10.389 74.844  0.0000  0.0000  64.714   16.274  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 8  41 o 109.357 9.0118 106.588 0.0000  0.0000  125.562  19.710  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 8  42 o 31.400  13.918 22.363  0.0000  0.0000  -1.2408  17.419  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 8  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 8  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 8  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 9  1  o 257.827 2.8758 249.822 57.500  57.500  748.552  20.855  586.768  20.855  3.91   6.13   0.50  -1.07  31.37465       5.751601 
1 1 1 -11 9  2  o 349.072 6.2456 340.127 75.500  75.500  1374.55  61.325  1079.28  61.325  0.61   2.34   0.15  -0.08  42.29333       12.49115 
1 1 1 -11 9  3  o 323.213 3.2079 313.772 350.300 350.300 1157.26  29.207  939.544  29.207  7.24   -1.24  -1.07 0.38   33.68015       6.415855 
1 1 1 -11 9  4  f 118.354 1.5272 100.048 213.200 213.200 147.992  5.1065  132.434  5.1065  -0.94  -0.61  -0.19 -0.43  6.572655       3.054391 
1 1 1 -11 9  5  o 95.989  1.3705 81.841  291.300 291.300 109.718  3.6748  76.120   3.6748  1.51   -3.88  0.64  0.59   17.50087       2.741032 
1 1 1 -11 9  6  o 94.620  1.8062 79.008  211.400 211.400 106.854  4.7724  73.781   4.7724  -2.89  -1.77  -0.29 -0.56  17.47665       3.612467 
1 1 1 -11 9  7  o 96.625  1.4328 84.759  23.600  23.600  89.578   3.9134  97.262   3.9134  0.85   0.37   -0.57 -0.62  -3.975990      2.865653 
1 1 1 -11 9  8  o 279.082 2.5866 268.497 195.100 195.100 836.174  20.378  724.499  20.378  -1.96  -0.53  -0.18 -0.10  20.00745       5.173157 
1 1 1 -11 9  9  f 361.698 3.2610 352.252 1.8000  1.8000  1292.27  33.359  1327.02  33.359  0.66   0.02   -0.34 -0.02  -4.802795      6.522029 
1 1 1 -11 9  10 o 204.526 2.2195 191.198 19.900  19.900  410.475  12.838  426.653  12.838  0.33   0.12   -0.08 -0.06  -3.955093      4.439015 
1 1 1 -11 9  11 o 469.726 5.5021 457.859 206.700 206.700 2135.56  73.066  2293.28  73.066  -1.13  -0.57  -0.13 -0.17  -16.78940      11.00427 
1 1 1 -11 9  12 o 140.538 1.7529 133.370 250.800 250.800 197.100  6.9677  198.055  6.9677  -0.02  -0.05  0.18  -0.14  -0.3395844     3.505759 
1 1 1 -11 9  13 o 351.321 3.2085 341.877 37.700  37.700  1317.14  31.832  1157.07  31.832  5.65   4.37   -0.44 -1.70  22.78070       6.416963 
1 1 1 -11 9  14 o 84.308  1.4813 78.459  224.500 224.500 58.128   3.4839  85.378   3.4839  -3.98  -3.91  -0.02 -1.15  -16.16118      2.962571 
1 1 1 -11 9  15 o 252.293 2.6758 245.895 69.300  69.300  653.915  19.090  620.699  19.090  0.21   0.55   0.09  -0.08  6.582809       5.351655 
1 1 1 -11 9  16 o 177.606 1.7889 171.954 148.600 148.600 295.269  8.9721  336.598  8.9721  -3.04  1.86   -0.46 0.89   -11.63503      3.577844 
1 1 1 -11 9  17 o 183.766 1.8834 180.127 229.000 229.000 351.440  9.7834  324.619  9.7834  -2.44  -2.81  0.40  -2.84  7.297592       3.766762 
1 1 1 -11 9  18 o 153.365 1.6423 148.848 100.800 100.800 219.101  7.1109  252.126  7.1109  -0.85  4.45   1.68  0.67   -10.76685      3.284631 
1 1 1 -11 9  19 o 107.364 1.4621 103.513 52.700  52.700  111.817  4.4383  118.881  4.4383  0.98   1.28   0.62  -2.24  -3.289368      2.924163 
1 1 1 -11 9  20 f 127.436 1.5252 123.508 158.200 158.200 173.620  5.4883  151.715  5.4883  -1.82  0.73   -0.37 0.35   8.594635       3.050480 
1 1 1 -11 9  21 o 105.204 1.3819 96.570  78.200  78.200  118.642  4.1043  103.084  4.1043  0.38   1.80   0.53  -0.23  7.394226       2.763715 
1 1 1 -11 9  22 o 344.448 2.9447 336.475 118.400 118.400 1218.92  28.682  1159.36  28.682  -1.53  2.83   1.29  1.97   8.645660       5.889458 
1 1 1 -11 9  23 o 209.334 2.2331 204.180 247.300 247.300 428.944  13.220  448.750  13.220  -0.53  -1.26  0.78  -0.79  -4.730591      4.466274 
1 1 1 -11 9  24 o 70.772  2.2348 63.424  289.200 289.200 37.082   4.3429  65.191   4.3429  1.07   -3.06  0.28  0.22   -19.85930      4.469641 
1 1 1 -11 9  25 o 184.690 2.0099 180.061 283.500 283.500 342.516  10.499  340.511  10.499  0.01   -0.04  0.07  0.04   0.5426483      4.019785 
1 1 1 -11 9  26 f 137.802 2.1170 133.348 124.500 124.500 168.418  8.2085  213.184  8.2085  -2.98  4.32   0.48  1.25   -16.24258      4.234087 
1 1 1 -11 9  27 o 97.399  1.8733 86.410  264.700 264.700 100.507  5.1542  89.578   5.1542  -0.11  -1.18  0.52  -0.10  5.610321       3.746541 
1 1 1 -11 9  28 o 118.951 2.1292 115.454 128.600 128.600 115.588  7.0632  170.423  7.0632  -4.55  5.71   0.29  1.26   -23.04942      4.258353 
1 1 1 -11 9  29 o 105.342 2.2598 98.281  207.400 207.400 106.807  6.7291  115.588  6.7291  -0.17  -0.09  -0.02 -0.02  -4.167946      4.519532 
1 1 1 -11 9  30 o 158.847 2.2847 154.824 90.200  90.200  244.347  10.261  261.337  10.261  -0.00  0.10   0.01  0.00   -5.347839      4.569467 
1 1 1 -11 9  31 o 221.471 2.5753 215.954 248.800 248.800 484.256  16.131  499.146  16.131  -0.13  -0.35  0.15  -0.14  -3.361603      5.150632 
1 1 1 -11 9  32 o 154.589 2.3099 150.798 154.700 154.700 261.289  10.070  218.672  10.070  -1.57  0.74   -0.16 0.19   13.78413       4.619776 
1 1 1 -11 9  33 o 164.751 2.5809 160.605 300.100 300.100 272.123  12.026  272.457  12.026  0.00   -0.01  0.05  0.09   -0.1013794     5.161733 
1 1 1 -11 9  34 o 114.693 2.8395 111.686 317.400 317.400 111.054  9.1153  155.008  9.1153  1.40   -1.29  -0.01 0.18   -19.16154      5.678980 
1 1 1 -11 9  35 o 93.627  3.5431 90.826  340.300 340.300 80.606   9.3539  96.450   9.3539  0.72   -0.26  -0.14 0.12   -8.461472      7.086133 
1 1 1 -11 9  36 o 132.191 5.1987 128.843 0.0000  0.0000  176.484  13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 9  37 o 108.996 6.1299 105.147 0.0000  0.0000  120.694  13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 9  38 o 119.931 5.7899 116.896 0.0000  0.0000  146.131  13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 9  39 o 66.035  13.039 63.565  0.0000  0.0000  48.631   16.608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 9  40 o 58.615  12.282 55.889  0.0000  0.0000  38.657   13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 9  41 o 33.018  14.876 28.435  0.0000  0.0000  -3.5793  20.712  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 9  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 9  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 9  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 10 1  o 214.128 2.3568 205.352 261.600 261.600 445.600  14.269  472.134  14.269  -0.22  -1.50  0.75  -0.23  -6.195938      4.713637 
1 1 1 -11 10 2  o 441.097 5.0108 429.686 211.200 211.200 2104.34  62.375  1802.92  62.375  -3.42  -2.07  -0.21 -0.40  34.16763       10.02169 
1 1 1 -11 10 3  o 271.605 2.7964 260.202 278.500 278.500 760.006  21.476  716.911  21.476  0.13   -0.90  0.19  0.06   7.933350       5.592885 
1 1 1 -11 10 4  o 182.246 1.9082 170.174 246.700 246.700 344.425  9.8312  320.324  9.8312  -0.08  -0.19  0.01  -0.01  6.612122       3.816336 
1 1 1 -11 10 5  o 190.196 2.0734 181.113 103.500 103.500 329.869  11.120  395.442  11.120  -1.47  6.12   1.40  0.71   -17.23825      4.146828 
1 1 1 -11 10 6  o 241.538 2.5150 232.817 232.900 232.900 577.032  17.181  590.633  17.181  -0.29  -0.38  0.11  -0.38  -2.815567      5.029921 
1 1 1 -11 10 7  o 267.295 2.5089 260.393 206.700 206.700 754.709  18.946  676.298  18.946  -2.18  -1.10  -0.23 -0.31  14.66739       5.017785 
1 1 1 -11 10 8  o 156.606 1.7355 145.432 109.000 109.000 254.417  7.6836  236.425  7.6836  -0.27  0.78   0.17  0.13   5.744354       3.471038 
1 1 1 -11 10 9  o 78.867  1.8078 59.355  142.500 142.500 70.298   4.0088  54.644   4.0088  -3.80  2.91   -0.65 2.41   9.923996       3.615660 
1 1 1 -11 10 10 o 110.263 1.5457 102.355 329.500 329.500 123.414  4.8201  119.835  4.8201  0.12   -0.07  -0.04 0.07   1.623085       3.091368 
1 1 1 -11 10 11 o 177.401 1.9762 171.584 92.700  92.700  347.002  9.8789  284.340  9.8789  -0.20  4.17   0.64  0.06   17.66100       3.952307 
1 1 1 -11 10 12 o 190.582 2.1117 184.682 344.900 344.900 412.288  11.311  317.699  11.311  8.97   -2.43  -1.45 0.85   24.81592       4.223313 
1 1 1 -11 10 13 o 220.805 2.1478 214.924 334.000 334.000 500.578  13.410  475.379  13.410  1.55   -0.75  -0.68 0.87   5.706009       4.295647 
1 1 1 -11 10 14 o 258.155 2.4124 251.621 158.500 158.500 650.145  17.610  684.220  17.610  -1.09  0.43   -0.31 0.29   -6.599686      4.824746 
1 1 1 -11 10 15 o 240.018 2.2917 234.564 280.800 280.800 576.698  15.558  576.555  15.558  0.00   -0.01  0.87  0.34   0.2983093E-01  4.583485 
1 1 1 -11 10 16 o 421.170 3.4784 410.371 9.6000  9.6000  1729.95  41.424  1827.07  41.424  2.18   0.37   -0.68 -0.24  -11.52960      6.956754 
1 1 1 -11 10 17 o 156.012 1.5683 147.281 346.100 346.100 240.768  6.9200  246.304  6.9200  0.32   -0.08  -0.30 0.16   -1.774216      3.136567 
1 1 1 -11 10 18 o 268.667 2.2912 261.022 180.600 180.600 779.716  17.372  667.755  17.372  -7.86  -0.09  -1.81 -0.04  20.83630       4.582355 
1 1 1 -11 10 19 o 42.392  2.8319 32.670  267.800 267.800 12.313   3.2452  24.769   3.2452  -0.16  -4.25  1.37  -0.10  -14.69127      5.663775 
1 1 1 -11 10 20 f 86.922  1.4753 78.498  154.700 154.700 75.786   3.6270  75.404   3.6270  -0.04  0.02   -0.23 0.28   0.2196121      2.950579 
1 1 1 -11 10 21 o 168.419 1.6854 163.840 63.400  63.400  301.330  8.0176  266.921  8.0176  1.33   2.65   0.56  -0.75  10.21530       3.370852 
1 1 1 -11 10 22 o 88.061  1.6484 78.559  260.300 260.300 75.165   4.1043  80.081   4.1043  -0.03  -0.16  0.03  -0.01  -2.791023      3.296881 
1 1 1 -11 10 23 o 225.350 2.3441 219.229 95.000  95.000  461.396  14.890  558.181  14.890  -0.45  5.09   0.77  0.14   -21.47429      4.688135 
1 1 1 -11 10 24 o 66.516  2.1584 54.271  342.500 342.500 46.674   4.0565  41.997   4.0565  0.46   -0.15  -0.20 0.14   3.515656       4.316878 
1 1 1 -11 10 25 o 146.036 1.8834 141.058 95.800  95.800  210.988  7.7790  215.999  7.7790  -0.08  0.78   2.40  0.49   -1.715683      3.766798 
1 1 1 -11 10 26 o 43.698  4.1259 28.811  171.100 171.100 12.695   4.6770  27.632   4.6770  -2.64  0.41   -0.56 0.18   -17.58342      8.251758 
1 1 1 -11 10 27 o 21.021  7.3921 11.598  0.0000  0.0000  3.9134   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 10 28 o 244.630 2.5584 238.318 201.900 201.900 551.881  17.658  649.429  17.658  -2.81  -1.13  -0.25 -0.24  -19.93791      5.116791 
1 1 1 -11 10 29 o 147.077 2.0668 143.237 116.000 116.000 245.874  8.5426  189.274  8.5426  -2.41  4.93   0.73  0.94   19.24187       4.133520 
1 1 1 -11 10 30 o 45.113  4.0889 19.800  148.700 148.700 22.335   5.2019  18.708   5.2019  -0.40  0.24   -0.17 0.33   4.019924       8.177855 
1 1 1 -11 10 31 f 170.203 2.5920 166.001 326.200 326.200 270.930  12.456  310.827  12.456  2.63   -1.76  -0.47 1.14   -11.72049      5.184032 
1 1 1 -11 10 32 o 210.261 3.0256 205.095 170.200 170.200 451.422  17.992  436.914  17.992  -0.62  0.11   -0.61 0.22   3.450027       6.051297 
1 1 1 -11 10 33 o 28.906  9.9163 13.483  0.0000  0.0000  7.9222   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 10 34 o 96.358  3.2232 92.656  287.100 287.100 96.498   8.7812  90.533   8.7812  0.05   -0.16  0.05  0.03   3.095482       6.446421 
1 1 1 -11 10 35 o 42.087  9.4215 37.754  0.0000  0.0000  18.994   7.7313  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 10 36 o 89.480  6.3735 85.638  0.0000  0.0000  81.465   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 10 37 o 133.502 5.3979 130.121 0.0000  0.0000  180.779  14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 10 38 o 126.639 5.9542 123.434 0.0000  0.0000  163.359  15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 10 39 f 43.162  14.336 37.263  0.0000  0.0000  20.808   14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 10 40 o 25.167  11.524 10.761  0.0000  0.0000  -6.7291  13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 10 41 o 44.995  16.180 27.562  0.0000  0.0000  23.051   18.612  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 10 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 10 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 11 1  o 277.333 2.8054 270.533 61.200  61.200  788.736  22.001  751.463  22.001  0.42   0.76   0.14  -0.22  6.719757       5.610700 
1 1 1 -11 11 2  o 263.058 3.0033 253.855 205.400 205.400 717.866  22.335  668.328  22.335  -0.43  -0.20  -0.03 -0.03  9.415741       6.006562 
1 1 1 -11 11 3  o 201.677 2.2207 195.615 311.400 311.400 457.435  12.599  359.553  12.599  5.98   -6.78  0.22  1.71   24.26698       4.441489 
1 1 1 -11 11 4  o 62.363  1.3815 51.075  215.200 215.200 48.631   2.3862  30.257   2.3862  -2.92  -2.06  -0.19 -0.52  14.73138       2.762976 
1 1 1 -11 11 5  o 73.742  1.5119 67.470  265.200 265.200 71.395   3.0543  39.706   3.0543  -0.54  -6.50  0.89  -0.15  21.48613       3.023864 
1 1 1 -11 11 6  o 154.386 1.6831 149.799 301.400 301.400 237.714  7.3495  239.193  7.3495  0.06   -0.09  0.25  0.49   -0.4791260     3.366168 
1 1 1 -11 11 7  o 261.341 2.5705 254.330 354.600 354.600 662.649  18.994  705.028  18.994  1.91   -0.18  -0.78 0.15   -8.108002      5.141085 
1 1 1 -11 11 8  o 100.077 1.3399 93.810  250.900 250.900 87.955   3.7702  113.201  3.7702  -1.21  -3.50  0.63  -0.50  -12.61334      2.679820 
1 1 1 -11 11 9  o 193.943 2.1581 189.007 62.800  62.800  367.428  11.836  385.515  11.836  0.10   0.20   0.02  -0.02  -4.663071      4.316119 
1 1 1 -11 11 10 o 241.471 2.4677 235.489 151.500 151.500 564.003  16.847  603.662  16.847  -1.26  0.68   -0.23 0.35   -8.211884      4.935389 
1 1 1 -11 11 11 o 34.676  2.9779 31.864  337.500 337.500 26.582   2.1953  3.1498   2.1953  8.82   -3.66  -0.93 0.93   33.74432       5.955823 
1 1 1 -11 11 12 o 45.672  2.1061 29.893  280.000 280.000 21.285   2.7203  20.474   2.7203  0.02   -0.13  0.23  0.08   0.8881836      4.212165 
1 1 1 -11 11 13 o 64.947  1.8280 60.156  29.500  29.500  47.295   3.3407  37.416   3.3407  1.77   1.00   -0.40 -0.66  7.605350       3.655916 
1 1 1 -11 11 14 o 116.800 2.1243 110.272 331.400 331.400 118.356  6.9677  156.058  6.9677  2.94   -1.60  -0.28 0.43   -16.13960      4.248600 
1 1 1 -11 11 15 o 101.265 1.5634 96.223  314.600 314.600 80.463   4.3906  127.423  4.3906  8.45   -8.57  0.04  2.68   -23.18692      3.126861 
1 1 1 -11 11 16 o 171.439 2.0910 166.895 154.900 154.900 316.888  10.118  272.361  10.118  -1.74  0.82   -0.18 0.21   12.98608       4.181986 
1 1 1 -11 11 17 o 163.577 1.9291 159.725 172.600 172.600 271.741  8.9244  263.914  8.9244  -1.07  0.14   -2.36 0.63   2.392365       3.858123 
1 1 1 -11 11 18 o 347.945 2.9392 339.156 115.200 115.200 1188.76  28.921  1238.20  28.921  -0.38  0.81   0.17  0.21   -7.104858      5.878307 
1 1 1 -11 11 19 o 122.933 1.5382 117.821 253.200 253.200 157.442  5.3451  145.129  5.3451  -0.30  -1.00  0.39  -0.26  5.007927       3.076387 
1 1 1 -11 11 20 o 81.639  1.6784 66.091  326.500 326.500 72.302   3.8657  61.325   3.8657  1.26   -0.83  -0.22 0.52   6.722603       3.356714 
1 1 1 -11 11 21 o 27.474  3.9160 20.672  161.300 161.300 2.7203   3.1021  13.554   3.1021  -3.26  1.10   -0.65 0.49   -18.58489      7.831910 
1 1 1 -11 11 22 o 140.158 1.7697 133.794 208.700 208.700 196.385  7.0154  196.862  7.0154  -0.02  -0.01  -0.13 -0.20  -0.1702423     3.539350 
1 1 1 -11 11 23 o 29.053  4.6765 17.044  352.900 352.900 10.261   3.7702  7.4450   3.7702  0.60   -0.07  -0.49 0.12   4.704765       9.353038 
1 1 1 -11 11 24 o 101.446 1.8672 96.005  232.800 232.800 95.019   5.3451  111.340  5.3451  -0.44  -0.57  0.03  -0.09  -8.044502      3.734481 
1 1 1 -11 11 25 o 136.048 1.9971 129.480 5.3000  5.3000  181.686  7.6836  188.987  7.6836  0.09   0.01   -0.01 -0.00  -2.683548      3.994123 
1 1 1 -11 11 26 o 190.481 2.2167 185.691 318.500 318.500 344.997  11.931  382.270  11.931  0.55   -0.49  -0.01 0.07   -9.783768      4.433430 
1 1 1 -11 11 27 o 65.501  2.6325 60.551  155.000 155.000 56.362   4.7247  31.450   4.7247  -4.13  1.92   -0.64 0.76   19.01662       5.264910 
1 1 1 -11 11 28 o 280.650 3.0196 273.477 337.200 337.200 761.963  23.957  819.088  23.957  1.44   -0.61  -0.32 0.33   -10.17743      6.039148 
1 1 1 -11 11 29 o 128.665 2.2294 123.710 141.500 141.500 166.462  8.1131  165.316  8.1131  -0.08  0.06   -0.16 0.71   0.4450989      4.458762 
1 1 1 -11 11 30 o 102.809 2.5439 98.912  192.600 192.600 106.377  7.3972  105.661  7.3972  -0.05  -0.01  -0.34 -0.16  0.3481445      5.087732 
1 1 1 -11 11 31 o 89.850  3.0701 86.041  149.500 149.500 74.115   7.7790  88.480   7.7790  -0.69  0.41   -0.10 0.17   -7.993820      6.140164 
1 1 1 -11 11 32 o 90.539  3.1494 87.631  110.000 110.000 72.493   8.0176  93.062   8.0176  -0.59  1.62   0.36  0.30   -11.35925      6.298860 
1 1 1 -11 11 33 o 54.452  5.9160 47.277  0.0000  0.0000  30.018   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 11 34 o 60.876  5.4877 57.314  0.0000  0.0000  37.511   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 11 35 o 82.126  5.4914 77.134  0.0000  0.0000  68.341   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 11 36 o 156.968 5.5791 152.994 0.0000  0.0000  250.217  17.515  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 11 37 o 27.237  11.290 23.778  0.0000  0.0000  3.1498   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 11 38 o 81.463  8.2896 78.319  0.0000  0.0000  69.200   13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 11 39 o 32.538  13.811 24.485  0.0000  0.0000  4.1997   15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 11 40 o 29.200  12.986 22.210  0.0000  0.0000  -1.8135  15.319  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 11 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 11 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 12 1  o 72.849  1.2973 29.603  123.700 123.700 51.828   2.6725  54.358   2.6725  -0.11  0.17   0.05  0.12   -1.736038      2.594645 
1 1 1 -11 12 2  o 52.099  1.9932 41.292  235.700 235.700 31.498   2.9112  23.146   2.9112  -1.82  -2.67  0.68  -1.73  8.015228       3.986403 
1 1 1 -11 12 3  o 88.577  1.4437 78.964  78.300  78.300  65.955   3.5793  92.107   3.5793  1.27   6.10   1.56  -0.68  -14.76282      2.887314 
1 1 1 -11 12 4  o 134.431 1.6571 128.638 37.100  37.100  177.056  6.2996  184.597  6.2996  0.19   0.15   -0.02 -0.07  -2.804550      3.314108 
1 1 1 -11 12 5  o 391.626 3.5779 381.603 280.300 280.300 1595.99  39.611  1479.78  39.611  0.37   -2.03  0.37  0.14   14.83661       7.155877 
1 1 1 -11 12 6  f 102.029 1.5547 95.139  228.400 228.400 102.130  4.4861  106.186  4.4861  -0.39  -0.44  0.10  -0.85  -1.987930      3.109483 
1 1 1 -11 12 7  o 83.356  1.2807 73.828  253.100 253.100 62.328   3.0066  77.074   3.0066  -0.29  -0.96  0.10  -0.07  -8.845619      2.561300 
1 1 1 -11 12 8  o 98.432  1.4435 90.608  9.3000  9.3000  105.041  4.0088  89.149   4.0088  1.37   0.23   -0.27 -0.09  8.072632       2.887093 
1 1 1 -11 12 9  o 69.822  1.3206 62.283  283.600 283.600 40.470   2.5771  57.842   2.5771  1.32   -5.46  1.67  0.86   -12.43995      2.641209 
1 1 1 -11 12 10 o 204.953 2.1704 199.503 120.400 120.400 387.520  12.551  454.810  12.551  -1.21  2.06   0.13  0.23   -16.41617      4.340791 
1 1 1 -11 12 11 o 209.134 2.2751 203.473 99.700  99.700  499.957  13.363  379.884  13.363  -1.54  9.05   1.23  0.43   28.70738       4.550168 
1 1 1 -11 12 12 o 203.280 2.1665 198.136 343.700 343.700 418.063  12.456  409.282  12.456  0.05   -0.01  -0.01 0.00   2.159897       4.332991 
1 1 1 -11 12 13 o 61.494  1.7371 53.160  181.700 181.700 42.284   3.0066  33.645   3.0066  -0.49  -0.02  -0.06 -0.00  7.023529       3.474224 
1 1 1 -11 12 14 o 223.013 2.3840 217.510 157.800 157.800 512.127  15.033  484.161  15.033  -0.94  0.38   -0.26 0.26   6.270096       4.767943 
1 1 1 -11 12 15 o 327.174 3.2342 319.262 71.400  71.400  1048.45  29.923  1098.56  29.923  0.60   1.79   0.91  -0.69  -7.658051      6.468462 
1 1 1 -11 12 16 o 165.899 1.8729 161.416 14.900  14.900  262.960  8.7812  288.301  8.7812  1.75   0.46   -0.58 -0.33  -7.637634      3.745781 
1 1 1 -11 12 17 o 86.769  2.0246 77.181  290.100 290.100 79.508   4.9633  71.348   4.9633  0.51   -1.38  0.92  0.78   4.702621       4.049211 
1 1 1 -11 12 18 o 108.403 1.8835 103.396 133.800 133.800 115.922  5.7746  119.358  5.7746  -0.15  0.16   0.01  0.23   -1.584892      3.767057 
1 1 1 -11 12 19 o 235.202 2.1362 229.147 12.200  12.200  601.085  14.174  508.739  14.174  8.00   1.73   -2.05 -0.93  19.63118       4.272406 
1 1 1 -11 12 20 o 286.262 2.4723 279.103 196.100 196.100 777.903  19.996  865.094  19.996  -3.54  -1.03  -0.72 -0.45  -15.22943      4.944635 
1 1 1 -11 12 21 f 82.594  1.9234 72.428  226.400 226.400 63.903   4.4861  72.827   4.4861  -1.29  -1.35  0.07  -1.43  -5.402565      3.846786 
1 1 1 -11 12 22 f 174.702 1.9801 170.203 97.700  97.700  310.207  9.7834  300.948  9.7834  -0.07  0.54   0.50  0.14   2.649796       3.960185 
1 1 1 -11 12 23 o 99.832  1.9775 94.135  355.700 355.700 98.741   5.5837  100.841  5.5837  0.32   -0.02  -1.12 0.17   -1.051704      3.955098 
1 1 1 -11 12 24 o 82.033  1.9691 77.706  158.200 158.200 77.361   4.5338  58.080   4.5338  -3.29  1.31   -0.81 0.77   11.75168       3.938238 
1 1 1 -11 12 25 o 72.856  2.7949 67.404  17.400  17.400  39.086   5.5837  69.534   5.5837  5.97   1.87   -1.33 -0.93  -20.89608      5.589723 
1 1 1 -11 12 26 o 79.633  2.4315 76.997  53.700  53.700  48.440   5.3451  80.701   5.3451  0.86   1.17   0.02  -0.08  -20.25626      4.863094 
1 1 1 -11 12 27 o 40.791  4.8945 16.032  18.400  18.400  2.8157   5.5360  35.793   5.5360  0.94   0.31   -0.02 -0.01  -37.80820      9.788927 
1 1 1 -11 12 28 o 148.543 2.2264 144.944 319.500 319.500 221.869  9.3539  220.438  9.3539  0.09   -0.08  -0.15 0.95   0.4819183      4.452739 
1 1 1 -11 12 29 o 131.325 2.2384 127.837 200.300 200.300 150.140  8.2563  197.291  8.2563  -2.73  -1.01  -0.30 -0.26  -17.95220      4.476804 
1 1 1 -11 12 30 o 42.960  6.8875 38.062  0.0000  0.0000  18.708   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 12 31 o 104.114 2.9767 99.108  185.100 185.100 98.550   8.7335  120.074  8.7335  -1.10  -0.10  -0.22 -0.04  -10.33651      5.953455 
1 1 1 -11 12 32 o 90.097  3.2287 86.288  63.200  63.200  88.337   8.2085  75.547   8.2085  0.10   0.20   0.01  -0.02  7.097946       6.457325 
1 1 1 -11 12 33 o 87.186  3.4589 84.173  352.100 352.100 100.745  8.2563  56.028   8.2563  0.94   -0.13  -0.03 0.01   25.64494       6.917779 
1 1 1 -11 12 34 o 35.326  9.8399 28.588  0.0000  0.0000  13.458   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 12 35 o 46.336  10.755 41.593  0.0000  0.0000  23.528   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 12 36 o 106.073 5.3090 103.386 0.0000  0.0000  114.442  11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 12 37 o 41.419  12.435 37.053  0.0000  0.0000  19.328   11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 12 38 o 82.059  8.3748 74.546  0.0000  0.0000  70.536   13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 12 39 o 28.978  12.738 17.105  0.0000  0.0000  0.0000   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 12 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 13 1  f 129.950 1.5858 124.915 99.100  99.100  159.971  5.8223  178.202  5.8223  -0.34  2.10   0.87  0.29   -7.014465      3.171616 
1 1 1 -11 13 2  o 57.442  1.6654 46.569  245.900 245.900 39.277   2.6725  27.298   2.6725  -1.31  -2.92  0.64  -0.72  10.42678       3.330835 
1 1 1 -11 13 3  o 192.496 2.1418 186.841 123.500 123.500 348.577  11.645  393.962  11.645  -1.89  2.86   0.40  0.94   -11.78870      4.283527 
1 1 1 -11 13 4  f 63.698  1.4989 41.260  274.100 274.100 34.123   2.6725  47.629   2.6725  0.05   -0.75  0.05  0.01   -10.60146      2.997772 
1 1 1 -11 13 5  o 171.038 2.4370 165.319 282.900 282.900 287.681  11.788  298.228  11.788  0.08   -0.33  0.15  0.07   -3.083237      4.873935 
1 1 1 -11 13 6  o 86.456  1.4505 66.865  254.900 254.900 66.957   3.5316  83.040   3.5316  -1.32  -4.89  2.66  -1.55  -9.301254      2.900980 
1 1 1 -11 13 7  o 96.919  1.5188 92.748  310.700 310.700 76.549   4.1043  113.201  4.1043  6.45   -7.51  0.44  2.88   -18.90866      3.037540 
1 1 1 -11 13 8  o 114.635 2.3414 109.759 69.200  69.200  136.157  7.5881  127.089  7.5881  0.47   1.24   1.16  -1.04  3.954979       4.682708 
1 1 1 -11 13 9  o 274.164 2.8003 267.159 349.300 349.300 746.739  21.714  759.529  21.714  0.33   -0.06  -0.30 0.12   -2.332550      5.600619 
1 1 1 -11 13 10 o 123.974 1.5662 118.944 273.600 273.600 160.401  5.4883  147.324  5.4883  0.06   -0.97  0.36  0.05   5.273849       3.132453 
1 1 1 -11 13 11 o 45.170  1.9155 40.533  293.000 293.000 22.955   2.4339  18.040   2.4339  0.76   -1.80  1.07  1.11   5.441154       3.830921 
1 1 1 -11 13 12 o 172.525 1.9476 166.323 66.100  66.100  262.292  9.4494  335.882  9.4494  3.64   8.23   1.45  -1.60  -21.32753      3.895173 
1 1 1 -11 13 13 o 122.120 1.7627 117.784 317.000 317.000 166.128  6.0610  133.293  6.0610  3.00   -2.79  -0.08 1.06   13.44340       3.525441 
1 1 1 -11 13 14 o 114.359 1.6534 105.698 227.900 227.900 136.014  5.3451  125.848  5.3451  -0.66  -0.73  0.05  -0.53  4.444435       3.306867 
1 1 1 -11 13 15 o 176.995 2.2123 172.385 59.600  59.600  322.185  11.072  305.386  11.072  0.34   0.58   0.13  -0.24  4.745575       4.424520 
1 1 1 -11 13 16 o 134.962 1.8767 129.709 22.400  22.400  208.888  7.1109  157.585  7.1109  3.09   1.27   -0.26 -0.26  19.00665       3.753455 
1 1 1 -11 13 17 o 190.573 2.1873 186.028 86.500  86.500  371.484  11.788  355.974  11.788  0.05   0.84   0.56  -0.07  4.069397       4.374540 
1 1 1 -11 13 18 o 76.209  2.4314 70.875  203.100 203.100 43.906   5.1065  74.450   5.1065  -4.15  -1.77  -0.50 -0.52  -20.03922      4.862882 
1 1 1 -11 13 19 o 177.194 2.2105 172.687 286.100 286.100 302.189  11.072  326.910  11.072  0.29   -1.00  0.25  0.16   -6.975693      4.420925 
1 1 1 -11 13 20 o 59.204  2.0432 53.013  131.100 131.100 44.479   3.3407  26.821   3.3407  -1.54  1.77   0.04  0.31   14.91282       4.086320 
1 1 1 -11 13 21 o 82.339  1.8498 76.003  346.700 346.700 61.946   4.2952  74.068   4.2952  1.20   -0.28  -0.29 0.15   -7.360985      3.699659 
1 1 1 -11 13 22 o 68.459  2.3831 65.006  173.100 173.100 53.642   4.5815  40.709   4.5815  -2.46  0.30   -1.06 0.26   9.445934       4.766118 
1 1 1 -11 13 23 o 193.105 2.1320 188.147 56.100  56.100  373.393  11.645  373.632  11.645  0.01   0.01   0.17  -0.41  -0.6178284E-01 4.264016 
1 1 1 -11 13 24 o 222.131 2.3116 216.406 73.800  73.800  468.555  14.508  520.956  14.508  0.36   1.26   0.16  -0.10  -11.79509      4.623244 
1 1 1 -11 13 25 o 68.365  2.6542 61.650  108.000 108.000 41.615   5.1065  52.449   5.1065  -0.46  1.42   0.50  0.36   -7.923141      5.308344 
1 1 1 -11 13 26 o 129.971 2.1663 126.820 160.400 160.400 149.997  7.9222  189.751  7.9222  -4.02  1.43   -0.91 0.74   -15.29353      4.332536 
1 1 1 -11 13 27 o 139.064 2.3448 135.447 173.500 173.500 182.640  9.2107  205.595  9.2107  -1.01  0.11   -0.23 0.05   -8.253525      4.689651 
1 1 1 -11 13 28 o 198.354 2.4912 193.326 208.600 208.600 360.746  13.935  430.471  13.935  -2.40  -1.31  -0.22 -0.34  -17.57588      4.982465 
1 1 1 -11 13 29 o 23.916  8.7330 12.875  0.0000  0.0000  4.8201   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 13 30 o 41.680  7.9008 32.725  0.0000  0.0000  18.326   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 13 31 o 59.500  5.4140 53.615  0.0000  0.0000  35.841   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 13 32 o 102.521 3.0854 99.700  7.9000  7.9000  97.596   8.9244  114.776  8.9244  1.48   0.21   -0.53 -0.15  -8.379066      6.170751 
1 1 1 -11 13 33 o 33.741  9.9863 25.460  0.0000  0.0000  12.170   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 13 34 o 104.269 5.3551 100.608 0.0000  0.0000  110.529  11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 13 35 o 44.782  10.772 38.838  0.0000  0.0000  22.287   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 13 36 o 114.981 5.8938 112.069 0.0000  0.0000  135.346  13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 13 37 o 23.865  10.884 16.629  0.0000  0.0000  -5.5360  11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 13 38 o 65.742  9.1830 60.833  0.0000  0.0000  46.101   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 13 39 o 53.215  13.043 48.836  0.0000  0.0000  33.455   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 14 1  o 273.329 3.0065 266.431 7.4000  7.4000  740.821  23.242  757.047  23.242  0.27   0.03   -0.14 -0.04  -2.968231      6.012908 
1 1 1 -11 14 2  o 102.853 1.3829 94.991  343.300 343.300 95.830   4.0088  116.351  4.0088  2.74   -0.82  -0.70 0.46   -9.976059      2.765778 
1 1 1 -11 14 3  o 84.545  1.5799 68.298  136.900 136.900 86.428   3.7225  58.032   3.7225  -3.29  3.08   -0.05 0.78   16.79333       3.159845 
1 1 1 -11 14 4  o 45.497  2.3047 41.148  279.900 279.900 9.0199   2.4817  37.225   2.4817  2.36   -13.52 2.51  0.90   -30.99666      4.609496 
1 1 1 -11 14 5  o 329.372 3.3503 321.117 88.400  88.400  1089.25  31.212  1087.06  31.212  0.00   0.04   0.28  -0.02  0.3332520      6.700596 
1 1 1 -11 14 6  o 243.961 2.6514 237.297 258.400 258.400 567.248  18.278  626.092  18.278  -0.62  -3.01  0.92  -0.39  -12.06007      5.302716 
1 1 1 -11 14 7  o 171.814 1.8873 167.437 325.500 325.500 310.445  9.1630  280.904  9.1630  0.47   -0.32  -0.02 0.05   8.596863       3.774621 
1 1 1 -11 14 8  o 39.046  2.2718 32.487  93.200  93.200  10.213   2.3862  21.333   2.3862  -0.27  4.98   1.64  0.18   -14.23934      4.543665 
1 1 1 -11 14 9  o 155.925 1.8853 151.918 95.600  95.600  229.457  8.3040  257.710  8.3040  -0.18  1.78   0.45  0.09   -9.059692      3.770563 
1 1 1 -11 14 10 o 108.900 1.8959 104.068 272.700 272.700 153.194  5.6792  88.624   5.6792  0.89   -19.10 4.93  0.46   29.64687       3.791857 
1 1 1 -11 14 11 f 136.615 1.7359 131.133 169.700 169.700 168.180  6.6814  206.407  6.6814  -1.35  0.24   -0.10 0.04   -13.99074      3.471837 
1 1 1 -11 14 12 o 91.847  1.7331 87.071  140.800 140.800 68.770   4.4383  101.700  4.4383  -2.03  1.66   -0.05 0.24   -17.92626      3.466190 
1 1 1 -11 14 13 o 141.975 1.8547 138.290 244.500 244.500 195.239  7.4450  208.411  7.4450  -0.37  -0.77  0.25  -0.31  -4.638794      3.709444 
1 1 1 -11 14 14 o 153.388 1.9920 150.335 90.100  90.100  266.348  8.5903  206.645  8.5903  -0.01  8.34   2.26  0.00   19.46136       3.984068 
1 1 1 -11 14 15 o 150.616 1.9724 146.715 154.900 154.900 234.230  8.3994  220.104  8.3994  -0.53  0.25   -0.12 0.15   4.689514       3.944767 
1 1 1 -11 14 16 o 223.782 2.5641 218.116 295.400 295.400 457.053  16.178  548.541  16.178  2.73   -5.74  0.91  1.12   -20.44113      5.128106 
1 1 1 -11 14 17 o 199.787 2.4493 194.529 206.300 206.300 404.939  13.840  394.917  13.840  -0.35  -0.17  -0.21 -0.27  2.508194       4.898689 
1 1 1 -11 14 18 o 92.083  2.1268 86.493  4.1000  4.1000  81.560   5.5360  88.337   5.5360  0.32   0.02   -0.10 -0.01  -3.679726      4.253639 
1 1 1 -11 14 19 o 172.490 2.3482 168.126 104.300 104.300 291.165  11.454  305.052  11.454  -0.04  0.17   0.03  0.01   -4.025650      4.696316 
1 1 1 -11 14 20 o 163.245 2.2123 159.115 113.100 113.100 261.528  10.213  272.457  10.213  -0.19  0.45   0.23  0.24   -3.347366      4.424502 
1 1 1 -11 14 21 o 100.717 2.2449 96.577  146.200 146.200 101.175  6.3950  102.082  6.3950  -0.04  0.02   -0.06 0.14   -0.4501495     4.489787 
1 1 1 -11 14 22 o 57.337  2.5035 46.335  124.700 124.700 31.402   4.0565  34.552   4.0565  -0.17  0.25   0.07  0.19   -2.746754      5.007074 
1 1 1 -11 14 23 o 70.158  2.4796 65.046  102.400 102.400 41.377   4.8679  58.032   4.8679  -0.25  1.16   0.15  0.07   -11.87019      4.959242 
1 1 1 -11 14 24 o 146.940 2.1137 143.212 180.000 180.000 209.222  8.7812  223.683  8.7812  -0.19  -0.00  -0.02 -0.00  -4.920517      4.227490 
1 1 1 -11 14 25 o 100.133 2.1078 96.511  130.700 130.700 104.850  5.9655  96.259   5.9655  -0.05  0.06   0.00  0.00   4.289467       4.215551 
1 1 1 -11 14 26 o 68.671  2.6870 63.083  242.800 242.800 43.047   5.2019  51.876   5.2019  -0.18  -0.35  0.04  -0.05  -6.428444      5.374071 
1 1 1 -11 14 27 o 122.403 2.1273 118.556 96.400  96.400  161.641  7.3495  139.354  7.3495  -0.20  1.82   0.58  0.13   9.104012       4.254541 
1 1 1 -11 14 28 o 89.182  2.6506 86.205  19.400  19.400  68.866   6.6336  91.869   6.6336  0.43   0.15   -0.02 -0.01  -12.89673      5.301166 
1 1 1 -11 14 29 o 132.854 2.5295 129.613 295.600 295.600 169.182  9.4971  185.933  9.4971  0.38   -0.80  0.21  0.26   -6.304337      5.059029 
1 1 1 -11 14 30 f 97.613  2.5909 94.843  228.200 228.200 108.238  7.1109  84.233   7.1109  -1.32  -1.48  0.04  -0.38  12.29607       5.181859 
1 1 1 -11 14 31 o 92.806  2.5710 90.255  65.000  65.000  79.270   6.7291  94.446   6.7291  0.28   0.60   0.06  -0.07  -8.176315      5.141972 
1 1 1 -11 14 32 o 27.700  9.7204 20.622  0.0000  0.0000  7.3495   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 14 33 o 80.037  5.7839 77.743  0.0000  0.0000  65.382   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 14 34 f 48.857  9.3697 45.384  0.0000  0.0000  26.010   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 14 35 o 93.539  6.5561 90.891  0.0000  0.0000  90.103   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 14 36 o 57.678  9.1017 53.720  0.0000  0.0000  35.459   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 14 37 o 69.240  8.6501 65.030  0.0000  0.0000  50.826   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 15 1  o 285.576 3.0622 278.468 132.100 132.100 848.439  24.721  787.686  24.721  -1.49  1.65   0.08  0.77   10.63690       6.124303 
1 1 1 -11 15 2  o 120.972 1.5888 115.697 138.300 138.300 168.609  5.3928  125.848  5.3928  -4.31  3.83   -0.13 1.15   17.67389       3.177584 
1 1 1 -11 15 3  o 187.326 2.0988 182.656 211.100 211.100 348.290  11.120  354.447  11.120  -0.21  -0.13  -0.14 -0.26  -1.643234      4.197529 
1 1 1 -11 15 4  o 116.528 1.6167 111.226 340.200 340.200 153.385  5.2974  119.453  5.2974  2.01   -0.72  -0.18 0.15   14.55957       3.233411 
1 1 1 -11 15 5  o 167.657 2.0566 163.262 317.600 317.600 300.948  9.7357  262.578  9.7357  1.24   -1.14  -0.02 0.27   11.44302       4.113286 
1 1 1 -11 15 6  o 144.566 1.7957 139.808 326.600 326.600 235.423  7.3018  184.501  7.3018  5.52   -3.64  -0.64 1.50   17.61192       3.591431 
1 1 1 -11 15 7  o 198.231 3.4058 193.365 225.000 225.000 405.702  19.090  383.033  19.090  -0.55  -0.55  0.00  -0.36  5.717819       6.811572 
1 1 1 -11 15 8  o 84.972  1.6435 80.973  322.200 322.200 84.090   3.9134  61.325   3.9134  3.40   -2.64  -0.28 1.10   13.39520       3.287084 
1 1 1 -11 15 9  o 82.096  1.7470 73.618  37.600  37.600  67.243   4.0565  67.673   4.0565  0.04   0.03   -0.09 -0.34  -0.2615967     3.493992 
1 1 1 -11 15 10 o 126.561 1.7748 121.320 104.600 104.600 152.383  6.3473  168.466  6.3473  -0.04  0.14   0.01  0.00   -6.353882      3.549655 
1 1 1 -11 15 11 o 130.182 1.8579 125.793 219.800 219.800 156.296  6.8245  183.547  6.8245  -0.86  -0.72  -0.02 -0.13  -10.46626      3.715857 
1 1 1 -11 15 12 o 85.146  2.0252 81.736  145.400 145.400 77.886   4.8679  67.482   4.8679  -1.70  1.18   -0.51 1.34   6.109444       4.050410 
1 1 1 -11 15 13 o 56.403  2.5057 49.773  253.100 253.100 27.107   3.9611  37.034   3.9611  -0.46  -1.52  0.39  -0.26  -8.799683      5.011467 
1 1 1 -11 15 14 o 43.858  3.1246 38.995  326.700 326.700 13.506   3.7225  26.105   3.7225  3.11   -2.04  -0.48 1.11   -14.36366      6.249155 
1 1 1 -11 15 15 o 78.744  2.3607 69.265  109.700 109.700 66.193   5.2496  58.176   5.2496  -0.13  0.35   0.07  0.06   5.090927       4.721457 
1 1 1 -11 15 16 o 123.057 2.2494 118.609 123.600 123.600 147.324  7.8267  156.153  7.8267  -0.11  0.16   0.02  0.04   -3.587349      4.498822 
1 1 1 -11 15 17 o 140.517 2.1766 136.461 112.500 112.500 185.599  8.6381  210.368  8.6381  -0.44  1.05   0.18  0.18   -8.813416      4.353231 
1 1 1 -11 15 18 o 127.344 2.2935 123.243 323.100 323.100 168.705  8.2563  156.392  8.2563  1.16   -0.87  -0.39 1.34   4.834488       4.586971 
1 1 1 -11 15 19 o 51.689  4.2490 41.236  132.800 132.800 25.389   6.2041  28.491   6.2041  -0.17  0.18   0.01  0.19   -3.000706      8.498013 
1 1 1 -11 15 20 o 58.748  3.7790 53.262  320.300 320.300 41.186   6.2041  28.825   6.2041  0.45   -0.37  -0.01 0.07   10.51998       7.557929 
1 1 1 -11 15 21 o 29.744  6.9395 17.326  0.0000  0.0000  9.3062   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 15 22 o 15.270  6.9309 1.0056  0.0000  0.0000  -2.6248  4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 15 23 o 175.967 2.4643 171.437 330.100 330.100 310.254  12.265  311.209  12.265  0.03   -0.02  -0.11 0.19   -0.2712097     4.928609 
1 1 1 -11 15 24 f 122.234 2.9145 115.108 140.100 140.100 156.487  10.070  144.127  10.070  -0.25  0.21   -0.01 0.08   5.056084       5.828944 
1 1 1 -11 15 25 o 57.397  2.9970 53.841  199.000 199.000 41.043   4.7724  26.105   4.7724  -0.72  -0.25  -0.05 -0.04  13.01255       5.994078 
1 1 1 -11 15 26 o 29.155  7.5526 12.182  0.0000  0.0000  9.0199   4.4383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 15 27 o 54.102  4.6311 44.073  0.0000  0.0000  29.541   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 15 28 o 59.419  3.6268 50.879  192.200 192.200 22.812   5.7269  51.494   5.7269  -1.38  -0.30  -0.07 -0.03  -24.13554      7.253532 
1 1 1 -11 15 29 o 46.838  6.0626 40.837  0.0000  0.0000  22.335   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 15 30 o 50.748  6.0187 38.557  0.0000  0.0000  26.296   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 15 31 o 69.108  4.6268 64.942  0.0000  0.0000  48.392   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 15 32 o 33.191  9.0845 26.366  0.0000  0.0000  12.026   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 15 33 o 126.909 4.6442 123.696 0.0000  0.0000  163.455  11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 15 34 o 63.017  7.2703 58.593  0.0000  0.0000  41.377   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 15 35 o 35.612  12.775 20.270  0.0000  0.0000  13.267   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 16 1  o 108.109 1.6847 100.270 327.700 327.700 99.791   5.1065  135.536  5.1065  1.38   -0.87  -0.05 0.10   -16.53204      3.369423 
1 1 1 -11 16 2  o 226.287 2.5651 220.604 313.700 313.700 518.474  16.417  507.832  16.417  0.20   -0.21  0.01  0.22   2.351547       5.130259 
1 1 1 -11 16 3  o 63.993  1.6674 55.378  300.500 300.500 45.195   3.0066  36.986   3.0066  0.67   -1.13  0.23  0.41   6.413620       3.334779 
1 1 1 -11 16 4  o 87.699  1.6091 83.028  194.500 194.500 60.371   3.9134  95.591   3.9134  -4.93  -1.27  -0.61 -0.34  -20.08029      3.218102 
1 1 1 -11 16 5  o 218.994 2.5207 213.434 310.700 310.700 497.810  15.606  463.639  15.606  1.01   -1.17  0.09  0.57   7.801666       5.041317 
1 1 1 -11 16 6  o 63.666  1.7595 57.271  56.100  56.100  45.815   3.1498  35.650   3.1498  0.58   0.86   0.07  -0.18  7.983261       3.519023 
1 1 1 -11 16 7  o 159.794 2.7876 155.422 84.700  84.700  255.372  12.599  256.565  12.599  0.00   0.02   0.03  -0.01  -0.3733368     5.575275 
1 1 1 -11 16 8  o 182.139 2.1785 177.323 209.100 209.100 346.716  11.215  318.081  11.215  -1.34  -0.74  -0.30 -0.48  7.860596       4.357028 
1 1 1 -11 16 9  o 153.965 2.0849 149.428 313.200 313.200 223.730  9.0676  251.458  9.0676  0.98   -1.04  0.02  0.37   -9.004562      4.169762 
1 1 1 -11 16 10 o 213.059 2.3769 207.877 33.000  33.000  439.491  14.317  470.464  14.317  1.28   0.84   -0.29 -0.65  -7.268631      4.753721 
1 1 1 -11 16 11 o 64.379  2.2694 57.587  93.400  93.400  47.295   4.1043  36.127   4.1043  -0.12  1.95   0.77  0.09   8.673244       4.538760 
1 1 1 -11 16 12 o 161.759 2.0343 157.662 262.700 262.700 256.946  9.3062  267.207  9.3062  -0.03  -0.25  0.09  -0.02  -3.171600      4.068659 
1 1 1 -11 16 13 o 117.642 2.0977 114.771 221.900 221.900 129.380  6.9677  148.183  6.9677  -0.82  -0.74  -0.03 -0.28  -7.991760      4.195329 
1 1 1 -11 16 14 o 71.620  2.6145 67.699  221.700 221.700 38.561   5.1542  66.146   5.1542  -2.39  -2.13  -0.05 -0.47  -19.25766      5.229092 
1 1 1 -11 16 15 o 170.803 2.5716 166.528 287.000 287.000 309.443  12.408  276.132  12.408  0.51   -1.67  0.45  0.30   9.751419       5.143182 
1 1 1 -11 16 16 o 163.787 2.5858 159.536 163.600 163.600 267.207  11.979  270.930  11.979  -0.10  0.03   -0.13 0.08   -1.136383      5.171611 
1 1 1 -11 16 17 o 182.678 2.4619 177.861 256.600 256.600 359.696  12.695  310.588  12.695  -0.58  -2.45  0.51  -0.26  13.44113       4.923782 
1 1 1 -11 16 18 o 116.176 2.6188 111.638 96.900  96.900  126.469  8.5903  144.747  8.5903  -0.07  0.57   0.09  0.02   -7.866669      5.237532 
1 1 1 -11 16 19 o 91.195  2.8409 86.903  148.600 148.600 97.739   7.2541  70.441   7.2541  -1.12  0.69   -0.06 0.13   14.96696       5.681830 
1 1 1 -11 16 20 o 189.616 2.7509 184.809 354.500 354.500 348.768  14.747  373.775  14.747  0.31   -0.03  -0.04 0.01   -6.594254      5.501789 
1 1 1 -11 16 21 o 80.944  2.9352 76.815  120.200 120.200 74.259   6.6814  58.032   6.6814  -0.56  0.96   0.11  0.20   10.02306       5.870331 
1 1 1 -11 16 22 o 179.111 2.9584 174.585 149.700 149.700 328.819  14.985  316.936  14.985  -0.14  0.08   -0.02 0.04   3.317291       5.916779 
1 1 1 -11 16 23 o 82.332  3.4200 79.141  0.0000  0.0000  68.102   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 16 24 o 79.009  3.2618 75.767  0.0000  0.0000  62.709   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 16 25 o 75.049  3.8155 70.634  0.0000  0.0000  56.696   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 16 26 o 145.479 2.9164 141.773 212.900 212.900 199.009  11.979  228.360  11.979  -0.63  -0.41  -0.04 -0.08  -10.08752      5.832850 
1 1 1 -11 16 27 o 40.263  6.4007 34.387  0.0000  0.0000  16.560   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 16 28 o 44.266  5.4445 39.393  0.0000  0.0000  19.949   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 16 29 f 41.588  6.7706 37.176  0.0000  0.0000  17.801   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 16 30 o 50.484  6.1919 44.397  0.0000  0.0000  26.153   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 16 31 o 99.025  4.4820 96.518  0.0000  0.0000  99.457   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 16 32 f 94.061  6.1138 91.351  0.0000  0.0000  91.105   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 16 33 o 64.552  7.8368 55.157  0.0000  0.0000  43.715   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 17 1  f 138.716 1.9858 135.178 179.700 179.700 180.492  7.7790  205.309  7.7790  -0.53  0.00   -0.05 0.00   -8.945068      3.971552 
1 1 1 -11 17 2  o 112.217 1.8050 109.171 302.300 302.300 130.191  5.7269  122.031  5.7269  0.08   -0.12  0.01  0.02   3.636177       3.610080 
1 1 1 -11 17 3  o 75.704  1.7116 71.197  351.700 351.700 72.636   3.5793  43.906   3.5793  4.94   -0.72  -0.88 0.26   18.97511       3.423129 
1 1 1 -11 17 4  o 91.797  1.8619 87.115  292.600 292.600 92.012   4.8201  77.074   4.8201  0.43   -1.03  0.18  0.18   8.136192       3.723856 
1 1 1 -11 17 5  o 106.606 1.6814 101.817 80.100  80.100  122.699  5.0588  105.184  5.0588  0.02   0.14   0.00  -0.00  8.214691       3.362894 
1 1 1 -11 17 6  o 59.989  1.9516 51.129  257.400 257.400 40.565   3.2930  31.784   3.2930  -0.13  -0.58  0.09  -0.04  7.319004       3.903227 
1 1 1 -11 17 7  o 99.619  1.6947 95.800  340.600 340.600 83.374   4.7247  116.733  4.7247  5.21   -1.84  -1.12 0.90   -16.74341      3.389402 
1 1 1 -11 17 8  o 24.031  4.3418 14.244  262.300 262.300 3.4361   3.1021  8.5903   3.1021  -0.01  -0.08  0.00  -0.00  -9.405048      8.683509 
1 1 1 -11 17 9  o 164.622 2.1655 160.325 319.900 319.900 255.801  10.070  287.776  10.070  1.08   -0.91  -0.05 0.31   -9.711670      4.330948 
1 1 1 -11 17 10 o 181.528 2.3796 177.013 39.100  39.100  333.782  12.217  326.958  12.217  0.15   0.12   -0.03 -0.17  1.879761       4.759221 
1 1 1 -11 17 11 o 85.851  2.2925 80.704  183.800 183.800 54.024   5.3928  96.832   5.3928  -4.99  -0.33  -0.62 -0.08  -24.93198      4.585044 
1 1 1 -11 17 12 o 108.816 1.9694 103.466 266.300 266.300 117.019  6.0610  120.265  6.0610  -0.01  -0.11  0.08  -0.01  -1.491165      3.938816 
1 1 1 -11 17 13 o 149.942 2.3921 146.237 156.500 156.500 206.836  10.118  244.968  10.118  -1.97  0.86   -0.31 0.34   -12.71545      4.784180 
1 1 1 -11 17 14 o 158.736 2.2963 154.098 355.200 355.200 247.831  10.308  257.615  10.308  0.40   -0.03  -0.26 0.04   -3.081650      4.592627 
1 1 1 -11 17 15 o 106.802 2.7977 103.644 237.700 237.700 129.666  8.3994  100.411  8.3994  -0.91  -1.45  0.12  -0.26  13.69585       5.595460 
1 1 1 -11 17 16 o 78.822  3.4732 75.288  226.600 226.600 71.825   7.6836  53.976   7.6836  -0.46  -0.49  0.00  -0.08  11.32227       6.946499 
1 1 1 -11 17 17 o 118.089 2.5926 114.795 39.800  39.800  128.951  8.6381  151.667  8.6381  0.97   0.81   -0.05 -0.29  -9.618462      5.185297 
1 1 1 -11 17 18 o 171.950 2.4346 167.529 331.000 331.000 306.866  11.836  287.156  11.836  0.48   -0.27  -0.08 0.13   5.731323       4.869149 
1 1 1 -11 17 19 o 68.742  3.3877 64.840  244.000 244.000 46.817   6.5859  48.535   6.5859  -0.02  -0.03  0.01  -0.01  -1.249649      6.775406 
1 1 1 -11 17 20 o 120.112 2.6980 117.052 43.000  43.000  149.424  9.1630  140.929  9.1630  0.15   0.14   -0.00 -0.06  3.536232       5.396077 
1 1 1 -11 17 21 o 103.225 3.0591 100.470 241.900 241.900 102.559  8.9244  112.390  8.9244  -0.30  -0.57  0.18  -0.27  -4.762032      6.118265 
1 1 1 -11 17 22 o 157.740 3.2036 153.735 300.300 300.300 234.993  14.269  267.971  14.269  0.40   -0.68  0.05  0.09   -10.45311      6.407206 
1 1 1 -11 17 23 f 109.070 3.1950 106.257 71.100  71.100  137.493  9.7834  103.991  9.7834  0.42   1.23   0.10  -0.08  15.35818       6.390035 
1 1 1 -11 17 24 o 55.494  4.7729 52.810  0.0000  0.0000  31.164   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 17 25 o 31.951  8.2936 24.067  0.0000  0.0000  11.024   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 17 26 o 34.643  11.647 22.838  0.0000  0.0000  12.599   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 17 27 f 49.513  10.085 44.547  0.0000  0.0000  27.012   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 17 28 o 63.668  8.2829 56.069  0.0000  0.0000  42.427   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 17 29 o 88.740  4.2486 85.482  0.0000  0.0000  79.842   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 17 30 o 59.920  5.4558 56.874  0.0000  0.0000  36.748   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 17 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -11 18 1  o 113.900 1.7483 110.132 26.000  26.000  132.339  5.6314  127.566  5.6314  0.07   0.04   -0.01 -0.02  2.095009       3.496520 
1 1 1 -11 18 2  o 131.678 2.0875 127.848 310.300 310.300 195.573  7.7313  153.290  7.7313  2.22   -2.62  0.11  0.66   16.05566       4.174915 
1 1 1 -11 18 3  o 107.818 1.6974 104.488 269.100 269.100 129.189  5.1542  104.325  5.1542  -0.02  -1.02  0.10  -0.00  11.53066       3.394835 
1 1 1 -11 18 4  o 125.883 2.1369 122.647 233.600 233.600 145.749  7.5881  172.523  7.5881  -0.61  -0.83  0.04  -0.13  -10.63417      4.273808 
1 1 1 -11 18 5  o 114.919 1.9096 111.438 32.300  32.300  127.900  6.2041  136.825  6.2041  0.17   0.11   -0.02 -0.03  -3.882935      3.819103 
1 1 1 -11 18 6  o 114.971 1.9869 111.867 283.400 283.400 121.219  6.4428  144.222  6.4428  0.51   -2.13  0.61  0.31   -10.00380      3.973747 
1 1 1 -11 18 7  o 34.578  3.7352 25.402  124.400 124.400 18.183   3.3407  7.4450   3.3407  -0.19  0.27   0.00  0.01   15.94300       7.470500 
1 1 1 -11 18 8  o 153.400 2.1575 149.520 355.100 355.100 225.401  9.3539  246.734  9.3539  0.63   -0.05  -0.12 0.02   -6.953262      4.315062 
1 1 1 -11 18 9  o 61.073  2.4070 57.729  43.000  43.000  39.754   4.1520  35.173   4.1520  0.16   0.15   -0.00 -0.05  3.750820       4.813971 
1 1 1 -11 18 10 o 296.279 3.1279 288.850 65.900  65.900  853.641  26.201  913.248  26.201  0.49   1.10   0.19  -0.21  -10.05939      6.255794 
1 1 1 -11 18 11 o 121.451 2.3907 118.020 33.200  33.200  153.433  8.2085  142.790  8.2085  0.26   0.17   -0.03 -0.07  4.381401       4.781497 
1 1 1 -11 18 12 o 107.186 2.1467 103.720 244.300 244.300 125.276  6.4905  105.661  6.4905  -0.28  -0.57  0.05  -0.06  9.149757       4.293476 
1 1 1 -11 18 13 o 189.353 2.6397 184.567 96.300  96.300  344.043  14.126  377.068  14.126  -0.04  0.41   0.04  0.01   -8.720490      5.279429 
1 1 1 -11 18 14 o 68.988  2.5804 63.312  249.300 249.300 42.618   5.0110  53.356   5.0110  -0.05  -0.12  0.00  -0.00  -7.782417      5.160712 
1 1 1 -11 18 15 o 58.313  3.6299 54.172  256.400 256.400 44.240   5.8223  25.723   5.8223  -0.37  -1.52  0.20  -0.10  15.87706       7.259809 
1 1 1 -11 18 16 o 28.070  8.0160 22.954  0.0000  0.0000  8.3040   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 18 17 o 80.598  3.4557 76.436  210.000 210.000 78.077   7.7790  54.262   7.7790  -0.11  -0.06  -0.00 -0.00  14.77357       6.911416 
1 1 1 -11 18 18 o 56.716  3.5341 51.463  0.0000  0.0000  32.357   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 18 19 o 62.381  3.3662 56.089  0.0000  0.0000  39.134   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 18 20 o 103.393 3.1829 100.784 76.900  76.900  110.386  9.3062  105.613  9.3062  0.04   0.16   0.08  -0.04  2.307907       6.365737 
1 1 1 -11 18 21 o 51.198  7.2708 48.055  0.0000  0.0000  27.012   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 18 22 o 45.806  8.4974 37.461  0.0000  0.0000  22.526   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 18 23 o 36.031  10.731 31.462  0.0000  0.0000  14.222   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 18 24 o 107.114 4.2549 104.401 0.0000  0.0000  116.160  9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 18 25 o 161.901 4.8932 157.803 0.0000  0.0000  266.396  15.844  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 18 26 f 79.262  5.7802 75.455  0.0000  0.0000  64.428   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 18 27 o 20.479  9.3188 16.439  0.0000  0.0000  -4.0565  8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 18 28 o 54.356  11.705 50.030  0.0000  0.0000  33.789   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 19 1  o 43.979  2.6743 36.390  163.500 163.500 14.794   3.2452  24.721   3.2452  -0.78  0.23   -0.08 0.05   -11.28571      5.348660 
1 1 1 -11 19 2  o 126.949 2.1211 123.737 184.800 184.800 178.059  7.5881  146.131  7.5881  -0.44  -0.04  -0.02 -0.00  12.57487       4.242175 
1 1 1 -11 19 3  o 49.612  2.6233 44.735  189.500 189.500 23.098   3.6748  26.439   3.6748  -0.41  -0.07  -0.24 -0.08  -3.366844      5.246633 
1 1 1 -11 19 4  o 93.772  2.3642 90.511  12.300  12.300  80.654   6.2519  96.307   6.2519  0.85   0.19   -0.16 -0.07  -8.346550      4.728352 
1 1 1 -11 19 5  o 108.761 1.9529 105.454 118.800 118.800 135.393  5.9655  102.989  5.9655  -0.60  1.10   0.05  0.08   14.89720       3.905870 
1 1 1 -11 19 6  o 141.633 2.0738 137.946 204.700 204.700 208.363  8.3040  194.333  8.3040  -0.57  -0.26  -0.15 -0.18  4.953262       4.147697 
1 1 1 -11 19 7  o 90.894  2.1170 87.025  168.100 168.100 96.355   5.3928  70.488   5.3928  -2.90  0.61   -0.58 0.26   14.22884       4.234076 
1 1 1 -11 19 8  o 99.305  2.0755 96.447  268.800 268.800 104.754  5.8223  93.348   5.8223  -0.01  -0.45  0.09  -0.00  5.742958       4.151048 
1 1 1 -11 19 9  o 59.650  2.4942 54.147  214.000 214.000 38.418   4.1997  33.216   4.1997  -0.22  -0.15  -0.02 -0.05  4.360374       4.988442 
1 1 1 -11 19 10 o 55.688  2.6377 51.880  335.600 335.600 32.500   4.1520  29.923   4.1520  0.25   -0.12  -0.14 0.16   2.313873       5.275473 
1 1 1 -11 19 11 o 147.886 2.1155 144.149 158.800 158.800 203.018  8.8290  236.759  8.8290  -2.41  0.93   -0.47 0.43   -11.40778      4.230943 
1 1 1 -11 19 12 o 50.697  3.0942 41.563  212.700 212.700 21.810   4.3906  30.400   4.3906  -0.37  -0.24  -0.02 -0.04  -8.472206      6.188428 
1 1 1 -11 19 13 o 94.293  3.4228 90.472  162.800 162.800 74.736   9.0199  106.520  9.0199  -1.47  0.46   -0.14 0.09   -16.85396      6.845649 
1 1 1 -11 19 14 o 140.646 3.1988 137.061 293.600 293.600 175.290  12.647  225.926  12.647  0.68   -1.55  0.11  0.12   -18.00096      6.397510 
1 1 1 -11 19 15 o 38.072  9.3351 34.263  0.0000  0.0000  15.701   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 19 16 f 44.635  9.7834 40.520  0.0000  0.0000  21.714   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 19 17 f 52.928  7.8896 47.644  0.0000  0.0000  29.064   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 19 18 o 75.051  5.3415 72.394  0.0000  0.0000  57.317   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 19 19 o 25.984  9.1452 16.498  0.0000  0.0000  6.4428   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 19 20 o 144.093 4.0241 140.444 0.0000  0.0000  209.938  11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 19 21 o 30.086  10.187 20.663  0.0000  0.0000  9.2585   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 19 22 o 70.583  6.3219 65.970  0.0000  0.0000  51.256   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 19 23 o 89.441  5.4692 87.177  0.0000  0.0000  81.895   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 19 24 o 58.530  7.9907 52.132  0.0000  0.0000  35.984   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 19 25 o 44.477  10.775 37.186  0.0000  0.0000  22.430   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 20 1  o 96.047  2.1088 91.734  345.700 345.700 89.864   5.7269  95.496   5.7269  0.23   -0.06  -0.07 0.04   -2.931618      4.217666 
1 1 1 -11 20 2  o 24.401  6.3109 19.946  0.0000  0.0000  6.2996   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 20 3  o 124.304 2.2467 120.954 202.000 202.000 169.659  7.8745  141.550  7.8745  -1.90  -0.77  -0.31 -0.30  11.30672       4.493325 
1 1 1 -11 20 4  o 92.559  3.2277 88.224  345.600 345.600 84.042   8.4472  89.101   8.4472  0.17   -0.04  -0.07 0.04   -2.732712      6.455324 
1 1 1 -11 20 5  o 23.613  4.6108 17.867  0.0000  0.0000  5.8223   2.0999  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 20 6  o 70.271  3.7692 66.671  0.0000  0.0000  49.728   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 20 7  o 188.147 3.6526 183.383 0.0000  0.0000  356.403  13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 20 8  o 151.120 3.4580 147.293 0.0000  0.0000  229.839  10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 20 9  o 49.826  6.0343 45.792  0.0000  0.0000  25.341   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 20 10 o 88.018  3.4701 84.527  0.0000  0.0000  78.029   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 20 11 o 65.203  3.6230 62.939  0.0000  0.0000  42.856   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 20 12 o 39.133  6.4026 34.764  0.0000  0.0000  15.701   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 20 13 o 102.830 3.6200 99.382  0.0000  0.0000  106.616  7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 20 14 o 103.926 4.3625 101.295 0.0000  0.0000  109.384  9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 20 15 o 79.858  5.4980 77.836  0.0000  0.0000  65.096   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 20 16 o 59.378  7.1131 53.330  0.0000  0.0000  36.461   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 20 17 o 32.411  11.275 26.516  0.0000  0.0000  10.738   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 20 18 o 28.439  11.051 23.290  0.0000  0.0000  6.4905   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 20 19 o 135.760 4.0778 132.323 0.0000  0.0000  186.744  11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 20 20 o 61.706  5.0658 58.917  0.0000  0.0000  38.847   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 20 21 o 43.100  10.583 37.655  0.0000  0.0000  20.999   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 20 22 o 54.702  7.9828 48.627  0.0000  0.0000  31.593   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 21 1  o 102.909 4.9621 100.305 0.0000  0.0000  107.665  10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 21 2  o 76.875  4.8423 73.719  0.0000  0.0000  60.037   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 21 3  o 80.679  4.7618 76.975  0.0000  0.0000  66.098   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 21 4  o 77.838  4.9663 75.184  0.0000  0.0000  61.612   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 21 5  o 107.101 5.0130 104.390 0.0000  0.0000  116.685  10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 21 6  o 51.217  7.1748 45.294  0.0000  0.0000  27.155   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 21 7  f 43.422  11.750 22.176  0.0000  0.0000  21.333   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 21 8  o 76.112  7.0854 72.957  0.0000  0.0000  59.894   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 21 9  o 44.228  8.7273 36.562  0.0000  0.0000  21.189   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 21 10 o 47.642  7.4127 40.968  0.0000  0.0000  23.576   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 21 11 o 46.394  8.3820 38.958  0.0000  0.0000  23.242   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 21 12 o 53.427  7.8607 49.532  0.0000  0.0000  29.923   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 21 13 o 47.806  10.960 43.453  0.0000  0.0000  25.866   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 21 14 o 74.132  7.5965 69.793  0.0000  0.0000  57.460   11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 21 15 o 32.491  11.491 27.527  0.0000  0.0000  10.833   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 21 16 o 35.860  11.647 10.551  0.0000  0.0000  14.269   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 21 17 o 21.617  9.8224 16.323  0.0000  0.0000  -3.9134  9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 22 1  f 33.207  11.409 27.875  0.0000  0.0000  11.645   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 22 2  o 36.726  12.076 30.119  0.0000  0.0000  14.938   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 22 3  o 47.101  10.504 43.521  0.0000  0.0000  24.912   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 22 4  o 28.000  12.710 21.058  0.0000  0.0000  -4.6292  15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 22 5  o 85.262  7.5844 82.812  0.0000  0.0000  76.024   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 22 6  o 63.641  9.8612 59.975  0.0000  0.0000  43.668   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 22 7  o 57.520  11.056 50.833  0.0000  0.0000  37.273   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 22 8  o 44.628  13.170 40.126  0.0000  0.0000  23.480   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -11 22 9  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 0  1  o 136.400 2.9772 57.081  0.0000  0.0000  186.363  8.1131  186.363  8.1131  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  2  o 457.466 7.4322 457.466 0.0000  0.0000  2097.76  67.959  2097.76  67.959  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  3  o 114.511 2.1898 90.441  0.0000  0.0000  131.289  5.0110  131.289  5.0110  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  4  o 40.552  1.9515 17.752  0.0000  0.0000  16.560   1.5749  16.560   1.5749  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  5  o 186.213 2.9875 184.548 0.0000  0.0000  347.097  11.120  347.097  11.120  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  6  f 359.895 5.4662 359.895 0.0000  0.0000  1297.00  39.325  1297.00  39.325  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  7  o 194.604 3.1286 194.599 0.0000  0.0000  379.072  12.170  379.072  12.170  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  8  o 475.400 6.9702 475.400 0.0000  0.0000  2263.41  66.241  2263.41  66.241  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  9  o 318.785 4.7780 318.785 0.0000  0.0000  1017.29  30.448  1017.29  30.448  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  10 o 197.182 3.8516 197.179 0.0000  0.0000  389.333  15.176  389.333  15.176  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  11 o 478.196 7.6041 478.196 0.0000  0.0000  2290.14  72.684  2290.14  72.684  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  12 o 120.581 3.3302 114.683 0.0000  0.0000  145.749  8.0176  145.749  8.0176  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  13 o 154.773 2.8389 154.561 0.0000  0.0000  239.814  8.7812  239.814  8.7812  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  14 o 16.346  7.5766 1.3133  0.0000  0.0000  3.9134   2.7203  3.9134   2.7203  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  15 o 365.401 5.9004 365.401 0.0000  0.0000  1336.85  43.095  1336.85  43.095  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  16 o 521.361 9.2656 521.361 0.0000  0.0000  2724.00  96.546  2724.00  96.546  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  17 o 341.499 5.6213 341.499 0.0000  0.0000  1167.67  38.370  1167.67  38.370  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  18 o 104.715 3.1051 90.784  0.0000  0.0000  109.956  6.4905  109.956  6.4905  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  19 o 379.321 6.4585 379.321 0.0000  0.0000  1441.08  48.965  1441.08  48.965  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  20 f 37.666  7.8280 11.682  0.0000  0.0000  15.892   5.2019  15.892   5.2019  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  21 o 154.272 3.0963 154.013 0.0000  0.0000  238.334  9.5448  238.334  9.5448  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  22 o 82.985  3.6964 21.331  0.0000  0.0000  69.295   6.1087  69.295   6.1087  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  23 o 193.621 4.0215 192.785 0.0000  0.0000  375.541  15.558  375.541  15.558  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  24 o 188.802 3.7317 188.800 0.0000  0.0000  357.024  14.079  357.024  14.079  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  25 o 313.298 5.3578 313.298 0.0000  0.0000  983.450  33.550  983.450  33.550  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  26 o 156.793 3.5958 156.787 0.0000  0.0000  246.352  11.263  246.352  11.263  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  27 o 240.487 4.3890 240.487 0.0000  0.0000  579.418  21.094  579.418  21.094  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  28 o 66.473  3.8683 65.772  0.0000  0.0000  44.670   5.1065  44.670   5.1065  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  29 o 131.779 3.6822 131.751 0.0000  0.0000  174.193  9.6880  174.193  9.6880  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  30 o 31.086  13.012 22.288  0.0000  0.0000  13.745   8.0654  13.745   8.0654  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  31 o 177.262 4.2052 177.262 0.0000  0.0000  315.122  14.890  315.122  14.890  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  32 o 296.331 6.0531 296.331 0.0000  0.0000  881.559  35.841  881.559  35.841  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  33 f 55.250  10.422 42.427  0.0000  0.0000  33.645   10.356  33.645   10.356  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  34 o 74.094  7.7856 73.854  0.0000  0.0000  56.935   11.311  56.935   11.311  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  35 o 34.812  14.990 6.1328  0.0000  0.0000  17.515   10.642  17.515   10.642  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  36 o 160.892 5.9652 160.824 0.0000  0.0000  260.669  19.137  260.669  19.137  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  37 o 29.424  15.670 15.105  0.0000  0.0000  12.885   12.361  12.885   12.361  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  38 o 138.963 5.0285 133.699 0.0000  0.0000  194.380  13.935  194.380  13.935  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  39 o 88.824  8.5830 88.818  0.0000  0.0000  81.799   14.985  81.799   14.985  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  40 o 19.255  12.858 1.1722  0.0000  0.0000  -2.7680  13.029  -2.7680  13.029  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  41 o 80.153  10.816 57.009  0.0000  0.0000  68.961   16.847  68.961   16.847  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  42 o 102.639 14.754 102.639 0.0000  0.0000  113.631  29.303  113.631  29.303  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  43 o 44.631  22.503 28.087  0.0000  0.0000  33.025   24.578  33.025   24.578  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -10 0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 0  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 1  1  o 203.836 2.2760 195.373 331.500 331.500 501.294  12.933  338.173  12.933  14.61  -7.94  -1.59 2.44   40.01279       4.551944 
1 1 1 -10 1  2  o 145.110 1.5006 116.692 45.800  45.800  203.829  6.1564  217.526  6.1564  0.90   0.93   0.03  -1.05  -4.719452      3.001150 
1 1 1 -10 1  3  o 318.184 2.6092 309.113 286.200 286.200 1089.97  23.433  939.162  23.433  1.47   -5.06  0.77  0.49   23.69824       5.218310 
1 1 1 -10 1  4  o 123.669 1.1329 113.658 206.700 206.700 158.158  3.9611  147.849  3.9611  -1.15  -0.58  -0.73 -0.99  4.167755       2.265821 
1 1 1 -10 1  5  o 142.363 1.3630 71.875  189.500 189.500 203.829  5.4883  201.587  5.4883  -0.17  -0.03  -0.63 -0.22  0.7877960      2.726025 
1 1 1 -10 1  6  o 348.242 2.6020 339.675 32.800  32.800  1226.46  25.628  1200.45  25.628  0.31   0.20   -0.07 -0.16  3.734406       5.203962 
1 1 1 -10 1  7  o 459.862 3.3648 449.113 160.900 160.900 2143.24  43.763  2089.98  43.763  -1.19  0.41   -0.85 0.67   5.790894       6.729614 
1 1 1 -10 1  8  f 281.671 2.1392 270.682 205.900 205.900 770.982  17.038  816.607  17.038  -0.82  -0.40  -0.13 -0.16  -8.098846      4.278417 
1 1 1 -10 1  9  o 267.481 2.1889 252.992 357.600 357.600 713.904  16.560  717.436  16.560  0.12   -0.01  -0.53 0.04   -0.6601563     4.377843 
1 1 1 -10 1  10 o 265.459 2.2002 254.265 42.100  42.100  681.214  16.513  728.938  16.513  0.71   0.64   -0.02 -0.18  -8.988953      4.400354 
1 1 1 -10 1  11 o 189.734 1.8429 181.374 165.600 165.600 340.702  9.8789  379.931  9.8789  -2.68  0.69   -0.95 0.52   -10.33795      3.685805 
1 1 1 -10 1  12 o 147.902 1.3352 135.426 309.700 309.700 225.067  5.5837  212.563  5.5837  0.21   -0.25  0.01  0.08   4.227005       2.670337 
1 1 1 -10 1  13 o 85.903  1.4779 77.670  6.6000  6.6000  96.212   3.4839  54.358   3.4839  12.74  1.48   -3.69 -0.87  24.36117       2.955831 
1 1 1 -10 1  14 o 178.041 1.5872 167.833 25.900  25.900  345.188  7.9699  290.067  7.9699  3.03   1.47   -0.42 -0.53  15.47992       3.174313 
1 1 1 -10 1  15 o 639.089 5.4399 622.777 283.200 283.200 3993.50  98.312  4189.51  98.312  0.22   -0.95  0.16  0.08   -15.33453      10.87983 
1 1 1 -10 1  16 o 578.565 4.6201 563.940 112.800 112.800 3412.70  75.595  3290.57  75.595  -0.18  0.44   0.05  0.05   10.55420       9.240169 
1 1 1 -10 1  17 o 380.323 3.2121 368.090 169.900 169.900 1574.56  34.457  1325.34  34.457  -11.81 2.10   -3.01 1.11   32.76361       6.424151 
1 1 1 -10 1  18 o 558.167 4.4995 543.839 201.600 201.600 3207.87  71.013  3031.62  71.013  -1.25  -0.49  -0.18 -0.17  15.78784       8.998952 
1 1 1 -10 1  19 o 254.458 2.3739 246.686 18.200  18.200  643.941  17.085  651.529  17.085  0.29   0.10   -0.65 -0.48  -1.491028      4.747838 
1 1 1 -10 1  20 o 558.950 4.3371 544.597 103.400 103.400 3012.87  68.532  3246.81  68.532  -0.48  2.01   0.28  0.14   -20.92700      8.674254 
1 1 1 -10 1  21 o 379.529 3.0778 368.842 333.200 333.200 1545.02  32.977  1341.76  32.977  5.78   -2.92  -0.80 1.09   26.77753       6.155550 
1 1 1 -10 1  22 o 276.430 2.4990 269.566 318.500 318.500 804.771  19.519  725.406  19.519  1.89   -1.67  -0.07 0.61   14.35538       4.998041 
1 1 1 -10 1  23 o 157.082 1.6502 142.798 165.100 165.100 221.631  7.3018  273.363  7.3018  -5.94  1.58   -1.24 0.71   -16.46687      3.300494 
1 1 1 -10 1  24 o 259.663 2.3265 253.179 73.800  73.800  684.697  17.085  664.749  17.085  0.10   0.33   0.09  -0.06  3.841248       4.652977 
1 1 1 -10 1  25 o 196.492 1.9927 182.641 316.100 316.100 376.877  11.072  395.871  11.072  0.89   -0.86  -0.03 0.75   -4.833328      3.985338 
1 1 1 -10 1  26 o 119.235 1.6428 112.030 280.300 280.300 120.551  5.4883  165.698  5.4883  1.43   -7.81  1.68  0.63   -18.93198      3.285699 
1 1 1 -10 1  27 o 54.701  2.4388 38.145  118.200 118.200 31.355   3.7702  28.587   3.7702  -0.32  0.60   0.53  0.81   2.530102       4.877543 
1 1 1 -10 1  28 f 104.195 1.9112 99.540  279.700 279.700 106.138  5.6314  111.197  5.6314  0.13   -0.76  1.07  0.38   -2.427544      3.822491 
1 1 1 -10 1  29 o 154.564 1.9984 147.648 16.300  16.300  246.495  8.7335  231.844  8.7335  0.68   0.20   -0.21 -0.14  4.739563       3.996855 
1 1 1 -10 1  30 o 179.132 2.0723 172.500 17.800  17.800  319.131  10.499  323.331  10.499  0.21   0.07   -0.36 -0.26  -1.172241      4.144557 
1 1 1 -10 1  31 o 262.340 2.3791 255.263 114.100 114.100 634.683  17.610  746.118  17.610  -2.21  4.95   0.61  0.68   -21.23877      4.758297 
1 1 1 -10 1  32 o 286.180 2.7117 278.389 238.700 238.700 882.036  21.905  761.676  21.905  -3.07  -5.03  0.57  -1.10  21.02878       5.423455 
1 1 1 -10 1  33 o 164.239 2.2616 157.439 88.700  88.700  259.142  10.499  281.381  10.499  0.04   1.69   0.84  -0.04  -6.770462      4.523210 
1 1 1 -10 1  34 f 139.711 2.2099 135.217 126.200 126.200 163.598  8.6381  230.173  8.6381  -3.04  4.14   0.19  0.59   -23.82597      4.419899 
1 1 1 -10 1  35 o 100.675 3.0561 95.009  325.700 325.700 87.908   8.6381  116.399  8.6381  0.28   -0.19  -0.00 0.01   -14.15013      6.112231 
1 1 1 -10 1  36 o 175.927 2.8783 171.821 18.000  18.000  320.133  14.317  300.709  14.317  1.07   0.35   -0.62 -0.45  5.520416       5.756686 
1 1 1 -10 1  37 o 88.547  3.8313 82.380  287.700 287.700 76.645   9.5925  81.035   9.5925  0.10   -0.31  0.34  0.25   -2.479263      7.662546 
1 1 1 -10 1  38 o 142.273 3.0492 138.714 261.700 261.700 196.385  12.265  210.177  12.265  -0.09  -0.60  0.30  -0.09  -4.847122      6.098499 
1 1 1 -10 1  39 o 198.898 2.8776 193.637 118.800 118.800 413.481  16.178  381.411  16.178  -0.60  1.08   0.23  0.37   8.062042       5.755177 
1 1 1 -10 1  40 o 171.489 2.8755 167.246 333.600 333.600 281.668  13.935  309.682  13.935  0.89   -0.44  -0.17 0.22   -8.167877      5.750932 
1 1 1 -10 1  41 o 144.905 3.3186 141.235 11.500  11.500  212.038  13.601  211.227  13.601  0.00   0.00   -0.00 -0.00  0.2799530      6.637212 
1 1 1 -10 1  42 o 43.797  14.571 35.986  0.0000  0.0000  20.426   14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 1  43 o 52.622  18.835 45.290  0.0000  0.0000  30.877   25.198  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 1  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 1  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 2  1  o 346.010 3.5209 337.509 345.400 345.400 1126.05  34.409  1273.71  34.409  3.67   -0.96  -0.66 0.37   -21.33725      7.041872 
1 1 1 -10 2  2  o 553.861 4.6055 539.495 17.100  17.100  2961.71  72.111  3188.59  72.111  2.19   0.68   -0.34 -0.23  -20.48175      9.211053 
1 1 1 -10 2  3  o 91.419  1.1136 76.132  33.000  33.000  64.428   2.8157  105.232  2.8157  9.63   6.24   -1.37 -3.06  -22.31699      2.227238 
1 1 1 -10 2  4  o 679.485 5.4010 662.965 193.800 193.800 4645.84  103.800 4612.15  103.800 -0.39  -0.10  -0.97 -0.51  2.479248       10.80200 
1 1 1 -10 2  5  o 283.619 2.4191 273.711 261.700 261.700 857.172  19.376  754.041  19.376  -0.62  -4.26  0.94  -0.28  18.18140       4.838186 
1 1 1 -10 2  6  o 150.408 1.3361 128.221 356.200 356.200 215.761  5.6792  236.998  5.6792  1.98   -0.13  -1.06 0.14   -7.059891      2.672134 
1 1 1 -10 2  7  o 271.552 2.0693 265.238 36.600  36.600  749.936  15.892  725.406  15.892  1.72   1.28   -1.04 -3.44  4.516632       4.138646 
1 1 1 -10 2  8  o 382.953 2.9876 373.156 66.100  66.100  1492.05  32.357  1442.84  32.357  0.17   0.38   0.06  -0.07  6.424225       5.975199 
1 1 1 -10 2  9  o 294.025 2.4305 283.705 44.700  44.700  1034.04  19.949  710.659  19.949  27.74  27.44  -0.10 -8.86  54.99161       4.860935 
1 1 1 -10 2  10 f 194.303 1.7723 182.343 324.800 324.800 390.908  9.7357  364.517  9.7357  1.07   -0.75  -0.18 0.52   6.791306       3.544644 
1 1 1 -10 2  11 o 173.780 1.7411 164.561 203.500 203.500 261.146  8.4949  345.904  8.4949  -7.84  -3.41  -1.24 -1.32  -24.38660      3.482193 
1 1 1 -10 2  12 o 406.299 3.2025 395.835 73.900  73.900  1614.74  36.795  1688.91  36.795  0.21   0.71   0.12  -0.08  -9.126678      6.404912 
1 1 1 -10 2  13 o 452.292 3.6983 439.706 48.500  48.500  1925.52  47.247  2172.40  47.247  4.21   4.77   0.17  -1.37  -27.29175      7.396603 
1 1 1 -10 2  14 o 433.878 3.4533 423.491 323.300 323.300 1882.57  42.379  1884.81  42.379  0.04   -0.03  -0.31 1.06   -0.2584839     6.906664 
1 1 1 -10 2  15 o 341.114 2.7490 329.335 25.700  25.700  1059.76  26.439  1273.28  26.439  12.58  6.05   -2.63 -3.29  -31.29709      5.497993 
1 1 1 -10 2  16 o 269.035 2.2993 259.452 122.200 122.200 773.607  17.467  676.059  17.467  -1.84  2.93   0.30  0.62   18.12921       4.598689 
1 1 1 -10 2  17 o 452.787 3.5066 440.589 210.600 210.600 2161.47  44.861  1944.47  44.861  -3.72  -2.20  -0.41 -0.74  23.96289       7.013145 
1 1 1 -10 2  18 o 89.951  1.5199 77.999  329.600 329.600 83.326   3.8657  78.554   3.8657  0.76   -0.45  -0.85 1.53   2.652786       3.039802 
1 1 1 -10 2  19 o 359.669 2.9538 351.075 164.300 164.300 1227.99  30.018  1362.57  30.018  -2.48  0.70   -0.36 0.22   -18.70914      5.907600 
1 1 1 -10 2  20 o 546.178 4.2005 531.854 338.900 338.900 3098.44  64.857  2878.29  64.857  4.18   -1.61  -1.15 1.04   20.15381       8.400980 
1 1 1 -10 2  21 o 218.058 2.1612 208.645 37.000  37.000  501.389  13.315  450.659  13.315  2.35   1.77   -0.32 -1.12  11.63240       4.322338 
1 1 1 -10 2  22 o 120.473 1.7068 104.952 253.900 253.900 125.848  5.7746  165.889  5.7746  -1.87  -6.48  1.45  -0.92  -16.61802      3.413652 
1 1 1 -10 2  23 o 396.930 3.4220 387.470 273.800 273.800 1571.46  38.418  1583.68  38.418  0.02   -0.33  0.89  0.12   -1.538971      6.843959 
1 1 1 -10 2  24 o 127.821 1.7955 121.021 313.300 313.300 141.168  6.4428  187.365  6.4428  6.85   -7.26  0.19  3.27   -18.07089      3.590963 
1 1 1 -10 2  25 o 54.835  2.3655 43.603  347.400 347.400 21.285   3.5316  40.422   3.5316  2.63   -0.59  -0.28 0.13   -17.44989      4.731082 
1 1 1 -10 2  26 o 136.327 1.5805 132.992 36.300  36.300  164.171  6.0610  209.031  6.0610  6.42   4.72   -0.70 -2.24  -16.45332      3.160957 
1 1 1 -10 2  27 o 95.052  1.9356 88.921  261.700 261.700 93.253   5.2019  87.621   5.2019  -0.08  -0.56  0.40  -0.12  2.962280       3.871186 
1 1 1 -10 2  28 o 246.677 2.2656 240.128 261.900 261.900 635.446  15.797  583.475  15.797  -0.69  -4.79  2.56  -0.75  10.53432       4.531259 
1 1 1 -10 2  29 o 46.167  3.5103 22.988  152.800 152.800 20.617   4.5815  22.144   4.5815  -0.09  0.05   -0.05 0.07   -1.653965      7.020564 
1 1 1 -10 2  30 f 89.785  2.1337 77.291  133.700 133.700 71.872   5.3928  90.055   5.3928  -1.09  1.14   0.01  0.31   -10.12574      4.267443 
1 1 1 -10 2  31 o 177.391 2.0357 172.838 176.300 176.300 309.825  10.213  320.276  10.213  -0.25  0.02   -0.09 0.01   -2.945923      4.071456 
1 1 1 -10 2  32 o 156.385 2.0297 152.510 51.500  51.500  255.038  8.9721  234.898  8.9721  1.00   1.26   0.17  -0.75  6.439087       4.059382 
1 1 1 -10 2  33 f 126.248 2.3530 122.972 96.700  96.700  140.070  8.3517  180.492  8.3517  -0.18  1.57   0.13  0.03   -16.00906      4.706041 
1 1 1 -10 2  34 o 158.570 2.2593 154.211 249.900 249.900 235.996  10.118  268.162  10.118  -0.79  -2.15  0.52  -0.44  -10.14250      4.518585 
1 1 1 -10 2  35 f 304.764 2.7962 297.064 177.300 177.300 947.037  24.101  915.443  24.101  -0.30  0.01   -0.05 0.01   5.183228       5.592385 
1 1 1 -10 2  36 o 162.393 2.9765 158.191 104.200 104.200 296.271  13.601  234.564  13.601  -0.47  1.85   0.17  0.09   18.99940       5.952941 
1 1 1 -10 2  37 o 53.363  8.0936 47.155  0.0000  0.0000  28.825   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 2  38 o 189.557 2.8484 184.751 19.300  19.300  358.837  15.272  362.369  15.272  0.05   0.02   -0.04 -0.03  -0.9315338     5.696890 
1 1 1 -10 2  39 o 112.007 3.3929 109.047 265.300 265.300 119.787  10.738  132.816  10.738  -0.02  -0.20  0.02  -0.00  -5.815987      6.785750 
1 1 1 -10 2  40 o 84.717  6.3093 81.009  0.0000  0.0000  72.636   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 2  41 o 103.742 7.6134 100.724 0.0000  0.0000  109.909  15.797  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 2  42 o 100.425 8.6015 97.883  0.0000  0.0000  104.038  17.276  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 2  43 o 126.273 10.620 123.075 0.0000  0.0000  168.370  26.821  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 2  44 o 79.261  17.018 75.669  0.0000  0.0000  74.927   26.201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 2  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 3  1  o 398.784 4.9075 387.428 45.100  45.100  1466.94  55.217  1724.89  55.217  4.66   4.68   0.01  -1.49  -32.34195      9.814999 
1 1 1 -10 3  2  f 236.797 2.4725 228.027 20.100  20.100  479.102  16.417  649.334  16.417  15.57  5.69   -2.89 -2.44  -35.94473      4.944950 
1 1 1 -10 3  3  o 354.167 3.3832 342.738 209.900 209.900 1283.64  33.884  1227.51  33.884  -0.76  -0.43  -0.14 -0.24  7.923279       6.766353 
1 1 1 -10 3  4  o 444.037 4.1175 432.781 244.000 244.000 1899.94  51.685  2049.61  51.685  -0.44  -0.90  0.06  -0.08  -16.85254      8.235063 
1 1 1 -10 3  5  o 414.572 3.5312 403.050 53.900  53.900  1844.01  41.329  1600.57  41.329  5.09   6.97   0.64  -1.99  29.36044       7.062484 
1 1 1 -10 3  6  o 492.437 3.6140 480.353 206.500 206.500 2269.23  50.253  2589.94  50.253  -15.03 -7.48  -3.97 -5.25  -32.56308      7.227905 
1 1 1 -10 3  7  o 418.117 3.2605 407.896 238.500 238.500 1651.78  38.513  1849.64  38.513  -4.33  -7.06  1.24  -2.44  -23.66129      6.521082 
1 1 1 -10 3  8  f 208.428 1.7717 199.169 200.600 200.600 391.290  10.404  479.961  10.404  -9.30  -3.49  -2.44 -2.13  -21.27151      3.543406 
1 1 1 -10 3  9  o 869.572 6.5258 847.509 186.800 186.800 7655.32  160.496 7500.79  160.496 -0.43  -0.05  -0.13 -0.03  8.885498       13.05151 
1 1 1 -10 3  10 o 273.682 2.1869 262.937 29.100  29.100  666.562  16.847  836.651  16.847  13.31  7.41   -2.09 -3.37  -31.07410      4.373722 
1 1 1 -10 3  11 o 349.803 3.1059 336.837 51.900  51.900  1150.68  30.687  1300.00  30.687  4.38   5.58   0.56  -2.29  -21.34467      6.211778 
1 1 1 -10 3  12 o 257.090 2.2104 246.319 206.000 206.000 742.205  15.988  584.715  15.988  -17.96 -8.76  -4.35 -5.56  30.62924       4.420743 
1 1 1 -10 3  13 o 617.287 4.9205 601.751 277.700 277.700 3870.66  85.903  3760.37  85.903  0.12   -0.89  0.35  0.10   8.933472       9.841062 
1 1 1 -10 3  14 o 346.289 2.8849 337.397 217.200 217.200 1221.69  28.253  1177.93  28.253  -0.36  -0.27  -0.03 -0.11  6.318848       5.769791 
1 1 1 -10 3  15 o 467.414 3.5746 455.738 198.700 198.700 2132.93  47.247  2240.36  47.247  -1.14  -0.39  -0.23 -0.18  -11.49161      7.149150 
1 1 1 -10 3  16 o 315.257 2.6381 304.696 198.300 198.300 926.181  23.480  1064.72  23.480  -5.26  -1.74  -1.05 -0.78  -21.97302      5.276114 
1 1 1 -10 3  17 f 297.656 2.4017 289.312 249.200 249.200 829.110  20.187  945.366  20.187  -1.30  -3.42  0.51  -0.45  -19.52856      4.803411 
1 1 1 -10 3  18 o 132.727 1.4588 117.916 26.700  26.700  200.298  5.4405  153.624  5.4405  4.78   2.40   -0.87 -1.16  17.58283       2.917628 
1 1 1 -10 3  19 o 151.973 1.6828 135.092 243.800 243.800 208.554  7.2063  254.608  7.2063  -1.80  -3.66  0.73  -0.94  -15.15195      3.365524 
1 1 1 -10 3  20 o 85.881  1.6703 70.914  73.300  73.300  75.309   4.0565  72.254   4.0565  0.05   0.16   0.12  -0.08  1.778244       3.340514 
1 1 1 -10 3  21 o 391.560 3.3542 381.456 227.000 227.000 1480.26  37.129  1590.21  37.129  -0.93  -0.99  0.02  -0.23  -14.04080      6.708314 
1 1 1 -10 3  22 o 157.926 1.9346 149.667 20.500  20.500  241.388  8.6381  257.758  8.6381  1.62   0.61   -0.94 -0.82  -5.182602      3.869218 
1 1 1 -10 3  23 f 160.082 1.8341 151.718 223.700 223.700 260.001  8.3040  252.747  8.3040  -0.60  -0.57  -0.06 -1.46  2.265732       3.668277 
1 1 1 -10 3  24 o 221.599 2.2509 217.080 45.900  45.900  455.288  14.079  528.926  14.079  4.67   4.82   0.06  -2.05  -16.61520      4.501868 
1 1 1 -10 3  25 o 225.211 2.2931 219.794 224.600 224.600 520.240  14.604  495.137  14.604  -2.00  -1.97  -0.04 -3.23  5.573166       4.586207 
1 1 1 -10 3  26 o 200.194 2.0487 195.126 315.900 315.900 412.336  11.597  389.953  11.597  0.73   -0.71  -0.01 0.39   5.590240       4.097364 
1 1 1 -10 3  27 o 215.422 2.1383 210.057 106.500 106.500 461.444  13.029  467.600  13.029  -0.05  0.17   0.15  0.10   -1.428925      4.276636 
1 1 1 -10 3  28 o 112.613 1.8220 92.307  32.100  32.100  141.931  5.7746  112.724  5.7746  5.22   3.28   -1.06 -2.20  12.96797       3.644031 
1 1 1 -10 3  29 o 64.431  2.6061 54.131  201.300 201.300 31.450   4.6292  53.117   4.6292  -4.45  -1.74  -0.90 -0.83  -16.81397      5.212245 
1 1 1 -10 3  30 o 116.094 2.1287 112.498 263.500 263.500 122.842  6.9677  147.611  6.9677  -0.32  -2.77  0.86  -0.20  -10.66750      4.257349 
1 1 1 -10 3  31 o 139.005 1.9523 135.023 37.800  37.800  216.811  7.6359  171.377  7.6359  1.83   1.42   -0.06 -0.24  16.34238       3.904501 
1 1 1 -10 3  32 o 55.733  3.5532 37.135  347.200 347.200 22.096   5.3928  41.806   5.3928  2.68   -0.61  -0.46 0.22   -17.68259      7.106498 
1 1 1 -10 3  33 o 66.314  3.2353 56.711  181.900 181.900 46.626   6.0610  41.663   6.0610  -0.32  -0.01  -0.13 -0.01  3.742271       6.470532 
1 1 1 -10 3  34 o 117.862 3.5334 114.543 61.100  61.100  116.208  11.645  164.743  11.645  0.56   1.01   0.03  -0.06  -20.59001      7.066710 
1 1 1 -10 3  35 o 36.406  9.5729 21.812  0.0000  0.0000  13.935   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 3  36 o 124.505 2.5716 120.754 328.400 328.400 171.759  9.0199  139.832  9.0199  1.77   -1.09  -0.20 0.39   12.82176       5.143117 
1 1 1 -10 3  37 o 140.968 2.8143 137.324 296.800 296.800 191.851  11.215  206.979  11.215  0.03   -0.07  0.00  0.00   -5.365952      5.628680 
1 1 1 -10 3  38 o 146.723 2.8867 143.111 101.500 101.500 212.897  11.979  219.340  11.979  -0.04  0.21   0.16  0.07   -2.195557      5.773452 
1 1 1 -10 3  39 o 96.793  8.0614 94.230  0.0000  0.0000  95.353   15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 3  40 f 65.778  7.6907 60.254  0.0000  0.0000  44.097   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 3  41 o 85.196  7.5343 81.233  0.0000  0.0000  74.163   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 3  42 o 42.998  14.524 34.810  0.0000  0.0000  19.519   14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 3  43 o 56.339  15.493 45.912  0.0000  0.0000  36.748   17.992  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 3  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 3  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 3  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 4  1  o 114.260 1.4334 101.573 106.900 106.900 163.646  4.5338  101.223  4.5338  -4.33  14.24  3.36  2.25   27.31631       2.866713 
1 1 1 -10 4  2  o 44.229  1.2785 31.207  55.400  55.400  27.012   1.5272  13.315   1.5272  3.89   5.65   0.88  -2.31  15.48389       2.557003 
1 1 1 -10 4  3  f 476.735 3.9729 464.226 228.800 228.800 2140.57  53.499  2413.36  53.499  -4.37  -4.99  0.20  -1.46  -28.61032      7.945806 
1 1 1 -10 4  4  o 461.526 3.8915 446.009 62.400  62.400  2203.28  50.778  2061.78  50.778  2.30   4.39   1.60  -2.31  15.32983       7.783015 
1 1 1 -10 4  5  o 474.593 4.2383 461.409 338.800 338.800 2369.36  56.839  2142.76  56.839  4.60   -1.78  -0.94 0.85   23.87241       8.476666 
1 1 1 -10 4  6  f 158.563 1.5280 151.106 302.200 302.200 209.986  6.7768  296.653  6.7768  4.36   -6.93  0.55  1.14   -27.32887      3.056000 
1 1 1 -10 4  7  o 114.896 1.1768 103.423 92.500  92.500  107.570  3.7702  158.969  3.7702  -0.35  8.02   1.67  0.15   -22.36764      2.353580 
1 1 1 -10 4  8  o 592.604 4.5158 578.791 21.800  21.800  3515.26  75.690  3515.31  75.690  0.00   0.00   -1.93 -1.84  -0.4028320E-02 9.031524 
1 1 1 -10 4  9  o 322.103 2.5494 314.410 239.100 239.100 1101.85  23.194  975.719  23.194  -3.00  -5.01  0.76  -1.43  19.57990       5.098782 
1 1 1 -10 4  10 o 321.102 2.4485 312.301 51.800  51.800  956.152  22.192  1109.44  22.192  7.39   9.41   1.05  -4.32  -23.86929      4.897027 
1 1 1 -10 4  11 o 520.385 4.6075 507.283 278.000 278.000 2723.71  67.816  2698.27  67.816  0.04   -0.30  0.48  0.14   2.444031       9.215009 
1 1 1 -10 4  12 o 467.076 3.5439 455.322 338.200 338.200 2197.89  46.817  2168.30  46.817  0.32   -0.13  -0.22 0.21   3.167480       7.087804 
1 1 1 -10 4  13 o 101.562 1.3798 82.246  16.000  16.000  107.427  3.9611  98.980   3.9611  0.67   0.19   -0.37 -0.23  4.158615       2.759566 
1 1 1 -10 4  14 o 105.761 1.8833 99.190  234.800 234.800 68.770   5.2496  165.412  5.2496  -15.25 -21.65 1.92  -5.36  -45.68865      3.766547 
1 1 1 -10 4  15 o 311.577 2.6723 302.194 272.500 272.500 922.602  23.528  1021.01  23.528  0.20   -4.59  1.75  0.15   -15.79175      5.344683 
1 1 1 -10 4  16 o 200.996 2.0489 194.240 58.000  58.000  415.724  11.645  392.626  11.645  1.29   2.06   1.40  -2.86  5.745987       4.097866 
1 1 1 -10 4  17 o 238.451 1.9706 229.308 120.800 120.800 608.148  13.267  530.644  13.267  -2.25  3.78   0.61  1.13   16.25150       3.941161 
1 1 1 -10 4  18 o 80.618  1.8074 67.379  289.800 289.800 79.031   4.0565  52.353   4.0565  1.77   -4.92  1.29  1.07   16.54581       3.614785 
1 1 1 -10 4  19 o 453.877 3.6675 442.183 43.600  43.600  1983.94  47.056  2142.38  47.056  1.35   1.29   -0.02 -0.31  -17.45453      7.335037 
1 1 1 -10 4  20 o 277.712 2.4784 269.285 84.200  84.200  668.567  19.328  882.132  19.328  1.82   17.90  4.23  -0.87  -38.45081      4.956868 
1 1 1 -10 4  21 o 207.253 2.0125 198.723 243.500 243.500 449.799  11.788  410.093  11.788  -1.43  -2.86  0.77  -1.03  9.579239       4.025011 
1 1 1 -10 4  22 o 177.031 1.9270 168.326 25.800  25.800  298.514  9.6403  328.914  9.6403  2.63   1.27   -0.81 -1.02  -8.586121      3.853958 
1 1 1 -10 4  23 o 153.377 1.7273 130.645 75.000  75.000  231.891  7.4927  238.811  7.4927  0.05   0.18   0.06  -0.04  -2.255875      3.454605 
1 1 1 -10 4  24 o 299.252 2.7755 290.607 296.300 296.300 824.290  23.433  971.853  23.433  3.63   -7.33  1.02  1.33   -24.65530      5.551025 
1 1 1 -10 4  25 o 168.654 2.1811 160.573 195.500 195.500 280.999  10.404  288.349  10.404  -0.55  -0.15  -0.71 -0.43  -2.178864      4.362244 
1 1 1 -10 4  26 o 262.200 2.5807 255.683 73.500  73.500  698.299  19.137  678.541  19.137  0.22   0.74   0.49  -0.32  3.767670       5.161404 
1 1 1 -10 4  27 o 164.667 2.0096 160.923 205.300 205.300 260.669  9.3539  282.336  9.3539  -2.13  -1.00  -0.94 -1.14  -6.578949      4.019124 
1 1 1 -10 4  28 o 148.847 2.0978 140.034 343.400 343.400 228.169  8.8290  215.474  8.8290  0.28   -0.08  -0.05 0.03   4.264313       4.195533 
1 1 1 -10 4  29 o 75.480  2.9468 65.425  261.900 261.900 44.240   6.1564  71.586   6.1564  -0.31  -2.18  0.24  -0.07  -18.11468      5.893648 
1 1 1 -10 4  30 o 46.196  3.4018 31.294  211.600 211.600 22.764   4.4383  20.092   4.4383  -0.10  -0.06  -0.02 -0.03  2.892632       6.803638 
1 1 1 -10 4  31 o 141.586 1.9668 136.830 12.800  12.800  195.573  7.8745  205.882  7.8745  0.62   0.14   -0.33 -0.16  -3.640335      3.933644 
1 1 1 -10 4  32 o 37.555  4.7931 17.647  299.900 299.900 16.035   4.9633  12.933   4.9633  0.03   -0.05  0.00  0.00   4.752888       9.586279 
1 1 1 -10 4  33 o 19.320  8.4369 5.3274  0.0000  0.0000  -1.2408  6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 4  34 f 115.138 2.6823 108.177 341.400 341.400 135.775  8.7335  130.000  8.7335  0.25   -0.08  -0.14 0.10   2.507698       5.364545 
1 1 1 -10 4  35 o 257.217 2.9719 250.658 66.900  66.900  652.627  21.619  674.484  21.619  0.14   0.32   0.09  -0.09  -4.248886      5.943827 
1 1 1 -10 4  36 o 119.202 3.2840 116.183 0.0000  0.0000  142.647  11.072  142.647  11.072  -0.00  -0.00  -0.00 -0.00  0.000000       6.567908 
1 1 1 -10 4  37 o 149.236 2.8270 144.094 121.400 121.400 228.073  11.931  218.910  11.931  -0.21  0.34   0.14  0.28   3.069977       5.654024 
1 1 1 -10 4  38 o 136.388 3.4666 132.778 169.800 169.800 215.140  13.267  161.069  13.267  -1.23  0.22   -0.08 0.03   19.82265       6.933215 
1 1 1 -10 4  39 f 144.681 3.3570 140.990 276.700 276.700 192.471  13.697  229.696  13.697  0.12   -1.03  0.14  0.03   -12.86446      6.714010 
1 1 1 -10 4  40 o 104.085 6.3275 100.763 0.0000  0.0000  109.861  13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 4  41 o 73.339  7.4834 68.636  0.0000  0.0000  55.026   10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 4  42 o 63.466  10.039 59.773  0.0000  0.0000  42.140   12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 4  43 o 35.803  15.286 30.803  0.0000  0.0000  3.8657   19.376  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 4  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 4  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 4  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 4  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 5  1  o 313.405 2.9081 306.891 265.300 265.300 955.818  25.771  1009.84  25.771  -0.22  -2.65  1.89  -0.32  -8.618835      5.816132 
1 1 1 -10 5  2  o 369.960 3.4177 360.785 341.800 341.800 1319.71  35.745  1420.22  35.745  2.19   -0.72  -0.54 0.40   -13.58347      6.835483 
1 1 1 -10 5  3  o 510.331 4.3644 497.361 310.300 310.300 2586.55  62.996  2627.21  62.996  0.10   -0.12  0.01  0.05   -3.983856      8.728795 
1 1 1 -10 5  4  o 313.496 2.7442 304.813 236.600 236.600 1050.12  24.292  918.402  24.292  -3.83  -5.82  0.84  -1.94  21.00800       5.488326 
1 1 1 -10 5  5  o 151.652 1.8933 137.406 65.100  65.100  218.481  8.1131  241.866  8.1131  0.59   1.27   0.33  -0.38  -7.709991      3.786544 
1 1 1 -10 5  6  o 756.950 6.9813 738.286 109.300 109.300 5582.67  149.424 5906.19  149.424 -0.81  2.30   0.61  0.49   -21.37012      13.96266 
1 1 1 -10 5  7  o 289.468 2.5245 278.772 60.800  60.800  818.611  20.665  857.984  20.665  0.59   1.05   0.30  -0.48  -6.800812      5.048930 
1 1 1 -10 5  8  o 119.811 1.1554 112.708 124.200 124.200 138.448  3.9134  148.756  3.9134  -0.82  1.20   0.55  1.38   -4.301956      2.310740 
1 1 1 -10 5  9  o 341.803 2.8633 333.014 45.300  45.300  1154.40  27.680  1183.27  27.680  0.23   0.24   0.00  -0.12  -4.223633      5.726638 
1 1 1 -10 5  10 o 60.281  1.1197 30.531  309.200 309.200 35.936   1.9090  36.748   1.9090  0.08   -0.10  0.10  0.49   -0.6729355     2.239342 
1 1 1 -10 5  11 o 384.859 3.2005 374.514 48.600  48.600  1487.27  34.839  1476.73  34.839  0.15   0.17   0.08  -0.63  1.370270       6.400978 
1 1 1 -10 5  12 o 472.661 3.6567 462.432 283.100 283.100 2169.44  48.869  2303.07  48.869  0.94   -4.03  2.07  1.02   -14.13559      7.313377 
1 1 1 -10 5  13 o 112.055 1.3740 93.326  222.500 222.500 102.655  4.2952  150.808  4.2952  -6.68  -6.12  -0.24 -2.72  -21.48649      2.748078 
1 1 1 -10 5  14 o 395.620 3.3506 384.456 258.600 258.600 1421.89  37.368  1717.30  37.368  -1.65  -8.17  1.14  -0.48  -37.33533      6.701270 
1 1 1 -10 5  15 o 397.944 3.3454 387.847 293.000 293.000 1592.22  37.654  1577.14  37.654  0.04   -0.11  0.06  0.07   1.894867       6.690842 
1 1 1 -10 5  16 o 301.589 2.4822 293.234 103.600 103.600 821.045  21.094  1003.40  21.094  -1.28  5.28   0.57  0.29   -30.23218      4.964401 
1 1 1 -10 5  17 o 361.236 2.9586 350.492 60.600  60.600  1252.14  30.209  1360.57  30.209  2.62   4.66   1.47  -2.43  -15.00806      5.917202 
1 1 1 -10 5  18 o 185.578 1.8033 175.099 258.300 258.300 368.096  9.4494  321.660  9.4494  -1.02  -4.90  2.47  -1.07  12.51108       3.606636 
1 1 1 -10 5  19 o 215.329 2.0453 202.645 244.700 244.700 469.700  12.456  458.008  12.456  -0.22  -0.46  0.40  -0.48  2.715012       4.090605 
1 1 1 -10 5  20 o 192.128 1.8808 181.332 14.400  14.400  352.729  10.213  386.183  10.213  1.60   0.41   -0.35 -0.19  -8.706329      3.761667 
1 1 1 -10 5  21 o 246.356 2.2493 240.184 60.200  60.200  643.130  15.653  572.403  15.653  2.89   5.04   1.04  -1.78  14.35464       4.498697 
1 1 1 -10 5  22 o 256.076 2.3185 248.731 290.200 290.200 603.805  16.751  710.802  16.751  2.39   -6.51  1.08  0.92   -20.89175      4.637092 
1 1 1 -10 5  23 o 215.498 2.1286 209.971 79.200  79.200  508.405  12.933  422.978  12.933  1.47   7.67   1.74  -0.69  19.82060       4.257220 
1 1 1 -10 5  24 o 256.474 2.5460 250.075 256.800 256.800 656.445  18.469  660.501  18.469  -0.02  -0.09  0.17  -0.09  -0.7908325     5.092048 
1 1 1 -10 5  25 o 49.866  2.8713 40.407  179.400 179.400 31.307   3.9611  19.233   3.9611  -1.53  0.02   -0.25 0.01   12.10652       5.742691 
1 1 1 -10 5  26 f 223.977 2.3579 218.759 341.700 341.700 503.012  14.938  501.532  14.938  0.09   -0.03  -0.80 0.59   0.3302917      4.715889 
1 1 1 -10 5  27 o 62.334  2.8134 4.9803  248.800 248.800 45.195   4.9156  33.121   4.9156  -0.44  -1.13  0.18  -0.16  9.685009       5.626873 
1 1 1 -10 5  28 o 137.041 2.5220 133.503 172.200 172.200 168.991  9.7357  208.220  9.7357  -3.38  0.46   -0.81 0.22   -14.31294      5.044054 
1 1 1 -10 5  29 o 79.840  2.8995 70.350  132.200 132.200 59.989   6.5382  67.911   6.5382  -0.31  0.34   0.01  0.15   -4.961296      5.798972 
1 1 1 -10 5  30 o 30.481  8.3077 21.289  0.0000  0.0000  9.6880   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 5  31 o 157.767 2.1725 153.794 69.700  69.700  238.954  9.6880  259.762  9.6880  0.19   0.52   0.07  -0.06  -6.594452      4.344985 
1 1 1 -10 5  32 o 67.805  4.0039 63.329  3.6000  3.6000  31.832   7.3495  63.187   7.3495  3.62   0.23   -0.60 -0.08  -23.12135      8.007891 
1 1 1 -10 5  33 o 69.499  3.0835 61.564  6.2000  6.2000  47.915   6.0610  48.965   6.0610  0.08   0.01   -0.17 -0.04  -0.7553558     6.166917 
1 1 1 -10 5  34 o 215.202 2.8933 209.694 349.100 349.100 459.869  17.610  468.841  17.610  0.17   -0.03  -0.10 0.04   -2.084579      5.786517 
1 1 1 -10 5  35 o 70.191  3.8198 62.006  112.500 112.500 58.748   7.4927  41.090   7.4927  -0.30  0.72   0.07  0.07   12.57839       7.639676 
1 1 1 -10 5  36 o 182.356 2.3444 177.713 195.000 195.000 312.640  12.074  354.542  12.074  -1.15  -0.31  -0.15 -0.08  -11.48898      4.688879 
1 1 1 -10 5  37 o 34.724  10.812 26.786  0.0000  0.0000  12.361   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 5  38 o 129.660 3.0935 125.868 324.300 324.300 184.406  11.311  154.244  11.311  0.60   -0.43  -0.03 0.08   11.63103       6.186928 
1 1 1 -10 5  39 o 176.335 2.9503 171.958 353.700 353.700 329.439  14.699  296.319  14.699  0.94   -0.10  -0.19 0.04   9.391373       5.900618 
1 1 1 -10 5  40 o 70.171  9.6576 63.716  0.0000  0.0000  50.969   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 5  41 o 49.580  13.981 43.388  0.0000  0.0000  27.489   14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 5  42 o 81.415  10.258 78.208  0.0000  0.0000  69.773   16.703  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 5  43 o 37.021  14.073 31.958  0.0000  0.0000  12.456   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 5  44 o 61.667  15.111 52.794  0.0000  0.0000  45.052   18.517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 5  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 5  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 5  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 6  1  o 148.710 1.6233 141.583 136.700 136.700 229.314  6.8245  213.184  6.8245  -1.83  1.73   -0.18 3.07   5.423553       3.246650 
1 1 1 -10 6  2  o 119.928 1.3984 110.231 250.600 250.600 159.017  4.7247  129.428  4.7247  -1.16  -3.31  0.86  -0.69  12.33610       2.796793 
1 1 1 -10 6  3  o 502.292 4.3002 489.992 280.800 280.800 2566.03  61.087  2484.95  61.087  0.26   -1.34  0.80  0.32   8.071320       8.600400 
1 1 1 -10 6  4  o 269.542 2.7386 257.892 343.000 343.000 766.687  20.855  687.990  20.855  3.21   -0.98  -0.84 0.57   14.59830       5.477160 
1 1 1 -10 6  5  o 193.377 2.1968 184.913 295.400 295.400 408.518  11.979  341.084  11.979  4.12   -8.70  3.18  3.90   17.43588       4.393545 
1 1 1 -10 6  6  o 442.956 3.8501 430.884 240.500 240.500 1800.49  48.106  2133.84  48.106  -3.19  -5.63  0.40  -0.67  -37.62820      7.700129 
1 1 1 -10 6  7  f 373.550 3.3387 364.063 54.300  54.300  1307.26  35.220  1488.13  35.220  0.57   0.79   0.01  -0.04  -24.21014      6.677501 
1 1 1 -10 6  8  o 350.162 2.8292 339.549 294.400 294.400 1140.08  27.966  1316.42  27.966  3.37   -7.42  1.49  1.71   -25.17987      5.658404 
1 1 1 -10 6  9  o 359.744 2.7487 348.530 120.700 120.700 1311.74  27.966  1277.76  27.966  -0.67  1.13   0.78  1.43   4.722778       5.497372 
1 1 1 -10 6  10 o 438.254 3.3881 426.914 296.400 296.400 1917.36  41.997  1926.43  41.997  0.05   -0.11  0.20  0.26   -1.034515      6.776108 
1 1 1 -10 6  11 o 510.267 4.6011 497.278 250.000 250.000 2531.91  66.384  2682.67  66.384  -0.23  -0.64  0.06  -0.05  -14.77274      9.202140 
1 1 1 -10 6  12 o 292.113 2.5594 281.535 148.300 148.300 832.785  21.142  874.687  21.142  -1.10  0.68   -0.29 0.59   -7.172180      5.118864 
1 1 1 -10 6  13 o 251.844 2.3404 241.406 114.800 114.800 603.423  16.656  666.276  16.656  -1.06  2.29   0.51  0.59   -12.47849      4.680757 
1 1 1 -10 6  14 o 236.049 2.0945 226.843 125.800 125.800 550.927  13.983  563.812  13.983  -0.27  0.38   0.17  0.50   -2.729431      4.189002 
1 1 1 -10 6  15 f 188.322 1.8118 177.358 225.900 225.900 374.157  9.6403  335.834  9.6403  -1.16  -1.20  0.02  -0.46  10.17471       3.623667 
1 1 1 -10 6  16 o 209.723 1.8801 196.265 55.700  55.700  401.884  11.120  479.770  11.120  1.75   2.56   0.17  -0.44  -18.56868      3.760183 
1 1 1 -10 6  17 o 198.744 1.7945 184.543 314.100 314.100 368.621  10.070  422.501  10.070  2.22   -2.30  0.03  0.94   -13.55525      3.588964 
1 1 1 -10 6  18 o 270.218 2.3924 262.923 64.600  64.600  666.896  18.231  797.135  18.231  1.74   3.66   0.35  -0.42  -24.09888      4.784834 
1 1 1 -10 6  19 o 83.186  1.6466 76.871  270.200 270.200 64.046   3.8657  74.593   3.8657  0.01   -3.06  2.37  0.02   -6.339447      3.293100 
1 1 1 -10 6  20 o 146.874 1.6084 140.610 57.100  57.100  214.472  6.6814  217.097  6.6814  0.04   0.06   0.03  -0.06  -0.8935699     3.216711 
1 1 1 -10 6  21 o 244.243 2.1642 237.815 243.600 243.600 568.012  14.938  626.570  14.938  -1.23  -2.48  0.39  -0.52  -11.98755      4.328497 
1 1 1 -10 6  22 o 274.781 2.7264 268.247 284.400 284.400 751.177  21.189  760.626  21.189  0.09   -0.35  0.59  0.33   -1.719452      5.452868 
1 1 1 -10 6  23 o 153.520 1.7722 143.405 306.500 306.500 251.124  7.6836  220.962  7.6836  1.61   -2.17  0.24  0.77   9.823395       3.544473 
1 1 1 -10 6  24 o 176.879 1.7763 172.486 79.000  79.000  330.441  8.8767  296.128  8.8767  0.52   2.65   0.76  -0.31  9.699722       3.552614 
1 1 1 -10 6  25 o 158.316 1.9121 154.825 302.700 302.700 270.739  8.5426  231.700  8.5426  3.44   -5.36  1.24  2.70   12.32925       3.824191 
1 1 1 -10 6  26 o 397.962 3.4940 387.822 353.200 353.200 1614.46  39.325  1561.82  39.325  0.63   -0.07  -0.17 0.04   6.613617       6.988008 
1 1 1 -10 6  27 o 245.362 2.4496 238.939 128.400 128.400 579.418  16.990  626.856  16.990  -0.98  1.24   0.09  0.38   -9.666885      4.899119 
1 1 1 -10 6  28 o 66.971  2.7976 61.459  46.700  46.700  43.572   5.2974  46.340   5.2974  0.12   0.13   0.01  -0.12  -2.066566      5.595190 
1 1 1 -10 6  29 o 164.802 2.2788 160.462 324.900 324.900 249.979  10.595  294.935  10.595  3.33   -2.34  -0.41 1.13   -13.63942      4.557519 
1 1 1 -10 6  30 o 237.965 2.6665 232.438 175.900 175.900 579.466  17.944  555.604  17.944  -1.19  0.09   -0.87 0.12   5.013763       5.332965 
1 1 1 -10 6  31 o 164.260 2.3831 160.833 157.600 157.600 271.121  11.072  269.402  11.072  -0.15  0.06   -0.99 0.98   0.5229492      4.766293 
1 1 1 -10 6  32 o 274.662 2.8444 267.717 355.300 355.300 747.455  22.096  764.969  22.096  0.13   -0.01  -0.03 0.00   -3.188446      5.688885 
1 1 1 -10 6  33 o 35.540  9.4396 5.9817  0.0000  0.0000  13.267   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 6  34 o 145.651 3.0326 141.859 166.400 166.400 178.536  12.361  250.122  12.361  -4.71  1.14   -0.68 0.35   -24.57449      6.065264 
1 1 1 -10 6  35 o 37.674  11.319 12.706  0.0000  0.0000  14.699   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 6  36 o 101.410 4.0607 97.179  171.000 171.000 82.992   11.454  126.421  11.454  -2.46  0.39   -0.34 0.11   -21.41248      8.121312 
1 1 1 -10 6  37 o 176.578 2.8518 172.034 59.000  59.000  333.066  14.222  293.789  14.222  0.70   1.16   0.13  -0.24  11.12167       5.703580 
1 1 1 -10 6  38 o 87.445  5.9488 83.550  0.0000  0.0000  77.265   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 6  39 o 53.107  12.201 45.927  0.0000  0.0000  30.782   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 6  40 o 153.397 4.9467 149.512 0.0000  0.0000  237.714  15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 6  41 o 76.250  10.390 72.196  0.0000  0.0000  61.087   15.844  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 6  42 o 38.053  15.221 34.105  0.0000  0.0000  10.786   17.515  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 6  43 o 67.160  14.449 63.745  0.0000  0.0000  52.353   18.851  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 6  44 o 33.739  15.057 20.990  0.0000  0.0000  -1.7181  20.760  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 6  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 6  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 7  1  o 90.654  1.2429 82.334  190.100 190.100 61.660   3.1021  105.661  3.1021  -7.40  -1.31  -1.35 -0.50  -24.26901      2.485752 
1 1 1 -10 7  2  o 466.694 4.6172 455.045 68.200  68.200  2152.69  60.944  2208.67  60.944  0.21   0.53   0.23  -0.22  -5.997559      9.234378 
1 1 1 -10 7  3  o 360.604 3.7120 350.102 173.000 173.000 1216.44  37.797  1389.10  37.797  -5.14  0.63   -1.24 0.31   -23.94116      7.423952 
1 1 1 -10 7  4  o 401.701 4.0021 391.220 37.800  37.800  1503.07  45.386  1731.10  45.386  2.55   1.98   -0.10 -0.37  -28.38251      8.004110 
1 1 1 -10 7  5  o 180.141 1.7674 167.723 240.600 240.600 293.217  8.9721  357.501  8.9721  -1.49  -2.64  0.25  -0.41  -17.84280      3.534817 
1 1 1 -10 7  6  o 422.598 4.5698 411.995 294.700 294.700 1725.22  54.596  1851.84  54.596  0.35   -0.76  0.07  0.08   -14.98019      9.139565 
1 1 1 -10 7  7  o 160.528 1.7445 153.416 132.900 132.900 290.878  7.8745  226.594  7.8745  -3.32  3.57   0.07  0.98   20.02284       3.488931 
1 1 1 -10 7  8  o 263.746 2.4332 250.121 245.500 245.500 661.933  18.135  730.608  18.135  -0.20  -0.44  0.02  -0.02  -13.01910      4.866495 
1 1 1 -10 7  9  o 260.264 2.2368 249.156 224.300 224.300 686.416  16.465  668.758  16.465  -0.34  -0.33  -0.01 -0.37  3.392334       4.473586 
1 1 1 -10 7  10 o 355.679 2.7848 346.614 88.600  88.600  1249.66  28.014  1281.73  28.014  0.01   0.36   0.14  -0.01  -4.508331      5.569662 
1 1 1 -10 7  11 o 494.498 4.4826 481.664 120.700 120.700 2355.76  62.662  2542.74  62.662  -1.11  1.87   0.21  0.39   -18.90634      8.965224 
1 1 1 -10 7  12 o 355.652 2.9817 345.554 252.800 252.800 1208.33  29.971  1324.30  29.971  -0.24  -0.79  0.05  -0.03  -16.30380      5.963480 
1 1 1 -10 7  13 o 320.449 2.7907 312.209 1.3000  1.3000  1032.80  25.294  1022.15  25.294  0.13   0.00   -0.13 -0.01  1.660553       5.581411 
1 1 1 -10 7  14 o 315.354 2.6327 307.643 259.300 259.300 978.391  23.480  1011.85  23.480  -0.18  -0.93  0.61  -0.24  -5.304260      5.265450 
1 1 1 -10 7  15 f 144.986 1.5753 131.900 354.400 354.400 192.853  6.4428  228.408  6.4428  2.75   -0.27  -0.80 0.16   -12.26135      3.150617 
1 1 1 -10 7  16 o 189.775 2.0983 178.869 85.700  85.700  362.655  11.263  357.931  11.263  0.00   0.03   0.01  -0.00  1.244827       4.196645 
1 1 1 -10 7  17 o 117.800 1.8430 104.150 23.100  23.100  114.156  6.0610  165.889  6.0610  10.11  4.31   -1.89 -1.97  -21.95785      3.685922 
1 1 1 -10 7  18 o 98.535  1.5292 87.469  275.800 275.800 106.520  4.2474  88.146   4.2474  0.19   -1.91  0.41  0.08   9.323494       3.058311 
1 1 1 -10 7  19 o 165.227 1.8497 152.253 334.600 334.600 285.104  8.6381  261.385  8.6381  1.01   -0.48  -0.17 0.21   7.177673       3.699366 
1 1 1 -10 7  20 o 331.009 2.7832 322.704 5.4000  5.4000  1097.65  26.057  1096.17  26.057  0.02   0.00   -0.10 -0.02  0.2234802      5.566416 
1 1 1 -10 7  21 o 63.215  1.9877 57.941  198.500 198.500 24.053   3.2930  59.941   3.2930  -17.00 -5.69  -3.63 -2.74  -28.38587      3.975486 
1 1 1 -10 7  22 o 152.857 1.7220 147.743 53.700  53.700  236.043  7.4450  231.510  7.4450  0.10   0.14   0.04  -0.13  1.483002       3.444099 
1 1 1 -10 7  23 o 205.438 2.1968 199.750 202.300 202.300 393.915  12.742  451.995  12.742  -3.57  -1.47  -0.66 -0.65  -14.13568      4.393629 
1 1 1 -10 7  24 o 122.809 1.7861 111.570 231.700 231.700 151.619  6.2041  150.235  6.2041  -0.06  -0.07  0.06  -0.26  0.5634766      3.572227 
1 1 1 -10 7  25 o 168.610 1.9242 163.382 9.4000  9.4000  247.783  9.1153  323.808  9.1153  8.24   1.36   -1.46 -0.50  -22.54451      3.848464 
1 1 1 -10 7  26 o 242.909 2.4385 236.672 44.400  44.400  579.752  16.751  602.182  16.751  0.49   0.48   -0.01 -0.31  -4.617035      4.876913 
1 1 1 -10 7  27 o 208.895 2.1174 204.597 176.700 176.700 453.713  12.504  420.401  12.504  -3.34  0.19   -2.24 0.26   7.973236       4.234804 
1 1 1 -10 7  28 o 155.429 1.9543 150.713 326.200 326.200 237.236  8.5903  246.495  8.5903  0.14   -0.10  -0.02 0.04   -2.978363      3.908605 
1 1 1 -10 7  29 o 355.757 3.3681 346.748 323.700 323.700 1241.59  33.884  1298.52  33.884  0.31   -0.23  -0.01 0.04   -8.001923      6.736114 
1 1 1 -10 7  30 o 176.234 2.2888 171.788 354.900 354.900 319.179  11.406  303.048  11.406  0.19   -0.02  -0.02 0.00   4.576492       4.577616 
1 1 1 -10 7  31 o 78.018  4.1628 74.254  337.600 337.600 66.241   9.1630  56.314   9.1630  0.83   -0.34  -0.36 0.36   6.361732       8.325517 
1 1 1 -10 7  32 o 87.239  3.3683 81.022  334.600 334.600 80.081   8.3040  72.779   8.3040  0.41   -0.19  -0.15 0.18   4.184921       6.736517 
1 1 1 -10 7  33 o 22.741  9.6490 11.527  0.0000  0.0000  0.2863   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 7  34 o 121.887 3.0746 118.370 24.600  24.600  166.652  10.547  132.482  10.547  1.56   0.71   -0.19 -0.22  14.01728       6.149124 
1 1 1 -10 7  35 o 105.715 4.1408 100.783 258.300 258.300 105.232  12.361  120.169  12.361  -0.09  -0.43  0.10  -0.04  -7.065079      8.281610 
1 1 1 -10 7  36 o 50.182  8.9788 44.677  0.0000  0.0000  26.439   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 7  37 o 156.872 3.2133 152.929 330.100 330.100 204.450  14.079  294.696  14.079  3.16   -1.82  -0.17 0.29   -28.76436      6.426636 
1 1 1 -10 7  38 o 44.808  13.988 37.837  0.0000  0.0000  21.571   13.888  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 7  39 o 35.797  12.852 26.281  0.0000  0.0000  12.074   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 7  40 o 115.218 8.0563 111.939 0.0000  0.0000  136.586  18.565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 7  41 o 25.456  12.380 7.0006  0.0000  0.0000  -30.7820 20.044  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 7  42 o 159.987 5.5931 155.936 0.0000  0.0000  260.812  17.897  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 7  43 o 34.183  13.672 26.675  0.0000  0.0000  8.9244   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 7  44 o 99.813  9.6105 97.138  0.0000  0.0000  106.043  19.185  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 7  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 7  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 8  1  o 201.245 2.1714 192.452 77.800  77.800  447.031  12.313  365.232  12.313  0.90   4.14   0.72  -0.33  20.32327       4.342888 
1 1 1 -10 8  2  o 554.905 5.7270 540.788 262.100 262.100 3163.39  89.864  3007.05  89.864  -0.14  -0.98  0.22  -0.06  14.08746       11.45405 
1 1 1 -10 8  3  o 319.618 3.8485 308.978 89.000  89.000  1021.39  34.791  1023.40  34.791  0.00   0.04   0.36  -0.01  -0.3135376     7.696945 
1 1 1 -10 8  4  o 404.151 3.8884 393.910 341.300 341.300 1688.86  44.431  1581.53  44.431  0.91   -0.31  -0.12 0.09   13.27863       7.776870 
1 1 1 -10 8  5  o 311.897 2.8251 303.875 85.200  85.200  940.451  24.912  1006.60  24.912  0.23   2.75   1.45  -0.24  -10.60376      5.650277 
1 1 1 -10 8  6  o 504.202 6.0965 491.268 58.100  58.100  2633.46  86.906  2463.56  86.906  0.50   0.80   0.07  -0.14  16.84814       12.19298 
1 1 1 -10 8  7  o 198.929 1.9151 188.329 189.400 189.400 434.766  10.738  358.694  10.738  -3.39  -0.56  -0.53 -0.18  19.12047       3.830125 
1 1 1 -10 8  8  o 132.247 1.8118 110.461 101.000 101.000 176.436  6.7768  173.429  6.7768  -0.04  0.18   0.41  0.17   1.136765       3.623587 
1 1 1 -10 8  9  o 98.340  1.3421 89.851  303.300 303.300 88.480   3.7225  105.327  3.7225  1.52   -2.32  0.64  1.47   -8.565460      2.684241 
1 1 1 -10 8  10 o 335.691 3.0260 326.749 205.900 205.900 1114.79  28.730  1140.60  28.730  -0.11  -0.05  -0.01 -0.02  -3.845612      6.052017 
1 1 1 -10 8  11 o 122.227 2.1285 89.749  252.100 252.100 141.120  7.3495  158.014  7.3495  -0.27  -0.84  0.24  -0.18  -6.911064      4.256951 
1 1 1 -10 8  12 o 218.430 1.8718 206.932 131.800 131.800 449.752  11.549  505.589  11.549  -0.92  1.03   0.02  0.20   -12.78148      3.743542 
1 1 1 -10 8  13 o 242.853 2.1415 236.254 113.300 113.300 564.290  14.699  616.309  14.699  -0.58  1.33   0.23  0.24   -10.71004      4.282987 
1 1 1 -10 8  14 o 144.588 1.6693 130.899 222.200 222.200 214.949  6.8245  203.352  6.8245  -0.43  -0.39  -0.03 -0.34  4.010345       3.338508 
1 1 1 -10 8  15 o 335.470 2.8220 327.347 264.500 264.500 1148.29  26.773  1104.62  26.773  -0.10  -1.09  0.43  -0.08  6.508423       5.644082 
1 1 1 -10 8  16 o 283.195 2.4379 276.517 227.000 227.000 829.588  19.519  775.898  19.519  -1.32  -1.41  0.04  -0.56  9.479279       4.875770 
1 1 1 -10 8  17 o 176.388 1.7916 167.027 24.500  24.500  331.491  8.9244  291.642  8.9244  2.96   1.35   -0.59 -0.67  11.29604       3.583143 
1 1 1 -10 8  18 o 310.335 2.5726 302.409 320.000 320.000 993.234  22.573  935.201  22.573  1.45   -1.21  -0.10 0.57   9.349976       5.145183 
1 1 1 -10 8  19 o 186.982 1.7642 181.334 39.300  39.300  379.454  9.3062  321.326  9.3062  7.30   5.98   -0.77 -3.83  15.54373       3.528448 
1 1 1 -10 8  20 o 255.288 2.3136 248.895 203.800 203.800 640.219  16.703  664.462  16.703  -0.66  -0.29  -0.20 -0.22  -4.748322      4.627183 
1 1 1 -10 8  21 o 387.264 3.2482 377.393 278.900 278.900 1439.41  35.554  1567.26  35.554  0.28   -1.81  0.21  0.07   -16.50714      6.496317 
1 1 1 -10 8  22 o 116.589 1.5058 111.918 136.200 136.200 140.691  4.9633  131.384  4.9633  -1.42  1.37   -0.10 2.38   3.991020       3.011534 
1 1 1 -10 8  23 o 145.076 1.9256 137.669 28.200  28.200  157.155  7.6836  271.932  7.6836  20.45  10.95  -2.14 -3.21  -39.55742      3.851243 
1 1 1 -10 8  24 o 232.934 2.1667 227.171 150.000 150.000 560.853  14.269  525.776  14.269  -2.16  1.25   -0.72 1.24   7.529419       4.333420 
1 1 1 -10 8  25 o 158.111 1.8975 152.043 59.900  59.900  201.396  8.3517  304.336  8.3517  8.20   14.14  1.50  -2.61  -32.55325      3.795012 
1 1 1 -10 8  26 o 204.488 2.1057 199.403 154.900 154.900 399.737  12.170  438.012  12.170  -1.46  0.68   -0.24 0.29   -9.358658      4.211487 
1 1 1 -10 8  27 o 143.571 1.9778 137.724 146.100 146.100 192.614  8.0176  220.581  8.0176  -2.04  1.37   -0.30 0.72   -9.739532      3.955618 
1 1 1 -10 8  28 o 49.142  3.6995 43.700  340.600 340.600 29.541   5.0588  19.471   5.0588  2.10   -0.74  -0.81 0.65   10.24558       7.398901 
1 1 1 -10 8  29 o 81.719  2.4782 77.863  41.700  41.700  68.484   5.7269  65.334   5.7269  0.39   0.35   -0.13 -1.08  1.927208       4.956463 
1 1 1 -10 8  30 o 145.690 2.0502 141.918 5.8000  5.8000  216.667  8.4472  208.411  8.4472  0.37   0.04   -0.21 -0.04  2.833511       4.100413 
1 1 1 -10 8  31 o 128.216 2.3751 122.367 263.200 263.200 151.142  8.5903  178.822  8.5903  -0.27  -2.27  0.61  -0.15  -10.79427      4.750155 
1 1 1 -10 8  32 o 142.722 2.4945 138.626 313.700 313.700 203.448  10.070  204.832  10.070  0.03   -0.03  0.01  0.15   -0.4848480     4.989025 
1 1 1 -10 8  33 o 117.462 2.7342 113.153 150.700 150.700 148.088  9.0676  128.951  9.0676  -0.50  0.28   -0.05 0.08   8.146179       5.468418 
1 1 1 -10 8  34 o 202.730 2.9680 197.641 177.400 177.400 440.589  16.990  385.420  16.990  -1.39  0.06   -0.20 0.02   13.60657       5.935930 
1 1 1 -10 8  35 o 147.227 2.9225 143.512 194.700 194.700 219.579  12.170  215.808  12.170  -0.12  -0.03  -0.16 -0.09  1.280396       5.845036 
1 1 1 -10 8  36 o 99.688  3.3049 96.660  35.000  35.000  94.207   9.3062  105.948  9.3062  0.62   0.43   -0.12 -0.33  -5.888458      6.609738 
1 1 1 -10 8  37 o 65.134  7.2538 60.446  0.0000  0.0000  43.190   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 8  38 o 54.754  11.362 39.416  0.0000  0.0000  32.548   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 8  39 o 85.331  8.6689 82.828  0.0000  0.0000  75.213   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 8  40 o 69.105  13.955 64.329  0.0000  0.0000  53.785   18.612  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 8  41 o 112.737 8.5723 109.882 0.0000  0.0000  132.625  19.328  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 8  42 o 112.804 9.8153 109.947 0.0000  0.0000  135.202  22.144  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 8  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 8  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 8  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 9  1  o 438.907 5.2352 426.941 310.500 310.500 2046.27  64.905  1817.43  64.905  2.51   -2.94  0.14  0.89   26.06891       10.47040 
1 1 1 -10 9  2  o 149.262 1.7286 140.370 227.500 227.500 265.537  7.2063  183.881  7.2063  -6.56  -7.16  0.18  -2.08  27.35321       3.457220 
1 1 1 -10 9  3  o 94.480  1.5423 80.751  308.200 308.200 98.980   4.1043  80.081   4.1043  2.16   -2.74  0.45  1.88   10.00143       3.084653 
1 1 1 -10 9  4  o 344.865 3.8019 337.256 167.600 167.600 1209.42  37.082  1171.91  37.082  -0.97  0.21   -0.86 0.40   5.438507       7.603886 
1 1 1 -10 9  5  o 524.589 4.6248 511.200 96.700  96.700  2867.31  68.579  2647.78  68.579  -0.21  1.80   0.25  0.06   20.92407       9.249524 
1 1 1 -10 9  6  f 555.510 4.9147 541.474 103.500 103.500 3274.97  77.122  2914.03  77.122  -1.47  6.14   1.27  0.65   32.48694       9.829445 
1 1 1 -10 9  7  o 659.948 5.6530 643.485 302.100 302.100 4344.61  105.518 4389.33  105.518 0.24   -0.39  0.36  0.74   -3.387878      11.30592 
1 1 1 -10 9  8  o 208.002 2.0528 199.359 253.100 253.100 421.547  12.074  444.216  12.074  -0.28  -0.92  0.47  -0.31  -5.449219      4.105694 
1 1 1 -10 9  9  o 259.064 2.4557 251.080 223.600 223.600 730.608  17.944  614.877  17.944  -1.92  -1.83  -0.01 -0.28  22.33633       4.911495 
1 1 1 -10 9  10 o 378.758 4.5353 368.914 285.100 285.100 1513.71  48.535  1362.67  48.535  0.76   -2.82  0.64  0.37   19.93973       9.070539 
1 1 1 -10 9  11 o 40.907  2.6829 23.532  290.900 290.900 23.242   2.9589  11.311   2.9589  1.40   -3.67  1.11  1.00   14.58302       5.365719 
1 1 1 -10 9  12 o 375.186 3.3619 364.629 112.900 112.900 1306.88  35.602  1515.62  35.602  -2.81  6.65   0.88  0.91   -27.81894      6.723737 
1 1 1 -10 9  13 o 385.152 3.3004 375.196 342.900 342.900 1539.15  35.936  1432.20  35.936  1.85   -0.57  -0.30 0.20   13.88412       6.600810 
1 1 1 -10 9  14 o 251.331 2.3118 245.159 193.400 193.400 599.510  16.417  665.465  16.417  -3.34  -0.80  -0.78 -0.40  -13.12111      4.623595 
1 1 1 -10 9  15 o 194.334 1.8428 187.749 290.200 290.200 357.167  10.118  399.069  10.118  1.13   -3.08  0.77  0.65   -10.78085      3.685623 
1 1 1 -10 9  16 o 62.568  1.7831 50.205  40.600  40.600  47.963   3.1021  31.259   3.1021  3.32   2.85   -0.17 -1.14  13.34818       3.566228 
1 1 1 -10 9  17 o 379.222 3.1709 369.101 330.000 330.000 1369.49  33.980  1512.90  33.980  4.16   -2.41  -0.57 0.98   -18.90857      6.341825 
1 1 1 -10 9  18 o 310.778 2.6387 303.020 312.700 312.700 959.445  23.194  974.430  23.194  0.20   -0.22  0.02  0.22   -2.410950      5.277388 
1 1 1 -10 9  19 o 68.470  1.5934 63.594  160.600 160.600 54.978   3.0543  39.468   3.0543  -2.73  0.96   -0.51 0.41   11.32643       3.186886 
1 1 1 -10 9  20 o 479.550 3.8680 467.117 350.200 350.200 2178.08  52.401  2439.70  52.401  5.98   -1.04  -1.05 0.38   -27.27802      7.736032 
1 1 1 -10 9  21 o 115.452 1.6248 99.880  327.900 327.900 142.122  5.2974  124.894  5.2974  0.74   -0.46  -0.06 0.12   7.461266       3.249556 
1 1 1 -10 9  22 o 168.397 1.9763 163.232 198.000 198.000 300.089  9.4016  268.018  9.4016  -2.90  -0.94  -1.01 -0.74  9.522308       3.952522 
1 1 1 -10 9  23 o 189.648 1.9505 184.210 134.600 134.600 317.365  10.404  405.321  10.404  -5.71  5.79   0.02  1.49   -23.18912      3.900919 
1 1 1 -10 9  24 o 49.218  2.4583 33.301  298.800 298.800 30.782   3.3407  18.517   3.3407  1.48   -2.68  0.46  0.73   12.46004       4.916612 
1 1 1 -10 9  25 o 381.917 3.2694 372.013 323.600 323.600 1474.82  35.316  1451.05  35.316  0.43   -0.32  -0.17 0.54   3.111481       6.538768 
1 1 1 -10 9  26 o 177.464 2.0239 173.186 355.500 355.500 349.006  10.118  283.338  10.118  7.11   -0.56  -1.83 0.29   18.50188       4.047802 
1 1 1 -10 9  27 o 178.588 2.1080 172.892 77.800  77.800  331.539  10.642  307.391  10.642  0.33   1.52   0.62  -0.28  6.760925       4.216076 
1 1 1 -10 9  28 o 134.313 2.0226 130.424 243.700 243.700 149.186  7.5881  215.045  7.5881  -3.04  -6.15  0.59  -0.77  -24.51702      4.045152 
1 1 1 -10 9  29 f 130.036 2.1177 126.565 114.000 114.000 179.347  7.7790  159.589  7.7790  -1.00  2.24   0.89  0.99   7.597061       4.235493 
1 1 1 -10 9  30 o 135.303 2.4325 132.116 159.000 159.000 188.844  9.3062  178.059  9.3062  -0.94  0.36   -0.68 0.61   3.985718       4.865079 
1 1 1 -10 9  31 o 283.288 2.8089 276.019 15.800  15.800  758.908  22.478  852.066  22.478  2.26   0.64   -0.32 -0.20  -16.44217      5.617763 
1 1 1 -10 9  32 o 19.266  8.6003 7.3375  0.0000  0.0000  -2.7680  6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 9  33 o 189.033 2.5084 184.225 66.900  66.900  353.111  13.410  363.562  13.410  0.21   0.50   0.44  -0.46  -2.764496      5.016807 
1 1 1 -10 9  34 o 59.733  6.1919 50.679  0.0000  0.0000  36.032   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 9  35 o 155.236 2.8151 151.320 131.200 131.200 242.057  12.361  242.104  12.361  -0.00  0.00   0.01  0.05   -0.1535034E-01 5.630269 
1 1 1 -10 9  36 o 52.593  8.1668 35.885  0.0000  0.0000  28.300   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 9  37 o 136.905 6.0655 133.438 0.0000  0.0000  190.180  16.608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 9  38 o 119.675 6.1612 116.645 0.0000  0.0000  145.606  14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 9  39 o 61.443  12.628 57.951  0.0000  0.0000  41.949   14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 9  40 o 26.711  12.737 21.558  0.0000  0.0000  -19.4237 18.708  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 9  41 o 88.202  10.578 85.441  0.0000  0.0000  83.374   18.660  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 9  42 f 50.980  16.879 46.967  0.0000  0.0000  31.402   20.044  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 9  43 o 122.022 10.716 118.932 0.0000  0.0000  162.453  26.153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 9  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 10 1  o 314.198 3.1925 305.683 317.100 317.100 942.503  28.348  1034.75  28.348  1.78   -1.66  -0.05 0.65   -14.68036      6.385009 
1 1 1 -10 10 2  o 625.955 6.0643 609.772 349.900 349.900 3755.74  107.284 4110.14  107.284 3.20   -0.57  -0.62 0.23   -28.30859      12.12856 
1 1 1 -10 10 3  o 325.638 3.3482 317.479 137.600 137.600 1164.47  30.734  963.215  30.734  -4.57  4.18   -0.09 0.99   30.90131       6.696389 
1 1 1 -10 10 4  o 152.243 1.8292 144.395 283.800 283.800 225.639  7.8745  238.143  7.8745  0.33   -1.32  1.65  0.86   -4.106506      3.658375 
1 1 1 -10 10 5  o 293.210 2.8256 284.748 336.600 336.600 854.738  23.433  866.001  23.433  0.12   -0.05  -0.07 0.07   -1.920624      5.651100 
1 1 1 -10 10 6  o 391.819 3.5574 382.301 222.900 222.900 1513.19  39.420  1561.24  39.420  -0.62  -0.57  -0.03 -0.38  -6.132690      7.114717 
1 1 1 -10 10 7  o 352.040 4.1942 343.397 257.700 257.700 1260.87  41.759  1222.45  41.759  -0.11  -0.51  0.21  -0.09  5.456451       8.388360 
1 1 1 -10 10 8  o 248.641 2.6077 241.090 300.000 300.000 698.680  18.231  543.529  18.231  6.41   -11.11 1.21  2.09   31.19984       5.215307 
1 1 1 -10 10 9  o 241.931 2.5007 235.421 305.100 305.100 623.992  17.085  548.636  17.085  1.65   -2.35  0.16  0.44   15.57393       5.001369 
1 1 1 -10 10 10 o 97.628  2.6570 93.424  307.400 307.400 139.163  6.8723  59.846   6.8723  11.42  -14.94 0.82  3.01   40.62213       5.314061 
1 1 1 -10 10 11 o 297.546 3.1022 289.210 188.200 188.200 870.774  26.105  902.128  26.105  -1.11  -0.16  -0.74 -0.22  -5.268921      6.204496 
1 1 1 -10 10 12 o 131.000 1.6258 120.027 222.200 222.200 160.019  6.0132  183.738  6.0132  -1.53  -1.38  -0.05 -0.52  -9.052986      3.251612 
1 1 1 -10 10 13 o 203.053 1.9779 194.983 260.000 260.000 405.512  11.358  419.638  11.358  -0.11  -0.60  0.33  -0.12  -3.478470      3.955832 
1 1 1 -10 10 14 o 313.855 2.9128 303.765 310.900 310.900 895.542  25.771  1081.47  25.771  9.58   -11.07 0.56  3.87   -29.62082      5.825567 
1 1 1 -10 10 15 o 93.473  1.5656 89.214  346.100 346.100 68.341   4.0565  108.811  4.0565  9.38   -2.31  -1.75 0.92   -21.64803      3.131208 
1 1 1 -10 10 16 o 74.025  1.6707 70.940  341.400 341.400 40.041   3.3884  71.920   3.3884  15.08  -5.08  -4.44 3.37   -21.53317      3.341463 
1 1 1 -10 10 17 o 151.989 1.6319 142.911 190.900 190.900 231.319  7.0154  230.937  7.0154  -0.02  -0.00  -0.35 -0.14  0.1255951      3.263830 
1 1 1 -10 10 18 o 234.535 2.3312 229.149 74.500  74.500  541.334  15.463  560.185  15.463  0.29   1.03   0.79  -0.47  -4.018814      4.662391 
1 1 1 -10 10 19 o 128.481 1.5157 116.168 344.000 344.000 181.781  5.4883  149.329  5.4883  4.77   -1.37  -1.28 0.80   12.62925       3.031489 
1 1 1 -10 10 20 f 157.561 1.7539 152.525 139.400 139.400 221.249  7.7790  277.181  7.7790  -6.87  5.88   -0.46 2.93   -17.74950      3.507752 
1 1 1 -10 10 21 o 236.878 2.2442 231.181 157.100 157.100 549.209  15.033  574.550  15.033  -1.35  0.57   -0.70 0.71   -5.349075      4.488405 
1 1 1 -10 10 22 o 58.728  2.1379 52.951  9.2000  9.2000  47.772   3.3884  23.433   3.3884  5.42   0.87   -0.86 -0.28  20.72192       4.275833 
1 1 1 -10 10 23 o 182.518 1.8767 177.829 228.800 228.800 334.784  9.6880  332.112  9.6880  -0.06  -0.07  0.02  -0.17  0.7321320      3.753327 
1 1 1 -10 10 24 o 141.820 1.8680 138.515 252.900 252.900 198.484  7.4927  204.211  7.4927  -0.19  -0.62  1.00  -0.68  -2.019073      3.736087 
1 1 1 -10 10 25 o 162.668 1.9000 157.678 167.200 167.200 278.470  8.7335  251.649  8.7335  -1.80  0.41   -0.54 0.26   8.244064       3.800053 
1 1 1 -10 10 26 o 109.697 1.9537 104.681 85.500  85.500  122.651  6.0610  118.308  6.0610  0.03   0.34   0.35  -0.06  1.979485       3.907357 
1 1 1 -10 10 27 o 81.614  4.4053 65.738  142.100 142.100 69.152   10.165  64.857   10.165  -0.22  0.17   -0.08 0.31   2.631409       8.810678 
1 1 1 -10 10 28 o 147.830 2.0231 144.166 224.100 224.100 232.368  8.4472  205.691  8.4472  -1.22  -1.18  -0.01 -0.44  9.023148       4.046141 
1 1 1 -10 10 29 o 118.320 2.3165 113.871 339.400 339.400 113.536  7.6359  169.755  7.6359  3.00   -1.13  -0.22 0.19   -23.75722      4.633001 
1 1 1 -10 10 30 o 191.209 2.7642 186.140 50.200  50.200  317.747  14.842  418.970  14.842  3.53   4.25   0.14  -0.77  -26.46913      5.528378 
1 1 1 -10 10 31 o 218.615 2.8403 213.090 301.700 301.700 480.152  17.562  478.816  17.562  0.01   -0.02  0.04  0.07   0.3056335      5.680566 
1 1 1 -10 10 32 o 133.786 2.4471 130.418 125.500 125.500 158.778  9.2107  201.443  9.2107  -0.40  0.56   0.01  0.03   -15.94530      4.894210 
1 1 1 -10 10 33 o 170.516 2.5835 166.529 349.200 349.200 300.375  12.456  283.338  12.456  1.13   -0.21  -0.84 0.33   4.995850       5.166979 
1 1 1 -10 10 34 o 87.682  3.2813 81.535  215.100 215.100 70.632   8.1131  84.424   8.1131  -0.87  -0.61  -0.13 -0.36  -7.864929      6.562534 
1 1 1 -10 10 35 o 29.490  11.259 20.739  0.0000  0.0000  6.6336   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 10 36 o 47.905  9.9005 44.153  0.0000  0.0000  24.673   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 10 37 o 58.272  10.807 53.543  0.0000  0.0000  36.700   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 10 38 o 28.239  12.586 24.361  0.0000  0.0000  -3.5793  14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 10 39 o 86.161  8.5854 81.066  0.0000  0.0000  77.504   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 10 40 o 81.825  10.586 79.398  0.0000  0.0000  71.825   17.324  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 10 41 o 41.254  16.368 30.052  0.0000  0.0000  15.653   20.092  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 10 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 10 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 11 1  o 356.188 3.6288 347.454 176.800 176.800 1285.69  36.557  1255.62  36.557  -0.63  0.03   -0.46 0.05   4.220551       7.257624 
1 1 1 -10 11 2  o 78.238  1.2734 67.494  346.700 346.700 58.510   2.8157  63.998   2.8157  1.96   -0.46  -2.67 1.34   -3.507431      2.546741 
1 1 1 -10 11 3  o 224.469 2.3466 220.044 301.800 301.800 523.772  14.890  484.972  14.890  1.61   -2.60  0.73  1.46   8.642563       4.693137 
1 1 1 -10 11 4  f 512.620 4.7861 499.659 0.2000  0.2000  2665.82  69.391  2604.45  69.391  0.20   0.00   -0.03 -0.00  5.986206       9.572243 
1 1 1 -10 11 5  f 198.935 2.1883 194.518 322.200 322.200 396.587  12.313  395.394  12.313  0.10   -0.07  -0.50 1.96   0.2998657      4.376544 
1 1 1 -10 11 6  o 152.314 1.8484 140.535 188.800 188.800 205.786  7.9222  260.001  7.9222  -10.01 -1.55  -3.37 -1.07  -17.79692      3.696700 
1 1 1 -10 11 7  o 195.398 2.1733 188.549 335.800 335.800 415.247  11.979  350.247  11.979  2.13   -0.96  -0.16 0.18   16.63280       4.346680 
1 1 1 -10 11 8  o 188.291 2.1199 181.666 359.400 359.400 383.558  11.263  327.101  11.263  5.76   -0.06  -1.77 0.04   14.99213       4.239728 
1 1 1 -10 11 9  o 115.360 1.5370 107.389 171.200 171.200 139.354  5.0110  127.041  5.0110  -0.52  0.08   -0.09 0.03   5.336678       3.074006 
1 1 1 -10 11 10 o 365.636 3.8728 356.511 206.300 206.300 1376.84  40.041  1303.58  40.041  -0.99  -0.49  -0.17 -0.22  10.01767       7.745648 
1 1 1 -10 11 11 o 61.900  1.5858 57.391  318.500 318.500 27.107   2.6725  51.494   2.6725  5.21   -4.61  -0.15 1.24   -19.69858      3.171634 
1 1 1 -10 11 12 o 198.814 2.0750 189.795 176.300 176.300 425.174  11.645  366.998  11.645  -8.29  0.54   -3.78 0.50   14.63068       4.149996 
1 1 1 -10 11 13 o 277.893 2.7756 271.165 127.900 127.900 795.179  21.810  751.750  21.810  -1.66  2.14   0.45  1.77   7.813965       5.551240 
1 1 1 -10 11 14 f 226.981 2.1642 220.985 177.900 177.900 534.032  13.888  497.667  13.888  -1.97  0.07   -0.73 0.05   8.010727       4.328407 
1 1 1 -10 11 15 o 321.349 3.0831 313.251 319.800 319.800 1005.07  28.014  1064.96  28.014  0.58   -0.49  -0.02 0.11   -9.319092      6.166244 
1 1 1 -10 11 16 o 137.714 1.7153 134.380 324.900 324.900 190.324  6.6814  189.226  6.6814  0.17   -0.12  -1.01 2.79   0.3985291      3.430627 
1 1 1 -10 11 17 o 82.860  1.5158 78.505  311.300 311.300 77.552   3.5316  60.371   3.5316  2.90   -3.30  0.22  1.74   10.36729       3.031522 
1 1 1 -10 11 18 o 238.509 2.4015 232.018 157.300 157.300 535.750  16.178  604.569  16.178  -6.21  2.60   -2.16 2.19   -14.42676      4.803014 
1 1 1 -10 11 19 o 137.678 1.6462 132.036 339.400 339.400 205.261  6.3950  174.718  6.3950  3.87   -1.45  -1.16 1.01   11.09236       3.292471 
1 1 1 -10 11 20 f 163.973 1.7803 155.823 270.900 270.900 265.107  8.2563  273.125  8.2563  0.01   -0.55  0.59  0.02   -2.444824      3.560679 
1 1 1 -10 11 21 f 193.171 1.8780 188.472 235.900 235.900 373.011  10.261  374.014  10.261  -0.02  -0.03  0.11  -0.27  -0.2594147     3.755954 
1 1 1 -10 11 22 o 171.110 1.8870 165.402 142.300 142.300 348.720  9.0199  242.295  9.0199  -12.96 10.02  -0.83 3.19   31.09828       3.773942 
1 1 1 -10 11 23 o 67.397  2.0530 61.349  183.100 183.100 46.006   3.9134  44.956   3.9134  -0.13  -0.01  -0.32 -0.03  0.7789154      4.106002 
1 1 1 -10 11 24 o 97.674  1.7795 94.193  181.100 181.100 96.975   4.9156  94.016   4.9156  -0.40  -0.01  -0.79 -0.03  1.514671       3.558941 
1 1 1 -10 11 25 f 132.827 1.8084 128.644 42.200  42.200  149.520  6.7291  205.929  6.7291  4.26   3.86   -0.08 -0.85  -21.23428      3.616768 
1 1 1 -10 11 26 o 180.400 2.2544 175.066 304.000 304.000 332.303  11.502  319.704  11.502  0.31   -0.46  0.13  0.31   3.491989       4.508825 
1 1 1 -10 11 27 o 84.746  2.5894 80.237  178.000 178.000 74.450   6.2041  69.534   6.2041  -0.09  0.00   -0.01 0.00   2.900177       5.178890 
1 1 1 -10 11 28 f 60.555  3.0117 48.237  178.200 178.200 31.021   5.1065  43.047   5.1065  -1.03  0.03   -0.21 0.01   -9.930241      6.023416 
1 1 1 -10 11 29 o 43.104  4.9154 38.246  231.800 231.800 5.5837   5.4405  37.654   5.4405  -1.66  -2.11  0.04  -0.18  -36.28757      9.830764 
1 1 1 -10 11 30 o 163.861 2.4617 159.704 203.000 203.000 262.005  11.406  276.513  11.406  -0.17  -0.07  -0.02 -0.02  -4.426956      4.923368 
1 1 1 -10 11 31 o 111.049 2.9032 106.769 14.800  14.800  127.805  9.1153  119.931  9.1153  0.41   0.11   -0.23 -0.13  3.545502       5.806419 
1 1 1 -10 11 32 o 67.823  3.4592 61.824  101.800 101.800 44.956   6.6336  47.676   6.6336  -0.01  0.07   0.02  0.01   -2.005424      6.918364 
1 1 1 -10 11 33 o 75.140  3.3380 71.711  110.300 110.300 50.922   7.0632  63.139   7.0632  -0.12  0.33   0.03  0.03   -8.129776      6.676100 
1 1 1 -10 11 34 o 122.265 2.8298 119.173 128.300 128.300 146.561  9.7834  154.244  9.7834  -0.05  0.06   0.00  0.01   -3.142189      5.659564 
1 1 1 -10 11 35 o 107.739 3.2998 104.654 192.600 192.600 128.330  10.022  106.472  10.022  -0.97  -0.22  -0.18 -0.09  10.14381       6.599548 
1 1 1 -10 11 36 o 71.155  7.3443 66.760  0.0000  0.0000  51.924   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 11 37 o 33.504  12.092 25.223  0.0000  0.0000  10.595   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 11 38 o 67.392  9.6663 62.033  0.0000  0.0000  48.010   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 11 39 o 56.341  13.358 46.011  0.0000  0.0000  36.748   14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 11 40 o 33.616  14.062 25.058  0.0000  0.0000  6.0132   15.844  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 11 41 o 32.651  14.226 18.441  0.0000  0.0000  2.4817   17.419  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 11 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 12 1  o 155.896 1.7547 140.053 329.800 329.800 254.178  7.7313  232.368  7.7313  0.56   -0.33  -0.05 0.08   6.995026       3.509388 
1 1 1 -10 12 2  o 57.897  1.3432 24.007  316.000 316.000 35.984   2.1953  31.164   2.1953  0.68   -0.66  -0.02 0.48   4.162647       2.686352 
1 1 1 -10 12 3  o 335.944 3.6091 327.076 173.600 173.600 1078.85  34.266  1184.18  34.266  -3.98  0.45   -1.31 0.30   -15.67627      7.218288 
1 1 1 -10 12 4  o 334.679 3.4658 324.890 205.300 205.300 1039.95  32.739  1207.66  32.739  -7.34  -3.46  -1.30 -1.58  -25.05423      6.931560 
1 1 1 -10 12 5  o 392.473 3.8278 382.225 179.800 179.800 1494.10  42.474  1594.75  42.474  -2.17  0.01   -0.64 0.01   -12.82257      7.655554 
1 1 1 -10 12 6  o 255.015 2.8319 248.879 52.400  52.400  653.104  20.426  649.286  20.426  0.08   0.10   0.11  -0.41  0.7485504      5.663731 
1 1 1 -10 12 7  o 175.082 2.0143 166.983 347.100 347.100 302.093  9.9743  311.447  9.9743  0.88   -0.20  -1.19 0.57   -2.671280      4.028700 
1 1 1 -10 12 8  o 198.186 2.2759 191.336 24.900  24.900  335.596  12.647  455.240  12.647  11.28  5.24   -1.39 -1.65  -30.18488      4.551741 
1 1 1 -10 12 9  o 331.350 3.4867 321.985 163.700 163.700 1216.15  32.548  990.656  32.548  -11.22 3.29   -1.96 1.25   34.02695       6.973302 
1 1 1 -10 12 10 o 293.657 3.0952 285.703 39.700  39.700  786.827  25.628  944.937  25.628  5.24   4.35   -0.20 -1.08  -26.92084      6.190500 
1 1 1 -10 12 11 o 193.020 2.0745 186.948 119.200 119.200 395.489  11.311  351.011  11.311  -0.75  1.33   0.11  0.18   11.52184       4.149056 
1 1 1 -10 12 12 o 255.475 2.6427 248.884 19.100  19.100  673.100  19.090  634.539  19.090  1.15   0.40   -0.30 -0.23  7.546921       5.285377 
1 1 1 -10 12 13 o 238.442 2.4782 232.927 158.200 158.200 547.061  16.703  592.017  16.703  -2.86  1.15   -1.06 1.01   -9.427017      4.956349 
1 1 1 -10 12 14 o 289.531 2.8927 281.625 219.000 219.000 802.719  23.671  877.885  23.671  -2.49  -2.02  -0.21 -1.00  -12.98053      5.785438 
1 1 1 -10 12 15 o 322.615 3.4161 314.802 313.800 313.800 1070.40  31.164  1017.38  31.164  1.37   -1.42  0.05  1.15   8.217438       6.832151 
1 1 1 -10 12 16 o 88.793  1.8054 78.124  240.300 240.300 77.886   4.5338  79.938   4.5338  -0.06  -0.11  0.08  -0.13  -1.155571      3.610723 
1 1 1 -10 12 17 o 71.445  1.8025 64.655  319.600 319.600 56.648   3.6270  45.815   3.6270  0.63   -0.54  -0.02 0.14   7.581619       3.604954 
1 1 1 -10 12 18 o 129.337 1.6714 124.875 25.800  25.800  159.160  6.1087  175.863  6.1087  0.55   0.27   -0.06 -0.08  -6.457329      3.342845 
1 1 1 -10 12 19 o 40.740  2.4447 34.557  110.400 110.400 17.228   2.8157  16.035   2.8157  -0.09  0.24   0.32  0.28   1.464283       4.889473 
1 1 1 -10 12 20 o 127.719 1.7136 123.995 25.400  25.400  144.127  6.1564  183.594  6.1564  2.51   1.19   -0.23 -0.28  -15.45097      3.427203 
1 1 1 -10 12 21 o 132.573 1.7327 127.495 338.000 338.000 166.796  6.4905  185.265  6.4905  1.69   -0.68  -0.56 0.54   -6.965698      3.465430 
1 1 1 -10 12 22 o 188.051 2.0584 183.298 21.700  21.700  329.964  10.929  379.025  10.929  1.65   0.66   -0.17 -0.16  -13.04445      4.116869 
1 1 1 -10 12 23 o 263.924 2.4645 257.396 30.600  30.600  657.781  18.374  739.007  18.374  2.39   1.41   -0.23 -0.41  -15.38821      4.928988 
1 1 1 -10 12 24 o 90.993  2.0790 87.044  188.000 188.000 78.649   5.3451  87.287   5.3451  -0.51  -0.07  -0.14 -0.04  -4.746582      4.157938 
1 1 1 -10 12 25 o 49.534  3.1117 42.757  359.600 359.600 27.155   4.3429  22.192   4.3429  0.24   -0.00  -0.05 0.00   5.009998       6.223400 
1 1 1 -10 12 26 o 88.148  2.2214 80.379  190.300 190.300 75.261   5.5360  80.463   5.5360  -0.66  -0.12  -0.74 -0.28  -2.950676      4.442734 
1 1 1 -10 12 27 o 44.488  4.4914 37.481  232.400 232.400 15.844   5.3928  25.103   5.3928  -0.68  -0.88  0.08  -0.30  -10.95671      8.982801 
1 1 1 -10 12 28 o 86.961  2.3482 81.086  321.600 321.600 77.552   5.7746  74.068   5.7746  0.10   -0.08  -0.01 0.06   2.003105       4.696436 
1 1 1 -10 12 29 o 18.636  7.6312 10.259  0.0000  0.0000  1.2408   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 12 30 o 35.061  7.8234 17.358  0.0000  0.0000  12.981   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 12 31 o 74.745  3.6485 69.961  253.200 253.200 74.736   7.4450  40.470   7.4450  -0.62  -2.07  0.18  -0.12  22.92181       7.296977 
1 1 1 -10 12 32 f 114.832 3.1045 111.963 194.000 194.000 140.786  10.070  124.989  10.070  -0.51  -0.13  -0.10 -0.05  6.878143       6.209044 
1 1 1 -10 12 33 f 132.858 2.6408 129.318 297.100 297.100 197.387  9.8789  158.683  9.8789  1.00   -1.95  0.23  0.32   14.56598       5.281562 
1 1 1 -10 12 34 o 61.773  5.9488 54.132  0.0000  0.0000  38.752   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 12 35 o 116.046 4.9967 113.109 0.0000  0.0000  136.348  11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 12 36 f 84.431  6.5003 81.251  0.0000  0.0000  72.970   10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 12 37 o 40.352  12.661 33.735  0.0000  0.0000  18.087   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 12 38 o 47.969  13.443 43.696  0.0000  0.0000  26.725   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 12 39 o 61.521  12.867 57.612  0.0000  0.0000  43.572   15.319  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 12 40 o 43.353  14.289 36.186  0.0000  0.0000  21.953   14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 12 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 13 1  o 85.515  1.6200 63.290  16.500  16.500  77.504   3.9134  68.961   3.9134  1.45   0.43   -0.78 -0.51  4.994804       3.240037 
1 1 1 -10 13 2  o 135.827 1.8537 128.149 49.200  49.200  196.432  7.1109  173.191  7.1109  1.26   1.46   0.08  -0.55  8.555618       3.707402 
1 1 1 -10 13 3  o 69.212  1.5363 54.929  155.400 155.400 46.531   3.0066  49.347   3.0066  -0.47  0.22   -0.42 0.49   -2.034111      3.072698 
1 1 1 -10 13 4  o 116.827 1.6328 107.368 104.800 104.800 141.550  5.3928  131.671  5.3928  -0.11  0.43   0.10  0.06   4.227997       3.265662 
1 1 1 -10 13 5  f 54.957  1.3943 49.389  10.700  10.700  25.676   2.1476  35.125   2.1476  3.54   0.67   -1.54 -0.60  -8.597046      2.788695 
1 1 1 -10 13 6  o 101.575 1.7941 96.137  330.200 330.200 102.225  5.1542  104.277  5.1542  0.12   -0.07  -0.11 0.19   -1.010155      3.588177 
1 1 1 -10 13 7  o 210.137 2.3030 205.185 2.7000  2.7000  404.462  13.649  481.393  13.649  8.43   0.39   -2.71 -0.25  -18.30501      4.605980 
1 1 1 -10 13 8  o 151.928 1.8437 146.606 297.100 297.100 234.230  7.9222  227.787  7.9222  0.09   -0.18  0.06  0.08   2.120331       3.687432 
1 1 1 -10 13 9  f 210.195 2.3440 204.871 123.600 123.600 441.209  13.935  443.548  13.935  -0.02  0.03   0.02  0.05   -0.5562592     4.687953 
1 1 1 -10 13 10 o 93.205  1.5416 66.839  313.500 313.500 93.062   4.0565  80.988   4.0565  1.01   -1.07  0.03  0.55   6.477242       3.083119 
1 1 1 -10 13 11 o 283.404 2.9649 275.347 7.7000  7.7000  890.197  23.671  723.927  23.671  10.26  1.39   -2.06 -0.57  29.33463       5.929861 
1 1 1 -10 13 12 o 52.423  1.9766 43.853  350.200 350.200 23.957   2.9112  31.307   2.9112  0.28   -0.05  -0.02 0.01   -7.009796      3.953153 
1 1 1 -10 13 13 o 113.287 1.6580 108.713 216.500 216.500 106.568  5.2496  152.335  5.2496  -6.46  -4.78  -0.51 -1.68  -20.19981      3.316051 
1 1 1 -10 13 14 o 242.116 2.5515 235.837 347.400 347.400 569.921  17.467  604.807  17.467  1.07   -0.24  -0.31 0.15   -7.204468      5.102983 
1 1 1 -10 13 15 o 157.456 1.9095 152.980 159.300 159.300 261.671  8.4949  235.041  8.4949  -1.20  0.45   -0.21 0.18   8.456329       3.819021 
1 1 1 -10 13 16 o 123.134 1.8506 113.719 254.100 254.100 156.583  6.4428  147.038  6.4428  -0.17  -0.59  0.25  -0.15  3.875793       3.701184 
1 1 1 -10 13 17 o 193.204 2.5366 188.555 36.900  36.900  350.438  13.840  398.305  13.840  2.41   1.81   -0.24 -0.84  -12.38777      5.073114 
1 1 1 -10 13 18 o 201.558 2.1936 196.487 123.700 123.700 398.448  12.504  415.295  12.504  -0.29  0.44   0.08  0.20   -4.179077      4.387260 
1 1 1 -10 13 19 f 210.714 2.3243 205.349 48.700  48.700  423.026  13.840  466.932  13.840  0.61   0.69   0.01  -0.11  -10.41841      4.648624 
1 1 1 -10 13 20 o 185.509 1.9102 180.944 96.200  96.200  349.340  10.022  339.700  10.022  -0.05  0.50   0.44  0.10   2.598328       3.820405 
1 1 1 -10 13 21 o 200.661 2.0938 195.656 56.000  56.000  404.128  11.883  402.266  11.883  0.03   0.05   0.07  -0.17  0.4637756      4.187543 
1 1 1 -10 13 22 o 39.550  3.2494 25.874  280.600 280.600 10.881   3.4839  21.380   3.4839  0.42   -2.24  0.52  0.20   -13.27360      6.498894 
1 1 1 -10 13 23 o 133.099 1.9016 128.541 4.5000  4.5000  177.581  7.1586  177.152  7.1586  0.01   0.00   -0.05 -0.01  0.1613464      3.803118 
1 1 1 -10 13 24 o 205.680 2.1845 199.760 186.500 186.500 401.407  12.695  446.745  12.695  -0.84  -0.10  -0.09 -0.02  -11.02147      4.368987 
1 1 1 -10 13 25 o 23.654  7.8996 11.786  0.0000  0.0000  5.3451   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 13 26 o 80.805  2.4737 73.557  126.300 126.300 54.119   5.5837  77.886   5.5837  -1.21  1.65   0.10  0.30   -14.70618      4.947358 
1 1 1 -10 13 27 o 105.057 2.3238 102.074 28.100  28.100  98.550   6.8723  123.462  6.8723  1.07   0.57   -0.09 -0.14  -11.85645      4.647687 
1 1 1 -10 13 28 o 38.950  6.0038 32.026  0.0000  0.0000  15.319   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 13 29 o 49.983  3.9026 44.034  258.100 258.100 20.617   5.4405  30.257   5.4405  -0.04  -0.18  0.01  -0.00  -9.643597      7.805120 
1 1 1 -10 13 30 o 28.894  8.6106 15.191  0.0000  0.0000  8.6858   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 13 31 o 146.987 2.5872 143.318 196.100 196.100 202.971  10.738  231.891  10.738  -1.24  -0.36  -0.25 -0.15  -9.837845      5.174335 
1 1 1 -10 13 32 o 54.632  6.5517 50.131  0.0000  0.0000  30.400   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 13 33 o 70.884  5.4198 66.774  0.0000  0.0000  50.969   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 13 34 o 83.633  4.9645 80.792  0.0000  0.0000  70.823   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 13 35 o 63.595  7.8045 60.575  0.0000  0.0000  41.949   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 13 36 o 86.300  6.6084 84.114  0.0000  0.0000  76.645   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 13 37 o 60.122  9.7239 57.810  0.0000  0.0000  38.466   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 13 38 o 74.916  8.9185 71.464  0.0000  0.0000  59.655   13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 13 39 o 83.057  9.5670 79.483  0.0000  0.0000  74.020   15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 14 1  f 60.607  1.3932 49.479  331.800 331.800 35.029   2.3862  38.513   2.3862  0.24   -0.13  -0.05 0.08   -2.874111      2.786332 
1 1 1 -10 14 2  o 256.638 2.7325 250.189 205.900 205.900 701.639  19.805  619.411  19.805  -1.22  -0.59  -0.07 -0.09  16.02034       5.464931 
1 1 1 -10 14 3  o 64.314  1.7858 30.137  271.200 271.200 43.572   3.2452  39.277   3.2452  0.01   -0.52  0.28  0.01   3.339226       3.571629 
1 1 1 -10 14 4  o 194.472 2.1092 189.503 242.400 242.400 366.091  11.597  391.385  11.597  -0.33  -0.62  0.09  -0.12  -6.503189      4.218460 
1 1 1 -10 14 5  o 290.342 3.0226 282.937 116.900 116.900 824.768  24.817  865.524  24.817  -0.34  0.66   0.12  0.16   -7.018677      6.045213 
1 1 1 -10 14 6  o 322.902 3.3652 314.720 32.600  32.600  1049.07  30.734  1042.58  30.734  0.03   0.02   -0.01 -0.02  1.005035       6.730384 
1 1 1 -10 14 7  o 127.147 1.6607 121.743 314.100 314.100 153.099  5.9655  170.709  5.9655  0.16   -0.16  0.00  0.01   -6.925125      3.321309 
1 1 1 -10 14 8  o 279.119 2.8423 271.936 258.700 258.700 806.298  22.430  755.663  22.430  -0.28  -1.38  0.37  -0.15  9.070557       5.684642 
1 1 1 -10 14 9  o 240.600 2.6299 234.431 101.600 101.600 585.956  17.897  574.025  17.897  -0.09  0.42   0.42  0.18   2.479446       5.259871 
1 1 1 -10 14 10 o 116.103 1.5696 110.919 95.400  95.400  134.343  5.1542  135.441  5.1542  -0.01  0.09   0.40  0.08   -0.4727020     3.139112 
1 1 1 -10 14 11 o 44.615  2.4247 36.220  260.000 260.000 13.363   2.9112  27.823   2.9112  -0.45  -2.56  0.34  -0.13  -16.20559      4.849310 
1 1 1 -10 14 12 o 100.082 1.6353 92.332  220.400 220.400 100.077  4.6292  100.411  4.6292  -0.01  -0.01  -0.02 -0.10  -0.1669006     3.270679 
1 1 1 -10 14 13 o 106.838 1.7297 101.083 82.800  82.800  101.700  5.2019  127.519  5.2019  0.25   1.96   0.29  -0.08  -12.08308      3.459444 
1 1 1 -10 14 14 o 217.189 2.2855 211.635 284.200 284.200 452.949  14.031  492.322  14.031  0.24   -0.95  0.14  0.08   -9.064072      4.571048 
1 1 1 -10 14 15 o 132.592 1.9161 127.953 253.000 253.000 194.094  7.1586  158.778  7.1586  -1.38  -4.51  1.25  -0.84  13.31753       3.832141 
1 1 1 -10 14 16 o 210.590 2.4601 205.293 300.200 300.200 436.055  14.651  452.567  14.651  0.15   -0.25  0.04  0.07   -3.920532      4.920156 
1 1 1 -10 14 17 o 86.349  2.4035 77.620  293.900 293.900 74.831   5.8701  74.545   5.8701  0.00   -0.00  0.00  0.00   0.1658096      4.806972 
1 1 1 -10 14 18 o 28.416  5.2100 14.860  242.000 242.000 7.2541   4.2474  9.6403   4.2474  -0.07  -0.14  0.03  -0.05  -3.819010      10.42004 
1 1 1 -10 14 19 o 148.396 2.4181 145.158 73.400  73.400  241.197  10.118  200.966  10.118  1.12   3.76   0.99  -0.65  13.55542       4.836105 
1 1 1 -10 14 20 o 69.559  3.0920 63.553  261.400 261.400 43.858   6.0610  53.451   6.0610  -0.03  -0.19  0.01  -0.00  -6.895210      6.184022 
1 1 1 -10 14 21 o 53.119  3.6031 46.335  286.100 286.100 25.580   5.3928  31.259   5.3928  0.09   -0.30  0.07  0.04   -5.345737      7.206163 
1 1 1 -10 14 22 o 157.003 2.0782 151.911 51.700  51.700  229.457  9.2107  264.964  9.2107  1.17   1.49   0.10  -0.40  -11.30766      4.156404 
1 1 1 -10 14 23 o 149.018 2.0742 145.526 248.800 248.800 234.277  8.7335  210.940  8.7335  -0.67  -1.74  0.61  -0.56  7.830322       4.148448 
1 1 1 -10 14 24 o 15.582  6.5842 5.8139  0.0000  0.0000  0.1909   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 14 25 o 155.179 2.1465 151.406 109.800 109.800 223.826  9.4016  259.571  9.4016  -0.53  1.48   0.22  0.18   -11.51749      4.292933 
1 1 1 -10 14 26 o 84.766  2.3982 80.870  167.300 167.300 56.171   5.6314  89.960   5.6314  -2.23  0.50   -0.19 0.09   -19.93056      4.796317 
1 1 1 -10 14 27 o 106.361 2.2577 103.429 54.600  54.600  132.005  6.7291  96.355   6.7291  1.97   2.76   0.21  -0.60  16.75885       4.515496 
1 1 1 -10 14 28 o 88.996  2.8063 86.096  230.400 230.400 78.363   7.0632  80.940   7.0632  -0.08  -0.09  0.02  -0.12  -1.447884      5.612527 
1 1 1 -10 14 29 o 18.303  7.8709 12.592  0.0000  0.0000  -0.2386  5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 14 30 o 58.432  5.2680 52.983  0.0000  0.0000  34.552   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 14 31 o 136.093 2.6579 132.707 9.3000  9.3000  173.954  10.213  199.439  10.213  0.88   0.14   -0.13 -0.04  -9.362961      5.315833 
1 1 1 -10 14 32 o 78.289  3.2550 74.823  323.700 323.700 60.562   7.2063  63.330   7.2063  0.15   -0.11  -0.06 0.19   -1.767815      6.510030 
1 1 1 -10 14 33 o 81.627  5.3204 77.198  0.0000  0.0000  67.768   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 14 34 o 81.715  5.9571 77.574  0.0000  0.0000  68.293   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 14 35 o 59.041  8.4873 55.335  0.0000  0.0000  36.557   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 14 36 o 39.650  11.886 29.871  0.0000  0.0000  17.801   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 14 37 o 60.497  9.1903 55.248  0.0000  0.0000  39.038   11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 14 38 o 140.889 6.6392 137.321 0.0000  0.0000  205.977  18.708  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 15 1  o 248.759 2.7049 242.497 340.900 340.900 665.656  18.994  576.268  18.994  2.11   -0.73  -0.19 0.15   17.96663       5.409745 
1 1 1 -10 15 2  o 135.713 1.7216 129.141 128.300 128.300 167.130  6.5859  202.398  6.5859  -1.58  2.00   0.10  0.42   -12.99365      3.443293 
1 1 1 -10 15 3  o 126.672 1.6040 122.569 143.200 143.200 145.558  5.7269  176.340  5.7269  -2.46  1.84   -0.20 0.67   -12.15028      3.207909 
1 1 1 -10 15 4  o 76.263  1.4603 69.077  293.200 293.200 58.939   3.1498  57.460   3.1498  0.06   -0.13  0.16  0.16   0.9699631      2.920652 
1 1 1 -10 15 5  o 31.682  2.5612 17.496  174.600 174.600 10.786   2.2908  9.3539   2.2908  -0.42  0.04   -0.51 0.10   2.259512       5.122459 
1 1 1 -10 15 6  o 221.156 2.4418 215.549 144.300 144.300 499.385  15.272  480.629  15.272  -0.12  0.08   -0.01 0.02   4.240356       4.883520 
1 1 1 -10 15 7  o 289.431 2.9911 282.553 348.600 348.600 822.334  24.482  857.649  24.482  1.67   -0.34  -1.24 0.52   -6.100891      5.982297 
1 1 1 -10 15 8  o 68.208  2.9000 54.672  341.100 341.100 50.063   5.5837  43.333   5.5837  0.13   -0.05  -0.01 0.01   4.932770       5.799955 
1 1 1 -10 15 9  o 164.895 2.0876 160.741 117.400 117.400 268.209  9.7357  276.322  9.7357  -0.08  0.15   0.03  0.05   -2.460083      4.175230 
1 1 1 -10 15 10 o 157.614 1.9806 152.939 124.300 124.300 246.065  8.8290  251.363  8.8290  -0.08  0.12   0.03  0.09   -1.680496      3.961125 
1 1 1 -10 15 11 o 114.908 2.0122 110.821 349.000 349.000 135.727  6.5382  128.712  6.5382  1.17   -0.23  -1.75 0.71   3.052635       4.024453 
1 1 1 -10 15 12 o 104.980 1.8661 97.452  334.000 334.000 104.993  5.5360  115.779  5.5360  0.73   -0.35  -0.18 0.23   -5.137016      3.732202 
1 1 1 -10 15 13 o 248.837 2.7097 242.788 202.000 202.000 581.470  19.042  660.931  19.042  -2.74  -1.11  -0.39 -0.37  -15.96635      5.419397 
1 1 1 -10 15 14 o 73.616  2.0491 68.479  135.700 135.700 65.955   4.1997  43.715   4.1997  -2.78  2.71   -0.02 0.83   15.10493       4.098259 
1 1 1 -10 15 15 o 180.312 2.3055 175.767 308.300 308.300 305.339  11.740  346.668  11.740  0.97   -1.23  0.06  0.25   -11.46045      4.610962 
1 1 1 -10 15 16 o 229.792 2.6508 223.991 62.200  62.200  533.508  17.228  524.965  17.228  0.04   0.07   0.02  -0.03  1.858780       5.301582 
1 1 1 -10 15 17 o 97.672  2.4501 91.756  190.600 190.600 107.904  6.7291  84.042   6.7291  -1.57  -0.29  -0.26 -0.10  12.21538       4.900270 
1 1 1 -10 15 18 o 142.965 2.2440 138.322 135.200 135.200 196.098  9.0676  213.613  9.0676  -0.60  0.60   -0.00 0.30   -6.125534      4.487928 
1 1 1 -10 15 19 o 167.619 2.4692 163.267 52.500  52.500  265.966  11.692  297.703  11.692  0.72   0.94   0.07  -0.25  -9.466858      4.938386 
1 1 1 -10 15 20 f 123.821 2.4156 117.040 82.700  82.700  144.174  8.4472  163.503  8.4472  0.11   0.85   0.19  -0.05  -7.804947      4.831151 
1 1 1 -10 15 21 o 100.714 2.5814 97.016  91.300  91.300  97.978   7.3495  105.566  7.3495  -0.01  0.31   0.11  0.01   -3.767189      5.162780 
1 1 1 -10 15 22 o 174.884 2.7406 170.444 89.700  89.700  300.041  13.554  314.024  13.554  0.00   0.15   0.02  -0.00  -3.997833      5.481200 
1 1 1 -10 15 23 o 40.370  5.2016 29.783  0.0000  0.0000  16.417   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 15 24 o 144.466 2.1045 140.542 22.900  22.900  220.294  8.5903  198.484  8.5903  1.24   0.52   -0.32 -0.33  7.548447       4.208954 
1 1 1 -10 15 25 o 97.800  2.5212 92.473  249.000 249.000 91.392   6.9677  100.841  6.9677  -0.21  -0.54  0.18  -0.16  -4.830978      5.042372 
1 1 1 -10 15 26 f 72.027  2.8443 66.836  55.900  55.900  57.269   5.7746  47.342   5.7746  0.59   0.87   0.16  -0.40  6.890930       5.688612 
1 1 1 -10 15 27 o 174.724 2.4190 170.139 301.600 301.600 269.450  11.883  346.477  11.883  2.10   -3.41  0.24  0.48   -22.04236      4.837961 
1 1 1 -10 15 28 f 91.697  2.4450 89.269  154.200 154.200 101.652  6.2519  68.961   6.2519  -2.95  1.43   -0.29 0.37   17.82549       4.889917 
1 1 1 -10 15 29 o 39.548  7.2056 11.200  0.0000  0.0000  16.513   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 15 30 o 163.690 2.5255 159.807 31.800  31.800  268.162  11.692  271.216  11.692  0.21   0.13   -0.43 -0.86  -0.9329529     5.050924 
1 1 1 -10 15 31 o 38.154  7.8366 33.035  0.0000  0.0000  15.606   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 15 32 o 92.016  4.2789 89.686  0.0000  0.0000  85.665   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 15 33 o 76.414  5.6521 73.517  0.0000  0.0000  59.655   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 15 34 o 175.886 4.6534 171.432 0.0000  0.0000  314.311  16.369  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 15 35 o 69.362  9.5638 64.667  0.0000  0.0000  51.590   13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 15 36 o 71.005  10.485 65.946  0.0000  0.0000  55.026   14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 16 1  o 186.432 2.1985 181.531 242.800 242.800 383.845  11.549  314.024  11.549  -1.60  -3.11  0.27  -0.37  18.72545       4.397057 
1 1 1 -10 16 2  o 321.866 3.4392 313.722 246.100 246.100 1055.47  31.307  1023.83  31.307  -0.26  -0.58  0.22  -0.25  4.915253       6.878436 
1 1 1 -10 16 3  o 177.294 2.1900 173.123 228.900 228.900 326.480  10.977  303.286  10.977  -0.96  -1.09  0.09  -0.64  6.541077       4.380044 
1 1 1 -10 16 4  o 120.698 1.6808 115.311 307.300 307.300 135.584  5.7269  156.392  5.7269  0.96   -1.26  0.10  0.37   -8.619751      3.361514 
1 1 1 -10 16 5  o 186.497 2.4720 181.755 235.300 235.300 364.946  13.029  332.350  13.029  -0.30  -0.43  0.02  -0.05  8.738876       4.943905 
1 1 1 -10 16 6  f 168.808 1.9593 164.614 284.100 284.100 281.142  9.3539  289.494  9.3539  0.07   -0.29  0.16  0.08   -2.473724      3.918504 
1 1 1 -10 16 7  o 108.213 1.6374 95.936  205.000 205.000 115.254  5.0110  119.167  5.0110  -0.22  -0.10  -0.13 -0.16  -1.808174      3.274737 
1 1 1 -10 16 8  o 96.533  2.0859 92.221  110.400 110.400 85.426   5.6792  101.557  5.6792  -0.40  1.08   0.18  0.16   -8.355057      4.171716 
1 1 1 -10 16 9  o 257.268 2.9454 250.842 230.900 230.900 611.346  21.380  718.200  21.380  -2.76  -3.40  0.15  -0.74  -20.76706      5.890816 
1 1 1 -10 16 10 f 103.701 1.8143 97.915  318.300 318.300 119.835  5.2974  96.116   5.2974  0.98   -0.87  -0.02 0.15   11.43621       3.628653 
1 1 1 -10 16 11 o 41.111  3.2850 15.624  73.800  73.800  17.562   3.8179  16.369   3.8179  0.07   0.25   0.55  -0.35  1.451092       6.569960 
1 1 1 -10 16 12 o 92.766  2.0045 88.006  274.200 274.200 80.224   5.2496  92.346   5.2496  0.06   -0.86  0.25  0.04   -6.533577      4.008975 
1 1 1 -10 16 13 o 138.390 2.0607 134.573 189.200 189.200 195.096  8.0654  188.558  8.0654  -0.29  -0.05  -0.22 -0.07  2.362244       4.121476 
1 1 1 -10 16 14 o 186.883 2.2304 182.194 150.200 150.200 356.260  11.788  343.566  11.788  -0.32  0.19   -0.09 0.16   3.396408       4.460714 
1 1 1 -10 16 15 o 195.329 2.3887 190.960 239.600 239.600 410.189  13.172  355.544  13.172  -2.40  -4.09  0.90  -1.61  13.98767       4.777486 
1 1 1 -10 16 16 o 79.246  2.8139 71.059  260.200 260.200 76.836   6.2041  50.540   6.2041  -0.32  -1.84  0.22  -0.08  16.59134       5.627819 
1 1 1 -10 16 17 o 203.137 2.5253 198.228 86.900  86.900  407.230  14.508  420.449  14.508  0.03   0.58   0.53  -0.06  -3.253845      5.050656 
1 1 1 -10 16 18 o 55.760  3.5708 50.880  141.200 141.200 30.925   5.6314  31.641   5.6314  -0.05  0.04   -0.06 0.26   -0.6419106     7.141694 
1 1 1 -10 16 19 o 39.293  4.1903 33.795  0.0000  0.0000  15.510   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 16 20 o 111.477 3.3241 104.239 213.600 213.600 108.190  10.404  143.077  10.404  -1.21  -0.80  -0.07 -0.17  -15.64735      6.648229 
1 1 1 -10 16 21 o 85.107  3.3885 78.033  245.400 245.400 64.523   8.1131  81.847   8.1131  -0.65  -1.42  0.34  -0.39  -10.17765      6.776961 
1 1 1 -10 16 22 o 56.248  4.2423 50.755  0.0000  0.0000  31.832   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 16 23 o 79.726  3.6840 73.924  312.800 312.800 62.137   8.3040  66.289   8.3040  0.07   -0.07  0.00  0.04   -2.603905      7.367919 
1 1 1 -10 16 24 o 107.331 2.8622 103.565 323.900 323.900 112.438  8.6858  119.549  8.6858  0.34   -0.25  -0.09 0.29   -3.312599      5.724340 
1 1 1 -10 16 25 o 70.521  4.1958 66.801  0.0000  0.0000  50.110   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 16 26 o 47.998  3.4123 41.287  218.300 218.300 30.496   4.4861  17.038   4.4861  -0.77  -0.61  -0.02 -0.09  14.01960       6.824572 
1 1 1 -10 16 27 o 61.250  3.2957 55.285  252.600 252.600 45.433   5.6314  31.068   5.6314  -0.14  -0.44  0.02  -0.02  11.72646       6.591372 
1 1 1 -10 16 28 o 65.975  3.3462 63.286  271.000 271.000 58.892   6.0132  31.355   6.0132  0.06   -3.40  0.51  0.02   20.86910       6.692375 
1 1 1 -10 16 29 f 67.551  4.4862 65.633  0.0000  0.0000  46.197   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 16 30 o 46.714  7.6111 41.129  0.0000  0.0000  22.669   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 16 31 o 142.865 4.6433 139.248 0.0000  0.0000  207.075  13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 16 32 o 26.832  11.141 17.794  0.0000  0.0000  3.3884   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 16 33 o 67.055  6.3343 64.359  0.0000  0.0000  46.388   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 16 34 o 29.926  10.690 16.720  0.0000  0.0000  8.9244   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 17 1  o 96.335  1.8286 93.136  258.200 258.200 102.607  4.9633  83.708   4.9633  -0.25  -1.21  0.20  -0.09  9.808846       3.657294 
1 1 1 -10 17 2  o 100.768 1.6597 96.489  58.300  58.300  96.021   4.7247  107.427  4.7247  0.48   0.77   0.15  -0.30  -5.659554      3.319313 
1 1 1 -10 17 3  o 236.570 2.7727 230.469 21.200  21.200  601.896  18.517  521.958  18.517  2.03   0.79   -0.22 -0.20  16.89514       5.545301 
1 1 1 -10 17 4  o 115.875 1.8441 109.355 26.200  26.200  150.570  6.0132  119.215  6.0132  0.85   0.42   -0.04 -0.05  13.52953       3.688285 
1 1 1 -10 17 5  o 96.210  2.0041 91.300  265.300 265.300 85.426   5.4405  100.268  5.4405  -0.15  -1.78  0.76  -0.13  -7.713409      4.008226 
1 1 1 -10 17 6  o 239.078 2.5844 232.848 228.300 228.300 551.977  17.467  594.356  17.467  -0.92  -1.03  0.05  -0.41  -8.863022      5.168770 
1 1 1 -10 17 7  o 105.493 1.8159 101.295 122.500 122.500 124.226  5.3928  99.314   5.3928  -1.57  2.47   0.35  0.76   11.80745       3.631789 
1 1 1 -10 17 8  o 180.866 2.2669 176.393 220.200 220.200 327.387  11.597  328.151  11.597  -0.02  -0.02  -0.04 -0.22  -0.2110748     4.533900 
1 1 1 -10 17 9  o 95.036  2.2303 91.897  42.100  42.100  80.415   5.9655  101.175  5.9655  0.29   0.26   -0.00 -0.02  -10.92211      4.460616 
1 1 1 -10 17 10 o 164.061 2.2215 159.953 214.600 214.600 270.834  10.308  268.591  10.308  -0.04  -0.03  -0.02 -0.06  0.6835938      4.442975 
1 1 1 -10 17 11 o 70.571  2.8930 65.802  288.100 288.100 57.651   5.7269  42.856   5.7269  0.56   -1.71  0.45  0.33   10.48203       5.785974 
1 1 1 -10 17 12 o 49.075  3.3047 36.030  21.400  21.400  20.140   4.5338  28.634   4.5338  1.32   0.52   -0.42 -0.39  -8.654957      6.609301 
1 1 1 -10 17 13 o 155.623 2.2339 151.633 275.200 275.200 248.404  9.8312  237.189  9.8312  0.07   -0.74  0.64  0.12   3.603302       4.467888 
1 1 1 -10 17 14 o 151.720 2.3025 147.979 206.200 206.200 236.043  9.8789  225.639  9.8789  -0.31  -0.15  -0.10 -0.13  3.428650       4.605049 
1 1 1 -10 17 15 o 74.635  2.9181 69.494  283.600 283.600 58.176   6.1564  53.785   6.1564  0.04   -0.15  0.05  0.02   2.941406       5.836127 
1 1 1 -10 17 16 o 134.154 2.3646 131.025 191.100 191.100 179.299  8.9721  181.781  8.9721  -0.18  -0.04  -0.58 -0.24  -0.9249268     4.729175 
1 1 1 -10 17 17 o 107.179 2.5348 103.842 246.000 246.000 113.440  7.6836  117.210  7.6836  -0.09  -0.21  0.19  -0.21  -1.758827      5.069689 
1 1 1 -10 17 18 f 175.215 2.4676 170.895 31.900  31.900  324.047  12.217  292.835  12.217  1.60   1.00   -0.32 -0.66  8.906662       4.935296 
1 1 1 -10 17 19 o 109.734 2.7693 106.841 96.500  96.500  125.848  8.5903  116.399  8.5903  -0.09  0.80   0.62  0.14   4.305580       5.538661 
1 1 1 -10 17 20 o 84.432  3.0699 81.140  324.900 324.900 64.618   7.3018  79.365   7.3018  0.81   -0.57  -0.09 0.24   -8.732941      6.139762 
1 1 1 -10 17 21 o 90.902  3.2288 87.614  0.0000  0.0000  82.992   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 17 22 o 109.448 3.0938 106.932 22.300  22.300  109.670  9.5448  132.434  9.5448  1.82   0.75   -0.45 -0.44  -10.39964      6.187507 
1 1 1 -10 17 23 o 40.042  5.0057 34.791  0.0000  0.0000  16.226   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 17 24 o 67.422  4.2470 63.917  0.0000  0.0000  45.863   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 17 25 o 46.269  9.6508 42.631  0.0000  0.0000  23.242   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 17 26 o 100.341 5.2318 97.799  0.0000  0.0000  102.368  10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 17 27 o 22.835  9.8983 9.8294  0.0000  0.0000  -0.2386  8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 17 28 o 108.124 5.3187 105.387 0.0000  0.0000  119.167  11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 17 29 o 62.774  5.6258 58.113  0.0000  0.0000  40.279   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 17 30 o 53.455  5.8477 47.228  0.0000  0.0000  29.350   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 17 31 o 38.542  12.625 24.145  0.0000  0.0000  16.703   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 17 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 18 1  o 61.680  2.1788 53.621  116.400 116.400 47.629   3.7225  29.684   3.7225  -0.61  1.24   0.08  0.11   14.54623       4.357646 
1 1 1 -10 18 2  o 117.021 1.8029 113.970 51.700  51.700  141.120  5.9655  133.246  5.9655  0.24   0.30   0.04  -0.17  3.364548       3.605808 
1 1 1 -10 18 3  o 110.614 2.4122 106.855 91.300  91.300  128.616  7.5404  116.924  7.5404  -0.02  0.75   0.33  0.02   5.285240       4.824401 
1 1 1 -10 18 4  o 41.397  3.4316 38.631  85.100  85.100  29.493   3.3884  8.5426   3.3884  0.46   5.45   0.99  -0.17  25.69136       6.863133 
1 1 1 -10 18 5  o 81.272  1.9739 74.545  81.900  81.900  69.295   4.5338  63.139   4.5338  0.03   0.21   0.04  -0.01  3.787537       3.947838 
1 1 1 -10 18 6  o 220.014 2.4848 214.539 125.400 125.400 488.981  15.463  482.252  15.463  -0.10  0.14   0.07  0.19   1.529236       4.969641 
1 1 1 -10 18 7  o 78.029  2.5646 74.362  91.300  91.300  54.215   5.6314  68.389   5.6314  -0.03  1.18   0.29  0.01   -9.082573      5.129290 
1 1 1 -10 18 8  o 66.262  2.4233 63.173  68.200  68.200  30.209   4.3429  60.466   4.3429  2.43   6.09   0.97  -0.92  -22.83130      4.846564 
1 1 1 -10 18 9  o 131.447 2.0428 127.508 103.700 103.700 164.791  7.5881  181.781  7.5881  -0.24  0.98   0.32  0.16   -6.462585      4.085666 
1 1 1 -10 18 10 o 259.481 3.0372 252.640 260.300 260.300 691.092  22.287  662.744  22.287  -0.19  -1.11  0.78  -0.28  5.462463       6.074434 
1 1 1 -10 18 11 o 217.773 2.7821 212.242 207.300 207.300 465.262  17.133  487.740  17.133  -0.31  -0.16  -0.05 -0.07  -5.160873      5.564213 
1 1 1 -10 18 12 o 102.877 2.4153 99.443  54.500  54.500  113.679  7.0154  99.027   7.0154  0.35   0.49   0.04  -0.11  7.120766       4.830605 
1 1 1 -10 18 13 o 51.506  3.2277 39.547  68.700  68.700  35.602   4.5338  19.090   4.5338  0.41   1.06   0.08  -0.07  16.02968       6.455477 
1 1 1 -10 18 14 o 84.518  2.5439 82.158  251.200 251.200 65.191   6.0610  78.649   6.0610  -0.54  -1.60  0.60  -0.46  -7.961716      5.087705 
1 1 1 -10 18 15 o 72.162  2.9491 64.521  158.100 158.100 55.169   6.0132  49.728   6.0132  -0.15  0.06   -0.03 0.03   3.769653       5.898291 
1 1 1 -10 18 16 o 88.283  2.6017 84.398  75.800  75.800  82.276   6.4905  74.545   6.4905  0.10   0.40   0.13  -0.07  4.378700       5.203367 
1 1 1 -10 18 17 o 72.281  3.2448 67.518  337.700 337.700 52.544   6.6336  52.878   6.6336  0.02   -0.01  -0.10 0.09   -0.2310944     6.489595 
1 1 1 -10 18 18 o 42.221  3.8997 23.646  0.0000  0.0000  17.944   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 18 19 o 60.080  3.6142 54.008  0.0000  0.0000  36.318   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 18 20 o 104.042 3.3744 100.037 254.500 254.500 112.772  9.9266  106.234  9.9266  -0.09  -0.31  0.18  -0.11  3.142082       6.748762 
1 1 1 -10 18 21 o 104.649 4.6744 101.789 0.0000  0.0000  110.720  9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 18 22 o 108.341 5.1098 105.431 0.0000  0.0000  119.167  11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 18 23 o 82.987  5.4058 80.042  0.0000  0.0000  70.107   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 18 24 o 25.149  10.585 19.776  0.0000  0.0000  1.9090   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 18 25 o 66.290  7.2713 62.749  0.0000  0.0000  45.529   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 18 26 o 122.550 5.1988 119.447 0.0000  0.0000  153.003  12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 18 27 o 79.011  7.0368 75.836  0.0000  0.0000  64.857   11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 18 28 o 66.390  8.4824 62.964  0.0000  0.0000  46.579   11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 18 29 o 58.911  8.4251 46.575  0.0000  0.0000  36.748   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 19 1  o 52.387  2.3372 41.954  255.000 255.000 21.333   3.3884  34.552   3.3884  -0.40  -1.50  0.21  -0.12  -12.61714      4.674388 
1 1 1 -10 19 2  o 95.053  2.2194 90.918  151.100 151.100 92.871   5.9655  88.480   5.9655  -0.21  0.12   -0.09 0.14   2.309563       4.438768 
1 1 1 -10 19 3  o 84.061  2.0703 79.847  19.200  19.200  75.261   4.9156  66.623   4.9156  0.81   0.28   -0.32 -0.25  5.137962       4.140691 
1 1 1 -10 19 4  o 93.090  2.1060 89.571  65.900  65.900  81.322   5.5360  92.728   5.5360  0.32   0.72   0.16  -0.18  -6.126328      4.211931 
1 1 1 -10 19 5  o 89.358  2.0624 85.201  263.100 263.100 86.094   5.2019  74.306   5.2019  -0.06  -0.51  0.09  -0.02  6.595886       4.124822 
1 1 1 -10 19 6  o 147.644 2.1718 144.065 272.500 272.500 223.635  9.0676  213.899  9.0676  0.03   -0.66  0.60  0.05   3.297012       4.343514 
1 1 1 -10 19 7  o 66.269  2.8368 59.453  40.400  40.400  39.897   5.2974  48.679   5.2974  0.63   0.54   -0.05 -0.28  -6.625450      5.673674 
1 1 1 -10 19 8  o 47.820  2.9992 42.861  145.600 145.600 22.955   4.0565  23.098   4.0565  -0.01  0.01   -0.07 0.18   -0.1496964     5.998330 
1 1 1 -10 19 9  o 67.943  2.5816 63.808  202.500 202.500 36.604   4.8679  57.364   4.8679  -0.32  -0.13  -0.01 -0.01  -15.27739      5.163297 
1 1 1 -10 19 10 o 173.460 2.4709 169.189 60.100  60.100  306.866  12.122  297.989  12.122  0.19   0.33   0.18  -0.31  2.558701       4.941869 
1 1 1 -10 19 11 o 43.859  3.8620 38.759  223.400 223.400 10.499   4.1520  31.784   4.1520  -1.44  -1.36  -0.01 -0.16  -24.71158      7.723973 
1 1 1 -10 19 12 o 122.601 2.2440 119.854 114.900 114.900 155.437  7.7790  146.561  7.7790  -0.38  0.83   0.53  0.63   3.620148       4.488061 
1 1 1 -10 19 13 f 43.353  6.3848 35.647  0.0000  0.0000  19.137   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 19 14 o 108.342 3.2086 105.672 335.500 335.500 116.494  9.8312  120.599  9.8312  0.18   -0.08  -0.13 0.15   -1.894127      6.417180 
1 1 1 -10 19 15 o 156.176 3.0585 152.197 35.700  35.700  222.012  13.458  271.598  13.458  1.56   1.12   -0.08 -0.24  -15.87477      6.117014 
1 1 1 -10 19 16 o 67.119  4.4084 59.784  0.0000  0.0000  45.481   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 19 17 o 64.144  4.8361 61.466  0.0000  0.0000  41.663   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 19 18 o 21.592  8.9389 15.792  0.0000  0.0000  1.7181   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 19 19 o 124.633 3.9441 121.478 0.0000  0.0000  156.821  9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 19 20 f 81.020  5.1541 78.535  0.0000  0.0000  66.766   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 19 21 o 29.487  10.119 18.016  0.0000  0.0000  8.7812   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 19 22 o 51.707  7.7530 44.872  0.0000  0.0000  27.823   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 19 23 o 21.790  9.2971 6.7896  0.0000  0.0000  0.6681   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 19 24 o 81.039  5.5651 77.794  0.0000  0.0000  67.291   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 19 25 o 36.395  10.251 28.254  0.0000  0.0000  14.794   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 19 26 f 152.421 5.1506 148.561 0.0000  0.0000  237.475  15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 20 1  o 96.422  2.6648 93.758  303.300 303.300 87.192   7.2541  100.221  7.2541  0.08   -0.13  0.00  0.01   -6.756065      5.329538 
1 1 1 -10 20 2  f 128.291 2.4263 124.878 295.300 295.300 198.198  8.6858  135.727  8.6858  1.70   -3.61  0.24  0.29   24.34725       4.852566 
1 1 1 -10 20 3  o 81.013  2.1610 76.872  281.600 281.600 75.404   4.9156  57.078   4.9156  0.20   -0.98  0.09  0.04   11.31052       4.321960 
1 1 1 -10 20 4  f 119.036 2.2922 115.257 59.800  59.800  167.273  7.6359  119.549  7.6359  1.00   1.71   0.06  -0.11  20.04608       4.584462 
1 1 1 -10 20 5  o 122.992 2.1977 119.924 283.000 283.000 174.145  7.5881  131.337  7.5881  0.36   -1.54  0.09  0.05   17.40298       4.395482 
1 1 1 -10 20 6  o 73.242  3.2580 69.985  0.0000  0.0000  53.928   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 20 7  o 41.411  6.1080 37.717  0.0000  0.0000  17.467   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 20 8  o 86.101  2.9817 82.809  163.400 163.400 78.649   7.2541  71.013   7.2541  -0.17  0.05   -0.02 0.02   4.434227       5.963330 
1 1 1 -10 20 9  o 155.397 3.2249 151.477 247.300 247.300 241.675  14.174  246.304  14.174  -0.04  -0.09  0.05  -0.05  -1.489487      6.449876 
1 1 1 -10 20 10 o 61.064  3.7123 57.125  0.0000  0.0000  37.559   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 20 11 o 25.940  8.1214 8.5725  0.0000  0.0000  6.9677   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 20 12 o 92.587  3.9432 87.431  0.0000  0.0000  86.524   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 20 13 o 49.182  6.5014 46.101  0.0000  0.0000  24.817   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 20 14 o 20.748  8.9537 5.3830  0.0000  0.0000  -0.1432  6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 20 15 o 89.404  5.0711 86.194  0.0000  0.0000  81.274   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 20 16 o 74.608  3.6461 70.960  0.0000  0.0000  56.171   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 20 17 o 133.827 3.8336 130.437 0.0000  0.0000  180.874  10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 20 18 o 24.426  9.4528 20.206  0.0000  0.0000  4.4861   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 20 19 o 112.075 4.5350 109.237 0.0000  0.0000  127.566  10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 20 20 o 30.782  10.220 9.9171  0.0000  0.0000  10.022   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 20 21 o 81.374  4.6332 74.919  0.0000  0.0000  67.339   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 20 22 o 48.650  9.1646 43.661  0.0000  0.0000  25.962   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 21 1  o 93.854  4.9578 91.078  0.0000  0.0000  89.435   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 21 2  o 52.266  6.3917 48.266  0.0000  0.0000  28.014   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 21 3  o 91.117  4.8187 88.212  0.0000  0.0000  84.233   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 21 4  o 144.241 5.0126 140.587 0.0000  0.0000  211.370  14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 21 5  o 106.443 5.6493 102.500 0.0000  0.0000  115.635  12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 21 6  o 183.660 4.3655 179.011 0.0000  0.0000  341.561  16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 21 7  o 28.546  11.129 24.746  0.0000  0.0000  6.2996   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 21 8  o 113.069 4.4318 110.207 0.0000  0.0000  129.571  10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 21 9  o 26.694  9.5272 16.943  0.0000  0.0000  6.7291   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 21 10 o 117.584 4.4037 114.607 0.0000  0.0000  140.070  10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 21 11 o 28.513  10.725 15.687  0.0000  0.0000  7.0632   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 21 12 o 57.773  7.5997 52.118  0.0000  0.0000  34.743   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 21 13 o 51.392  8.2647 47.024  0.0000  0.0000  27.775   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 21 14 o 103.265 5.8000 100.649 0.0000  0.0000  109.479  11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 21 15 o 97.717  5.7386 95.244  0.0000  0.0000  97.978   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 21 16 o 58.425  7.8418 54.466  0.0000  0.0000  35.793   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 21 17 o 35.292  11.471 25.284  0.0000  0.0000  13.745   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 21 18 o 100.508 6.9563 97.613  0.0000  0.0000  105.232  13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 22 1  o 54.086  10.971 49.352  0.0000  0.0000  32.930   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 22 2  f 71.520  7.6737 69.042  0.0000  0.0000  53.546   10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 22 3  o 127.235 5.9639 124.012 0.0000  0.0000  166.462  15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 22 4  o 50.721  11.343 46.967  0.0000  0.0000  29.255   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 22 5  o 55.925  10.098 52.241  0.0000  0.0000  34.600   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 22 6  o 150.109 8.3774 146.311 0.0000  0.0000  237.809  25.151  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 22 7  o 65.271  9.2492 61.974  0.0000  0.0000  45.481   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 22 8  o 47.877  13.122 16.983  0.0000  0.0000  26.964   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 22 9  o 47.615  13.348 35.411  0.0000  0.0000  26.821   13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -10 22 10 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -10 22 11 o 43.160  13.677 37.992  0.0000  0.0000  22.049   13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  0  1  o 98.042  2.3883 44.156  0.0000  0.0000  96.307   4.6770  96.307   4.6770  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  2  o 72.030  2.4244 15.875  0.0000  0.0000  52.067   3.4839  52.067   3.4839  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  3  f 203.905 3.4193 192.466 0.0000  0.0000  416.249  13.935  416.249  13.935  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  4  o 453.332 6.8041 453.332 0.0000  0.0000  2059.05  61.660  2059.05  61.660  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  5  o 324.406 4.9971 324.406 0.0000  0.0000  1053.89  32.405  1053.89  32.405  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  6  o 50.824  1.6471 21.997  0.0000  0.0000  25.914   1.6703  25.914   1.6703  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  7  o 126.660 2.1868 13.161  0.0000  0.0000  160.592  5.5360  160.592  5.5360  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  8  o 194.175 3.4187 194.102 0.0000  0.0000  377.497  13.267  377.497  13.267  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  9  o 112.416 2.4223 100.011 0.0000  0.0000  126.564  5.4405  126.564  5.4405  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  10 o 175.934 3.1217 175.864 0.0000  0.0000  309.872  10.977  309.872  10.977  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  11 o 487.296 7.8002 487.296 0.0000  0.0000  2378.62  75.977  2378.62  75.977  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  12 o 167.526 2.9933 166.094 0.0000  0.0000  280.952  10.022  280.952  10.022  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  13 o 309.957 4.6522 309.957 0.0000  0.0000  961.640  28.825  961.640  28.825  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  14 o 260.283 4.3758 260.281 0.0000  0.0000  678.207  22.764  678.207  22.764  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  15 o 58.994  3.7110 21.805  0.0000  0.0000  35.220   4.3429  35.220   4.3429  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  16 o 512.777 9.2952 512.777 0.0000  0.0000  2635.04  95.257  2635.04  95.257  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  17 o 341.071 5.8036 341.071 0.0000  0.0000  1164.85  39.563  1164.85  39.563  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  18 o 851.146 13.560 851.146 0.0000  0.0000  7268.23  230.698 7268.23  230.698 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  19 o 166.251 3.2465 164.315 0.0000  0.0000  276.752  10.786  276.752  10.786  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  20 o 459.811 6.9108 459.811 0.0000  0.0000  2117.37  63.521  2117.37  63.521  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  21 o 711.524 11.191 711.524 0.0000  0.0000  5078.60  159.160 5078.60  159.160 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  22 o 577.285 9.2851 577.285 0.0000  0.0000  3341.40  107.141 3341.40  107.141 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  23 o 16.204  9.2759 1.2252  0.0000  0.0000  3.4361   4.6770  3.4361   4.6770  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  24 o 121.637 3.3011 118.169 0.0000  0.0000  148.326  8.0176  148.326  8.0176  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  25 f 133.150 3.3020 123.606 0.0000  0.0000  177.677  8.7812  177.677  8.7812  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  26 o 79.481  3.7101 79.323  0.0000  0.0000  63.616   5.8701  63.616   5.8701  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  27 o 104.620 3.6361 104.601 0.0000  0.0000  109.909  7.5881  109.909  7.5881  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  28 o 26.532  11.933 23.235  0.0000  0.0000  10.261   6.7291  10.261   6.7291  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  29 o 26.785  12.490 4.2377  0.0000  0.0000  10.595   7.3972  10.595   7.3972  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  30 o 274.493 5.0458 274.493 0.0000  0.0000  755.329  27.680  755.329  27.680  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  31 o 97.841  4.7553 95.690  0.0000  0.0000  96.546   9.2585  96.546   9.2585  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  32 o 61.547  7.8433 41.587  0.0000  0.0000  39.850   9.4016  39.850   9.4016  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  33 o 234.639 4.9066 234.639 0.0000  0.0000  552.263  23.003  552.263  23.003  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  34 o 276.948 5.5019 276.948 0.0000  0.0000  769.599  30.448  769.599  30.448  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  35 o 212.298 5.7078 212.298 0.0000  0.0000  452.758  24.196  452.758  24.196  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  36 o 15.981  10.966 8.0341  0.0000  0.0000  -5.8223  10.690  -5.8223  10.690  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  37 o 28.343  13.949 14.887  0.0000  0.0000  12.074   9.3539  12.074   9.3539  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  38 o 55.660  12.093 53.635  0.0000  0.0000  35.364   11.788  35.364   11.788  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  39 o 99.413  7.1552 99.413  0.0000  0.0000  100.936  14.079  100.936  14.079  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  40 o 30.386  16.283 22.641  0.0000  0.0000  13.935   13.410  13.935   13.410  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  41 o 97.631  7.8721 97.618  0.0000  0.0000  98.121   15.176  98.121   15.176  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  42 o 93.083  8.6504 93.083  0.0000  0.0000  90.103   15.844  90.103   15.844  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -9  0  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  0  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  1  1  o 318.995 3.1484 312.463 321.100 321.100 986.982  28.396  1050.74  28.396  2.18   -1.76  -0.38 1.73   -9.993774      6.296741 
1 1 1 -9  1  2  o 361.585 3.1283 354.043 188.300 188.300 1360.18  31.975  1258.34  31.975  -3.79  -0.56  -1.59 -0.48  14.08289       6.256541 
1 1 1 -9  1  3  o 516.021 4.0202 502.572 12.500  12.500  2582.88  58.653  2753.25  58.653  2.29   0.51   -0.53 -0.25  -16.50851      8.040331 
1 1 1 -9  1  4  o 276.542 2.1680 266.150 297.900 297.900 869.771  16.847  667.230  16.847  7.67   -14.48 1.96  2.88   36.62036       4.336054 
1 1 1 -9  1  5  o 363.638 2.7238 355.687 273.400 273.400 1333.46  28.014  1313.51  28.014  0.03   -0.57  0.88  0.10   2.742920       5.447538 
1 1 1 -9  1  6  o 107.299 1.1411 93.799  145.800 145.800 72.350   3.2452  167.846  3.2452  -36.32 24.72  -4.39 11.13  -44.49972      2.282253 
1 1 1 -9  1  7  o 280.940 2.1201 273.586 253.100 253.100 793.842  16.847  785.491  16.847  -0.07  -0.22  0.31  -0.21  1.486359       4.240220 
1 1 1 -9  1  8  o 239.885 2.1953 223.309 334.200 334.200 593.210  14.890  558.467  14.890  1.33   -0.64  -0.42 0.54   7.241653       4.390594 
1 1 1 -9  1  9  o 307.790 2.4210 299.192 309.200 309.200 890.293  21.046  1007.07  21.046  2.67   -3.28  0.18  0.85   -18.97086      4.842008 
1 1 1 -9  1  10 o 369.793 3.0143 358.237 139.000 139.000 1481.12  31.450  1259.96  31.450  -9.15  7.96   -0.47 3.39   29.90234       6.028580 
1 1 1 -9  1  11 o 409.170 3.1425 396.918 73.800  73.800  1820.05  36.270  1536.33  36.270  2.93   10.11  1.68  -1.06  34.67010       6.284948 
1 1 1 -9  1  12 o 829.830 7.4971 808.455 306.500 306.500 6581.25  175.816 7240.03  175.816 2.96   -4.01  0.31  1.02   -39.69391      14.99429 
1 1 1 -9  1  13 o 229.330 1.8993 221.395 213.100 213.100 470.416  12.265  584.715  12.265  -7.38  -4.81  -0.77 -1.75  -24.92027      3.798563 
1 1 1 -9  1  14 o 245.400 2.0217 228.646 83.900  83.900  612.252  14.031  592.494  14.031  0.03   0.24   0.05  -0.01  4.025620       4.043328 
1 1 1 -9  1  15 o 290.384 2.4413 280.157 265.600 265.600 870.010  20.044  817.370  20.044  -0.16  -2.05  0.90  -0.14  9.063812       4.882683 
1 1 1 -9  1  16 o 531.677 4.2411 517.992 107.200 107.200 2638.00  63.664  3027.81  63.664  -1.93  6.24   0.83  0.57   -36.65857      8.482126 
1 1 1 -9  1  17 o 293.551 2.3913 283.586 244.000 244.000 963.310  19.758  766.305  19.758  -5.52  -11.33 1.68  -2.15  33.55551       4.782652 
1 1 1 -9  1  18 o 90.222  1.5763 81.927  290.000 290.000 104.897  3.9134  60.896   3.9134  2.66   -7.29  1.24  1.04   24.38525       3.152535 
1 1 1 -9  1  19 o 423.991 3.3551 413.447 114.600 114.600 1768.42  40.231  1829.55  40.231  -0.26  0.58   0.13  0.15   -7.209412      6.710281 
1 1 1 -9  1  20 o 283.329 2.3525 268.983 230.700 230.700 790.979  18.851  815.223  18.851  -0.17  -0.20  0.01  -0.07  -4.278381      4.705061 
1 1 1 -9  1  21 o 842.500 6.2934 820.977 57.200  57.200  7248.86  149.949 6992.48  149.949 0.66   1.03   0.14  -0.31  15.21503       12.58670 
1 1 1 -9  1  22 o 303.141 2.5235 295.167 114.800 114.800 962.833  21.619  877.073  21.619  -1.50  3.25   0.83  0.98   14.14523       5.046973 
1 1 1 -9  1  23 o 153.194 1.6809 148.445 293.800 293.800 211.084  7.2541  259.667  7.2541  2.97   -6.73  1.50  1.64   -15.85674      3.361790 
1 1 1 -9  1  24 o 119.389 1.7673 111.840 299.200 299.200 137.970  5.9655  147.277  5.9655  0.69   -1.24  0.74  1.20   -3.897438      3.534623 
1 1 1 -9  1  25 o 283.611 2.4465 276.681 332.000 332.000 774.276  19.615  836.269  19.615  1.97   -1.05  -0.32 0.47   -10.92932      4.893096 
1 1 1 -9  1  26 o 179.149 1.9311 173.117 4.3000  4.3000  327.864  9.7834  314.454  9.7834  0.71   0.05   -0.40 -0.06  3.742813       3.862183 
1 1 1 -9  1  27 o 114.350 1.8092 108.686 139.500 139.500 116.160  5.8223  146.370  5.8223  -2.55  2.18   -0.11 0.69   -13.20915      3.618430 
1 1 1 -9  1  28 o 82.532  2.0445 77.294  135.800 135.800 67.625   4.7724  68.723   4.7724  -0.12  0.12   -0.02 0.74   -0.6649857     4.088926 
1 1 1 -9  1  29 o 253.360 2.4647 246.643 316.400 316.400 658.831  17.658  626.904  17.658  1.37   -1.30  -0.06 1.22   6.300812       4.929325 
1 1 1 -9  1  30 o 120.016 2.0541 114.385 222.200 222.200 150.474  6.9677  138.018  6.9677  -1.07  -0.97  -0.09 -0.96  5.189316       4.108106 
1 1 1 -9  1  31 o 120.524 2.1457 113.992 253.000 253.000 155.533  7.3018  135.680  7.3018  -0.32  -1.06  0.19  -0.13  8.236198       4.291415 
1 1 1 -9  1  32 f 36.634  5.2935 21.605  17.400  17.400  8.9721   5.3928  19.233   5.3928  1.13   0.35   -0.21 -0.15  -14.21476      10.58710 
1 1 1 -9  1  33 f 132.100 2.1213 126.666 159.600 159.600 180.827  7.9222  168.752  7.9222  -0.65  0.24   -0.22 0.19   4.570099       4.242515 
1 1 1 -9  1  34 o 187.020 2.1952 182.345 205.700 205.700 330.060  11.597  371.055  11.597  -1.62  -0.78  -0.22 -0.28  -10.96005      4.390356 
1 1 1 -9  1  35 o 219.105 2.6659 213.689 109.400 109.400 499.337  16.513  463.162  16.513  -0.42  1.20   0.29  0.23   8.255157       5.331849 
1 1 1 -9  1  36 o 101.654 3.3490 96.234  205.300 205.300 88.480   9.5448  120.121  9.5448  -2.59  -1.23  -0.42 -0.51  -15.56316      6.698081 
1 1 1 -9  1  37 o 153.873 2.8846 149.864 108.000 108.000 281.095  12.408  197.530  12.408  -0.87  2.68   0.16  0.12   27.15387       5.769157 
1 1 1 -9  1  38 o 26.211  10.859 9.9312  0.0000  0.0000  2.0521   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  1  39 f 129.438 2.9988 126.012 292.200 292.200 164.410  10.977  172.141  10.977  0.02   -0.04  0.00  0.00   -2.986488      5.997576 
1 1 1 -9  1  40 o 130.951 3.1577 127.584 12.500  12.500  147.611  11.597  199.153  11.597  1.57   0.35   -0.12 -0.06  -19.67982      6.315393 
1 1 1 -9  1  41 o 174.812 3.6060 170.435 139.800 139.800 288.540  17.801  328.628  17.801  -0.66  0.56   -0.02 0.13   -11.46609      7.212080 
1 1 1 -9  1  42 o 105.710 8.3972 102.229 0.0000  0.0000  114.872  17.753  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  1  43 o 53.047  16.998 49.863  0.0000  0.0000  32.023   20.378  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  1  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  1  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  2  1  o 275.436 2.7998 266.446 220.800 220.800 748.075  21.810  770.648  21.810  -0.11  -0.10  -0.00 -0.03  -4.097778      5.599555 
1 1 1 -9  2  2  o 345.151 2.9676 335.375 92.200  92.200  1113.21  28.921  1274.47  28.921  -0.18  4.61   0.84  0.07   -23.36075      5.935162 
1 1 1 -9  2  3  o 368.569 2.9841 355.365 325.000 325.000 1480.21  31.021  1244.55  31.021  11.67  -8.17  -1.47 4.03   31.96979       5.968188 
1 1 1 -9  2  4  o 346.062 2.7967 336.599 146.500 146.500 1136.26  27.346  1262.78  27.346  -2.58  1.71   -0.23 0.54   -18.27951      5.593425 
1 1 1 -9  2  5  o 533.866 3.8675 520.881 167.300 167.300 2745.61  58.367  2966.67  58.367  -5.23  1.18   -1.62 0.77   -20.70349      7.735020 
1 1 1 -9  2  6  o 209.490 1.6674 200.112 287.500 287.500 432.619  9.8789  445.409  9.8789  0.26   -0.84  0.98  0.69   -3.052658      3.334765 
1 1 1 -9  2  7  o 163.489 1.4268 148.779 95.000  95.000  310.445  6.5382  227.453  6.5382  -1.32  15.12  4.82  0.85   25.38152       2.853533 
1 1 1 -9  2  8  o 129.184 1.3962 114.683 320.200 320.200 142.886  5.0588  192.805  5.0588  6.59   -5.50  -0.48 2.64   -19.32097      2.792315 
1 1 1 -9  2  9  o 265.620 2.1595 258.208 303.200 303.200 620.890  16.131  796.085  16.131  9.28   -14.18 1.73  3.96   -32.97850      4.319071 
1 1 1 -9  2  10 o 243.768 1.8835 235.044 55.500  55.500  574.693  12.981  614.352  12.981  0.69   1.01   0.12  -0.32  -8.134537      3.767012 
1 1 1 -9  2  11 o 339.783 2.8333 330.256 48.500  48.500  1096.22  27.203  1215.39  27.203  2.49   2.82   0.11  -0.90  -17.53577      5.666696 
1 1 1 -9  2  12 o 421.472 3.4248 411.797 331.600 331.600 1847.40  40.804  1708.81  40.804  2.86   -1.54  -0.50 0.76   16.44131       6.849648 
1 1 1 -9  2  13 o 499.583 4.4079 488.418 263.100 263.100 2533.96  62.280  2462.66  62.280  -0.21  -1.72  1.78  -0.44  7.135956       8.815738 
1 1 1 -9  2  14 o 247.780 2.0906 237.544 204.400 204.400 610.964  14.651  617.216  14.651  -0.41  -0.18  -1.33 -1.52  -1.261597      4.181175 
1 1 1 -9  2  15 o 277.806 2.3582 270.424 73.200  73.200  739.341  18.517  805.344  18.517  0.79   2.62   0.76  -0.50  -11.87921      4.716391 
1 1 1 -9  2  16 o 181.036 1.7526 152.011 30.000  30.000  335.453  8.9721  320.229  8.9721  0.65   0.37   -0.26 -0.46  4.204681       3.505120 
1 1 1 -9  2  17 o 62.012  1.6420 25.193  335.600 335.600 33.836   2.8634  43.381   2.8634  0.66   -0.30  -0.09 0.11   -7.695930      3.284031 
1 1 1 -9  2  18 o 426.212 3.3889 415.713 72.500  72.500  1798.39  40.852  1837.14  40.852  0.13   0.41   0.19  -0.13  -4.546082      6.777800 
1 1 1 -9  2  19 o 141.908 1.7107 128.258 281.000 281.000 176.579  6.8245  227.883  6.8245  0.83   -4.28  0.89  0.36   -18.07631      3.421343 
1 1 1 -9  2  20 o 209.122 1.9940 200.840 359.000 359.000 420.688  11.788  454.524  11.788  1.32   -0.02  -0.47 0.02   -8.090118      3.988081 
1 1 1 -9  2  21 o 235.051 2.3192 227.241 262.400 262.400 501.914  15.367  606.000  15.367  -0.77  -5.80  1.28  -0.35  -22.14127      4.638341 
1 1 1 -9  2  22 o 364.076 3.0580 354.484 304.500 304.500 1250.23  31.450  1405.23  31.450  2.25   -3.28  0.29  0.75   -21.28784      6.116076 
1 1 1 -9  2  23 o 404.025 3.2825 394.209 197.700 197.700 1628.68  37.511  1639.66  37.511  -0.21  -0.07  -0.38 -0.27  -1.358398      6.565060 
1 1 1 -9  2  24 o 97.565  1.6260 86.613  243.300 243.300 97.643   4.4861  92.823   4.4861  -0.02  -0.03  0.00  -0.00  2.470207       3.252062 
1 1 1 -9  2  25 o 244.309 2.2135 236.828 132.100 132.100 532.553  15.224  665.703  15.224  -7.37  8.17   0.21  2.01   -27.25037      4.426917 
1 1 1 -9  2  26 o 119.050 1.8818 112.710 97.800  97.800  110.195  6.2041  177.390  6.2041  -1.71  12.50  2.13  0.59   -28.22163      3.763676 
1 1 1 -9  2  27 o 100.128 1.7078 93.304  283.000 283.000 110.052  4.8201  91.010   4.8201  0.43   -1.89  0.39  0.19   9.508827       3.415542 
1 1 1 -9  2  28 o 164.138 1.9801 158.992 251.800 251.800 295.221  9.1630  245.206  9.1630  -1.17  -3.55  0.55  -0.41  15.23563       3.960219 
1 1 1 -9  2  29 o 227.514 2.1618 221.688 330.500 330.500 484.018  13.888  553.456  13.888  3.39   -1.92  -0.41 0.68   -15.26028      4.323553 
1 1 1 -9  2  30 o 332.322 2.9299 324.039 296.800 296.800 1087.97  27.537  1125.48  27.537  0.34   -0.68  0.18  0.24   -5.643799      5.859840 
1 1 1 -9  2  31 o 119.637 2.0522 111.543 174.800 174.800 157.442  6.9200  129.809  6.9200  -2.02  0.18   -0.38 0.07   11.54832       4.104320 
1 1 1 -9  2  32 o 70.279  2.9530 59.519  246.500 246.500 49.490   5.8701  49.538   5.8701  -0.00  -0.01  0.39  -0.42  -0.3395081E-01 5.906082 
1 1 1 -9  2  33 o 58.286  3.6753 53.609  99.200  99.200  24.960   5.8701  44.670   5.8701  -0.25  1.52   0.17  0.06   -16.90804      7.350521 
1 1 1 -9  2  34 o 22.389  8.5255 4.8241  0.0000  0.0000  3.5316   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  2  35 o 100.150 2.8810 95.422  18.900  18.900  100.650  8.1608  100.459  8.1608  0.01   0.00   -0.05 -0.04  0.9530640E-01  5.761905 
1 1 1 -9  2  36 f 114.350 2.9659 109.767 223.800 223.800 130.669  9.5925  131.575  9.5925  -0.01  -0.01  -0.00 -0.03  -0.3964844     5.931765 
1 1 1 -9  2  37 o 128.538 3.4324 124.949 86.400  86.400  177.725  12.456  154.531  12.456  0.06   0.98   0.26  -0.03  9.022194       6.864885 
1 1 1 -9  2  38 o 40.789  10.290 22.363  0.0000  0.0000  17.658   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  2  39 o 32.214  12.176 16.556  0.0000  0.0000  8.0654   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  2  40 o 85.625  7.0785 81.078  0.0000  0.0000  74.354   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  2  41 o 184.297 3.3747 179.594 278.000 278.000 365.185  17.562  320.229  17.562  0.19   -1.34  0.26  0.07   12.19662       6.749393 
1 1 1 -9  2  42 o 102.728 7.6422 99.845  0.0000  0.0000  108.047  15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  2  43 o 48.205  15.600 36.471  0.0000  0.0000  25.819   17.133  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  2  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  2  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  3  1  o 334.434 3.1483 326.624 38.900  38.900  1128.63  29.780  1110.87  29.780  0.56   0.45   -0.34 -1.57  2.654236       6.296614 
1 1 1 -9  3  2  o 458.951 3.9934 447.315 230.200 230.200 2159.75  51.828  2061.16  51.828  -0.22  -0.26  0.00  -0.03  10.74167       7.986841 
1 1 1 -9  3  3  o 200.962 1.8496 188.856 243.600 243.600 355.115  10.452  456.051  10.452  -4.90  -9.88  1.77  -2.32  -25.11334      3.699117 
1 1 1 -9  3  4  o 203.844 1.7300 194.828 89.600  89.600  414.102  9.9743  417.204  9.9743  0.00   0.04   0.05  -0.00  -0.7608948     3.459981 
1 1 1 -9  3  5  o 627.527 4.8297 611.870 100.400 100.400 4020.32  85.712  3873.52  85.712  -0.34  1.84   0.84  0.32   11.69666       9.659464 
1 1 1 -9  3  6  o 139.084 1.2988 129.143 119.500 119.500 186.029  5.1065  201.061  5.1065  -0.39  0.69   0.15  0.25   -5.404312      2.597610 
1 1 1 -9  3  7  o 311.794 2.4841 304.516 171.400 171.400 985.168  21.905  960.113  21.905  -1.03  0.16   -1.14 0.35   4.017914       4.968155 
1 1 1 -9  3  8  o 381.455 2.9366 371.005 53.200  53.200  1369.82  31.641  1544.64  31.641  2.87   3.83   0.25  -0.85  -22.91400      5.873277 
1 1 1 -9  3  9  o 351.141 2.8933 342.811 244.300 244.300 1262.06  28.730  1205.51  28.730  -0.74  -1.53  0.56  -0.70  8.052765       5.786599 
1 1 1 -9  3  10 o 693.951 5.0478 676.455 203.500 203.500 4856.54  99.075  4788.40  99.075  -0.49  -0.21  -0.30 -0.33  4.910278       10.09553 
1 1 1 -9  3  11 o 311.115 2.9680 304.387 332.900 332.900 1002.83  26.105  934.485  26.105  3.10   -1.59  -1.21 1.67   10.98322       5.935968 
1 1 1 -9  3  12 o 826.324 6.5162 805.436 266.500 266.500 6761.83  152.288 6922.95  152.288 -0.03  -0.49  0.13  -0.02  -9.749023      13.03232 
1 1 1 -9  3  13 o 143.619 1.7623 135.137 357.400 357.400 234.803  7.1109  179.633  7.1109  7.77   -0.35  -2.42 0.22   19.20673       3.524616 
1 1 1 -9  3  14 o 234.384 1.9788 223.295 243.400 243.400 499.957  13.076  601.323  13.076  -2.30  -4.59  0.53  -0.70  -21.62390      3.957595 
1 1 1 -9  3  15 o 353.678 2.7483 345.157 5.9000  5.9000  1226.80  27.489  1276.24  27.489  1.03   0.11   -0.46 -0.10  -6.989685      5.496685 
1 1 1 -9  3  16 o 344.388 2.6068 335.678 313.000 313.000 1166.33  25.389  1206.80  25.389  0.09   -0.10  0.00  0.01   -5.875641      5.213558 
1 1 1 -9  3  17 o 309.949 2.8026 302.443 3.1000  3.1000  870.058  24.482  1056.66  24.482  9.20   0.51   -2.00 -0.22  -30.10193      5.605139 
1 1 1 -9  3  18 o 223.856 2.0954 213.930 308.600 308.600 504.348  13.267  498.144  13.267  0.04   -0.05  0.01  0.03   1.385742       4.190881 
1 1 1 -9  3  19 o 403.752 3.3944 393.300 66.200  66.200  1677.50  38.752  1585.97  38.752  0.33   0.76   0.09  -0.10  11.33551       6.788794 
1 1 1 -9  3  20 o 425.974 3.5491 415.439 7.6000  7.6000  1822.39  42.761  1810.22  42.761  0.13   0.02   -0.23 -0.06  1.428436       7.098216 
1 1 1 -9  3  21 o 619.193 5.0871 603.023 199.400 199.400 3712.50  89.053  3974.94  89.053  -2.62  -0.92  -0.53 -0.42  -21.19171      10.17418 
1 1 1 -9  3  22 o 329.751 2.8962 321.394 305.500 305.500 1091.07  27.012  1085.34  27.012  0.02   -0.03  0.01  0.04   0.8683472      5.792337 
1 1 1 -9  3  23 o 370.019 3.2513 360.613 72.100  72.100  1364.15  34.027  1377.32  34.027  0.04   0.14   0.09  -0.07  -1.779907      6.502664 
1 1 1 -9  3  24 o 289.322 2.5311 282.409 54.300  54.300  835.410  20.712  840.039  20.712  0.09   0.13   0.17  -0.51  -0.7999878     5.062111 
1 1 1 -9  3  25 o 440.034 3.6127 428.179 31.500  31.500  1830.41  44.908  2052.85  44.908  5.38   3.30   -0.58 -1.14  -25.27554      7.225430 
1 1 1 -9  3  26 o 356.492 3.1191 347.460 74.500  74.500  1267.41  31.450  1278.24  31.450  0.01   0.05   0.02  -0.01  -1.519409      6.238226 
1 1 1 -9  3  27 o 82.520  2.0061 67.338  215.600 215.600 71.920   4.6770  64.475   4.6770  -0.40  -0.29  -0.04 -0.13  4.510979       4.012117 
1 1 1 -9  3  28 o 252.672 2.3710 246.379 248.200 248.200 626.140  16.942  652.436  16.942  -0.28  -0.69  0.20  -0.19  -5.203568      4.742020 
1 1 1 -9  3  29 o 262.282 2.5865 255.673 15.900  15.900  702.498  19.185  675.534  19.185  0.97   0.27   -0.46 -0.29  5.140289       5.172997 
1 1 1 -9  3  30 o 198.205 2.1880 193.373 123.000 123.000 398.639  12.265  388.044  12.265  -0.20  0.31   0.10  0.23   2.672668       4.375931 
1 1 1 -9  3  31 o 150.121 2.0232 145.223 198.000 198.000 224.017  8.5903  227.214  8.5903  -0.20  -0.06  -0.37 -0.27  -1.064972      4.046333 
1 1 1 -9  3  32 f 109.809 2.1671 99.518  332.200 332.200 117.688  6.7291  123.844  6.7291  0.14   -0.07  -0.02 0.03   -2.803246      4.334229 
1 1 1 -9  3  33 o 98.773  2.5639 89.469  244.500 244.500 93.969   7.1586  101.605  7.1586  -0.13  -0.27  0.06  -0.07  -3.865334      5.127707 
1 1 1 -9  3  34 o 185.363 2.4761 180.628 170.800 170.800 339.223  12.981  349.245  12.981  -0.32  0.05   -0.20 0.07   -2.703354      4.952242 
1 1 1 -9  3  35 o 35.352  8.0134 20.919  0.0000  0.0000  13.124   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  3  36 o 404.572 3.5159 394.350 125.200 125.200 1628.20  40.231  1658.94  40.231  -0.16  0.22   0.04  0.11   -3.798401      7.031831 
1 1 1 -9  3  37 o 129.736 2.7312 125.340 195.500 195.500 169.850  10.022  167.702  10.022  -0.10  -0.03  -0.22 -0.13  0.8276672      5.462456 
1 1 1 -9  3  38 o 93.712  6.3149 82.364  0.0000  0.0000  88.576   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  3  39 o 71.506  6.4739 56.872  0.0000  0.0000  51.685   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  3  40 f 187.495 3.1397 182.701 204.900 204.900 383.224  16.608  325.144  16.608  -1.05  -0.49  -0.07 -0.09  15.48842       6.279465 
1 1 1 -9  3  41 o 152.626 5.2688 148.760 0.0000  0.0000  235.280  16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  3  42 o 84.628  9.5022 76.802  0.0000  0.0000  74.354   16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  3  43 o 58.349  15.219 54.025  0.0000  0.0000  39.229   17.944  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  3  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  3  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  3  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  4  1  o 153.212 1.5610 142.376 75.900  75.900  263.485  6.7291  207.743  6.7291  1.06   4.22   0.71  -0.38  18.19102       3.122093 
1 1 1 -9  4  2  o 171.734 1.7195 157.893 134.000 134.000 298.228  8.3517  291.785  8.3517  -0.07  0.07   0.00  0.04   1.875793       3.438927 
1 1 1 -9  4  3  o 259.523 2.3404 253.480 103.900 103.900 594.737  17.085  757.811  17.085  -3.96  15.97  4.16  2.20   -31.41786      4.680778 
1 1 1 -9  4  4  o 626.706 5.1540 610.791 46.000  46.000  3851.05  91.344  4020.47  91.344  0.66   0.68   0.01  -0.19  -13.51672      10.30805 
1 1 1 -9  4  5  o 113.652 1.2445 105.767 97.800  97.800  99.791   3.9134  162.357  3.9134  -2.58  18.79  5.94  1.66   -27.52547      2.489074 
1 1 1 -9  4  6  o 591.981 4.8884 577.114 351.800 351.800 3474.55  81.847  3545.28  81.847  0.67   -0.10  -0.44 0.13   -5.973816      9.776779 
1 1 1 -9  4  7  o 221.041 2.0540 212.689 298.600 298.600 474.902  12.838  502.725  12.838  0.34   -0.63  0.11  0.17   -6.293671      4.108036 
1 1 1 -9  4  8  o 423.451 3.1607 413.018 160.500 160.500 1844.11  37.845  1744.79  37.845  -1.44  0.51   -0.29 0.23   11.72672       6.321457 
1 1 1 -9  4  9  o 142.068 1.4235 132.558 270.800 270.800 162.835  5.6314  245.063  5.6314  0.19   -13.46 2.96  0.08   -28.93977      2.846928 
1 1 1 -9  4  10 o 581.097 4.4078 566.703 312.800 312.800 3400.20  72.445  3359.73  72.445  0.25   -0.26  0.03  0.33   3.482178       8.815599 
1 1 1 -9  4  11 o 429.699 3.7119 418.636 249.400 249.400 1794.04  45.099  1902.04  45.099  -0.35  -0.92  0.12  -0.10  -12.56689      7.423858 
1 1 1 -9  4  12 o 527.693 4.2497 513.930 332.100 332.100 2822.74  63.425  2751.77  63.425  0.89   -0.47  -0.37 0.55   6.724121       8.499486 
1 1 1 -9  4  13 o 429.646 3.6722 418.996 36.600  36.600  1821.87  44.622  1872.84  44.622  0.43   0.32   -0.06 -0.20  -5.931580      7.344376 
1 1 1 -9  4  14 o 338.526 2.8336 329.530 210.400 210.400 1091.02  27.107  1203.36  27.107  -1.45  -0.85  -0.11 -0.19  -16.59283      5.667216 
1 1 1 -9  4  15 o 355.672 2.7590 346.863 359.800 359.800 1201.02  27.728  1331.79  27.728  2.49   -0.01  -0.39 0.00   -18.38269      5.518033 
1 1 1 -9  4  16 o 186.593 1.6739 168.666 172.800 172.800 334.403  8.8290  362.321  8.8290  -0.69  0.09   -0.14 0.04   -7.481155      3.347813 
1 1 1 -9  4  17 o 350.398 2.8570 341.502 252.300 252.300 1183.80  28.300  1273.76  28.300  -0.27  -0.85  0.09  -0.06  -12.83679      5.713915 
1 1 1 -9  4  18 o 166.986 1.6992 160.507 117.100 117.100 242.200  7.9699  318.177  7.9699  -2.27  4.43   0.46  0.64   -22.74950      3.398484 
1 1 1 -9  4  19 o 303.277 2.6600 294.746 35.100  35.100  943.935  22.812  896.879  22.812  0.80   0.56   -0.11 -0.31  7.757904       5.320077 
1 1 1 -9  4  20 o 209.040 2.0115 200.046 20.800  20.800  416.965  11.883  457.769  11.883  1.14   0.43   -0.20 -0.18  -9.759872      4.022975 
1 1 1 -9  4  21 o 355.934 3.0486 346.921 354.300 354.300 1242.26  30.687  1293.90  30.687  0.11   -0.01  -0.01 0.00   -7.253815      6.097213 
1 1 1 -9  4  22 o 375.754 3.2130 367.621 330.900 330.900 1352.41  34.123  1475.87  34.123  4.97   -2.76  -1.13 1.82   -16.42859      6.425934 
1 1 1 -9  4  23 o 338.793 3.0891 330.189 75.500  75.500  1111.64  29.589  1187.09  29.589  0.54   2.07   0.55  -0.31  -11.13535      6.178103 
1 1 1 -9  4  24 o 298.123 2.9940 291.109 149.900 149.900 892.917  25.246  886.904  25.246  -0.16  0.09   -0.26 0.45   1.008514       5.988044 
1 1 1 -9  4  25 o 126.410 1.8695 121.133 301.900 301.900 183.404  6.6336  137.970  6.6336  3.78   -6.07  0.77  1.57   17.97060       3.738950 
1 1 1 -9  4  26 o 291.505 2.5758 284.383 153.700 153.700 844.525  21.237  856.934  21.237  -0.35  0.17   -0.29 0.38   -2.128326      5.151634 
1 1 1 -9  4  27 o 313.555 2.8520 305.384 201.600 201.600 916.732  25.246  1055.42  25.246  -4.20  -1.67  -0.48 -0.45  -22.11508      5.703930 
1 1 1 -9  4  28 o 197.329 2.0762 191.963 6.4000  6.4000  427.417  11.549  353.826  11.549  4.42   0.50   -0.66 -0.15  18.64670       4.152431 
1 1 1 -9  4  29 o 141.757 2.0119 136.915 94.200  94.200  238.811  7.9699  166.700  7.9699  -0.69  9.50   1.72  0.25   25.43475       4.023875 
1 1 1 -9  4  30 f 128.931 2.0725 124.877 250.700 250.700 153.671  7.5404  179.681  7.5404  -0.52  -1.49  0.24  -0.19  -10.08664      4.144947 
1 1 1 -9  4  31 o 111.792 1.9678 106.943 159.600 159.600 136.300  6.2041  114.395  6.2041  -2.16  0.80   -0.51 0.44   9.797401       3.935574 
1 1 1 -9  4  32 o 51.768  3.9207 30.865  176.800 176.800 29.112   5.7269  24.817   5.7269  -0.03  0.00   -0.00 0.00   4.148483       7.841321 
1 1 1 -9  4  33 o 234.982 3.0233 229.401 54.900  54.900  545.295  20.092  562.046  20.092  0.48   0.68   0.33  -0.90  -3.564331      6.046559 
1 1 1 -9  4  34 o 36.001  9.5746 18.956  0.0000  0.0000  13.601   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  4  35 o 111.511 3.0221 105.632 233.700 233.700 144.318  9.4494  106.520  9.4494  -1.23  -1.68  0.08  -0.25  16.94792       6.044176 
1 1 1 -9  4  36 o 144.943 2.6899 141.229 231.900 231.900 216.620  11.024  204.736  11.024  -0.19  -0.24  0.02  -0.09  4.099304       5.379833 
1 1 1 -9  4  37 f 139.854 3.0524 136.369 255.900 255.900 195.430  12.074  197.196  12.074  -0.01  -0.05  0.13  -0.07  -0.6313019     6.104816 
1 1 1 -9  4  38 o 120.009 3.5157 114.996 274.000 274.000 148.374  11.931  141.359  11.931  0.00   -0.01  0.00  0.00   2.922874       7.031444 
1 1 1 -9  4  39 o 86.485  4.4135 83.698  209.800 209.800 58.080   10.547  95.353   10.547  -1.73  -0.99  -0.13 -0.22  -21.54853      8.826962 
1 1 1 -9  4  40 o 46.874  10.889 41.416  0.0000  0.0000  23.671   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  4  41 o 38.599  12.652 32.872  0.0000  0.0000  15.463   11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  4  42 o 69.893  10.208 64.449  0.0000  0.0000  51.065   14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  4  43 o 36.815  14.633 16.220  0.0000  0.0000  10.118   16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  4  44 f 73.067  14.690 70.148  0.0000  0.0000  61.707   20.712  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  4  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  4  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  4  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  4  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  5  1  o 351.166 3.2052 343.185 305.400 305.400 1254.14  31.832  1213.91  31.832  0.86   -1.21  0.49  1.40   5.728271       6.410320 
1 1 1 -9  5  2  o 373.531 3.4449 364.976 52.900  52.900  1332.03  36.366  1461.98  36.366  4.84   6.38   1.35  -4.81  -17.39517      6.889762 
1 1 1 -9  5  3  o 154.874 1.5694 142.372 314.600 314.600 247.592  6.8723  232.321  6.8723  0.67   -0.68  0.01  0.53   4.930344       3.138846 
1 1 1 -9  5  4  o 501.098 4.7668 489.125 16.700  16.700  2426.44  67.530  2603.59  67.530  2.74   0.83   -0.75 -0.50  -17.67636      9.533637 
1 1 1 -9  5  5  o 373.585 3.6737 364.549 273.700 273.700 1303.92  38.752  1492.62  38.752  0.32   -5.00  0.98  0.13   -25.25546      7.347408 
1 1 1 -9  5  6  f 386.434 3.3315 377.146 96.800  96.800  1496.58  36.413  1491.76  36.413  -0.02  0.13   1.01  0.24   0.6236877      6.663041 
1 1 1 -9  5  7  o 64.533  1.3631 58.913  121.700 121.700 60.228   2.3385  26.487   2.3385  -4.45  7.21   0.63  1.26   26.14229       2.726209 
1 1 1 -9  5  8  o 161.512 1.4214 141.608 269.100 269.100 252.413  6.4905  269.498  6.4905  -0.01  -0.98  0.47  -0.01  -5.289169      2.842710 
1 1 1 -9  5  9  o 287.741 2.4336 279.105 88.400  88.400  821.761  19.805  834.646  19.805  0.01   0.43   0.66  -0.04  -2.239075      4.867188 
1 1 1 -9  5  10 o 168.641 1.6723 154.850 105.200 105.200 270.930  7.9699  298.276  7.9699  -0.09  0.33   0.02  0.01   -8.107712      3.344661 
1 1 1 -9  5  11 o 648.298 4.8852 632.165 136.000 136.000 4205.21  89.578  4211.08  89.578  -0.07  0.06   -0.05 1.43   -0.4526978     9.770393 
1 1 1 -9  5  12 o 474.458 3.8397 462.029 206.700 206.700 2108.83  51.447  2401.71  51.447  -3.04  -1.53  -0.21 -0.28  -30.86505      7.679497 
1 1 1 -9  5  13 o 299.222 2.4286 290.762 165.500 165.500 838.560  20.521  954.577  20.521  -4.06  1.05   -0.80 0.44   -19.38651      4.857152 
1 1 1 -9  5  14 o 794.283 5.9568 774.341 221.400 221.400 6259.11  133.818 6383.72  133.818 -0.46  -0.40  -0.04 -0.30  -7.843994      11.91355 
1 1 1 -9  5  15 o 387.696 3.1634 377.693 348.700 348.700 1381.80  34.600  1631.16  34.600  5.83   -1.16  -0.75 0.31   -32.15903      6.326893 
1 1 1 -9  5  16 o 347.667 2.8281 338.826 13.200  13.200  1140.27  27.775  1280.34  27.775  0.82   0.19   -0.03 -0.02  -20.14432      5.656260 
1 1 1 -9  5  17 o 304.561 2.5312 293.432 172.900 172.900 995.667  21.762  862.661  21.762  -8.43  1.05   -2.93 0.75   21.83588       5.062335 
1 1 1 -9  5  18 o 161.640 1.9097 144.449 33.300  33.300  231.605  8.6858  292.883  8.6858  3.18   2.09   -0.28 -0.64  -18.95506      3.819330 
1 1 1 -9  5  19 o 289.780 2.4753 276.723 305.900 305.900 817.227  20.283  863.424  20.283  0.56   -0.77  0.09  0.26   -7.971008      4.950699 
1 1 1 -9  5  20 o 529.329 4.2348 515.849 46.300  46.300  2717.36  63.378  2896.85  63.378  0.82   0.86   0.01  -0.16  -16.95447      8.469584 
1 1 1 -9  5  21 o 63.332  2.0806 58.416  15.900  15.900  42.427   3.7225  37.893   3.7225  1.33   0.38   -1.51 -0.94  3.579384       4.161158 
1 1 1 -9  5  22 o 332.232 2.8801 323.631 286.800 286.800 1128.24  27.060  1081.62  27.060  0.25   -0.84  0.20  0.14   7.017181       5.760193 
1 1 1 -9  5  23 o 151.817 1.7687 145.784 347.100 347.100 242.009  7.5881  219.435  7.5881  2.10   -0.48  -0.80 0.39   7.434448       3.537452 
1 1 1 -9  5  24 o 64.742  2.0807 54.301  344.900 344.900 49.251   3.7702  35.220   3.7702  2.44   -0.66  -0.56 0.33   10.83599       4.161321 
1 1 1 -9  5  25 o 282.323 2.6715 275.171 324.200 324.200 793.031  21.333  803.005  21.333  0.03   -0.02  -0.00 0.01   -1.766479      5.343059 
1 1 1 -9  5  26 o 37.276  4.0176 32.293  40.800  40.800  26.725   3.6748  5.2019   3.6748  3.89   3.36   -0.11 -0.75  28.77479       8.035263 
1 1 1 -9  5  27 o 236.917 2.4597 230.895 120.800 120.800 592.781  16.465  532.123  16.465  -1.06  1.77   0.17  0.31   12.80138       4.919498 
1 1 1 -9  5  28 o 131.462 2.3789 126.080 278.900 278.900 161.021  8.8290  185.503  8.8290  0.33   -2.12  0.71  0.23   -9.311638      4.757867 
1 1 1 -9  5  29 o 152.826 1.9696 145.866 194.000 194.000 252.079  8.4949  216.190  8.4949  -1.52  -0.38  -0.19 -0.10  11.74165       3.939203 
1 1 1 -9  5  30 o 299.102 2.7555 291.845 10.400  10.400  852.209  23.289  941.835  23.289  4.52   0.83   -1.40 -0.53  -14.98245      5.511011 
1 1 1 -9  5  31 f 100.139 2.3191 93.418  65.100  65.100  89.626   6.5382  111.865  6.5382  1.28   2.75   0.66  -0.78  -11.10427      4.638137 
1 1 1 -9  5  32 o 171.255 2.0902 167.654 223.200 223.200 306.341  10.118  281.238  10.118  -1.73  -1.63  -0.08 -1.34  7.329102       4.180366 
1 1 1 -9  5  33 o 172.390 2.2610 168.017 286.900 286.900 299.612  11.024  295.651  11.024  0.04   -0.13  0.15  0.10   1.148880       4.522000 
1 1 1 -9  5  34 o 74.581  3.6955 67.927  354.100 354.100 64.428   7.7313  47.915   7.7313  1.26   -0.13  -0.28 0.06   11.07024       7.390989 
1 1 1 -9  5  35 o 217.092 2.4254 211.621 226.100 226.100 461.826  14.890  482.729  14.890  -0.66  -0.68  0.02  -0.63  -4.814362      4.850807 
1 1 1 -9  5  36 o 184.962 2.6365 180.546 21.900  21.900  347.336  13.792  338.650  13.792  0.49   0.20   -0.62 -0.60  2.348007       5.273091 
1 1 1 -9  5  37 o 128.906 2.9473 125.796 236.900 236.900 159.542  10.738  174.193  10.738  -0.44  -0.67  0.15  -0.34  -5.682945      5.894546 
1 1 1 -9  5  38 o 169.891 2.7522 165.591 114.300 114.300 299.469  13.220  280.188  13.220  -0.02  0.05   0.00  0.00   5.674408       5.504464 
1 1 1 -9  5  39 o 70.526  7.2068 65.468  0.0000  0.0000  50.492   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  5  40 o 28.511  12.337 21.233  0.0000  0.0000  -0.4295  12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  5  41 o 127.500 6.8498 124.274 0.0000  0.0000  165.746  17.467  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  5  42 f 31.784  14.075 22.268  0.0000  0.0000  -2.6725  17.753  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  5  43 o 33.120  13.717 26.520  0.0000  0.0000  5.4405   14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  5  44 o 41.536  14.098 29.521  0.0000  0.0000  18.899   13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  5  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  5  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  5  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  6  1  o 313.049 2.9228 304.852 166.500 166.500 1016.28  25.866  945.175  25.866  -3.61  0.86   -1.93 0.98   11.35745       5.845523 
1 1 1 -9  6  2  f 656.336 5.8798 639.950 328.900 328.900 4254.36  109.145 4376.11  109.145 0.71   -0.42  -0.17 0.32   -9.274475      11.75966 
1 1 1 -9  6  3  o 388.080 3.8700 377.278 30.400  30.400  1421.89  42.427  1594.89  42.427  3.45   2.03   -0.42 -0.75  -22.28922      7.739997 
1 1 1 -9  6  4  o 300.511 3.0372 292.289 281.500 281.500 781.911  25.628  1033.80  25.628  2.33   -11.45 1.50  0.63   -41.90997      6.074453 
1 1 1 -9  6  5  o 701.910 6.0389 684.257 88.900  88.900  4870.05  119.883 5001.44  119.883 0.01   0.67   0.25  -0.01  -9.359070      12.07786 
1 1 1 -9  6  6  o 693.113 5.9013 675.326 263.000 263.000 4457.76  115.445 5180.40  115.445 -0.58  -4.70  0.37  -0.09  -52.12988      11.80255 
1 1 1 -9  6  7  o 996.398 7.5556 971.192 180.900 180.900 9636.88  212.849 10281.77 212.849 -1.37  -0.02  -0.12 -0.00  -32.36127      15.11110 
1 1 1 -9  6  8  f 475.768 4.1281 463.809 330.100 330.100 2271.67  55.551  2259.45  55.551  0.12   -0.07  -0.16 0.27   1.283966       8.256218 
1 1 1 -9  6  9  o 273.969 2.1879 258.853 200.100 200.100 718.820  16.942  783.438  16.942  -4.00  -1.46  -1.64 -1.38  -11.79300      4.375736 
1 1 1 -9  6  10 f 370.743 3.2633 362.620 308.500 308.500 1389.01  34.218  1361.66  34.218  0.57   -0.72  0.34  1.47   3.687988       6.526568 
1 1 1 -9  6  11 o 204.116 1.7783 195.786 23.000  23.000  433.287  10.261  400.453  10.261  1.60   0.68   -0.55 -0.57  8.043015       3.556609 
1 1 1 -9  6  12 o 357.860 2.9799 348.922 45.000  45.000  1277.67  30.162  1284.88  30.162  0.05   0.05   0.00  -0.13  -1.006866      5.959743 
1 1 1 -9  6  13 o 280.045 2.4339 271.021 342.800 342.800 697.774  19.185  876.310  19.185  7.51   -2.32  -0.98 0.67   -31.87628      4.867797 
1 1 1 -9  6  14 o 219.445 2.2450 213.251 162.500 162.500 548.636  13.840  419.113  13.840  -11.62 3.67   -2.60 1.83   29.51155       4.489966 
1 1 1 -9  6  15 o 188.994 1.7844 180.724 349.400 349.400 290.592  9.4016  430.805  9.4016  16.18  -3.03  -3.08 1.19   -37.09467      3.568823 
1 1 1 -9  6  16 o 214.861 1.8637 200.374 11.900  11.900  434.385  11.311  489.983  11.311  3.26   0.68   -1.03 -0.45  -12.93828      3.727390 
1 1 1 -9  6  17 o 97.033  1.3055 67.573  153.300 153.300 89.339   3.5793  99.123   3.5793  -0.03  0.02   -0.00 0.00   -5.041275      2.610975 
1 1 1 -9  6  18 o 361.257 3.3133 351.513 131.500 131.500 1185.51  33.741  1432.96  33.741  -5.51  6.22   0.17  1.44   -34.24838      6.626592 
1 1 1 -9  6  19 o 369.509 3.0048 361.388 174.400 174.400 1348.25  31.402  1384.91  31.402  -1.42  0.14   -1.83 0.36   -4.959564      6.009700 
1 1 1 -9  6  20 o 296.506 2.5879 287.214 357.600 357.600 940.069  21.667  821.522  21.667  7.51   -0.31  -2.00 0.17   19.99060       5.175888 
1 1 1 -9  6  21 f 105.982 1.4810 99.770  177.500 177.500 109.622  4.4383  115.110  4.4383  -1.02  0.04   -1.51 0.13   -2.589256      2.961910 
1 1 1 -9  6  22 o 145.902 1.9538 141.157 86.200  86.200  239.766  8.0176  187.794  8.0176  0.63   9.47   3.19  -0.43  17.81049       3.907514 
1 1 1 -9  6  23 o 465.809 3.9701 453.966 226.500 226.500 2182.38  52.306  2167.63  52.306  -0.08  -0.08  0.01  -0.12  1.582916       7.940129 
1 1 1 -9  6  24 o 376.138 3.3577 365.770 295.100 295.100 1358.08  35.698  1478.11  35.698  1.89   -4.03  0.93  1.12   -15.95502      6.715370 
1 1 1 -9  6  25 o 184.378 1.9780 178.910 44.200  44.200  326.242  10.308  354.494  10.308  1.64   1.59   -0.03 -1.01  -7.661606      3.955920 
1 1 1 -9  6  26 o 58.462  2.7596 50.624  37.600  37.600  25.580   4.4383  44.145   4.4383  1.96   1.51   -0.09 -0.36  -15.87756      5.519289 
1 1 1 -9  6  27 o 46.861  3.3506 25.377  17.500  17.500  21.142   4.4383  22.908   4.4383  0.24   0.08   -0.29 -0.20  -1.884068      6.701250 
1 1 1 -9  6  28 o 151.114 2.3986 144.459 68.800  68.800  206.264  10.213  252.270  10.213  1.72   4.45   1.03  -0.93  -15.22226      4.797165 
1 1 1 -9  6  29 o 109.105 2.2523 103.487 144.900 144.900 140.786  6.8723  99.409   6.8723  -2.74  1.92   -0.14 0.39   18.96191       4.504698 
1 1 1 -9  6  30 o 187.694 2.3659 183.141 98.000  98.000  337.743  12.551  368.334  12.551  -0.17  1.21   0.30  0.09   -8.149200      4.731883 
1 1 1 -9  6  31 f 142.941 2.2548 138.712 45.200  45.200  208.029  9.1153  201.253  9.1153  0.20   0.20   0.00  -0.19  2.370483       4.509649 
1 1 1 -9  6  32 o 75.130  2.4861 70.060  190.600 190.600 45.672   5.2019  68.579   5.2019  -3.69  -0.69  -0.82 -0.32  -15.24529      4.972256 
1 1 1 -9  6  33 o 185.101 2.3532 180.885 8.6000  8.6000  356.833  12.313  329.869  12.313  1.73   0.26   -0.77 -0.24  7.283600       4.706356 
1 1 1 -9  6  34 o 90.283  2.8815 87.042  207.500 207.500 66.623   7.2541  98.359   7.2541  -2.86  -1.49  -0.36 -0.51  -17.57613      5.762918 
1 1 1 -9  6  35 o 248.083 2.8368 241.783 228.400 228.400 602.612  19.901  632.058  19.901  -0.33  -0.37  0.02  -0.13  -5.934647      5.673543 
1 1 1 -9  6  36 o 117.544 3.2155 112.892 159.700 159.700 139.832  10.690  137.684  10.690  -0.05  0.02   -0.05 0.04   0.9135132      6.431008 
1 1 1 -9  6  37 o 99.560  3.3420 96.984  160.600 160.600 104.802  9.4016  94.637   9.4016  -0.46  0.16   -0.15 0.12   5.105064       6.683922 
1 1 1 -9  6  38 o 43.070  11.076 37.266  0.0000  0.0000  19.901   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  6  39 o 89.391  7.2608 84.740  0.0000  0.0000  81.322   12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  6  40 o 99.453  6.0223 96.934  0.0000  0.0000  100.316  11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  6  41 o 33.497  12.953 24.344  0.0000  0.0000  8.7335   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  6  42 o 27.276  12.694 10.635  0.0000  0.0000  -12.1696 16.799  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  6  43 o 47.600  16.623 40.243  0.0000  0.0000  25.723   19.519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  6  44 o 72.046  14.420 64.230  0.0000  0.0000  60.466   20.044  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  6  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  6  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  6  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  7  1  o 357.318 4.0869 348.081 71.400  71.400  1229.47  41.281  1327.21  41.281  0.31   0.93   0.12  -0.09  -13.67673      8.173766 
1 1 1 -9  7  2  o 188.613 2.8249 179.717 197.500 197.500 385.229  15.033  327.721  15.033  -6.09  -1.92  -2.83 -1.98  15.24487       5.649720 
1 1 1 -9  7  3  o 519.612 4.9825 507.162 161.900 161.900 2572.19  73.161  2838.05  73.161  -3.97  1.30   -0.79 0.57   -25.58353      9.965061 
1 1 1 -9  7  4  o 307.025 2.8745 293.670 220.500 220.500 927.231  24.960  959.015  24.960  -0.46  -0.39  -0.04 -0.27  -5.176178      5.749059 
1 1 1 -9  7  5  o 519.878 4.6016 505.988 193.900 193.900 2430.54  67.386  2995.78  67.386  -11.55 -2.86  -1.47 -0.78  -54.36316      9.203176 
1 1 1 -9  7  6  o 832.100 11.878 811.025 0.0000  0.0000  6950.49  197.673 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  7  7  o 495.295 4.4070 482.789 207.800 207.800 2366.78  61.707  2546.46  61.707  -0.75  -0.40  -0.04 -0.06  -18.13876      8.814056 
1 1 1 -9  7  8  o 285.796 3.0234 277.687 200.100 200.100 798.185  24.435  836.460  24.435  -0.91  -0.33  -0.36 -0.31  -6.696167      6.046801 
1 1 1 -9  7  9  o 152.165 1.6838 141.640 28.300  28.300  182.545  7.1109  286.440  7.1109  11.84  6.37   -1.40 -2.12  -34.13892      3.367500 
1 1 1 -9  7  10 o 119.213 1.2464 96.954  11.100  11.100  136.109  4.1997  148.279  4.1997  1.79   0.35   -1.78 -0.73  -5.104164      2.492764 
1 1 1 -9  7  11 o 255.408 2.0959 245.845 197.400 197.400 721.493  15.081  586.958  15.081  -9.60  -3.00  -2.16 -1.50  26.33707       4.191861 
1 1 1 -9  7  12 o 298.935 2.5461 292.204 353.500 353.500 873.208  21.524  914.966  21.524  1.77   -0.20  -1.28 0.30   -6.984528      5.092266 
1 1 1 -9  7  13 o 100.669 1.3304 92.709  347.700 347.700 90.246   3.7702  113.106  3.7702  2.06   -0.45  -0.48 0.22   -11.35397      2.660892 
1 1 1 -9  7  14 o 277.159 2.6618 268.447 355.700 355.700 797.708  20.855  739.962  20.855  1.10   -0.08  -0.23 0.04   10.41751       5.323591 
1 1 1 -9  7  15 o 145.118 1.5004 132.089 352.100 352.100 217.001  6.1564  204.355  6.1564  0.29   -0.04  -0.07 0.02   4.357452       3.000804 
1 1 1 -9  7  16 o 137.468 1.9038 130.078 159.200 159.200 141.931  7.2063  242.868  7.2063  -14.69 5.59   -2.35 2.09   -36.71278      3.807592 
1 1 1 -9  7  17 o 134.983 1.4378 123.641 183.300 183.300 178.345  5.4883  186.172  5.4883  -0.75  -0.04  -1.05 -0.12  -2.899170      2.875525 
1 1 1 -9  7  18 o 341.896 2.8378 334.119 171.400 171.400 1158.79  27.441  1181.08  27.441  -0.84  0.13   -1.00 0.31   -3.259308      5.675587 
1 1 1 -9  7  19 o 101.447 1.4718 96.139  216.400 216.400 90.771   4.1997  115.874  4.1997  -6.29  -4.63  -1.14 -3.67  -12.37237      2.943666 
1 1 1 -9  7  20 o 638.518 5.0613 622.202 144.300 144.300 4179.77  91.392  4001.76  91.392  -1.37  0.99   -0.16 0.46   13.93933       10.12268 
1 1 1 -9  7  21 o 462.383 3.7005 450.985 246.100 246.100 2111.79  48.392  2173.07  48.392  -0.40  -0.90  0.32  -0.35  -6.626312      7.401029 
1 1 1 -9  7  22 o 183.610 1.9588 175.997 2.5000  2.5000  264.630  9.9743  418.827  9.9743  26.16  1.15   -4.39 -0.39  -41.99020      3.917500 
1 1 1 -9  7  23 o 83.195  2.0733 66.562  214.700 214.700 82.229   4.8201  57.412   4.8201  -4.55  -3.15  -0.57 -1.52  14.91471       4.146572 
1 1 1 -9  7  24 o 356.662 3.0191 347.725 48.800  48.800  1239.39  30.448  1310.12  30.448  1.89   2.16   0.18  -1.38  -9.915131      6.038265 
1 1 1 -9  7  25 o 68.926  2.2323 61.483  45.100  45.100  34.075   4.1997  63.282   4.1997  6.20   6.22   0.01  -2.14  -21.18733      4.464517 
1 1 1 -9  7  26 f 110.559 1.9156 105.885 163.400 163.400 109.813  5.9655  135.536  5.9655  -3.19  0.95   -0.82 0.54   -11.63323      3.831252 
1 1 1 -9  7  27 o 232.404 2.3814 226.519 224.000 224.000 539.759  15.653  542.050  15.653  -0.01  -0.01  -0.00 -0.02  -0.4928284     4.762708 
1 1 1 -9  7  28 o 168.469 2.0890 163.945 212.200 212.200 260.335  9.9266  309.013  9.9266  -5.12  -3.22  -0.96 -2.00  -14.44730      4.177950 
1 1 1 -9  7  29 o 102.786 2.1303 96.139  215.100 215.100 92.871   6.1564  119.549  6.1564  -2.83  -1.98  -0.31 -0.86  -12.97736      4.260664 
1 1 1 -9  7  30 o 120.057 2.3761 116.166 243.700 243.700 139.688  8.0654  149.138  8.0654  -0.29  -0.58  0.23  -0.30  -3.935379      4.752238 
1 1 1 -9  7  31 o 147.942 2.5548 143.270 358.100 358.100 220.915  10.690  217.669  10.690  0.13   -0.00  -0.20 0.01   1.096786       5.109608 
1 1 1 -9  7  32 o 68.130  3.7193 63.022  186.600 186.600 49.251   7.1586  44.049   7.1586  -0.18  -0.02  -0.05 -0.01  3.817673       7.438572 
1 1 1 -9  7  33 o 74.154  4.6986 68.754  241.700 241.700 59.846   9.8312  51.065   9.8312  -0.08  -0.15  0.01  -0.02  5.920967       9.397132 
1 1 1 -9  7  34 o 114.534 3.2769 110.201 215.100 215.100 141.359  10.595  122.365  10.595  -0.23  -0.16  -0.01 -0.02  8.291969       6.553850 
1 1 1 -9  7  35 o 126.285 3.2601 122.645 183.900 183.900 160.687  11.645  159.637  11.645  -0.03  -0.00  -0.13 -0.02  0.4157028      6.520211 
1 1 1 -9  7  36 o 35.604  10.156 17.805  0.0000  0.0000  13.315   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  7  37 o 167.760 2.7970 163.479 22.000  22.000  274.509  13.267  290.878  13.267  0.37   0.15   -0.09 -0.08  -4.878784      5.593914 
1 1 1 -9  7  38 o 79.206  3.7857 74.384  215.800 215.800 79.031   8.3040  49.299   8.3040  -1.37  -0.99  -0.06 -0.19  18.76885       7.571479 
1 1 1 -9  7  39 o 35.781  12.394 29.525  0.0000  0.0000  12.551   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  7  40 o 105.389 6.2944 101.776 0.0000  0.0000  112.963  13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  7  41 o 151.178 6.6293 147.351 0.0000  0.0000  233.562  20.044  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  7  42 o 87.320  10.767 84.698  0.0000  0.0000  81.226   18.803  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  7  43 o 53.727  12.965 47.530  0.0000  0.0000  33.025   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  7  44 o 39.819  14.865 26.893  0.0000  0.0000  16.083   15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  7  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  7  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  8  1  o 176.956 2.0424 167.706 250.800 250.800 297.750  10.213  329.057  10.213  -0.60  -1.72  0.59  -0.47  -8.845963      4.084858 
1 1 1 -9  8  2  o 496.146 5.6878 482.950 12.200  12.200  2623.82  79.699  2313.14  79.699  4.24   0.92   -0.80 -0.36  31.30969       11.37570 
1 1 1 -9  8  3  o 316.137 3.6330 308.117 9.5000  9.5000  1082.91  32.405  920.693  32.405  5.03   0.85   -1.00 -0.35  25.65567       7.265906 
1 1 1 -9  8  4  o 489.858 5.2670 479.165 222.100 222.100 2368.55  72.970  2438.27  72.970  -1.12  -1.02  -0.19 -1.87  -7.116882      10.53402 
1 1 1 -9  8  5  o 427.317 7.3641 416.450 102.700 102.700 1666.09  88.719  2004.51  88.719  -0.20  0.90   0.03  0.02   -39.59732      14.72825 
1 1 1 -9  8  6  f 407.646 4.4474 397.843 128.900 128.900 1721.50  51.256  1606.58  51.256  -1.15  1.43   0.12  0.55   14.09552       8.894836 
1 1 1 -9  8  7  o 386.379 3.9705 374.296 192.900 192.900 1617.04  43.286  1376.17  43.286  -7.65  -1.75  -1.67 -0.81  31.16934       7.941031 
1 1 1 -9  8  8  o 143.109 1.6298 138.394 200.700 200.700 249.692  6.4905  164.410  6.4905  -14.41 -5.45  -3.24 -2.86  29.79654       3.259631 
1 1 1 -9  8  9  o 428.791 5.6504 417.472 17.000  17.000  1639.37  68.198  2056.81  68.198  4.68   1.43   -0.38 -0.26  -48.67670      11.30081 
1 1 1 -9  8  10 o 579.939 5.0189 565.433 68.500  68.500  3345.98  82.324  3391.85  82.324  0.20   0.50   0.53  -0.49  -3.954163      10.03776 
1 1 1 -9  8  11 o 148.282 1.3568 139.412 346.300 346.300 236.282  5.6792  204.116  5.6792  3.17   -0.77  -1.24 0.64   10.84622       2.713638 
1 1 1 -9  8  12 o 297.791 2.6950 289.361 0.1000  0.1000  940.833  22.669  835.315  22.669  3.38   0.01   -0.76 -0.00  17.71680       5.389904 
1 1 1 -9  8  13 o 259.769 2.2447 252.853 183.000 183.000 583.141  16.369  773.750  16.369  -12.99 -0.68  -2.33 -0.25  -36.68840      4.489324 
1 1 1 -9  8  14 o 157.814 1.8934 146.317 59.500  59.500  258.330  8.4472  240.100  8.4472  0.86   1.46   0.72  -1.30  5.775970       3.786757 
1 1 1 -9  8  15 o 342.518 2.9163 334.381 40.100  40.100  1181.41  28.253  1166.81  28.253  0.24   0.20   -0.08 -0.48  2.131775       5.832660 
1 1 1 -9  8  16 o 210.137 1.9142 200.017 277.900 277.900 412.718  11.358  471.753  11.358  0.34   -2.42  0.33  0.09   -14.04674      3.828474 
1 1 1 -9  8  17 o 414.123 3.7560 403.653 286.700 286.700 1633.83  43.954  1803.54  43.954  0.57   -1.89  0.17  0.11   -20.48993      7.511934 
1 1 1 -9  8  18 o 41.749  1.9449 3.0401  247.400 247.400 18.899   2.2908  16.035   2.2908  -0.35  -0.84  0.56  -0.56  3.429375       3.889728 
1 1 1 -9  8  19 o 340.535 3.1518 331.606 184.800 184.800 1185.32  30.353  1137.55  30.353  -1.15  -0.10  -0.46 -0.08  7.014191       6.303574 
1 1 1 -9  8  20 o 122.408 1.5715 115.857 48.900  48.900  147.706  5.4405  152.097  5.4405  0.41   0.48   0.17  -1.22  -1.793449      3.143063 
1 1 1 -9  8  21 f 279.636 2.3984 272.774 32.100  32.100  738.530  18.946  828.156  18.946  5.44   3.42   -0.93 -1.92  -16.02545      4.796835 
1 1 1 -9  8  22 f 187.339 1.9008 182.464 141.200 141.200 359.410  10.070  343.088  10.070  -0.55  0.44   -0.06 0.29   4.356171       3.801583 
1 1 1 -9  8  23 o 129.607 1.6427 123.595 242.900 242.900 195.764  5.9655  142.504  5.9655  -3.33  -6.50  0.76  -1.05  20.54669       3.285489 
1 1 1 -9  8  24 o 39.051  3.9544 31.231  224.200 224.200 7.2541   3.7702  26.773   3.7702  -3.26  -3.17  -0.02 -0.75  -25.30745      7.908852 
1 1 1 -9  8  25 o 141.673 1.6674 137.971 175.600 175.600 200.584  6.6814  201.109  6.6814  -0.05  0.00   -0.83 0.13   -0.1852722     3.334744 
1 1 1 -9  8  26 o 52.691  2.7544 46.723  17.000  17.000  28.444   4.1043  27.203   4.1043  0.32   0.10   -1.08 -0.73  1.177448       5.508874 
1 1 1 -9  8  27 o 149.878 1.9878 146.110 232.000 232.000 191.517  8.3517  260.908  8.3517  -4.83  -6.17  0.34  -1.37  -23.14908      3.975679 
1 1 1 -9  8  28 o 112.081 2.0779 106.131 83.300  83.300  122.890  6.5859  128.712  6.5859  0.02   0.21   0.08  -0.02  -2.597374      4.155811 
1 1 1 -9  8  29 o 105.321 2.1712 97.800  289.900 289.900 100.077  6.4428  122.651  6.4428  0.85   -2.35  0.54  0.45   -10.71651      4.342379 
1 1 1 -9  8  30 o 159.779 2.2533 155.852 33.200  33.200  238.573  10.165  273.363  10.165  2.57   1.68   -0.43 -0.98  -10.88721      4.506507 
1 1 1 -9  8  31 o 148.749 2.4731 143.870 212.600 212.600 225.544  10.404  217.860  10.404  -0.19  -0.12  -0.04 -0.10  2.582733       4.946233 
1 1 1 -9  8  32 o 160.177 2.4441 156.215 49.700  49.700  253.033  11.072  261.098  11.072  0.19   0.23   0.04  -0.22  -2.517639      4.888218 
1 1 1 -9  8  33 o 90.326  3.6591 86.444  110.200 110.200 66.575   9.2107  98.980   9.2107  -0.58  1.57   0.16  0.13   -17.93764      7.318152 
1 1 1 -9  8  34 f 174.484 2.7079 170.065 168.400 168.400 300.566  13.363  310.159  13.363  -0.03  0.01   -0.00 0.00   -2.748840      5.415835 
1 1 1 -9  8  35 o 59.737  6.9105 55.318  0.0000  0.0000  36.079   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  8  36 o 182.089 2.8360 177.505 142.500 142.500 339.843  14.604  326.242  14.604  -0.20  0.15   -0.02 0.08   3.734818       5.671901 
1 1 1 -9  8  37 o 83.812  5.9219 79.961  0.0000  0.0000  71.013   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  8  38 o 41.035  13.106 37.858  0.0000  0.0000  17.801   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  8  39 o 51.467  14.003 45.378  0.0000  0.0000  29.684   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  8  40 o 119.750 7.9706 116.718 0.0000  0.0000  147.849  19.090  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  8  41 o 64.676  10.404 59.578  0.0000  0.0000  44.240   13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  8  42 o 51.076  14.237 42.939  0.0000  0.0000  30.353   15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  8  43 o 90.882  10.555 87.045  0.0000  0.0000  88.862   19.185  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  8  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  8  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  9  1  o 443.426 4.2011 432.500 14.500  14.500  1993.01  52.687  1943.99  52.687  0.67   0.17   -0.43 -0.24  5.526611       8.402259 
1 1 1 -9  9  2  o 291.172 2.8917 283.751 332.800 332.800 840.755  23.814  855.788  23.814  0.62   -0.32  -0.93 1.30   -2.581482      5.783446 
1 1 1 -9  9  3  o 247.525 2.6194 238.139 283.000 283.000 639.312  18.326  587.149  18.326  0.23   -0.98  0.17  0.08   10.53682       5.238782 
1 1 1 -9  9  4  o 345.187 3.2952 336.635 347.900 347.900 1166.42  32.166  1218.63  32.166  1.47   -0.32  -0.88 0.40   -7.562592      6.590316 
1 1 1 -9  9  5  o 275.791 2.5950 268.428 26.300  26.300  697.249  20.187  827.440  20.187  4.78   2.36   -0.63 -0.83  -23.60321      5.190099 
1 1 1 -9  9  6  o 435.248 3.8352 424.276 301.200 301.200 1951.25  47.199  1842.24  47.199  0.28   -0.46  0.02  0.05   12.52179       7.670377 
1 1 1 -9  9  7  o 206.594 2.0463 199.665 212.900 212.900 460.060  11.931  395.060  11.931  -3.49  -2.26  -0.51 -1.14  15.73137       4.092502 
1 1 1 -9  9  8  o 207.142 2.2007 196.809 143.800 143.800 411.620  12.885  447.222  12.885  -2.26  1.65   -0.59 1.86   -8.593674      4.401484 
1 1 1 -9  9  9  o 193.930 2.5755 184.460 310.800 310.800 380.122  14.126  372.487  14.126  0.10   -0.11  0.02  0.12   1.968719       5.150924 
1 1 1 -9  9  10 o 212.150 2.2240 206.335 164.100 164.100 416.059  13.315  485.831  13.315  -3.92  1.11   -0.97 0.60   -16.44414      4.447968 
1 1 1 -9  9  11 o 450.061 4.1148 437.767 47.000  47.000  2155.31  52.306  1905.62  52.306  3.55   3.80   0.07  -1.07  27.73984       8.229627 
1 1 1 -9  9  12 f 384.573 3.3830 375.120 69.900  69.900  1500.97  36.795  1460.17  36.795  0.25   0.67   0.35  -0.30  5.305115       6.765951 
1 1 1 -9  9  13 o 81.408  1.3266 75.753  265.200 265.200 65.239   3.0543  67.339   3.0543  -0.07  -0.79  3.39  -0.58  -1.289719      2.653234 
1 1 1 -9  9  14 o 242.530 2.2055 233.959 322.100 322.100 582.997  15.129  594.069  15.129  0.27   -0.21  -0.07 0.26   -2.282593      4.410936 
1 1 1 -9  9  15 o 272.765 2.4367 264.569 8.3000  8.3000  687.418  18.756  803.864  18.756  6.67   0.98   -1.28 -0.38  -21.34561      4.873310 
1 1 1 -9  9  16 o 169.443 1.6520 164.445 62.400  62.400  253.654  7.8745  322.853  7.8745  4.26   8.16   1.19  -1.71  -20.41978      3.304065 
1 1 1 -9  9  17 o 241.614 2.1414 233.557 57.100  57.100  516.565  14.556  655.920  14.556  7.24   11.19  1.06  -2.36  -28.83818      4.282740 
1 1 1 -9  9  18 o 285.747 2.4746 278.757 228.300 228.300 834.837  19.996  799.903  19.996  -0.95  -1.06  0.09  -0.74  6.112762       4.949142 
1 1 1 -9  9  19 o 185.471 1.9202 177.004 157.300 157.300 333.830  10.070  354.733  10.070  -1.25  0.52   -0.45 0.46   -5.635147      3.840427 
1 1 1 -9  9  20 o 71.532  1.8108 65.465  302.200 302.200 34.218   3.4839  71.586   3.4839  4.92   -7.83  0.59  1.22   -26.11974      3.621500 
1 1 1 -9  9  21 o 218.466 2.2916 213.444 22.200  22.200  516.661  14.126  440.493  14.126  6.81   2.78   -1.62 -1.59  17.43233       4.583181 
1 1 1 -9  9  22 o 62.748  1.9417 53.522  104.000 104.000 54.262   3.2930  26.916   3.2930  -1.54  6.18   0.85  0.45   21.79042       3.883473 
1 1 1 -9  9  23 o 106.407 1.6650 93.747  359.300 359.300 114.013  5.0110  112.581  5.0110  0.12   -0.00  -0.35 0.01   0.6727524      3.330045 
1 1 1 -9  9  24 o 258.979 2.3954 252.361 162.100 162.100 625.997  17.515  718.963  17.515  -1.95  0.63   -0.15 0.11   -17.94867      4.790788 
1 1 1 -9  9  25 o 140.302 1.7862 133.265 28.700  28.700  178.297  7.0632  216.667  7.0632  2.45   1.34   -0.26 -0.41  -13.67413      3.572468 
1 1 1 -9  9  26 o 186.344 2.1114 179.894 335.200 335.200 363.562  11.120  332.160  11.120  1.56   -0.72  -0.34 0.41   8.425919       4.222749 
1 1 1 -9  9  27 o 73.651  2.1672 66.799  167.800 167.800 61.612   4.4861  47.485   4.4861  -2.12  0.46   -0.60 0.27   9.590103       4.334488 
1 1 1 -9  9  28 o 95.832  2.0955 86.590  160.200 160.200 90.103   5.6792  93.826   5.6792  -0.09  0.03   -0.03 0.02   -1.942192      4.191091 
1 1 1 -9  9  29 o 114.331 2.2732 109.201 329.800 329.800 127.996  7.3495  133.866  7.3495  0.18   -0.11  -0.04 0.08   -2.567131      4.546321 
1 1 1 -9  9  30 o 115.798 2.3753 109.072 216.900 216.900 136.348  7.7790  132.339  7.7790  -0.14  -0.11  -0.04 -0.14  1.730972       4.750585 
1 1 1 -9  9  31 o 124.476 2.5255 120.059 120.100 120.100 145.081  8.8767  165.794  8.8767  -0.25  0.43   0.03  0.05   -8.319778      5.051001 
1 1 1 -9  9  32 o 100.649 2.9840 96.611  206.600 206.600 101.843  8.4949  101.414  8.4949  -0.01  -0.00  -0.03 -0.04  0.2133713      5.968081 
1 1 1 -9  9  33 o 110.142 2.6658 106.680 145.600 145.600 123.462  8.3040  119.883  8.3040  -0.00  0.00   -0.00 0.00   1.624870       5.331584 
1 1 1 -9  9  34 o 146.617 2.6028 142.834 263.700 263.700 206.120  10.786  225.401  10.786  -0.06  -0.57  0.12  -0.03  -6.575119      5.205639 
1 1 1 -9  9  35 o 126.772 3.3009 123.094 124.100 124.100 178.822  11.788  145.368  11.788  -0.47  0.70   0.03  0.08   13.19480       6.601797 
1 1 1 -9  9  36 o 26.232  10.556 16.926  0.0000  0.0000  3.5793   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  9  37 o 181.048 3.4601 176.459 328.500 328.500 345.284  17.706  316.411  17.706  0.18   -0.11  -0.01 0.01   7.973877       6.920188 
1 1 1 -9  9  38 o 133.916 6.1296 130.525 0.0000  0.0000  182.210  16.417  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  9  39 o 87.361  10.379 83.040  0.0000  0.0000  80.320   18.135  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  9  40 o 80.971  12.525 78.851  0.0000  0.0000  70.966   20.283  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  9  41 o 73.265  10.553 68.480  0.0000  0.0000  57.364   15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  9  42 o 120.700 9.5685 117.644 0.0000  0.0000  154.817  23.098  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  9  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  9  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  10 1  o 94.047  1.3640 51.688  326.400 326.400 85.903   3.6270  91.058   3.6270  0.59   -0.39  -0.40 0.96   -2.740250      2.727918 
1 1 1 -9  10 2  o 211.012 2.1831 198.864 69.200  69.200  440.636  13.029  450.277  13.029  0.13   0.33   0.33  -0.29  -2.284302      4.366130 
1 1 1 -9  10 3  o 294.366 2.9293 287.042 114.700 114.700 852.686  24.387  881.750  24.387  -0.38  0.82   0.48  0.56   -4.936707      5.858697 
1 1 1 -9  10 4  o 78.941  1.6356 52.912  357.400 357.400 71.013   3.6270  54.215   3.6270  3.29   -0.15  -1.54 0.14   10.64016       3.271109 
1 1 1 -9  10 5  o 57.317  1.5310 49.346  120.400 120.400 23.098   2.3862  44.336   2.3862  -2.82  4.81   0.70  1.24   -18.52599      3.061951 
1 1 1 -9  10 6  o 677.871 6.3598 660.784 22.300  22.300  4634.34  121.935 4588.53  121.935 0.21   0.08   -0.17 -0.16  3.379333       12.71952 
1 1 1 -9  10 7  o 239.020 2.4926 227.694 152.800 152.800 587.579  16.847  555.890  16.847  -0.38  0.20   -0.05 0.07   6.628906       4.985256 
1 1 1 -9  10 8  o 299.796 3.7128 292.177 106.900 106.900 947.753  31.450  853.354  31.450  -0.17  0.56   0.03  0.02   15.74377       7.425607 
1 1 1 -9  10 9  o 136.280 1.8651 126.427 109.800 109.800 206.120  7.1586  166.509  7.1586  -1.75  4.85   1.07  0.88   14.53296       3.730227 
1 1 1 -9  10 10 o 321.280 3.2037 313.182 126.200 126.200 1042.15  29.112  1024.59  29.112  -0.07  0.09   0.01  0.03   2.733215       6.407386 
1 1 1 -9  10 11 o 254.290 3.5234 246.945 239.800 239.800 645.325  25.341  649.716  25.341  -0.02  -0.04  0.02  -0.04  -0.8633270     7.046762 
1 1 1 -9  10 12 o 202.008 2.1052 195.675 331.500 331.500 399.546  12.026  417.108  12.026  0.49   -0.27  -0.11 0.17   -4.346970      4.210466 
1 1 1 -9  10 13 o 336.575 2.9929 328.746 259.300 259.300 1141.08  28.491  1127.24  28.491  -0.09  -0.46  0.81  -0.32  2.056000       5.985787 
1 1 1 -9  10 14 o 254.429 2.2503 248.720 354.000 354.000 615.259  16.178  681.214  16.178  3.39   -0.35  -0.85 0.18   -12.96135      4.500690 
1 1 1 -9  10 15 o 441.544 3.6393 430.555 69.300  69.300  1893.26  45.433  2014.72  45.433  0.77   2.04   0.39  -0.34  -13.75375      7.278520 
1 1 1 -9  10 16 o 241.869 2.1356 235.781 22.100  22.100  565.483  14.604  605.714  14.604  0.67   0.27   -0.07 -0.06  -8.316803      4.271269 
1 1 1 -9  10 17 o 248.005 2.4642 241.482 230.400 230.400 592.494  17.276  639.359  17.276  -1.23  -1.48  0.11  -0.55  -9.448425      4.928412 
1 1 1 -9  10 18 o 254.273 2.1968 247.883 349.000 349.000 661.360  15.797  633.108  15.797  1.26   -0.25  -0.61 0.25   5.555588       4.393684 
1 1 1 -9  10 19 o 109.347 1.4524 105.139 244.800 244.800 99.218   4.4383  141.931  4.4383  -4.05  -8.63  1.46  -1.76  -19.53101      2.904707 
1 1 1 -9  10 20 f 206.296 2.0064 201.083 168.300 168.300 401.503  11.692  451.136  11.692  -1.82  0.38   -0.25 0.11   -12.02954      4.012831 
1 1 1 -9  10 21 o 131.350 1.6964 119.879 352.700 352.700 166.939  6.2996  178.440  6.2996  0.74   -0.09  -0.31 0.08   -4.378189      3.392723 
1 1 1 -9  10 22 o 61.572  1.8102 50.241  27.500  27.500  36.127   3.1498  39.802   3.1498  0.18   0.09   -0.03 -0.04  -2.984112      3.620480 
1 1 1 -9  10 23 o 350.956 3.0196 342.321 232.900 232.900 1254.86  29.971  1214.77  29.971  -0.88  -1.16  0.31  -1.09  5.711304       6.039107 
1 1 1 -9  10 24 o 232.023 2.1453 226.115 169.300 169.300 534.987  14.079  543.100  14.079  -0.10  0.02   -0.04 0.02   -1.748337      4.290645 
1 1 1 -9  10 25 o 168.091 2.0546 163.667 109.000 109.000 256.851  9.7357  310.207  9.7357  -0.67  1.94   0.17  0.13   -15.87102      4.109235 
1 1 1 -9  10 26 o 178.767 2.0585 174.289 188.400 188.400 309.395  10.404  330.728  10.404  -0.84  -0.12  -0.24 -0.07  -5.966614      4.116921 
1 1 1 -9  10 27 o 156.164 2.0407 151.911 244.400 244.400 217.813  8.9721  272.027  8.9721  -1.74  -3.63  0.42  -0.52  -17.35826      4.081445 
1 1 1 -9  10 28 o 88.251  2.4855 82.760  352.300 352.300 77.933   6.2041  78.124   6.2041  0.01   -0.00  -0.11 0.03   -0.1081467     4.971012 
1 1 1 -9  10 29 o 135.490 2.2218 130.949 282.500 282.500 169.755  8.4949  198.532  8.4949  0.46   -2.06  0.48  0.22   -10.61986      4.443619 
1 1 1 -9  10 30 o 76.277  3.6503 70.979  3.1000  3.1000  57.555   7.8745  59.369   7.8745  0.16   0.01   -0.42 -0.04  -1.188766      7.300519 
1 1 1 -9  10 31 o 108.705 2.6590 99.536  92.000  92.000  110.481  8.1608  126.755  8.1608  -0.01  0.36   0.04  0.00   -7.485344      5.317902 
1 1 1 -9  10 32 o 206.210 2.5299 200.990 5.8000  5.8000  409.711  14.747  443.404  14.747  0.34   0.03   -0.03 -0.01  -8.169632      5.059721 
1 1 1 -9  10 33 o 72.624  3.5049 68.925  307.300 307.300 59.751   7.1586  46.770   7.1586  0.73   -0.95  0.11  0.39   8.937126       7.009764 
1 1 1 -9  10 34 o 79.374  4.1897 75.217  1.2000  1.2000  65.859   9.4016  61.421   9.4016  0.14   0.00   -0.07 -0.00  2.795853       8.379413 
1 1 1 -9  10 35 o 32.679  10.801 23.835  0.0000  0.0000  10.690   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  10 36 o 41.382  12.208 31.534  0.0000  0.0000  18.469   10.786  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  10 37 o 81.116  8.8251 78.013  0.0000  0.0000  68.007   14.317  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  10 38 o 31.399  13.088 13.736  0.0000  0.0000  4.1043   13.649  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  10 39 o 64.270  14.227 60.043  0.0000  0.0000  47.247   17.801  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  10 40 o 44.841  16.249 36.295  0.0000  0.0000  21.858   18.803  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  10 41 o 111.112 8.9983 108.298 0.0000  0.0000  130.287  19.996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  10 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  10 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  11 1  o 331.376 3.3614 321.936 141.100 141.100 978.678  31.355  1227.22  31.355  -11.15 8.99   -0.58 2.68   -37.50232      6.722862 
1 1 1 -9  11 2  o 150.973 1.8029 137.693 152.200 152.200 211.704  7.6836  244.920  7.6836  -2.21  1.17   -0.31 0.46   -11.00063      3.605899 
1 1 1 -9  11 3  o 328.205 3.5936 318.892 322.800 322.800 1146.43  33.311  1013.04  33.311  4.59   -3.48  -0.44 1.58   20.32095       7.187167 
1 1 1 -9  11 4  f 151.739 1.7612 141.691 62.800  62.800  249.215  7.5404  212.181  7.5404  0.94   1.84   0.18  -0.25  12.20314       3.522374 
1 1 1 -9  11 5  o 99.660  1.4478 88.663  148.800 148.800 112.342  4.0565  87.144   4.0565  -3.49  2.12   -0.46 0.89   12.64214       2.895632 
1 1 1 -9  11 6  o 368.000 3.6915 358.758 274.900 274.900 1330.40  38.418  1382.47  38.418  0.06   -0.73  0.22  0.04   -7.074310      7.382961 
1 1 1 -9  11 7  o 160.616 1.8958 156.475 340.300 340.300 237.236  8.5903  279.806  8.5903  6.60   -2.37  -2.40 1.98   -13.25209      3.791543 
1 1 1 -9  11 8  o 431.858 4.2120 420.925 84.500  84.500  1851.79  51.447  1886.68  51.447  0.04   0.38   0.23  -0.04  -4.039124      8.423929 
1 1 1 -9  11 9  o 121.413 1.5011 107.461 200.600 200.600 150.044  5.1542  144.890  5.1542  -0.21  -0.08  -0.08 -0.07  2.122597       3.002149 
1 1 1 -9  11 10 o 129.653 1.5653 120.126 257.600 257.600 181.590  5.7269  155.246  5.7269  -0.89  -4.05  1.50  -0.70  10.15927       3.130545 
1 1 1 -9  11 11 o 302.862 2.9808 295.622 24.000  24.000  930.620  25.532  906.424  25.532  0.81   0.36   -0.54 -0.61  3.994568       5.961555 
1 1 1 -9  11 12 o 213.712 2.1967 208.065 177.700 177.700 478.625  13.267  436.007  13.267  -1.24  0.05   -0.19 0.02   9.970810       4.393322 
1 1 1 -9  11 13 o 220.435 2.2916 213.250 59.700  59.700  515.086  14.269  458.390  14.269  2.21   3.78   0.72  -1.29  12.86011       4.583196 
1 1 1 -9  11 14 o 134.865 1.6515 118.969 94.200  94.200  182.306  6.2996  181.638  6.2996  -0.00  0.04   0.32  0.05   0.2477112      3.302919 
1 1 1 -9  11 15 o 121.241 1.9207 114.961 147.800 147.800 149.520  6.5859  144.699  6.5859  -0.15  0.09   -0.04 0.08   1.987831       3.841453 
1 1 1 -9  11 16 o 213.644 2.0139 207.463 166.100 166.100 455.574  12.170  458.103  12.170  -0.09  0.02   -0.25 0.13   -0.5919647     4.027858 
1 1 1 -9  11 17 o 77.929  1.4297 70.071  251.500 251.500 62.996   3.1498  58.557   3.1498  -0.35  -1.03  1.11  -0.84  2.847679       2.859470 
1 1 1 -9  11 18 o 214.812 1.9568 209.384 144.700 144.700 444.932  11.883  479.054  11.883  -0.54  0.39   -0.03 0.08   -7.942474      3.913691 
1 1 1 -9  11 19 o 150.713 1.6810 146.201 283.600 283.600 239.336  7.1586  215.570  7.1586  0.51   -2.10  0.75  0.38   7.884689       3.362078 
1 1 1 -9  11 20 o 184.773 2.1187 179.766 133.100 133.100 346.381  11.072  337.266  11.072  -0.28  0.30   0.02  0.36   2.466629       4.237406 
1 1 1 -9  11 21 o 35.300  2.8730 21.347  149.000 149.000 11.645   2.8634  13.363   2.8634  -0.27  0.16   -0.13 0.24   -2.433495      5.746032 
1 1 1 -9  11 22 o 196.454 1.9841 191.263 121.200 121.200 389.476  11.024  383.272  11.024  -0.12  0.20   0.13  0.24   1.579025       3.968114 
1 1 1 -9  11 23 o 260.681 2.4597 254.066 356.100 356.100 686.559  18.135  675.009  18.135  0.09   -0.01  -0.02 0.00   2.215210       4.919362 
1 1 1 -9  11 24 o 171.514 1.9124 167.074 206.400 206.400 273.125  9.2585  316.649  9.2585  -1.35  -0.67  -0.10 -0.13  -12.68828      3.824862 
1 1 1 -9  11 25 o 176.680 2.0361 172.483 133.500 133.500 328.389  10.165  297.082  10.165  -1.36  1.44   0.03  0.62   8.859772       4.072144 
1 1 1 -9  11 26 f 70.815  2.8424 60.402  30.400  30.400  54.405   5.6792  46.292   5.6792  0.40   0.23   -0.05 -0.09  5.728394       5.684749 
1 1 1 -9  11 27 o 142.906 1.9772 138.716 311.600 311.600 174.479  7.9222  236.855  7.9222  4.59   -5.17  0.15  1.22   -21.82387      3.954408 
1 1 1 -9  11 28 o 83.393  2.3875 76.582  53.000  53.000  69.391   5.6314  69.964   5.6314  0.02   0.02   0.03  -0.09  -0.3433685     4.775023 
1 1 1 -9  11 29 o 258.531 2.8748 251.982 91.900  91.900  635.017  20.999  706.698  20.999  -0.01  0.22   0.00  0.00   -13.86328      5.749517 
1 1 1 -9  11 30 o 33.231  9.0292 22.490  0.0000  0.0000  11.597   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  11 31 o 157.721 2.7239 154.150 131.800 131.800 230.030  12.122  269.975  12.122  -1.85  2.07   0.09  0.85   -12.66319      5.447748 
1 1 1 -9  11 32 o 67.660  3.8820 61.690  118.200 118.200 32.882   7.1586  61.612   7.1586  -0.90  1.69   0.11  0.17   -21.23100      7.763988 
1 1 1 -9  11 33 o 167.217 2.5661 162.977 344.600 344.600 296.844  12.122  265.012  12.122  0.90   -0.25  -0.14 0.08   9.518158       5.132205 
1 1 1 -9  11 34 o 39.035  9.0352 16.371  0.0000  0.0000  16.274   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  11 35 o 41.689  9.3349 31.502  0.0000  0.0000  18.660   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  11 36 o 107.583 5.5450 104.709 0.0000  0.0000  117.306  11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  11 37 o 81.370  6.9795 77.953  0.0000  0.0000  67.816   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  11 38 o 105.954 6.7338 103.272 0.0000  0.0000  115.206  14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  11 39 o 38.134  12.625 33.959  0.0000  0.0000  15.749   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  11 40 o 27.680  12.892 11.866  0.0000  0.0000  -11.2629 17.372  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  11 41 o 116.565 7.3491 113.613 0.0000  0.0000  141.550  17.133  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  11 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  12 1  o 26.386  2.2381 8.0405  329.400 329.400 7.0154   1.6703  6.9200   1.6703  0.01   -0.01  -0.04 0.07   0.1808643      4.476289 
1 1 1 -9  12 2  o 157.176 1.7823 150.621 55.900  55.900  242.057  7.9222  252.317  7.9222  0.31   0.46   0.11  -0.28  -3.264069      3.564633 
1 1 1 -9  12 3  o 219.482 2.6187 212.632 245.600 245.600 516.947  16.226  448.702  16.226  -0.90  -1.97  0.18  -0.21  15.54688       5.237440 
1 1 1 -9  12 4  o 353.672 3.7024 344.659 91.000  91.000  1271.66  37.034  1235.34  37.034  -0.01  0.36   0.10  0.00   5.134399       7.404878 
1 1 1 -9  12 5  o 153.126 1.7531 145.436 35.000  35.000  225.115  7.5881  244.252  7.5881  1.34   0.94   -0.25 -0.68  -6.248901      3.506242 
1 1 1 -9  12 6  o 178.675 2.0965 172.656 111.300 111.300 320.801  10.595  318.129  10.595  -0.01  0.03   0.02  0.02   0.7478790      4.192906 
1 1 1 -9  12 7  o 224.999 2.4044 217.647 158.300 158.300 543.625  15.272  471.084  15.272  -3.09  1.23   -0.41 0.39   16.12021       4.808706 
1 1 1 -9  12 8  o 283.403 2.9353 276.300 129.300 129.300 795.847  23.528  812.789  23.528  -0.15  0.19   0.02  0.10   -2.989075      5.870615 
1 1 1 -9  12 9  o 47.132  1.8392 28.454  265.500 265.500 19.233   2.4339  25.437   2.4339  -0.18  -2.36  1.39  -0.22  -6.581696      3.678392 
1 1 1 -9  12 10 o 224.297 3.7511 218.455 14.300  14.300  534.223  23.767  475.379  23.767  1.59   0.41   -0.30 -0.16  13.11737       7.502141 
1 1 1 -9  12 11 o 284.035 2.8574 277.101 50.300  50.300  812.168  22.955  803.960  22.955  0.18   0.22   0.11  -0.58  1.445007       5.714791 
1 1 1 -9  12 12 o 129.294 1.5555 119.114 71.300  71.300  178.536  5.6792  156.344  5.6792  0.59   1.75   0.37  -0.28  8.581879       3.111065 
1 1 1 -9  12 13 o 247.356 2.5596 240.693 83.300  83.300  556.845  17.849  671.287  17.849  0.65   5.56   0.80  -0.19  -23.13309      5.119137 
1 1 1 -9  12 14 o 243.792 2.6378 237.419 184.300 184.300 612.825  18.183  577.939  18.183  -1.24  -0.09  -0.43 -0.07  7.154922       5.275555 
1 1 1 -9  12 15 o 305.297 3.2987 297.872 259.300 259.300 993.281  28.444  877.216  28.444  -1.03  -5.42  1.51  -0.59  19.00851       6.597471 
1 1 1 -9  12 16 o 102.369 1.7972 97.253  69.500  69.500  101.748  5.2019  108.047  5.2019  0.25   0.67   0.47  -0.41  -3.076904      3.594426 
1 1 1 -9  12 17 o 134.958 1.5147 127.914 168.600 168.600 171.711  5.7746  193.092  5.7746  -1.62  0.33   -0.43 0.18   -7.921097      3.029486 
1 1 1 -9  12 18 o 99.942  1.5208 94.746  328.400 328.400 104.897  4.2952  95.114   4.2952  0.99   -0.61  -0.27 0.54   4.894569       3.041644 
1 1 1 -9  12 19 o 172.717 1.8781 166.902 242.700 242.700 248.165  9.0676  353.683  9.0676  -6.26  -12.13 1.37  -1.93  -30.54649      3.756145 
1 1 1 -9  12 20 o 67.671  1.7012 52.937  250.800 250.800 41.615   3.2452  50.253   3.2452  -0.26  -0.76  0.14  -0.11  -6.382370      3.402330 
1 1 1 -9  12 21 o 108.954 1.6992 102.793 117.600 117.600 135.107  5.2019  103.561  5.2019  -2.44  4.66   0.84  1.21   14.47658       3.398468 
1 1 1 -9  12 22 o 188.639 1.9280 184.025 318.400 318.400 327.578  10.261  386.088  10.261  3.09   -2.75  -0.10 0.85   -15.50836      3.855937 
1 1 1 -9  12 23 o 108.775 1.9543 102.480 187.300 187.300 136.204  5.9655  101.939  5.9655  -4.42  -0.57  -0.94 -0.24  15.75078       3.908593 
1 1 1 -9  12 24 o 313.631 2.8040 305.702 327.200 327.200 954.052  24.864  1018.38  24.864  0.47   -0.30  -0.02 0.04   -10.25601      5.608096 
1 1 1 -9  12 25 o 271.936 2.7580 264.983 87.400  87.400  701.210  21.189  782.532  21.189  0.09   1.94   0.27  -0.02  -14.95233      5.516079 
1 1 1 -9  12 26 o 156.787 2.1404 152.609 132.300 132.300 220.056  9.4494  273.793  9.4494  -2.29  2.52   0.06  0.59   -17.13705      4.280796 
1 1 1 -9  12 27 o 163.392 2.1067 159.429 323.500 323.500 267.684  9.7357  267.112  9.7357  0.03   -0.02  -0.14 0.47   0.1752625      4.213306 
1 1 1 -9  12 28 o 111.961 2.3129 107.277 111.400 111.400 114.538  7.3018  137.207  7.3018  -0.77  1.96   0.50  0.46   -10.12360      4.625730 
1 1 1 -9  12 29 o 79.765  2.9284 74.778  146.600 146.600 58.176   6.5859  69.820   6.5859  -0.53  0.35   -0.06 0.13   -7.299393      5.856735 
1 1 1 -9  12 30 o 100.004 2.8186 95.074  356.300 356.300 97.500   7.9699  103.370  7.9699  0.11   -0.01  -0.02 0.00   -2.934937      5.637208 
1 1 1 -9  12 31 o 183.587 2.6476 178.931 45.600  45.600  347.431  13.745  329.439  13.745  0.11   0.11   0.00  -0.02  4.900131       5.295294 
1 1 1 -9  12 32 o 148.952 2.7261 145.016 102.500 102.500 254.083  11.406  193.855  11.406  -1.03  4.62   0.88  0.41   20.21715       5.452250 
1 1 1 -9  12 33 f 47.285  7.7211 42.122  0.0000  0.0000  22.860   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  12 34 o 106.837 2.8350 103.107 286.300 286.300 105.232  8.5426  125.037  8.5426  0.57   -1.96  0.65  0.42   -9.269012      5.669960 
1 1 1 -9  12 35 o 150.357 2.9494 146.518 335.000 335.000 191.183  12.408  267.875  12.408  2.38   -1.11  -0.11 0.13   -25.50342      5.898780 
1 1 1 -9  12 36 o 110.986 5.3535 108.175 0.0000  0.0000  124.942  11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  12 37 o 77.032  9.0142 73.127  0.0000  0.0000  62.280   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  12 38 o 170.772 6.3997 166.447 0.0000  0.0000  299.612  21.858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  12 39 o 70.026  11.109 65.161  0.0000  0.0000  53.165   15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  12 40 o 171.757 6.4046 167.407 0.0000  0.0000  304.623  22.001  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  12 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  13 1  o 173.607 2.0057 168.131 92.200  92.200  281.095  9.8312  322.901  9.8312  -0.17  4.47   1.59  0.12   -12.04047      4.011488 
1 1 1 -9  13 2  o 64.045  1.3704 49.951  241.200 241.200 42.284   2.4817  39.802   2.4817  -0.17  -0.31  0.17  -0.26  1.937424       2.740870 
1 1 1 -9  13 3  o 49.864  1.4944 37.194  300.600 300.600 27.394   2.0999  22.478   2.0999  0.33   -0.56  0.08  0.15   4.929024       2.988707 
1 1 1 -9  13 4  o 180.082 2.3424 175.015 266.300 266.300 324.571  11.931  324.762  11.931  -0.00  -0.01  0.65  -0.08  -0.5300903E-01 4.684821 
1 1 1 -9  13 5  o 127.238 1.6184 123.064 294.600 294.600 157.108  5.8223  166.939  5.8223  0.74   -1.62  1.41  1.64   -3.863297      3.236801 
1 1 1 -9  13 6  o 85.337  1.4375 80.080  72.900  72.900  85.044   3.4361  61.612   3.4361  1.90   6.16   1.74  -1.18  13.72936       2.874990 
1 1 1 -9  13 7  o 142.835 2.0673 138.373 118.200 118.200 204.927  8.3517  203.495  8.3517  -0.08  0.15   0.75  1.14   0.5011749      4.134547 
1 1 1 -9  13 8  o 156.070 1.7752 151.325 326.300 326.300 257.710  7.8267  230.173  7.8267  0.69   -0.46  -0.04 0.09   8.821930       3.550317 
1 1 1 -9  13 9  o 269.288 2.8019 262.442 139.300 139.300 703.071  21.333  750.127  21.333  -0.93  0.80   -0.05 0.30   -8.737122      5.603834 
1 1 1 -9  13 10 o 174.297 2.0430 168.613 65.800  65.800  270.214  10.022  339.939  10.022  3.46   7.67   1.37  -1.55  -20.00169      4.085987 
1 1 1 -9  13 11 o 177.165 2.0137 171.387 319.400 319.400 337.839  10.070  291.355  10.070  3.58   -3.06  -0.25 1.58   13.11861       4.027354 
1 1 1 -9  13 12 o 245.930 2.4994 239.423 221.300 221.300 634.014  17.372  578.082  17.372  -2.60  -2.28  -0.18 -1.34  11.37164       4.998735 
1 1 1 -9  13 13 o 186.579 2.1118 181.914 154.300 154.300 322.138  11.120  375.923  11.120  -2.09  1.01   -0.21 0.26   -14.41347      4.223644 
1 1 1 -9  13 14 o 482.339 4.8216 470.129 213.200 213.200 2284.07  65.764  2398.52  65.764  -0.09  -0.06  -0.00 -0.00  -11.86325      9.643121 
1 1 1 -9  13 15 o 211.094 2.3981 205.725 107.400 107.400 451.661  14.317  440.970  14.317  -0.03  0.10   0.02  0.01   2.532089       4.796135 
1 1 1 -9  13 16 o 190.727 2.5413 186.629 210.200 210.200 346.811  13.697  382.461  13.697  -2.31  -1.35  -0.60 -1.06  -9.345795      5.082572 
1 1 1 -9  13 17 o 87.159  1.7779 81.506  321.200 321.200 64.618   4.3429  88.385   4.3429  2.31   -1.86  -0.12 0.53   -13.63400      3.555818 
1 1 1 -9  13 18 o 142.565 1.8807 136.039 75.200  75.200  229.362  7.5404  179.109  7.5404  1.43   5.39   1.03  -0.59  17.62476       3.761471 
1 1 1 -9  13 19 o 199.378 1.9686 193.747 330.300 330.300 365.328  11.072  431.998  11.072  4.36   -2.49  -0.56 0.95   -16.71962      3.937118 
1 1 1 -9  13 20 o 131.822 1.7092 126.850 143.100 143.100 192.376  6.3473  156.392  6.3473  -3.95  2.97   -0.41 1.42   13.64870       3.418482 
1 1 1 -9  13 21 f 170.532 2.1674 166.105 210.300 210.300 298.753  10.452  283.767  10.452  -0.58  -0.34  -0.15 -0.26  4.393707       4.334802 
1 1 1 -9  13 22 o 47.565  2.7559 33.928  57.700  57.700  19.328   3.6748  26.296   3.6748  0.60   0.95   0.16  -0.34  -7.324371      5.511741 
1 1 1 -9  13 23 o 178.238 2.0454 173.372 112.900 112.900 308.870  10.308  327.483  10.308  -0.69  1.64   1.02  1.05   -5.221207      4.090866 
1 1 1 -9  13 24 o 170.696 2.1525 165.566 130.600 130.600 232.512  10.213  357.883  10.213  -8.87  10.34  0.31  2.03   -36.72357      4.304934 
1 1 1 -9  13 25 o 131.470 2.0896 126.929 145.100 145.100 153.719  7.7313  193.664  7.7313  -2.58  1.80   -0.22 0.59   -15.19167      4.179131 
1 1 1 -9  13 26 o 236.338 2.5064 230.201 340.600 340.600 572.737  16.751  547.347  16.751  1.00   -0.35  -0.51 0.41   5.371353       5.012790 
1 1 1 -9  13 27 o 26.826  7.5247 16.941  0.0000  0.0000  7.4927   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  13 28 o 94.563  2.4879 91.133  133.800 133.800 98.025   6.6336  81.751   6.6336  -1.03  1.07   0.02  0.49   8.604759       4.975802 
1 1 1 -9  13 29 o 148.473 2.2853 144.880 107.100 107.100 228.789  9.5925  213.518  9.5925  -0.36  1.18   0.74  0.50   5.142914       4.570524 
1 1 1 -9  13 30 o 140.134 2.4939 136.639 340.300 340.300 174.241  9.8312  221.488  9.8312  4.21   -1.51  -0.90 0.74   -16.85776      4.987756 
1 1 1 -9  13 31 o 21.078  8.6659 14.983  0.0000  0.0000  1.6226   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  13 32 o 43.957  8.5004 16.070  0.0000  0.0000  20.521   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  13 33 o 90.855  3.4823 87.108  89.500  89.500  76.549   8.9244  90.628   8.9244  0.00   0.50   0.08  -0.00  -7.747864      6.964684 
1 1 1 -9  13 34 o 141.432 2.9146 137.913 341.600 341.600 213.374  11.645  190.371  11.645  0.88   -0.29  -0.17 0.13   8.132217       5.829145 
1 1 1 -9  13 35 o 50.918  9.7210 46.126  0.0000  0.0000  28.109   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  13 36 o 142.718 4.9825 139.103 0.0000  0.0000  206.836  14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  13 37 f 27.581  11.365 15.567  0.0000  0.0000  3.8657   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  13 38 o 65.002  12.161 61.146  0.0000  0.0000  47.915   15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  13 39 o 87.088  6.9048 84.831  0.0000  0.0000  78.697   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  13 40 o 38.443  13.699 31.873  0.0000  0.0000  16.322   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  14 1  o 43.674  1.6508 20.172  115.200 115.200 23.385   2.0044  15.224   2.0044  -0.72  1.53   0.23  0.28   9.342834       3.301522 
1 1 1 -9  14 2  o 280.646 2.9116 273.390 281.900 281.900 758.479  23.098  820.520  23.098  0.49   -2.34  0.72  0.32   -11.05331      5.823209 
1 1 1 -9  14 3  o 247.318 2.7085 240.609 93.400  93.400  663.985  18.899  563.526  18.899  -0.25  4.30   0.70  0.08   20.30974       5.417024 
1 1 1 -9  14 4  o 155.124 2.0869 150.608 266.500 266.500 215.283  9.1153  267.923  9.1153  -0.40  -6.48  1.84  -0.23  -16.96703      4.173762 
1 1 1 -9  14 5  o 170.292 1.9817 165.965 156.400 156.400 293.360  9.5448  287.203  9.5448  -0.12  0.05   -0.04 0.05   1.807617       3.963478 
1 1 1 -9  14 6  o 310.049 3.2662 302.156 76.400  76.400  936.871  28.634  991.277  28.634  0.24   0.99   0.23  -0.12  -8.773682      6.532407 
1 1 1 -9  14 7  o 135.398 1.7485 129.190 244.400 244.400 197.769  6.6814  169.707  6.6814  -1.22  -2.54  0.53  -0.66  10.36272       3.496985 
1 1 1 -9  14 8  o 230.934 2.5705 223.012 271.300 271.300 598.555  16.703  473.566  16.703  0.31   -13.69 3.82  0.18   27.06169       5.140914 
1 1 1 -9  14 9  o 258.622 4.3190 252.033 129.900 129.900 670.094  31.593  674.341  31.593  -0.03  0.03   0.01  0.08   -0.8211670     8.638080 
1 1 1 -9  14 10 o 75.784  1.6298 69.248  307.200 307.200 70.154   3.4361  46.054   3.4361  3.62   -4.76  0.41  1.49   15.90090       3.259576 
1 1 1 -9  14 11 o 20.439  4.2979 4.4488  219.000 219.000 3.8657   2.6725  4.6292   2.6725  -0.13  -0.11  -0.07 -0.34  -1.514791      8.595779 
1 1 1 -9  14 12 o 98.659  1.6362 94.386  249.100 249.100 77.456   4.4861  119.644  4.4861  -3.07  -8.05  1.33  -1.19  -21.38079      3.272490 
1 1 1 -9  14 13 o 79.958  1.7097 72.250  106.800 106.800 65.573   3.8657  62.423   3.8657  -0.06  0.21   0.12  0.08   1.969650       3.419357 
1 1 1 -9  14 14 o 293.977 3.1320 285.716 111.700 111.700 917.305  26.010  817.609  26.010  -2.06  5.18   1.42  1.35   16.95639       6.263946 
1 1 1 -9  14 15 o 147.219 2.1550 138.482 192.300 192.300 221.249  8.9721  212.849  8.9721  -0.65  -0.14  -0.63 -0.29  2.852707       4.310009 
1 1 1 -9  14 16 o 129.558 2.2454 125.848 334.000 334.000 144.174  8.1608  193.855  8.1608  4.47   -2.18  -0.55 0.71   -19.17318      4.490808 
1 1 1 -9  14 17 o 177.029 2.3944 172.490 189.600 189.600 328.962  11.979  299.230  11.979  -0.71  -0.12  -0.10 -0.03  8.397537       4.788714 
1 1 1 -9  14 18 o 126.357 2.1770 122.414 257.900 257.900 163.169  7.7790  156.630  7.7790  -0.11  -0.50  0.46  -0.21  2.587196       4.353917 
1 1 1 -9  14 19 o 66.778  2.9179 58.779  354.900 354.900 49.538   5.4883  40.136   5.4883  0.71   -0.06  -0.17 0.03   7.039459       5.835745 
1 1 1 -9  14 20 o 68.991  3.2178 63.420  291.200 291.200 53.021   6.2519  42.761   6.2519  0.57   -1.48  0.63  0.58   7.436234       6.435676 
1 1 1 -9  14 21 o 215.855 2.1812 210.660 321.600 321.600 475.427  13.315  458.008  13.315  0.61   -0.48  -0.13 0.54   4.034958       4.362361 
1 1 1 -9  14 22 f 167.708 2.0379 163.281 139.300 139.300 258.187  9.6403  306.198  9.6403  -1.74  1.49   -0.06 0.37   -14.31374      4.075757 
1 1 1 -9  14 23 o 115.200 1.8899 110.217 139.000 139.000 129.619  6.1564  136.204  6.1564  -0.26  0.22   -0.03 0.20   -2.858459      3.779709 
1 1 1 -9  14 24 o 92.013  2.2404 85.229  62.400  62.400  90.199   5.8223  79.651   5.8223  0.41   0.78   0.21  -0.30  5.731255       4.480896 
1 1 1 -9  14 25 o 36.475  3.7294 28.871  284.000 284.000 11.549   3.8179  15.367   3.8179  0.12   -0.50  0.21  0.11   -5.233551      7.458771 
1 1 1 -9  14 26 o 62.955  2.7549 57.017  111.100 111.100 45.672   4.8679  34.314   4.8679  -0.51  1.32   0.33  0.30   9.021030       5.509870 
1 1 1 -9  14 27 o 20.508  8.1626 8.1871  0.0000  0.0000  2.2908   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  14 28 o 70.225  3.0523 66.681  5.4000  5.4000  37.893   5.9178  62.900   5.9178  2.42   0.23   -0.36 -0.07  -17.80525      6.104529 
1 1 1 -9  14 29 o 177.875 2.3373 173.254 11.300  11.300  297.178  11.740  338.841  11.740  1.57   0.31   -0.27 -0.11  -11.71133      4.674643 
1 1 1 -9  14 30 o 149.566 2.4068 145.777 246.400 246.400 239.766  10.165  210.272  10.165  -0.41  -0.94  0.12  -0.13  9.859711       4.813695 
1 1 1 -9  14 31 o 61.702  5.3755 53.037  0.0000  0.0000  38.561   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  14 32 o 93.534  2.9780 90.814  7.0000  7.0000  91.535   7.8745  85.044   7.8745  0.56   0.07   -0.43 -0.11  3.469574       5.956078 
1 1 1 -9  14 33 o 70.897  5.5198 64.382  0.0000  0.0000  51.112   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  14 34 o 46.963  8.3804 33.325  0.0000  0.0000  23.623   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  14 35 o 52.251  8.5856 47.938  0.0000  0.0000  28.682   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  14 36 o 78.501  7.4473 74.318  0.0000  0.0000  63.998   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  14 37 o 28.872  11.995 22.040  0.0000  0.0000  4.3429   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  14 38 o 33.721  13.167 19.778  0.0000  0.0000  10.070   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  15 1  o 276.075 2.9535 269.095 131.600 131.600 792.792  23.051  735.858  23.051  -0.41  0.46   0.01  0.06   10.31146       5.907033 
1 1 1 -9  15 2  o 175.410 2.0010 170.613 232.700 232.700 313.261  9.9266  302.857  9.9266  -0.21  -0.28  0.05  -0.16  2.965591       4.002014 
1 1 1 -9  15 3  o 27.524  2.9622 19.046  288.700 288.700 11.645   2.0999  4.5815   2.0999  0.51   -1.52  0.20  0.16   13.15435       5.924353 
1 1 1 -9  15 4  o 233.721 2.4937 227.544 284.900 284.900 578.654  16.465  516.709  16.465  0.70   -2.61  0.53  0.30   13.25211       4.987319 
1 1 1 -9  15 5  o 160.532 1.9674 155.994 249.400 249.400 271.168  8.9244  245.159  8.9244  -0.54  -1.45  0.34  -0.29  8.101059       3.934748 
1 1 1 -9  15 6  o 39.420  2.2769 32.508  144.600 144.600 11.979   2.4817  19.615   2.4817  -1.87  1.32   -0.25 0.71   -9.685287      4.553735 
1 1 1 -9  15 7  o 99.787  1.5051 92.914  279.400 279.400 101.271  4.2474  98.025   4.2474  0.02   -0.11  0.05  0.02   1.626083       3.010113 
1 1 1 -9  15 8  o 102.570 1.6328 94.287  14.100  14.100  114.204  4.7247  96.737   4.7247  1.91   0.48   -0.52 -0.28  8.514671       3.265576 
1 1 1 -9  15 9  o 148.671 2.0527 145.068 207.600 207.600 196.957  8.5903  247.068  8.5903  -3.47  -1.81  -0.39 -0.56  -16.85274      4.105464 
1 1 1 -9  15 10 o 158.312 1.9723 154.945 121.400 121.400 257.758  8.8290  244.156  8.8290  -0.69  1.12   0.52  1.02   4.295746       3.944581 
1 1 1 -9  15 11 o 235.421 2.5229 229.686 63.200  63.200  559.279  16.799  551.261  16.799  0.15   0.30   0.33  -0.45  1.702835       5.045774 
1 1 1 -9  15 12 o 110.364 1.9459 105.784 332.200 332.200 84.519   5.8223  166.175  5.8223  17.74  -9.35  -2.01 2.93   -36.99401      3.891758 
1 1 1 -9  15 13 o 97.231  2.0660 91.742  162.100 162.100 97.882   5.6792  91.487   5.6792  -0.49  0.16   -0.25 0.18   3.288559       4.131901 
1 1 1 -9  15 14 o 380.717 4.0419 371.073 200.100 200.100 1458.02  43.524  1454.92  43.524  -0.04  -0.01  -0.20 -0.17  0.4073792      8.083800 
1 1 1 -9  15 15 o 124.621 1.9374 121.311 61.100  61.100  149.042  6.8245  162.071  6.8245  0.67   1.21   0.45  -0.72  -5.227310      3.874839 
1 1 1 -9  15 16 o 81.406  2.5494 77.185  139.100 139.100 66.098   5.8701  66.718   5.8701  -0.11  0.10   -0.32 2.24   -0.3810654     5.098897 
1 1 1 -9  15 17 o 69.547  2.9497 60.875  288.700 288.700 54.119   5.7746  43.190   5.7746  0.35   -1.04  0.29  0.22   7.857124       5.899405 
1 1 1 -9  15 18 o 27.513  6.1416 15.120  0.0000  0.0000  7.9222   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  15 19 o 173.572 2.6150 169.254 48.500  48.500  303.811  12.838  300.232  12.838  0.06   0.07   0.02  -0.15  1.031067       5.229984 
1 1 1 -9  15 20 o 46.179  3.6688 38.192  0.0000  0.0000  21.380   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  15 21 o 296.427 3.1432 288.943 96.500  96.500  910.480  26.344  854.643  26.344  -0.14  1.24   0.35  0.08   9.418396       6.286495 
1 1 1 -9  15 22 o 160.582 3.0071 156.318 323.000 323.000 248.261  13.649  269.832  13.649  0.82   -0.61  -0.12 0.43   -6.716599      6.014190 
1 1 1 -9  15 23 o 147.197 2.0187 143.307 328.000 328.000 189.942  8.3517  246.113  8.3517  1.47   -0.92  -0.05 0.11   -19.08026      4.037378 
1 1 1 -9  15 24 o 231.974 2.4227 226.101 194.900 194.900 553.313  15.892  526.588  15.892  -0.37  -0.10  -0.06 -0.04  5.760452       4.845381 
1 1 1 -9  15 25 o 33.530  6.7131 12.082  0.0000  0.0000  11.788   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  15 26 o 39.362  6.1835 32.204  0.0000  0.0000  15.701   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  15 27 o 83.571  2.7545 76.991  58.500  58.500  63.998   6.4905  76.788   6.4905  0.10   0.17   0.01  -0.01  -7.652237      5.509011 
1 1 1 -9  15 28 o 175.601 2.4695 171.155 33.200  33.200  306.818  12.265  313.118  12.265  0.05   0.03   -0.01 -0.01  -1.793716      4.939066 
1 1 1 -9  15 29 o 61.921  3.6144 57.045  353.400 353.400 55.455   5.9655  25.055   5.9655  2.97   -0.34  -0.30 0.07   24.54758       7.228866 
1 1 1 -9  15 30 o 99.644  2.6934 94.525  352.700 352.700 113.679  7.5404  87.192   7.5404  0.41   -0.05  -0.01 0.00   13.29072       5.386753 
1 1 1 -9  15 31 o 184.074 2.4658 179.553 351.700 351.700 343.184  12.838  339.127  12.838  0.25   -0.04  -0.72 0.22   1.101883       4.931619 
1 1 1 -9  15 32 o 90.195  2.9985 86.676  195.500 195.500 76.740   7.6359  87.955   7.6359  -0.29  -0.08  -0.04 -0.02  -6.217148      5.996974 
1 1 1 -9  15 33 o 212.830 4.5520 207.440 0.0000  0.0000  459.392  19.376  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  15 34 o 85.141  6.2780 81.901  0.0000  0.0000  74.450   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  15 35 o 78.310  7.8006 73.732  0.0000  0.0000  64.284   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  15 36 o 73.513  7.8552 67.242  0.0000  0.0000  56.696   11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  16 1  o 296.019 3.2486 288.515 271.500 271.500 937.731  27.155  822.143  27.155  0.07   -2.51  0.31  0.02   19.52371       6.497169 
1 1 1 -9  16 2  o 208.803 2.4908 203.686 323.400 323.400 456.910  14.699  417.108  14.699  1.28   -0.95  -0.12 0.39   9.530960       4.981678 
1 1 1 -9  16 3  o 140.171 1.9451 135.437 345.700 345.700 216.524  7.6836  177.820  7.6836  3.15   -0.80  -0.59 0.32   13.80611       3.890198 
1 1 1 -9  16 4  f 91.402  1.7358 88.564  51.200  51.200  86.142   4.4861  81.131   4.4861  0.57   0.71   0.27  -1.22  2.741188       3.471682 
1 1 1 -9  16 5  o 142.091 1.8335 137.573 35.600  35.600  219.244  7.3495  185.647  7.3495  1.94   1.39   -0.15 -0.45  11.82262       3.666951 
1 1 1 -9  16 6  o 72.993  2.5361 67.251  291.300 291.300 40.518   5.1065  68.007   5.1065  0.94   -2.41  0.21  0.19   -18.82986      5.072152 
1 1 1 -9  16 7  o 164.257 2.0990 160.001 110.600 110.600 288.349  9.7357  252.556  9.7357  -0.82  2.17   0.43  0.38   10.89542       4.198020 
1 1 1 -9  16 8  o 359.722 3.7384 350.703 205.700 205.700 1299.62  38.036  1299.38  38.036  -0.00  -0.00  -0.30 -0.38  0.3317261E-01  7.476761 
1 1 1 -9  16 9  o 207.863 2.5170 202.293 301.000 301.000 392.435  14.747  475.427  14.747  2.26   -3.76  0.33  0.63   -19.96317      5.033913 
1 1 1 -9  16 10 o 133.376 2.1001 130.099 48.600  48.600  175.863  7.9222  180.445  7.9222  0.20   0.23   0.05  -0.41  -1.717514      4.200297 
1 1 1 -9  16 11 o 375.282 3.7858 365.777 338.000 338.000 1402.80  40.184  1426.81  40.184  0.03   -0.01  -0.00 0.00   -3.198303      7.571626 
1 1 1 -9  16 12 o 174.600 2.0895 170.192 153.900 153.900 289.542  10.308  321.422  10.308  -0.67  0.33   -0.06 0.08   -9.129318      4.179042 
1 1 1 -9  16 13 o 279.552 2.9636 272.199 280.400 280.400 842.998  23.385  726.838  23.385  0.82   -4.47  0.85  0.32   20.77612       5.927281 
1 1 1 -9  16 14 o 131.996 2.2691 128.648 181.400 181.400 159.685  8.4472  190.085  8.4472  -1.59  -0.04  -0.29 -0.01  -11.51560      4.538118 
1 1 1 -9  16 15 o 54.403  3.3725 42.579  102.500 102.500 25.866   5.1542  33.836   5.1542  -0.26  1.16   0.52  0.24   -7.324883      6.744930 
1 1 1 -9  16 16 o 84.357  2.5857 79.631  39.300  39.300  76.788   6.1564  66.098   6.1564  0.58   0.47   -0.05 -0.23  6.336281       5.171426 
1 1 1 -9  16 17 o 36.208  6.7105 13.090  0.0000  0.0000  13.649   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  16 18 o 121.054 2.3381 115.827 98.400  98.400  163.264  7.9699  131.384  7.9699  -0.25  1.69   0.25  0.08   13.16759       4.676159 
1 1 1 -9  16 19 o 61.946  3.3508 52.856  100.600 100.600 39.372   5.8701  37.797   5.8701  -0.04  0.23   0.68  0.26   1.271183       6.701632 
1 1 1 -9  16 20 o 89.374  2.9641 83.351  177.500 177.500 80.797   7.4927  79.699   7.4927  -0.07  0.00   -0.22 0.02   0.6140823      5.928158 
1 1 1 -9  16 21 o 57.574  4.1594 53.829  205.100 205.100 47.629   6.3950  21.762   6.3950  -0.89  -0.42  -0.03 -0.04  22.46363       8.318834 
1 1 1 -9  16 22 o 38.929  5.0263 27.718  0.0000  0.0000  15.272   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  16 23 o 108.682 3.3284 105.487 274.900 274.900 127.376  10.213  110.959  10.213  0.09   -1.07  0.43  0.07   7.552795       6.656794 
1 1 1 -9  16 24 o 45.926  6.0271 39.366  0.0000  0.0000  21.380   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  16 25 o 64.204  4.1626 54.806  0.0000  0.0000  41.520   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  16 26 o 107.157 2.4722 104.388 210.500 210.500 114.204  7.4927  116.685  7.4927  -0.12  -0.07  -0.09 -0.17  -1.157951      4.944492 
1 1 1 -9  16 27 o 44.311  4.7389 31.495  0.0000  0.0000  19.853   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  16 28 o 39.481  5.7417 35.277  0.0000  0.0000  15.844   4.5338  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  16 29 o 101.971 2.8464 99.373  324.400 324.400 103.275  8.2085  106.711  8.2085  0.08   -0.06  -0.02 0.06   -1.684868      5.692725 
1 1 1 -9  16 30 o 73.073  5.0942 70.680  0.0000  0.0000  54.262   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  16 31 o 43.678  9.4980 39.852  0.0000  0.0000  20.951   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  16 32 o 39.919  9.7046 34.162  0.0000  0.0000  17.610   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  16 33 o 53.514  8.9181 48.851  0.0000  0.0000  30.448   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  16 34 o 56.419  9.3048 51.026  0.0000  0.0000  34.027   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  17 1  o 117.778 2.0575 114.251 210.300 210.300 124.464  6.8245  154.149  6.8245  -2.91  -1.70  -0.51 -0.91  -12.60186      4.114913 
1 1 1 -9  17 2  o 172.345 2.0664 167.945 47.600  47.600  306.007  10.070  289.017  10.070  0.32   0.35   0.01  -0.14  4.929016       4.132764 
1 1 1 -9  17 3  o 66.471  1.9561 47.046  59.400  59.400  46.292   3.6748  42.236   3.6748  0.35   0.59   0.35  -0.63  3.051392       3.912255 
1 1 1 -9  17 4  o 127.189 1.8574 122.826 140.000 140.000 164.600  6.6814  159.351  6.6814  -0.18  0.15   -0.03 0.17   2.063721       3.714871 
1 1 1 -9  17 5  o 232.174 2.4829 225.921 157.700 157.700 579.084  16.274  502.725  16.274  -3.50  1.43   -0.62 0.61   16.44427       4.965708 
1 1 1 -9  17 6  o 164.313 2.1381 160.105 19.000  19.000  256.469  9.9266  284.770  9.9266  0.62   0.21   -0.07 -0.05  -8.611740      4.276240 
1 1 1 -9  17 7  o 93.743  2.1260 89.927  25.300  25.300  74.593   5.5837  102.559  5.5837  3.01   1.42   -0.47 -0.57  -14.91644      4.252032 
1 1 1 -9  17 8  o 71.608  2.4974 64.643  133.400 133.400 43.620   5.0110  59.798   5.0110  -0.96  1.01   0.01  0.25   -11.29662      4.994714 
1 1 1 -9  17 9  o 201.457 2.3973 196.337 307.200 307.200 425.746  13.649  388.092  13.649  1.28   -1.69  0.22  0.80   9.345505       4.794655 
1 1 1 -9  17 10 o 44.208  3.0538 36.741  158.200 158.200 19.233   3.8179  19.996   3.8179  -0.05  0.02   -0.05 0.05   -0.8636360     6.107684 
1 1 1 -9  17 11 o 153.830 2.4046 149.516 157.000 157.000 192.519  10.308  286.488  10.308  -6.52  2.77   -0.60 0.62   -30.54301      4.809125 
1 1 1 -9  17 12 o 102.649 1.9772 95.389  138.700 138.700 114.108  5.7269  97.309   5.7269  -1.02  0.90   -0.05 0.39   8.182655       3.954418 
1 1 1 -9  17 13 o 201.251 2.4903 196.153 95.700  95.700  413.004  14.174  399.307  14.174  -0.02  0.15   0.03  0.01   3.402924       4.980663 
1 1 1 -9  17 14 o 54.001  3.2838 46.339  132.000 132.000 30.782   5.0110  27.871   5.0110  -0.19  0.21   0.03  0.24   2.695454       6.567683 
1 1 1 -9  17 15 o 137.318 2.3489 133.821 147.500 147.500 213.899  9.0676  165.794  9.0676  -2.39  1.53   -0.18 0.38   17.51620       4.697858 
1 1 1 -9  17 16 o 124.384 2.3066 120.870 177.300 177.300 151.619  8.1131  158.730  8.1131  -0.26  0.01   -0.13 0.01   -2.858437      4.613099 
1 1 1 -9  17 17 o 56.525  3.5175 52.169  324.200 324.200 25.962   5.5360  39.038   5.5360  0.61   -0.44  -0.03 0.09   -11.56686      7.035092 
1 1 1 -9  17 18 o 83.902  2.8593 79.992  315.000 315.000 74.879   6.7768  66.718   6.7768  0.39   -0.39  0.00  0.23   4.863327       5.718570 
1 1 1 -9  17 19 o 78.412  2.9961 69.735  218.800 218.800 57.794   6.6336  66.050   6.6336  -0.06  -0.05  -0.00 -0.00  -5.264641      5.992210 
1 1 1 -9  17 20 o 112.513 2.5284 109.628 64.900  64.900  115.158  8.0176  139.784  8.0176  0.47   1.00   0.11  -0.13  -10.94346      5.056738 
1 1 1 -9  17 21 o 43.844  4.5173 37.525  0.0000  0.0000  19.376   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  17 22 o 108.064 2.8926 105.341 217.900 217.900 124.846  8.8290  110.577  8.8290  -0.23  -0.18  -0.01 -0.04  6.602333       5.785242 
1 1 1 -9  17 23 o 91.061  3.2091 88.031  352.400 352.400 88.194   8.2563  79.270   8.2563  0.23   -0.03  -0.04 0.01   4.900253       6.418148 
1 1 1 -9  17 24 o 153.182 3.1174 149.299 58.200  58.200  239.288  13.506  234.516  13.506  0.05   0.08   0.03  -0.05  1.557770       6.234754 
1 1 1 -9  17 25 o 126.481 5.0938 123.279 0.0000  0.0000  162.023  12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  17 26 o 97.429  4.7514 94.905  0.0000  0.0000  96.164   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  17 27 o 76.145  5.6721 73.392  0.0000  0.0000  59.130   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  17 28 o 31.008  8.0776 16.175  0.0000  0.0000  10.404   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  17 29 o 35.798  8.4565 19.958  0.0000  0.0000  13.935   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  17 30 o 56.979  5.9049 53.341  0.0000  0.0000  33.311   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  17 31 o 66.540  7.4950 62.595  0.0000  0.0000  46.245   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  17 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  18 1  o 62.639  2.1557 58.586  126.900 126.900 40.470   3.8179  38.179   3.8179  -0.09  0.12   0.03  0.10   1.828552       4.311316 
1 1 1 -9  18 2  o 119.087 1.9425 115.410 155.500 155.500 148.374  6.5382  135.870  6.5382  -0.11  0.05   -0.00 0.01   5.249832       3.885047 
1 1 1 -9  18 3  o 59.993  2.4702 43.186  253.300 253.300 47.485   4.0565  26.248   4.0565  -0.32  -1.06  0.05  -0.04  17.69973       4.940490 
1 1 1 -9  18 4  o 76.226  2.1329 71.392  112.400 112.400 64.141   4.5815  52.592   4.5815  -0.26  0.63   0.09  0.08   7.575638       4.265791 
1 1 1 -9  18 5  o 210.408 2.6835 205.183 291.800 291.800 476.143  15.940  413.338  15.940  0.81   -2.03  0.27  0.26   14.92451       5.366925 
1 1 1 -9  18 6  o 75.269  2.1582 70.490  250.900 250.900 61.850   4.5815  51.924   4.5815  -0.14  -0.41  0.05  -0.04  6.594101       4.316465 
1 1 1 -9  18 7  o 101.198 2.1241 94.853  320.600 320.600 112.152  6.0610  93.539   6.0610  1.03   -0.84  -0.06 0.30   9.196060       4.248164 
1 1 1 -9  18 8  o 186.894 2.6127 182.227 258.600 258.600 371.961  13.792  329.678  13.792  -0.30  -1.47  0.28  -0.12  11.31215       5.225417 
1 1 1 -9  18 9  o 212.063 2.7610 206.771 69.500  69.500  455.622  16.560  447.413  16.560  0.08   0.21   0.18  -0.15  1.935394       5.522055 
1 1 1 -9  18 10 o 198.982 2.5439 193.924 170.700 170.700 399.403  14.317  395.251  14.317  -0.06  0.01   -0.06 0.02   1.043304       5.087858 
1 1 1 -9  18 11 o 74.324  2.2707 71.472  293.900 293.900 54.071   4.7724  56.744   4.7724  0.13   -0.29  0.33  0.37   -1.797897      4.541363 
1 1 1 -9  18 12 o 95.908  2.1829 92.207  113.200 113.200 96.021   5.9178  88.528   5.9178  -0.21  0.49   0.19  0.20   3.906181       4.365757 
1 1 1 -9  18 13 f 110.843 2.3907 106.716 212.300 212.300 126.994  7.4927  119.644  7.4927  -0.33  -0.21  -0.10 -0.21  3.315277       4.781449 
1 1 1 -9  18 14 o 133.173 2.2555 129.814 210.100 210.100 174.766  8.4949  181.161  8.4949  -0.14  -0.08  -0.03 -0.06  -2.401016      4.511068 
1 1 1 -9  18 15 o 149.311 2.3985 145.625 268.700 268.700 236.473  10.118  211.561  10.118  -0.03  -1.35  0.42  -0.02  8.342316       4.797067 
1 1 1 -9  18 16 f 92.804  2.4750 89.548  165.300 165.300 82.276   6.4905  90.867   6.4905  -0.69  0.18   -0.34 0.19   -4.628189      4.949914 
1 1 1 -9  18 17 o 94.028  2.4663 91.093  21.300  21.300  97.214   6.5382  80.845   6.5382  0.62   0.24   -0.07 -0.06  8.704529       4.932678 
1 1 1 -9  18 18 o 112.101 2.6049 109.265 170.400 170.400 122.412  8.2563  130.430  8.2563  -0.27  0.05   -0.10 0.03   -3.576065      5.209831 
1 1 1 -9  18 19 o 45.930  6.8058 38.637  0.0000  0.0000  21.524   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  18 20 o 29.933  9.6319 17.451  0.0000  0.0000  9.2107   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  18 21 o 68.081  4.9420 64.786  0.0000  0.0000  46.913   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  18 22 o 91.286  4.8097 87.351  0.0000  0.0000  84.328   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  18 23 o 39.426  9.0267 34.135  0.0000  0.0000  16.894   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  18 24 o 119.757 5.0212 116.726 0.0000  0.0000  145.654  12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  18 25 o 148.338 4.9224 144.581 0.0000  0.0000  223.635  14.604  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  18 26 o 25.103  10.591 6.2123  0.0000  0.0000  1.8135   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  18 27 o 90.795  5.8344 87.041  0.0000  0.0000  84.472   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  18 28 o 34.576  10.964 30.037  0.0000  0.0000  13.172   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  18 29 o 43.375  11.638 39.485  0.0000  0.0000  21.571   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  18 30 o 50.941  10.993 44.590  0.0000  0.0000  29.541   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  19 1  o 86.880  2.4879 81.689  350.900 350.900 92.442   6.0132  60.753   6.0132  3.16   -0.50  -0.48 0.16   18.23720       4.975827 
1 1 1 -9  19 2  o 52.808  3.1048 48.396  261.600 261.600 41.997   4.2952  16.894   4.2952  -0.26  -1.78  0.11  -0.03  23.76796       6.209575 
1 1 1 -9  19 3  o 180.102 2.6999 175.433 182.700 182.700 312.450  13.745  339.605  13.745  -1.01  -0.05  -0.32 -0.03  -7.538788      5.399858 
1 1 1 -9  19 4  o 96.552  2.3117 93.952  225.500 225.500 100.745  6.2996  86.619   6.2996  -0.40  -0.40  0.00  -0.09  7.315376       4.623478 
1 1 1 -9  19 5  o 96.427  2.0002 92.577  342.900 342.900 85.522   5.4405  101.271  5.4405  1.09   -0.34  -0.23 0.16   -8.166283      4.000358 
1 1 1 -9  19 6  o 88.528  2.0584 85.851  187.200 187.200 78.649   5.1542  78.554   5.1542  -0.00  -0.00  -0.02 -0.00  0.5390930E-01  4.116839 
1 1 1 -9  19 7  o 136.440 2.4136 133.194 355.300 355.300 178.106  9.3062  195.955  9.3062  1.22   -0.10  -0.56 0.09   -6.540894      4.827126 
1 1 1 -9  19 8  o 79.617  2.3168 75.526  215.500 215.500 52.735   5.1542  75.547   5.1542  -0.69  -0.49  -0.02 -0.05  -14.32616      4.633628 
1 1 1 -9  19 9  o 116.700 2.4451 113.744 89.800  89.800  131.193  8.0654  142.504  8.0654  0.00   0.14   0.01  -0.00  -4.846031      4.890132 
1 1 1 -9  19 10 o 41.401  3.4788 21.811  239.600 239.600 12.933   3.9611  22.287   3.9611  -0.26  -0.45  0.02  -0.04  -11.29686      6.957608 
1 1 1 -9  19 11 o 113.129 2.2557 110.388 156.900 156.900 120.312  7.2063  136.968  7.2063  -0.91  0.39   -0.19 0.20   -7.361412      4.511462 
1 1 1 -9  19 12 o 121.170 2.4371 118.075 293.300 293.300 145.129  8.3517  149.997  8.3517  0.05   -0.11  0.04  0.04   -2.008682      4.874289 
1 1 1 -9  19 13 o 65.141  3.5751 59.658  343.100 343.100 43.763   6.5859  42.045   6.5859  0.07   -0.02  -0.06 0.04   1.318741       7.150178 
1 1 1 -9  19 14 o 175.865 3.1385 171.401 215.200 215.200 302.475  15.606  321.613  15.606  -0.23  -0.16  -0.02 -0.04  -5.440918      6.276915 
1 1 1 -9  19 15 o 74.306  4.3032 70.993  0.0000  0.0000  55.694   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  19 16 o 87.560  3.3889 84.711  174.000 174.000 69.009   8.3517  86.571   8.3517  -0.76  0.08   -0.11 0.02   -10.02887      6.777899 
1 1 1 -9  19 17 o 101.286 3.9344 98.723  0.0000  0.0000  103.370  7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  19 18 o 42.067  7.7804 35.419  0.0000  0.0000  18.803   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  19 19 o 162.018 4.1091 157.917 0.0000  0.0000  265.155  13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  19 20 o 67.153  5.7209 63.528  0.0000  0.0000  46.006   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  19 21 o 83.993  4.7444 79.810  0.0000  0.0000  71.586   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  19 22 o 16.445  7.8934 7.6765  0.0000  0.0000  -10.0221 7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  19 23 o 70.668  6.2130 67.369  0.0000  0.0000  51.256   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  19 24 o 51.179  9.4468 48.377  0.0000  0.0000  28.682   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  19 25 o 38.292  11.387 30.096  0.0000  0.0000  16.560   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  19 26 o 75.081  8.4222 70.181  0.0000  0.0000  59.560   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  19 27 o 106.611 4.9465 103.911 0.0000  0.0000  116.065  10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  20 1  o 134.174 3.7170 130.189 0.0000  0.0000  181.113  9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  20 2  o 75.070  3.7190 70.589  0.0000  0.0000  56.696   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  20 3  o 39.740  8.3149 34.183  0.0000  0.0000  16.847   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  20 4  o 76.230  3.0105 68.566  120.800 120.800 59.369   6.4905  57.794   6.4905  -0.09  0.15   0.23  0.43   1.032982       6.020918 
1 1 1 -9  20 5  o 29.605  4.0300 20.749  0.0000  0.0000  8.8290   2.3862  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  20 6  o 123.745 3.7024 118.758 0.0000  0.0000  154.101  9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  20 7  o 46.800  3.7220 41.361  0.0000  0.0000  22.049   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  20 8  o 27.839  6.3153 23.170  0.0000  0.0000  8.2085   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  20 9  o 124.465 3.2139 121.190 33.700  33.700  181.113  11.215  133.675  11.215  2.18   1.46   -0.13 -0.32  19.05663       6.427831 
1 1 1 -9  20 10 o 112.748 3.3450 109.906 210.700 210.700 118.738  10.642  138.686  10.642  -0.35  -0.21  -0.02 -0.04  -8.846588      6.689940 
1 1 1 -9  20 11 o 66.727  4.1483 64.033  0.0000  0.0000  44.908   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  20 12 o 112.774 3.6394 109.918 0.0000  0.0000  128.091  8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  20 13 o 91.598  4.5068 89.279  0.0000  0.0000  84.901   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  20 14 o 62.245  4.5236 59.592  0.0000  0.0000  39.229   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  20 15 o 74.665  4.3783 72.562  0.0000  0.0000  56.410   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  20 16 o 120.637 3.7384 117.582 0.0000  0.0000  146.847  9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  20 17 o 99.483  3.8617 96.964  0.0000  0.0000  99.982   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  20 18 o 92.329  4.3419 89.596  0.0000  0.0000  86.333   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  20 19 o 103.440 4.3138 100.821 0.0000  0.0000  108.381  8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  20 20 o 19.398  8.6740 10.585  0.0000  0.0000  -2.2430  6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  20 21 o 65.027  5.8346 62.132  0.0000  0.0000  43.429   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  20 22 o 33.311  9.0700 16.548  0.0000  0.0000  12.217   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  20 23 o 60.119  5.9934 50.826  0.0000  0.0000  37.225   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  21 1  o 83.580  5.3103 80.443  0.0000  0.0000  71.061   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  21 2  o 75.031  4.6114 73.097  0.0000  0.0000  57.030   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  21 3  o 38.733  9.4376 34.697  0.0000  0.0000  16.417   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  21 4  o 23.431  9.0398 20.054  0.0000  0.0000  4.0565   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  21 5  o 62.509  4.9244 59.207  0.0000  0.0000  39.659   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  21 6  o 90.756  4.4435 86.088  0.0000  0.0000  83.374   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  21 7  o 53.697  8.0877 50.040  0.0000  0.0000  30.018   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  21 8  f 115.107 4.9338 112.192 0.0000  0.0000  134.582  11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  21 9  o 111.746 6.6411 108.916 0.0000  0.0000  128.569  14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  21 10 o 111.496 7.2551 108.674 0.0000  0.0000  128.807  16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  21 11 o 123.257 7.2405 120.136 0.0000  0.0000  157.346  17.849  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  21 12 o 124.396 7.4811 121.245 0.0000  0.0000  160.592  18.612  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  21 13 o 100.294 7.9941 96.801  0.0000  0.0000  105.041  16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  21 14 o 46.702  13.207 43.205  0.0000  0.0000  25.437   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  21 15 o 122.171 5.0392 119.078 0.0000  0.0000  152.240  12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  21 16 o 41.666  10.343 32.825  0.0000  0.0000  19.519   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  21 17 o 94.870  6.1372 91.917  0.0000  0.0000  92.680   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  21 18 o 178.423 6.0049 173.906 0.0000  0.0000  327.673  21.428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  21 19 o 97.945  4.6045 95.377  0.0000  0.0000  97.691   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  22 1  o 31.418  11.933 7.3450  0.0000  0.0000  8.8767   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  22 2  o 58.799  8.2382 53.267  0.0000  0.0000  36.366   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  22 3  o 67.177  10.301 64.641  0.0000  0.0000  48.822   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  22 4  o 24.380  10.742 12.153  0.0000  0.0000  -1.0499  10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  22 5  o 108.792 9.0367 105.903 0.0000  0.0000  125.992  19.662  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  22 6  o 93.103  6.9969 90.691  0.0000  0.0000  90.055   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  22 7  o 45.808  12.442 40.866  0.0000  0.0000  24.387   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  22 8  o 115.308 7.5327 112.171 0.0000  0.0000  138.925  17.372  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  22 9  o 59.276  12.506 55.545  0.0000  0.0000  40.565   14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  22 10 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -9  22 11 o 31.919  13.529 24.047  0.0000  0.0000  4.7247   14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  22 12 o 39.654  14.672 31.818  0.0000  0.0000  17.085   15.415  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -9  22 13 o 115.817 8.6534 112.037 0.0000  0.0000  142.934  20.044  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  0  1  o 129.345 2.7886 6.1930  0.0000  0.0000  167.559  7.2063  167.559  7.2063  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  2  o 434.686 7.1461 434.647 0.0000  0.0000  1893.02  62.089  1893.02  62.089  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  3  f 165.731 2.7517 129.663 0.0000  0.0000  274.938  9.1153  274.938  9.1153  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  4  o 267.997 4.1336 267.997 0.0000  0.0000  719.011  22.144  719.011  22.144  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  5  o 65.382  2.5633 23.320  0.0000  0.0000  42.952   3.3407  42.952   3.3407  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  6  o 149.624 3.0649 144.007 0.0000  0.0000  224.208  9.1630  224.208  9.1630  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  7  o 267.450 4.0527 263.993 0.0000  0.0000  716.100  21.667  716.100  21.667  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  8  o 42.345  2.2678 13.051  0.0000  0.0000  18.087   1.9090  18.087   1.9090  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  9  o 420.535 6.7676 420.535 0.0000  0.0000  1772.19  56.887  1772.19  56.887  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  10 o 189.412 4.3640 189.183 0.0000  0.0000  359.505  16.513  359.505  16.513  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  11 o 589.397 8.4492 589.397 0.0000  0.0000  3480.80  99.552  3480.80  99.552  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  12 o 396.832 6.4137 396.832 0.0000  0.0000  1577.04  50.874  1577.04  50.874  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  13 o 26.561  3.6668 8.6016  0.0000  0.0000  7.2541   1.9090  7.2541   1.9090  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  14 o 296.387 4.9625 296.387 0.0000  0.0000  879.459  29.398  879.459  29.398  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  15 o 245.980 4.3296 245.962 0.0000  0.0000  605.762  21.285  605.762  21.285  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  16 o 270.670 4.3841 270.670 0.0000  0.0000  733.376  23.719  733.376  23.719  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  17 o 533.302 8.6989 533.302 0.0000  0.0000  2849.27  92.728  2849.27  92.728  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  18 o 504.823 7.4484 504.823 0.0000  0.0000  2552.09  75.165  2552.09  75.165  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  19 o 322.853 5.3025 322.853 0.0000  0.0000  1043.58  34.218  1043.58  34.218  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  20 o 38.041  4.6967 21.642  0.0000  0.0000  15.129   3.4839  15.129   3.4839  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  21 o 133.928 2.8357 129.544 0.0000  0.0000  179.633  7.5881  179.633  7.5881  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  22 o 208.676 4.2348 208.412 0.0000  0.0000  436.150  17.658  436.150  17.658  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  23 o 396.777 6.5532 396.777 0.0000  0.0000  1577.09  51.972  1577.09  51.972  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  24 o 46.988  4.7604 16.220  0.0000  0.0000  22.764   4.3906  22.764   4.3906  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  25 o 19.724  10.426 5.8857  0.0000  0.0000  5.6792   5.4405  5.6792   5.4405  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  26 o 50.005  5.4584 12.598  0.0000  0.0000  25.914   5.3451  25.914   5.3451  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  27 o 60.255  5.8433 55.181  0.0000  0.0000  37.368   6.9200  37.368   6.9200  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  28 o 83.971  4.0842 70.277  0.0000  0.0000  71.061   6.8245  71.061   6.8245  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  29 o 49.512  5.8740 34.892  0.0000  0.0000  25.580   5.6792  25.580   5.6792  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  30 o 38.809  11.146 35.253  0.0000  0.0000  18.421   7.4927  18.421   7.4927  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  31 o 217.275 4.4190 217.275 0.0000  0.0000  473.232  19.185  473.232  19.185  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  32 o 61.172  5.9548 49.806  0.0000  0.0000  38.561   7.1586  38.561   7.1586  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  33 o 115.728 4.9892 115.728 0.0000  0.0000  134.916  11.502  134.916  11.502  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  34 o 144.879 5.2194 144.838 0.0000  0.0000  211.131  15.081  211.131  15.081  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  35 o 33.666  15.272 26.463  0.0000  0.0000  16.703   11.024  16.703   11.024  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  36 o 21.441  12.800 11.894  0.0000  0.0000  5.2496   9.4971  5.2496   9.4971  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  37 o 27.856  14.217 11.919  0.0000  0.0000  11.645   9.8789  11.645   9.8789  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  38 o 101.129 6.8112 95.315  0.0000  0.0000  104.086  13.649  104.086  13.649  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  39 o 34.547  15.536 26.950  0.0000  0.0000  17.658   11.406  17.658   11.406  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  40 o 148.517 5.7060 148.517 0.0000  0.0000  222.490  16.894  222.490  16.894  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  41 o 19.727  13.009 14.564  0.0000  0.0000  -1.0499  12.647  -1.0499  12.647  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  42 o 66.908  12.761 65.405  0.0000  0.0000  50.253   15.319  50.253   15.319  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -8  0  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  0  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  0  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  1  1  o 236.799 2.5618 227.481 243.200 243.200 596.742  17.133  526.444  17.133  -1.59  -3.16  0.65  -0.88  14.84334       5.123632 
1 1 1 -8  1  2  o 443.878 3.5108 433.264 91.800  91.800  1891.93  44.049  2054.43  44.049  -0.20  6.24   2.91  0.19   -18.30463      7.021634 
1 1 1 -8  1  3  o 329.255 2.4856 317.984 49.900  49.900  1071.41  23.146  1098.04  23.146  0.31   0.37   0.04  -0.26  -4.043976      4.971141 
1 1 1 -8  1  4  o 213.986 1.7054 203.168 146.400 146.400 431.664  10.308  485.163  10.308  -2.01  1.34   -0.22 0.54   -12.50047      3.410721 
1 1 1 -8  1  5  o 339.505 2.5500 330.961 307.200 307.200 1128.34  24.482  1178.64  24.482  0.81   -1.06  0.17  0.60   -7.407990      5.100010 
1 1 1 -8  1  6  o 157.543 1.3149 148.329 261.100 261.100 217.049  5.8223  281.524  5.8223  -0.98  -6.29  1.33  -0.43  -20.46280      2.629867 
1 1 1 -8  1  7  o 197.415 1.5873 191.403 133.000 133.000 430.328  8.8290  351.345  8.8290  -3.78  4.06   0.08  1.17   20.00435       3.174580 
1 1 1 -8  1  8  o 396.697 3.0795 388.814 314.400 314.400 1568.50  34.552  1582.39  34.552  0.40   -0.41  0.05  2.38   -1.750397      6.158930 
1 1 1 -8  1  9  o 159.254 1.4197 145.033 359.700 359.700 254.894  6.3950  252.460  6.3950  0.17   -0.00  -0.72 0.01   0.7641754      2.839488 
1 1 1 -8  1  10 o 269.754 2.5093 262.858 148.100 148.100 752.418  19.137  704.169  19.137  -2.32  1.44   -0.75 1.51   8.943146       5.018538 
1 1 1 -8  1  11 o 343.139 2.8521 338.113 346.800 346.800 1191.10  27.680  1165.28  27.680  1.97   -0.46  -5.12 2.54   3.762146       5.704270 
1 1 1 -8  1  12 o 394.244 3.0303 384.265 90.900  90.900  1572.60  33.789  1537.86  33.789  -0.00  0.10   0.01  0.00   4.406311       6.060540 
1 1 1 -8  1  13 o 402.173 3.4970 393.460 331.400 331.400 1685.71  39.754  1552.70  39.754  3.60   -1.96  -0.80 1.23   16.53601       6.994063 
1 1 1 -8  1  14 o 141.345 1.9100 119.106 287.600 287.600 200.537  7.6359  199.105  7.6359  0.01   -0.05  0.11  0.08   0.5064697      3.820007 
1 1 1 -8  1  15 o 333.429 2.6677 326.598 15.400  15.400  1079.57  25.151  1145.19  25.151  3.52   0.97   -2.23 -1.33  -9.840271      5.335459 
1 1 1 -8  1  16 o 240.227 2.0382 226.809 255.600 255.600 601.419  13.840  553.504  13.840  -0.31  -1.23  0.23  -0.12  9.972839       4.076427 
1 1 1 -8  1  17 o 479.073 3.5402 463.442 178.800 178.800 2344.25  47.963  2249.57  47.963  -2.88  0.06   -2.22 0.09   9.882050       7.080370 
1 1 1 -8  1  18 o 670.934 5.0298 654.010 334.600 334.600 4542.04  95.448  4473.85  95.448  0.23   -0.11  -0.06 0.08   5.082275       10.05963 
1 1 1 -8  1  19 o 188.583 1.8879 178.111 246.200 246.200 352.347  10.070  359.076  10.070  -0.10  -0.22  0.20  -0.22  -1.784119      3.775876 
1 1 1 -8  1  20 o 536.941 4.2871 523.225 195.400 195.400 2821.45  65.096  2951.73  65.096  -0.90  -0.25  -0.16 -0.10  -12.13226      8.574191 
1 1 1 -8  1  21 f 316.192 2.6430 309.161 35.900  35.900  1040.34  23.623  960.972  23.623  2.06   1.50   -0.26 -0.81  12.55014       5.286078 
1 1 1 -8  1  22 o 257.892 2.2638 245.256 104.400 104.400 668.758  16.513  661.981  16.513  -0.02  0.09   0.08  0.05   1.313904       4.527561 
1 1 1 -8  1  23 o 282.349 2.4801 273.048 111.800 111.800 805.869  19.805  789.452  19.805  -0.09  0.22   0.10  0.09   2.907257       4.960233 
1 1 1 -8  1  24 o 71.142  2.2099 45.759  285.200 285.200 41.759   4.3906  60.371   4.3906  0.34   -1.24  0.10  0.06   -13.08113      4.419750 
1 1 1 -8  1  25 o 115.334 1.7280 98.607  170.100 170.100 139.927  5.6314  126.373  5.6314  -0.56  0.10   -0.09 0.03   5.875816       3.455971 
1 1 1 -8  1  26 o 214.895 2.2242 205.296 188.700 188.700 438.918  13.506  485.927  13.506  -1.25  -0.19  -0.16 -0.05  -10.93752      4.448415 
1 1 1 -8  1  27 o 128.690 1.8245 123.882 135.300 135.300 156.869  6.6336  174.766  6.6336  -0.92  0.91   -0.00 0.38   -6.953354      3.648948 
1 1 1 -8  1  28 o 213.650 2.1283 208.071 52.400  52.400  425.460  12.838  489.315  12.838  1.34   1.74   0.07  -0.25  -14.94377      4.256649 
1 1 1 -8  1  29 o 72.780  2.1372 63.059  287.700 287.700 56.983   4.3906  49.204   4.3906  0.33   -1.04  0.41  0.29   5.344215       4.274425 
1 1 1 -8  1  30 o 350.836 3.1649 342.335 25.000  25.000  1211.71  31.402  1255.67  31.402  1.43   0.67   -0.71 -0.85  -6.264191      6.329898 
1 1 1 -8  1  31 o 98.387  2.1988 89.206  228.400 228.400 103.466  6.1087  90.580   6.1087  -0.45  -0.51  0.02  -0.14  6.548363       4.397601 
1 1 1 -8  1  32 o 328.772 2.8695 320.446 190.700 190.700 1110.40  26.678  1056.56  26.678  -0.29  -0.05  -0.02 -0.01  8.186951       5.739066 
1 1 1 -8  1  33 o 128.037 2.3239 124.184 104.100 104.100 176.245  8.3994  152.574  8.3994  -0.27  1.07   0.17  0.09   9.243851       4.647799 
1 1 1 -8  1  34 o 166.580 2.4735 162.989 202.400 202.400 265.203  11.645  291.069  11.645  -2.20  -0.91  -0.96 -0.96  -7.763977      4.947011 
1 1 1 -8  1  35 o 114.928 2.8840 109.207 92.600  92.600  142.790  9.3539  122.412  9.3539  -0.06  1.27   0.34  0.03   8.865654       5.767978 
1 1 1 -8  1  36 o 24.506  10.145 10.616  0.0000  0.0000  1.7181   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  1  37 o 38.652  10.696 22.448  0.0000  0.0000  15.701   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  1  38 o 137.685 2.7092 131.779 199.300 199.300 195.717  10.547  184.549  10.547  -0.33  -0.11  -0.10 -0.08  4.055420       5.418375 
1 1 1 -8  1  39 o 55.763  7.1891 48.242  0.0000  0.0000  31.450   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  1  40 o 204.964 2.9969 199.779 29.300  29.300  414.579  17.372  429.708  17.372  0.36   0.20   -0.13 -0.21  -3.690536      5.993749 
1 1 1 -8  1  41 o 163.186 3.3554 158.980 310.800 310.800 285.819  15.463  251.029  15.463  0.57   -0.66  0.02  0.14   10.65988       6.710886 
1 1 1 -8  1  42 o 78.968  7.2220 70.581  0.0000  0.0000  63.568   11.406  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  1  43 o 30.256  12.604 8.9847  0.0000  0.0000  3.4361   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  1  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  1  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  1  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  2  1  o 113.722 1.2942 77.595  4.5000  4.5000  118.785  4.1520  140.357  4.1520  1.65   0.13   -0.43 -0.07  -9.484253      2.588402 
1 1 1 -8  2  2  o 128.697 1.4736 116.444 196.700 196.700 182.210  5.3451  149.901  5.3451  -2.60  -0.78  -0.58 -0.38  12.55244       2.947288 
1 1 1 -8  2  3  o 159.313 1.4111 139.157 219.900 219.900 271.598  6.3473  236.711  6.3473  -2.64  -2.21  -0.26 -1.43  10.94897       2.822226 
1 1 1 -8  2  4  o 231.371 1.8242 205.441 117.600 117.600 556.558  11.931  514.847  11.931  -1.09  2.09   0.62  0.90   9.013840       3.648390 
1 1 1 -8  2  5  o 404.662 3.0075 393.915 307.500 307.500 1586.25  34.409  1692.72  34.409  1.04   -1.36  0.09  0.36   -13.15570      6.015020 
1 1 1 -8  2  6  o 223.290 1.8572 211.296 252.400 252.400 454.238  11.692  545.391  11.692  -2.14  -6.78  1.60  -1.13  -20.41139      3.714339 
1 1 1 -8  2  7  o 245.337 2.0316 238.418 77.700  77.700  671.716  14.031  536.466  14.031  2.33   10.72  2.42  -1.11  27.56412       4.063154 
1 1 1 -8  2  8  o 64.949  1.0314 49.821  350.400 350.400 51.876   1.8612  33.502   1.8612  5.72   -0.96  -1.97 0.68   14.14470       2.062778 
1 1 1 -8  2  9  o 100.009 1.0362 85.808  26.500  26.500  113.965  2.9112  87.001   2.9112  2.59   1.30   -0.35 -0.47  13.48080       2.072400 
1 1 1 -8  2  10 o 380.786 3.1216 373.453 307.600 307.600 1513.38  33.598  1390.11  33.598  3.13   -4.07  0.55  2.08   16.18646       6.243227 
1 1 1 -8  2  11 o 575.985 4.7961 561.634 76.200  76.200  3258.46  78.124  3387.55  78.124  0.39   1.60   0.67  -0.35  -11.20636      9.592271 
1 1 1 -8  2  12 o 99.322  1.0724 84.144  189.100 189.100 106.043  3.0066  91.535   3.0066  -0.78  -0.12  -0.14 -0.05  7.303566       2.144855 
1 1 1 -8  2  13 o 152.222 1.6141 142.927 217.000 217.000 273.411  6.8723  193.521  6.8723  -9.61  -7.24  -0.83 -2.88  26.24139       3.228157 
1 1 1 -8  2  14 o 502.075 4.1821 488.246 316.200 316.200 2311.75  59.226  2743.32  59.226  6.54   -6.28  -0.05 1.30   -42.97845      8.364100 
1 1 1 -8  2  15 o 440.682 3.4495 429.621 11.800  11.800  1842.72  42.952  2046.27  42.952  2.90   0.61   -0.36 -0.16  -23.09409      6.899009 
1 1 1 -8  2  16 o 680.734 5.5869 663.494 5.8000  5.8000  4634.25  107.570 4648.95  107.570 0.04   0.00   -0.05 -0.01  -1.079651      11.17377 
1 1 1 -8  2  17 o 145.276 1.5216 125.542 25.400  25.400  213.470  6.2519  208.697  6.2519  0.34   0.16   -0.54 -0.66  1.642532       3.043141 
1 1 1 -8  2  18 o 196.205 2.0985 185.889 119.300 119.300 345.379  11.597  426.892  11.597  -2.16  3.85   0.42  0.69   -20.77234      4.197061 
1 1 1 -8  2  19 o 329.751 2.6553 319.871 217.400 217.400 1014.28  24.721  1163.85  24.721  -6.15  -4.69  -0.63 -2.32  -22.67883      5.310516 
1 1 1 -8  2  20 o 269.239 2.2189 261.656 242.800 242.800 708.941  16.894  741.489  16.894  -0.21  -0.40  0.06  -0.08  -6.044403      4.437819 
1 1 1 -8  2  21 o 302.785 2.6466 292.962 236.300 236.300 852.257  22.621  984.643  22.621  -2.71  -4.06  0.40  -0.95  -21.86148      5.293173 
1 1 1 -8  2  22 o 674.181 5.2968 656.852 119.000 119.000 4656.49  100.984 4456.81  100.984 -0.68  1.23   0.20  0.32   14.80890       10.59352 
1 1 1 -8  2  23 o 251.990 2.2499 242.465 73.100  73.100  627.572  16.035  643.034  16.035  0.10   0.33   0.19  -0.13  -3.068085      4.499895 
1 1 1 -8  2  24 o 168.452 1.8139 161.691 222.800 222.800 294.410  8.6381  273.507  8.6381  -1.05  -0.97  -0.04 -0.58  6.204483       3.627819 
1 1 1 -8  2  25 o 167.792 1.9312 160.095 251.600 251.600 289.112  9.1630  274.318  9.1630  -0.67  -2.00  2.06  -1.55  4.408554       3.862463 
1 1 1 -8  2  26 o 105.578 1.9771 93.581  264.700 264.700 125.801  5.8701  98.121   5.8701  -0.49  -5.29  1.84  -0.34  13.10875       3.954267 
1 1 1 -8  2  27 o 265.466 2.4666 258.815 207.000 207.000 720.777  18.517  690.186  18.517  -0.87  -0.44  -0.23 -0.31  5.761780       4.933127 
1 1 1 -8  2  28 o 209.873 2.1163 204.617 130.200 130.200 419.781  12.551  462.399  12.551  -0.52  0.62   0.01  0.07   -10.15321      4.232567 
1 1 1 -8  2  29 o 117.748 2.1726 109.532 122.700 122.700 153.576  7.2063  124.751  7.2063  -1.44  2.24   0.24  0.53   12.24028       4.345173 
1 1 1 -8  2  30 o 129.375 2.0350 117.806 59.300  59.300  171.616  7.4450  163.503  7.4450  0.45   0.77   0.48  -0.88  3.135521       4.069992 
1 1 1 -8  2  31 o 246.956 2.5306 240.703 209.200 209.200 579.036  17.658  643.559  17.658  -0.33  -0.18  -0.01 -0.01  -13.06361      5.061271 
1 1 1 -8  2  32 o 145.182 2.0795 139.787 230.100 230.100 186.935  8.4949  236.568  8.4949  -3.26  -3.90  0.20  -1.10  -17.09344      4.159011 
1 1 1 -8  2  33 o 237.417 2.4164 231.363 143.700 143.700 563.526  16.226  565.769  16.226  -0.04  0.03   -0.06 0.18   -0.4723816     4.832716 
1 1 1 -8  2  34 o 58.692  4.2145 48.876  230.900 230.900 31.116   6.9677  38.322   6.9677  -0.22  -0.27  0.02  -0.08  -6.139069      8.428990 
1 1 1 -8  2  35 o 195.754 2.9223 190.771 245.000 245.000 378.309  16.178  390.049  16.178  -0.09  -0.18  0.05  -0.06  -2.998688      5.844531 
1 1 1 -8  2  36 o 57.537  5.0135 43.744  43.800  43.800  27.823   8.0654  39.420   8.0654  0.40   0.38   -0.00 -0.10  -10.07786      10.02690 
1 1 1 -8  2  37 o 124.009 2.8307 118.555 113.600 113.600 157.871  9.9266  150.617  9.9266  -0.07  0.16   0.04  0.05   2.924820       5.661413 
1 1 1 -8  2  38 o 48.876  10.415 40.677  0.0000  0.0000  25.294   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  2  39 f 211.732 3.1406 206.344 74.100  74.100  438.441  18.803  462.351  18.803  0.12   0.40   0.10  -0.06  -5.646255      6.281292 
1 1 1 -8  2  40 o 67.631  8.6796 61.118  0.0000  0.0000  46.674   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  2  41 o 123.788 3.6274 120.216 265.500 265.500 160.019  12.695  149.138  12.695  -0.02  -0.24  0.07  -0.01  4.395035       7.254888 
1 1 1 -8  2  42 o 74.028  11.153 69.780  0.0000  0.0000  57.412   16.513  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  2  43 o 77.886  14.901 72.672  0.0000  0.0000  68.150   22.383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  2  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  2  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  3  1  o 382.184 3.4887 371.787 301.200 301.200 1423.04  37.702  1502.55  37.702  0.83   -1.37  0.27  0.52   -10.40186      6.977462 
1 1 1 -8  3  2  o 182.286 1.7413 174.085 215.600 215.600 375.636  8.9244  291.785  8.9244  -8.09  -5.79  -0.95 -2.79  22.99991       3.482615 
1 1 1 -8  3  3  o 48.541  0.9965 37.256  234.500 234.500 18.040   1.3363  29.828   1.3363  -3.47  -4.87  0.96  -2.79  -12.14207      1.992905 
1 1 1 -8  3  4  o 153.122 1.4217 144.561 22.800  22.800  239.002  6.1564  230.078  6.1564  1.05   0.44   -1.57 -1.61  2.914139       2.843364 
1 1 1 -8  3  5  o 267.788 2.0985 257.663 220.600 220.600 628.431  15.797  812.407  15.797  -10.35 -8.86  -0.41 -2.66  -34.35117      4.197023 
1 1 1 -8  3  6  f 194.847 1.6506 183.781 208.000 208.000 324.905  9.0199  438.918  9.0199  -14.39 -7.66  -2.50 -3.71  -29.25697      3.301151 
1 1 1 -8  3  7  o 289.861 2.3184 282.043 63.500  63.500  804.485  18.994  877.646  18.994  1.04   2.10   0.35  -0.47  -12.62003      4.636868 
1 1 1 -8  3  8  o 178.014 1.5266 162.635 344.100 344.100 307.248  7.6836  326.815  7.6836  0.98   -0.28  -0.41 0.26   -5.495880      3.053162 
1 1 1 -8  3  9  o 183.249 1.7634 174.016 62.600  62.600  256.612  8.9244  425.794  8.9244  13.53  26.06  3.44  -4.89  -46.16183      3.526844 
1 1 1 -8  3  10 o 354.448 2.9207 341.949 180.300 180.300 1362.24  29.207  1156.07  29.207  -10.48 -0.06  -2.63 -0.03  29.08295       5.841412 
1 1 1 -8  3  11 o 669.372 5.9068 652.208 270.100 270.100 4663.31  111.770 4319.36  111.770 0.00   -3.46  0.85  0.00   25.69183       11.81360 
1 1 1 -8  3  12 o 133.017 1.5908 124.460 317.700 317.700 160.830  5.9655  193.855  5.9655  1.71   -1.56  -0.05 0.49   -12.41388      3.181600 
1 1 1 -8  3  13 o 414.055 3.0692 403.727 148.100 148.100 1674.49  35.936  1756.39  35.936  -0.72  0.44   -0.07 0.14   -9.889374      6.138364 
1 1 1 -8  3  14 o 360.662 2.7723 350.563 203.500 203.500 1193.68  28.205  1413.49  28.205  -6.34  -2.75  -0.68 -0.73  -30.47412      5.544633 
1 1 1 -8  3  15 o 617.225 4.6996 601.409 119.300 119.300 3975.66  81.990  3655.76  81.990  -1.19  2.11   0.15  0.25   25.91394       9.399172 
1 1 1 -8  3  16 o 634.646 5.1613 618.172 184.400 184.400 3766.00  92.489  4310.34  92.489  -5.84  -0.45  -0.74 -0.11  -42.88538      10.32259 
1 1 1 -8  3  17 o 315.894 2.7172 306.659 279.000 279.000 906.042  24.196  1095.03  24.196  1.08   -6.82  1.06  0.35   -29.91312      5.434381 
1 1 1 -8  3  18 o 662.423 5.3547 645.849 176.000 176.000 4320.65  100.316 4469.79  100.316 -0.86  0.06   -0.25 0.03   -11.25696      10.70944 
1 1 1 -8  3  19 f 394.202 3.3093 384.878 237.700 237.700 1519.34  36.891  1590.98  36.891  -0.90  -1.43  0.37  -0.77  -9.085907      6.618665 
1 1 1 -8  3  20 o 177.601 1.7494 169.375 44.900  44.900  301.473  8.7812  329.821  8.7812  0.97   0.97   -0.00 -0.49  -7.980835      3.498837 
1 1 1 -8  3  21 o 566.789 4.5101 552.452 105.500 105.500 3208.58  72.302  3226.91  72.302  -0.01  0.05   0.03  0.02   -1.616638      9.020176 
1 1 1 -8  3  22 o 151.144 1.9862 146.161 218.100 218.100 256.183  8.4472  202.446  8.4472  -5.58  -4.38  -0.66 -2.71  17.77681       3.972447 
1 1 1 -8  3  23 f 405.310 3.3592 393.805 53.000  53.000  1516.10  38.418  1778.30  38.418  5.95   7.90   0.49  -1.69  -32.34521      6.718451 
1 1 1 -8  3  24 o 170.395 1.9014 161.660 54.500  54.500  286.583  9.1630  294.362  9.1630  0.38   0.53   0.29  -0.85  -2.282639      3.802742 
1 1 1 -8  3  25 o 161.386 1.7782 155.093 64.800  64.800  251.458  8.1131  269.832  8.1131  0.59   1.26   0.41  -0.49  -5.692490      3.556387 
1 1 1 -8  3  26 f 109.251 1.8398 103.319 215.200 215.200 113.249  5.6792  125.753  5.6792  -1.82  -1.29  -0.55 -1.56  -5.722458      3.679512 
1 1 1 -8  3  27 o 189.461 2.0786 181.913 27.900  27.900  383.940  11.120  335.309  11.120  3.46   1.84   -0.62 -0.91  12.83398       4.157245 
1 1 1 -8  3  28 f 98.917  2.0095 91.432  245.700 245.700 79.079   5.5360  118.785  5.5360  -3.45  -7.63  1.33  -1.51  -20.07053      4.019067 
1 1 1 -8  3  29 o 182.896 2.0022 177.614 218.900 218.900 298.228  10.308  373.489  10.308  -4.88  -3.94  -0.23 -1.04  -20.57480      4.004377 
1 1 1 -8  3  30 o 59.485  3.1821 51.408  139.200 139.200 37.845   5.3451  33.168   5.3451  -0.45  0.39   -0.06 0.42   3.931244       6.364262 
1 1 1 -8  3  31 o 151.963 1.9445 146.913 83.400  83.400  241.388  8.3517  221.153  8.3517  0.04   0.31   0.03  -0.01  6.657867       3.888977 
1 1 1 -8  3  32 o 107.234 2.2694 101.253 46.300  46.300  107.809  6.8723  122.746  6.8723  0.51   0.53   0.01  -0.15  -6.964966      4.538779 
1 1 1 -8  3  33 f 129.126 2.2476 124.909 15.900  15.900  166.223  8.2085  167.750  8.2085  0.04   0.01   -0.07 -0.04  -0.5913544     4.495109 
1 1 1 -8  3  34 o 128.060 2.1477 124.020 129.500 129.500 162.978  7.7790  165.459  7.7790  -0.14  0.17   0.13  0.64   -0.9689407     4.295411 
1 1 1 -8  3  35 o 185.056 2.4544 180.269 25.400  25.400  328.580  12.838  357.883  12.838  0.99   0.47   -0.17 -0.21  -7.917236      4.908741 
1 1 1 -8  3  36 o 305.758 3.0635 298.044 275.600 275.600 962.738  26.487  912.866  26.487  0.11   -1.14  0.34  0.07   8.155396       6.127090 
1 1 1 -8  3  37 f 39.914  10.370 24.797  0.0000  0.0000  16.847   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  3  38 o 294.210 4.0554 286.812 24.700  24.700  853.116  33.741  889.911  33.741  0.50   0.23   -0.13 -0.16  -6.253235      8.110702 
1 1 1 -8  3  39 o 70.335  4.6857 63.420  7.4000  7.4000  65.668   9.0199  36.413   9.0199  0.20   0.03   -0.00 -0.00  20.79688       9.371457 
1 1 1 -8  3  40 o 138.143 3.0569 134.370 280.600 280.600 181.638  11.931  202.302  11.931  0.14   -0.75  0.19  0.07   -7.479431      6.113813 
1 1 1 -8  3  41 o 71.289  7.2300 64.557  0.0000  0.0000  51.733   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  3  42 o 135.165 5.7905 131.742 0.0000  0.0000  185.169  15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  3  43 o 75.719  10.053 73.097  0.0000  0.0000  59.941   15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  3  44 o 63.929  15.878 59.149  0.0000  0.0000  47.581   20.235  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  3  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  3  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  4  1  o 227.879 2.2666 219.543 236.100 236.100 469.557  14.556  572.164  14.556  -3.51  -5.22  0.50  -1.22  -22.51343      4.533236 
1 1 1 -8  4  2  o 129.654 1.4040 118.268 217.600 217.600 144.127  5.1065  193.998  5.1065  -4.77  -3.67  -0.34 -1.29  -19.23264      2.808074 
1 1 1 -8  4  3  o 99.044  1.0993 80.831  352.100 352.100 113.154  3.0543  84.138   3.0543  4.30   -0.59  -1.09 0.31   14.64821       2.198577 
1 1 1 -8  4  4  f 203.518 2.0900 193.362 89.500  89.500  427.274  12.026  401.694  12.026  0.01   0.94   0.36  -0.01  6.284470       4.179987 
1 1 1 -8  4  5  o 430.557 3.6353 419.502 30.500  30.500  1777.58  44.240  1936.36  44.240  1.09   0.64   -0.06 -0.10  -18.43863      7.270597 
1 1 1 -8  4  6  o 469.683 3.6458 458.580 199.400 199.400 2313.66  48.392  2105.78  48.392  -4.81  -1.70  -1.03 -0.83  22.13052       7.291503 
1 1 1 -8  4  7  o 251.758 1.9798 242.175 172.100 172.100 672.957  14.079  596.217  14.079  -4.58  0.63   -1.38 0.39   15.24091       3.959662 
1 1 1 -8  4  8  o 198.430 1.6883 191.032 67.100  67.100  360.937  9.4494  428.133  9.4494  4.00   9.44   3.71  -3.82  -16.93181      3.376504 
1 1 1 -8  4  9  o 294.929 2.3742 285.512 34.500  34.500  869.628  19.805  870.630  19.805  0.01   0.00   -0.01 -0.02  -0.1698914     4.748463 
1 1 1 -8  4  10 o 501.341 3.8464 487.122 298.300 298.300 2683.81  54.453  2352.56  54.453  4.30   -8.00  1.11  1.67   33.03665       7.692764 
1 1 1 -8  4  11 o 184.279 1.8414 175.128 182.400 182.400 326.767  9.5925  352.776  9.5925  -1.54  -0.06  -0.71 -0.06  -7.057114      3.682819 
1 1 1 -8  4  12 o 215.121 2.1035 204.680 220.400 220.400 413.911  12.742  514.561  12.742  -7.51  -6.40  -0.45 -2.83  -23.39383      4.207057 
1 1 1 -8  4  13 o 592.852 4.4940 577.998 245.200 245.200 3502.90  75.356  3533.68  75.356  -0.12  -0.25  0.23  -0.27  -2.596069      8.987970 
1 1 1 -8  4  14 o 363.224 2.7629 346.949 260.300 260.300 1176.83  28.253  1471.05  28.253  -3.36  -19.55 4.37  -1.55  -40.50104      5.525810 
1 1 1 -8  4  15 o 531.718 5.5030 518.150 295.500 295.500 2789.23  82.754  2874.90  82.754  0.18   -0.38  0.08  0.09   -8.055481      11.00596 
1 1 1 -8  4  16 o 544.162 4.2810 530.465 315.200 315.200 2861.82  65.859  3068.28  65.859  0.68   -0.67  -0.00 0.08   -18.96991      8.561923 
1 1 1 -8  4  17 o 542.680 4.4736 528.799 73.500  73.500  2778.88  68.579  3122.59  68.579  0.71   2.38   0.17  -0.11  -31.66772      8.947260 
1 1 1 -8  4  18 o 133.522 1.5559 127.587 247.500 247.500 207.266  5.8223  151.524  5.8223  -3.43  -8.30  2.09  -2.08  20.87363       3.111819 
1 1 1 -8  4  19 o 149.853 1.7278 131.417 80.600  80.600  205.166  7.3018  244.920  7.3018  0.52   3.15   0.91  -0.31  -13.26440      3.455620 
1 1 1 -8  4  20 o 312.115 2.7950 305.234 36.700  36.700  966.651  24.673  982.877  24.673  0.45   0.34   -0.29 -0.96  -2.599365      5.589973 
1 1 1 -8  4  21 o 177.454 1.8546 149.444 261.000 261.000 323.426  9.3062  306.675  9.3062  -0.09  -0.59  0.26  -0.08  4.719849       3.709245 
1 1 1 -8  4  22 o 118.135 1.7953 103.982 294.700 294.700 123.128  5.9655  157.108  5.9655  1.31   -2.85  0.52  0.61   -14.38163      3.590610 
1 1 1 -8  4  23 o 175.221 1.7245 169.536 159.000 159.000 296.128  8.5426  318.320  8.5426  -1.25  0.48   -0.35 0.31   -6.332489      3.449072 
1 1 1 -8  4  24 o 416.732 3.6571 406.713 230.600 230.600 1694.87  43.095  1784.69  43.095  -1.34  -1.63  0.16  -0.79  -10.77634      7.314126 
1 1 1 -8  4  25 o 94.312  1.5923 74.395  207.300 207.300 88.862   4.2474  89.101   4.2474  -0.04  -0.02  -0.59 -0.83  -0.1265030     3.184526 
1 1 1 -8  4  26 o 72.346  1.9117 65.313  10.600  10.600  62.089   3.8657  43.477   3.8657  3.36   0.63   -0.73 -0.28  12.86344       3.823387 
1 1 1 -8  4  27 o 304.505 2.6777 296.536 97.700  97.700  962.881  23.051  894.683  23.051  -0.46  3.41   1.34  0.37   11.19815       5.355450 
1 1 1 -8  4  28 o 125.082 1.9442 117.804 264.200 264.200 164.266  6.8723  149.090  6.8723  -0.02  -0.21  0.01  -0.00  6.066513       3.888410 
1 1 1 -8  4  29 o 227.105 2.5633 221.819 320.700 320.700 511.554  16.465  521.529  16.465  0.52   -0.43  -0.26 1.29   -2.195969      5.126601 
1 1 1 -8  4  30 o 197.842 2.1091 192.908 241.800 241.800 414.531  11.788  369.814  11.788  -0.64  -1.19  0.10  -0.15  11.30130       4.218246 
1 1 1 -8  4  31 o 93.210  2.3254 76.853  237.900 237.900 95.734   6.1087  78.697   6.1087  -1.23  -1.96  0.38  -0.79  9.139328       4.650901 
1 1 1 -8  4  32 o 272.728 2.6108 265.956 105.000 105.000 743.971  20.140  746.643  20.140  -0.02  0.07   0.28  0.16   -0.4899597     5.221627 
1 1 1 -8  4  33 o 178.174 2.9165 173.215 91.200  91.200  289.733  14.651  348.099  14.651  -0.08  4.07   1.04  0.04   -16.37906      5.833006 
1 1 1 -8  4  34 o 68.766  4.0086 54.184  84.500  84.500  43.906   7.7790  51.256   7.7790  0.02   0.17   0.02  -0.00  -5.343880      8.017182 
1 1 1 -8  4  35 o 121.726 2.6615 116.987 257.300 257.300 146.799  9.1630  150.235  9.1630  -0.01  -0.03  0.01  -0.00  -1.411415      5.323059 
1 1 1 -8  4  36 o 114.029 3.2004 109.482 323.900 323.900 109.527  10.213  153.242  10.213  1.29   -0.94  -0.04 0.14   -19.16847      6.400715 
1 1 1 -8  4  37 o 151.453 2.9750 147.489 77.600  77.600  234.707  12.742  225.592  12.742  0.11   0.50   0.49  -0.23  3.009293       5.950060 
1 1 1 -8  4  38 o 134.609 3.5748 129.915 106.900 106.900 189.942  13.601  174.622  13.601  -0.09  0.30   0.06  0.04   5.690353       7.149637 
1 1 1 -8  4  39 o 121.661 3.6810 118.173 35.000  35.000  158.730  12.647  139.688  12.647  0.72   0.50   -0.10 -0.28  7.825798       7.361908 
1 1 1 -8  4  40 o 39.949  12.854 32.519  0.0000  0.0000  16.513   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  4  41 f 185.940 5.1076 181.230 0.0000  0.0000  349.006  18.994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  4  42 o 207.338 5.5817 202.088 0.0000  0.0000  435.578  23.146  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  4  43 o 32.102  13.492 28.115  0.0000  0.0000  3.7225   14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  4  44 o 44.164  15.161 36.465  0.0000  0.0000  21.285   16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  4  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  4  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  4  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  4  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  5  1  o 374.896 3.4836 365.621 64.900  64.900  1416.31  36.938  1397.27  36.938  0.11   0.23   0.15  -0.18  2.539581       6.967240 
1 1 1 -8  5  2  f 666.639 5.8392 651.521 12.900  12.900  4437.77  110.099 4473.13  110.099 0.64   0.15   -2.53 -1.22  -2.652344      11.67837 
1 1 1 -8  5  3  o 348.277 3.4211 339.426 122.000 122.000 1184.66  33.693  1243.69  33.693  -0.20  0.32   0.02  0.04   -8.475250      6.842257 
1 1 1 -8  5  4  o 428.309 4.1601 417.736 50.900  50.900  1827.12  50.397  1846.25  50.397  0.14   0.18   0.06  -0.30  -2.234070      8.320209 
1 1 1 -8  5  5  o 189.887 1.7957 178.920 265.700 265.700 372.630  9.6403  348.863  9.6403  -0.09  -1.20  0.55  -0.08  6.258072       3.591323 
1 1 1 -8  5  6  o 255.256 2.1023 245.412 168.800 168.800 639.407  15.176  664.176  15.176  -1.85  0.37   -2.26 0.93   -4.851761      4.204676 
1 1 1 -8  5  7  o 244.686 2.0208 238.027 66.100  66.100  586.768  13.983  611.059  13.983  0.57   1.28   0.85  -0.94  -4.963806      4.041553 
1 1 1 -8  5  8  o 339.598 2.6469 330.709 192.500 192.500 1084.77  25.389  1224.74  25.389  -6.19  -1.37  -1.60 -0.75  -20.60889      5.293821 
1 1 1 -8  5  9  o 37.965  1.3497 3.5353  68.000  68.000  11.931   1.4317  17.133   1.4317  0.18   0.44   0.05  -0.04  -6.850960      2.699428 
1 1 1 -8  5  10 o 265.301 2.1787 253.225 68.100  68.100  751.750  16.322  657.829  16.322  2.53   6.31   1.75  -1.68  17.70087       4.357480 
1 1 1 -8  5  11 f 360.390 2.9687 351.669 248.000 248.000 1273.76  30.257  1325.25  30.257  -0.58  -1.44  0.70  -0.67  -7.144226      5.937491 
1 1 1 -8  5  12 o 332.191 2.7075 323.634 266.800 266.800 995.143  25.341  1218.35  25.341  -0.56  -9.84  1.63  -0.18  -33.59592      5.414959 
1 1 1 -8  5  13 o 76.727  1.2609 53.201  307.500 307.500 51.733   2.7203  66.480   2.7203  1.26   -1.64  0.18  0.68   -9.609871      2.521768 
1 1 1 -8  5  14 o 131.323 1.3496 109.756 239.300 239.300 178.202  5.0110  166.843  5.0110  -0.44  -0.75  0.30  -0.55  4.324554       2.699270 
1 1 1 -8  5  15 o 645.722 5.0894 629.182 24.700  24.700  3848.37  92.728  4516.08  92.728  8.34   3.84   -0.81 -0.95  -51.70239      10.17874 
1 1 1 -8  5  16 o 279.212 2.3583 263.370 256.700 256.700 812.598  18.612  747.741  18.612  -1.17  -4.96  3.30  -1.65  11.61426       4.716656 
1 1 1 -8  5  17 o 427.962 3.4894 416.917 45.700  45.700  1809.79  42.236  1856.04  42.236  0.44   0.45   0.01  -0.35  -5.402924      6.978898 
1 1 1 -8  5  18 o 535.277 4.7945 522.073 85.700  85.700  2865.07  72.588  2874.37  72.588  0.01   0.09   0.37  -0.06  -0.8692627     9.589005 
1 1 1 -8  5  19 o 411.229 3.7754 401.641 30.400  30.400  1728.04  43.906  1658.27  43.906  1.77   1.04   -0.79 -1.42  8.483429       7.550859 
1 1 1 -8  5  20 o 164.979 1.7493 151.099 272.900 272.900 265.823  8.1608  278.756  8.1608  0.03   -0.61  0.40  0.04   -3.919662      3.498512 
1 1 1 -8  5  21 o 180.640 1.9608 172.667 214.700 214.700 266.444  9.8789  392.483  9.8789  -11.49 -7.96  -0.99 -2.62  -34.88690      3.921602 
1 1 1 -8  5  22 o 279.664 2.6449 272.421 292.400 292.400 745.211  20.903  821.141  20.903  1.11   -2.71  0.48  0.47   -13.57504      5.289852 
1 1 1 -8  5  23 o 324.374 3.0223 316.151 12.200  12.200  1044.97  27.728  1061.72  27.728  0.08   0.02   -0.01 -0.01  -2.582092      6.044535 
1 1 1 -8  5  24 o 55.257  2.5746 35.266  80.500  80.500  33.693   4.0088  27.585   4.0088  0.09   0.51   0.12  -0.04  5.527554       5.149292 
1 1 1 -8  5  25 o 75.550  2.0173 71.348  209.200 209.200 76.549   4.1520  40.518   4.1520  -6.86  -3.83  -0.66 -1.07  23.84617       4.034609 
1 1 1 -8  5  26 o 142.890 1.6934 136.562 216.000 216.000 186.935  6.8245  222.394  6.8245  -2.29  -1.66  -0.17 -0.51  -12.40776      3.386760 
1 1 1 -8  5  27 o 152.100 2.1441 141.526 222.900 222.900 246.113  9.2107  217.479  9.2107  -1.27  -1.18  -0.03 -0.41  9.413040       4.288198 
1 1 1 -8  5  28 o 197.303 2.0183 191.062 316.800 316.800 385.754  11.263  393.533  11.263  0.04   -0.04  -0.00 0.01   -1.971344      4.036620 
1 1 1 -8  5  29 o 191.651 2.2098 186.593 268.300 268.300 369.146  11.979  366.330  11.979  -0.00  -0.12  0.36  -0.02  0.7345886      4.419640 
1 1 1 -8  5  30 o 125.725 1.9906 118.974 36.900  36.900  146.370  7.0632  170.566  7.0632  2.00   1.50   -0.23 -0.80  -9.622612      3.981221 
1 1 1 -8  5  31 o 54.191  3.5089 21.671  289.000 289.000 33.359   5.3451  25.819   5.3451  0.18   -0.52  0.10  0.08   6.957294       7.017827 
1 1 1 -8  5  32 o 92.353  2.2848 79.964  69.300  69.300  82.419   5.9655  88.480   5.9655  0.11   0.29   0.09  -0.08  -3.281395      4.569673 
1 1 1 -8  5  33 o 51.171  4.7640 43.991  241.600 241.600 23.957   6.8723  28.873   6.8723  -0.14  -0.25  0.06  -0.09  -4.803131      9.527959 
1 1 1 -8  5  34 o 281.949 2.7538 274.856 203.200 203.200 772.414  21.953  821.522  21.953  -1.27  -0.54  -0.28 -0.29  -8.708679      5.507628 
1 1 1 -8  5  35 o 150.699 2.4904 147.227 264.200 264.200 211.561  10.595  244.109  10.595  -0.23  -2.29  0.65  -0.13  -10.79897      4.980828 
1 1 1 -8  5  36 o 23.475  9.5756 12.624  0.0000  0.0000  2.1476   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  5  37 o 159.525 2.7195 155.502 282.300 282.300 246.495  12.265  264.153  12.265  0.08   -0.36  0.07  0.03   -5.534531      5.439058 
1 1 1 -8  5  38 o 162.041 2.7250 157.914 19.200  19.200  230.030  12.408  299.230  12.408  1.36   0.48   -0.06 -0.05  -21.35257      5.450055 
1 1 1 -8  5  39 o 137.234 3.0537 133.753 298.300 298.300 201.300  11.836  177.677  11.836  0.18   -0.34  0.02  0.03   8.606979       6.107358 
1 1 1 -8  5  40 o 189.445 3.9105 184.655 25.300  25.300  356.069  20.951  369.146  20.951  0.10   0.05   -0.02 -0.02  -3.451248      7.820945 
1 1 1 -8  5  41 o 112.109 7.8115 109.270 0.0000  0.0000  128.712  17.515  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  5  42 o 53.116  15.942 45.632  0.0000  0.0000  32.118   18.278  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  5  43 o 87.271  10.882 83.350  0.0000  0.0000  80.606   18.994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  5  44 o 81.345  9.2110 76.522  0.0000  0.0000  69.582   14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  5  45 o 59.019  16.531 52.500  0.0000  0.0000  42.808   20.283  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  5  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  5  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  6  1  o 704.918 6.2043 687.018 42.300  42.300  4950.08  123.701 5009.31  123.701 0.12   0.11   -0.01 -0.08  -4.200928      12.40865 
1 1 1 -8  6  2  o 453.308 4.4124 441.914 135.700 135.700 1942.56  56.505  2174.83  56.505  -2.11  2.06   -0.01 0.41   -25.61981      8.824729 
1 1 1 -8  6  3  o 303.286 3.0623 298.062 320.700 320.700 962.881  26.248  878.648  26.248  5.02   -4.11  -0.90 4.51   13.88672       6.124557 
1 1 1 -8  6  4  o 318.614 2.8811 311.192 202.100 202.100 1000.73  25.962  1030.55  25.962  -1.13  -0.46  -0.97 -0.94  -4.680847      5.762248 
1 1 1 -8  6  5  o 95.678  1.1659 86.626  170.100 170.100 73.113   3.1021  112.056  3.1021  -9.74  1.70   -2.86 1.03   -20.35094      2.331874 
1 1 1 -8  6  6  o 371.858 3.3118 361.516 282.600 282.600 1245.55  34.695  1528.74  34.695  1.74   -7.80  0.90  0.42   -38.07831      6.623504 
1 1 1 -8  6  7  o 161.341 1.5830 154.715 85.500  85.500  302.332  7.1586  221.488  7.1586  0.84   10.59  2.52  -0.40  25.05394       3.165920 
1 1 1 -8  6  8  o 289.756 2.5338 281.971 170.700 170.700 863.567  20.760  816.464  20.760  -1.85  0.30   -0.91 0.31   8.128143       5.067658 
1 1 1 -8  6  9  o 124.976 1.2151 117.515 283.900 283.900 155.676  4.2952  156.726  4.2952  0.04   -0.14  1.40  0.74   -0.4200516     2.430199 
1 1 1 -8  6  10 o 252.442 1.9319 242.374 59.700  59.700  625.472  13.792  649.429  13.792  0.69   1.18   0.63  -1.13  -4.745163      3.863812 
1 1 1 -8  6  11 o 105.485 1.2178 88.552  50.200  50.200  103.752  3.6270  119.072  3.6270  0.79   0.94   0.08  -0.42  -7.261406      2.435660 
1 1 1 -8  6  12 o 328.277 2.9921 316.101 238.200 238.200 1104.62  27.775  1052.08  27.775  -0.50  -0.80  0.14  -0.28  8.003052       5.984146 
1 1 1 -8  6  13 f 376.502 3.0801 365.679 231.500 231.500 1466.66  32.786  1370.73  32.786  -1.81  -2.28  0.27  -1.17  12.73901       6.160248 
1 1 1 -8  6  14 o 357.267 3.1595 348.184 289.200 289.200 1197.87  31.880  1358.85  31.880  0.34   -0.97  0.04  0.03   -22.52844      6.319075 
1 1 1 -8  6  15 o 240.325 2.0733 228.183 47.700  47.700  547.538  14.079  608.673  14.079  0.85   0.93   0.02  -0.17  -12.71913      4.146695 
1 1 1 -8  6  16 o 324.922 2.6901 316.303 10.900  10.900  1069.78  24.721  1042.77  24.721  0.69   0.13   -0.56 -0.22  4.156677       5.380217 
1 1 1 -8  6  17 o 343.724 2.8526 334.063 215.800 215.800 1156.50  27.728  1208.09  27.728  -0.99  -0.71  -0.18 -0.55  -7.504547      5.705151 
1 1 1 -8  6  18 o 213.074 1.9750 205.883 3.1000  3.1000  484.590  11.883  424.697  11.883  3.45   0.19   -1.05 -0.11  14.05469       3.950033 
1 1 1 -8  6  19 o 158.148 1.5830 152.135 235.600 235.600 230.221  7.0632  270.930  7.0632  -1.44  -2.10  0.23  -0.59  -12.87047      3.165925 
1 1 1 -8  6  20 o 534.725 4.3136 521.303 278.600 278.600 2839.44  65.239  2889.55  65.239  0.06   -0.42  0.20  0.06   -4.685608      8.627268 
1 1 1 -8  6  21 o 244.424 2.2576 237.807 199.000 199.000 608.625  15.606  587.006  15.606  -0.69  -0.24  -0.27 -0.21  4.422455       4.515221 
1 1 1 -8  6  22 o 179.132 1.8855 170.716 139.600 139.600 336.598  9.5448  305.816  9.5448  -2.26  1.93   -0.21 1.31   8.591995       3.770975 
1 1 1 -8  6  23 o 115.402 1.5648 103.928 70.400  70.400  129.857  5.1065  136.634  5.1065  0.43   1.22   1.49  -1.21  -2.936172      3.129672 
1 1 1 -8  6  24 o 24.950  5.1404 2.3162  234.700 234.700 9.0199   4.0565  3.3407   4.0565  -0.15  -0.21  0.01  -0.03  8.877716       10.28081 
1 1 1 -8  6  25 o 276.958 2.6627 269.717 109.800 109.800 753.086  20.855  783.104  20.855  -0.29  0.82   0.29  0.24   -5.419342      5.325404 
1 1 1 -8  6  26 o 82.378  2.2157 75.546  101.900 101.900 63.521   5.1542  72.493   5.1542  -0.25  1.21   0.58  0.26   -5.445724      4.431477 
1 1 1 -8  6  27 o 83.642  2.4229 77.528  271.000 271.000 55.694   5.6314  86.047   5.6314  0.07   -3.98  0.64  0.02   -18.14429      4.845727 
1 1 1 -8  6  28 o 98.647  2.2066 92.381  66.800  66.800  96.355   6.1564  98.502   6.1564  0.06   0.14   0.18  -0.19  -1.088516      4.413137 
1 1 1 -8  6  29 o 128.803 1.9259 124.837 283.100 283.100 163.121  7.0154  169.039  7.0154  0.16   -0.70  1.04  0.51   -2.297218      3.851820 
1 1 1 -8  6  30 o 249.104 2.4046 242.791 295.800 295.800 625.567  16.942  617.502  16.942  0.02   -0.05  0.01  0.01   1.618866       4.809242 
1 1 1 -8  6  31 o 204.133 2.1495 198.984 167.600 167.600 408.232  12.408  426.415  12.408  -0.38  0.08   -0.09 0.04   -4.453690      4.298937 
1 1 1 -8  6  32 o 195.663 2.2554 190.544 187.100 187.100 355.353  12.456  412.527  12.456  -2.32  -0.29  -0.33 -0.08  -14.61020      4.510895 
1 1 1 -8  6  33 o 91.207  3.0857 84.981  133.500 133.500 61.850   7.7313  108.190  7.7313  -2.35  2.47   0.02  0.32   -25.40383      6.171446 
1 1 1 -8  6  34 o 167.366 2.4929 163.165 238.300 238.300 265.537  11.788  296.223  11.788  -0.42  -0.68  0.05  -0.10  -9.167526      4.985880 
1 1 1 -8  6  35 o 69.364  4.4139 63.666  327.100 327.100 41.663   8.5903  55.742   8.5903  0.20   -0.13  -0.01 0.01   -10.14841      8.827818 
1 1 1 -8  6  36 o 100.827 3.2669 94.910  154.500 154.500 107.713  9.3062  96.594   9.3062  -0.47  0.23   -0.12 0.15   5.514252       6.533826 
1 1 1 -8  6  37 o 160.341 2.8367 156.292 144.200 144.200 277.659  12.838  239.098  12.838  -0.76  0.55   -0.04 0.11   12.02473       5.673455 
1 1 1 -8  6  38 o 52.226  10.695 46.567  0.0000  0.0000  29.064   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  6  39 o 180.396 3.4140 175.795 112.400 112.400 325.192  17.419  330.346  17.419  -0.04  0.09   0.07  0.07   -1.428558      6.828064 
1 1 1 -8  6  40 o 101.360 6.4740 98.773  0.0000  0.0000  104.325  13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  6  41 o 53.064  12.734 44.833  0.0000  0.0000  31.212   13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  6  42 o 39.096  14.802 34.486  0.0000  0.0000  13.888   15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  6  43 f 33.885  14.616 29.454  0.0000  0.0000  2.3385   18.040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  6  44 o 166.294 7.6051 162.083 0.0000  0.0000  286.583  25.294  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  6  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  6  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  6  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  7  1  o 358.290 3.7304 353.251 346.100 346.100 1311.31  37.797  1258.15  37.797  3.01   -0.74  -3.97 2.09   7.419189       7.460755 
1 1 1 -8  7  2  o 506.839 4.9865 494.020 278.800 278.800 2471.63  71.443  2674.36  71.443  0.11   -0.70  0.04  0.01   -19.99963      9.973057 
1 1 1 -8  7  3  o 261.487 2.5491 254.938 190.900 190.900 627.906  18.803  742.443  18.803  -7.37  -1.41  -1.98 -0.79  -21.90120      5.098131 
1 1 1 -8  7  4  o 997.556 10.378 972.260 260.700 260.700 9825.00  292.787 10186.51 292.787 -0.10  -0.64  0.14  -0.05  -18.11987      20.75648 
1 1 1 -8  7  5  o 384.918 5.8306 374.699 325.000 325.000 1414.97  63.425  1555.04  63.425  1.59   -1.11  -0.18 0.49   -18.19482      11.66121 
1 1 1 -8  7  6  o 191.353 1.8279 173.481 231.300 231.300 344.043  9.8789  389.094  9.8789  -0.53  -0.65  0.02  -0.07  -11.77185      3.655734 
1 1 1 -8  7  7  o 702.062 6.0254 684.189 191.500 191.500 4987.31  119.644 4889.67  119.644 -1.37  -0.28  -1.78 -0.75  6.954041       12.05085 
1 1 1 -8  7  8  o 170.846 1.6518 158.479 84.700  84.700  273.888  7.9699  310.541  7.9699  0.30   3.20   1.44  -0.27  -10.72664      3.303513 
1 1 1 -8  7  9  o 270.230 2.3431 264.448 37.100  37.100  699.540  17.897  762.058  17.897  2.85   2.16   -0.50 -1.76  -11.56766      4.686174 
1 1 1 -8  7  10 o 65.146  1.0739 45.701  274.200 274.200 50.110   1.9567  35.411   1.9567  0.17   -2.37  0.64  0.10   11.28161       2.147877 
1 1 1 -8  7  11 o 304.423 2.8214 291.114 31.800  31.800  939.782  24.292  914.584  24.292  0.56   0.35   -0.24 -0.48  4.138672       5.642778 
1 1 1 -8  7  12 o 144.433 1.5603 129.595 44.500  44.500  231.319  6.3473  187.126  6.3473  1.92   1.89   -0.01 -0.50  15.29858       3.120577 
1 1 1 -8  7  13 o 166.372 1.5904 149.590 50.600  50.600  310.493  7.4450  245.111  7.4450  4.49   5.46   0.40  -2.04  19.64932       3.180825 
1 1 1 -8  7  14 o 201.851 1.8904 189.634 210.200 210.200 390.765  10.786  424.649  10.786  -0.91  -0.53  -0.13 -0.23  -8.393356      3.780788 
1 1 1 -8  7  15 o 190.742 1.7271 181.432 257.300 257.300 343.232  9.3062  385.181  9.3062  -0.14  -0.61  0.05  -0.02  -10.99637      3.454229 
1 1 1 -8  7  16 o 317.055 2.9590 308.192 88.300  88.300  994.952  26.535  1017.00  26.535  0.01   0.32   0.19  -0.01  -3.477051      5.918093 
1 1 1 -8  7  17 o 654.583 5.1666 638.037 118.000 118.000 4201.48  95.639  4388.99  95.639  -0.23  0.43   0.03  0.04   -14.32263      10.33317 
1 1 1 -8  7  18 o 179.699 1.7757 164.713 21.100  21.100  310.207  9.0199  336.073  9.0199  0.92   0.35   -0.23 -0.21  -7.197159      3.551397 
1 1 1 -8  7  19 o 169.263 1.7492 160.962 356.500 356.500 311.400  8.3517  262.816  8.3517  4.69   -0.28  -1.13 0.14   14.35133       3.498394 
1 1 1 -8  7  20 o 364.909 3.3441 355.104 165.900 165.900 1371.16  34.505  1295.85  34.505  -1.99  0.50   -0.65 0.35   10.31885       6.688168 
1 1 1 -8  7  21 o 582.124 4.7048 567.387 149.500 149.500 3341.26  77.456  3456.70  77.456  -0.63  0.37   -0.08 0.14   -9.915771      9.409636 
1 1 1 -8  7  22 o 254.194 2.6229 247.452 182.300 182.300 667.087  18.851  626.856  18.851  -1.43  -0.06  -0.47 -0.04  7.913528       5.245799 
1 1 1 -8  7  23 o 86.588  1.8709 74.210  219.000 219.000 76.215   4.5815  73.829   4.5815  -0.33  -0.27  -0.22 -1.02  1.377907       3.741754 
1 1 1 -8  7  24 o 185.458 1.9296 180.371 192.900 192.900 332.732  10.118  355.831  10.118  -0.82  -0.19  -0.18 -0.09  -6.227402      3.859186 
1 1 1 -8  7  25 o 194.318 2.0335 182.672 175.400 175.400 395.728  11.167  360.555  11.167  -2.84  0.23   -1.14 0.18   9.050293       4.067041 
1 1 1 -8  7  26 o 75.789  2.1722 70.544  27.500  27.500  76.979   4.4861  40.852   4.4861  8.46   4.40   -1.12 -1.60  23.83404       4.344310 
1 1 1 -8  7  27 o 76.924  2.2814 71.540  292.000 292.000 58.462   4.9633  60.037   4.9633  0.05   -0.13  0.18  0.17   -1.023674      4.562726 
1 1 1 -8  7  28 o 152.396 1.9892 148.123 15.200  15.200  256.087  8.5426  210.034  8.5426  3.17   0.86   -0.50 -0.29  15.10989       3.978360 
1 1 1 -8  7  29 o 159.373 2.0964 146.750 334.000 334.000 257.806  9.4494  250.838  9.4494  0.31   -0.15  -0.19 0.25   2.185974       4.192785 
1 1 1 -8  7  30 o 67.714  3.5885 49.743  73.400  73.400  45.386   6.8723  46.674   6.8723  0.03   0.10   0.22  -0.14  -0.9514694     7.176929 
1 1 1 -8  7  31 o 108.401 2.1809 104.296 310.600 310.600 123.224  6.6814  112.247  6.6814  0.61   -0.72  0.07  0.45   5.062920       4.361858 
1 1 1 -8  7  32 o 123.135 2.0832 118.530 217.100 217.100 155.294  7.2541  148.374  7.2541  -0.31  -0.23  -0.07 -0.23  2.809929       4.166495 
1 1 1 -8  7  33 o 213.550 2.4263 208.095 102.900 102.900 468.937  14.651  445.027  14.651  -0.10  0.45   0.09  0.04   5.598175       4.852596 
1 1 1 -8  7  34 o 137.302 2.5207 133.418 117.300 117.300 196.480  9.7834  181.542  9.7834  -0.27  0.53   0.12  0.16   5.439697       5.041454 
1 1 1 -8  7  35 o 150.597 2.5551 146.019 122.700 122.700 232.989  10.881  221.774  10.881  -0.33  0.51   0.19  0.41   3.723572       5.110239 
1 1 1 -8  7  36 o 29.215  10.851 24.341  0.0000  0.0000  6.8723   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  7  37 o 73.852  6.6560 69.648  0.0000  0.0000  55.169   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  7  38 o 87.454  4.0992 79.793  243.000 243.000 91.296   10.022  64.332   10.022  -0.46  -0.90  0.07  -0.09  15.41620       8.198430 
1 1 1 -8  7  39 o 64.422  9.0379 57.941  0.0000  0.0000  42.713   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  7  40 o 35.845  14.086 31.358  0.0000  0.0000  9.5448   14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  7  41 o 82.508  10.787 80.419  0.0000  0.0000  71.777   17.801  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  7  42 o 43.904  15.432 14.468  0.0000  0.0000  20.426   16.847  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  7  43 o 110.726 7.9521 107.922 0.0000  0.0000  127.376  17.610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  7  44 o 54.857  15.042 49.525  0.0000  0.0000  35.984   16.990  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  7  45 o 127.302 8.0039 124.078 0.0000  0.0000  169.850  20.378  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  7  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  8  1  o 266.088 3.4373 254.433 70.800  70.800  720.538  25.866  696.533  25.866  0.05   0.15   0.03  -0.02  4.510773       6.874544 
1 1 1 -8  8  2  o 424.125 4.0182 413.382 345.700 345.700 1786.84  48.201  1814.04  48.201  0.02   -0.00  -0.00 0.00   -3.206940      8.036366 
1 1 1 -8  8  3  o 322.158 3.1235 311.892 84.500  84.500  934.151  28.348  1148.19  28.348  0.93   9.72   1.98  -0.38  -33.22006      6.247012 
1 1 1 -8  8  4  o 285.942 2.7801 275.489 324.400 324.400 795.608  22.478  840.660  22.478  0.87   -0.62  -0.13 0.37   -7.877777      5.560184 
1 1 1 -8  8  5  o 180.720 2.8276 173.086 245.700 245.700 412.288  14.126  251.124  14.126  -5.95  -13.19 1.51  -1.70  44.58952       5.655211 
1 1 1 -8  8  6  o 348.365 3.1736 338.015 335.600 335.600 1176.97  31.259  1252.14  31.259  1.91   -0.87  -0.59 0.68   -10.78830      6.347249 
1 1 1 -8  8  7  o 151.500 1.6936 140.971 173.400 173.400 237.380  7.2541  221.869  7.2541  -0.48  0.06   -0.14 0.03   5.118927       3.387189 
1 1 1 -8  8  8  o 438.870 4.2253 427.750 133.000 133.000 1938.89  52.449  1917.03  52.449  -0.04  0.04   0.00  0.02   2.490234       8.450649 
1 1 1 -8  8  9  o 242.410 3.4665 233.458 227.200 227.200 581.136  23.767  594.928  23.767  -0.40  -0.44  0.09  -1.12  -2.844818      6.933054 
1 1 1 -8  8  10 o 447.422 5.9270 435.712 2.6000  2.6000  2073.66  74.975  1939.32  74.975  1.13   0.05   -0.28 -0.03  15.01303       11.85401 
1 1 1 -8  8  11 o 216.607 1.7845 206.023 205.500 205.500 455.145  10.929  483.636  10.929  -1.52  -0.73  -0.70 -0.86  -6.576706      3.568903 
1 1 1 -8  8  12 o 564.872 4.5138 550.599 213.400 213.400 3150.08  72.111  3240.75  72.111  -0.33  -0.22  -0.03 -0.08  -8.026184      9.027557 
1 1 1 -8  8  13 o 444.289 4.3381 432.912 234.200 234.200 2027.03  54.501  1927.00  54.501  -0.40  -0.56  0.04  -0.11  11.25726       8.676165 
1 1 1 -8  8  14 f 298.955 2.5474 291.331 17.700  17.700  854.070  21.524  935.297  21.524  0.95   0.30   -0.09 -0.06  -13.58508      5.094825 
1 1 1 -8  8  15 o 266.573 2.2356 259.818 41.300  41.300  683.838  16.847  738.530  16.847  1.18   1.04   -0.06 -0.43  -10.25830      4.471181 
1 1 1 -8  8  16 o 115.484 1.8353 100.104 107.600 107.600 118.594  5.9655  149.090  5.9655  -0.81  2.54   0.57  0.40   -13.20340      3.670625 
1 1 1 -8  8  17 o 194.154 1.8254 184.568 237.800 237.800 368.334  10.022  385.945  10.022  -0.24  -0.38  0.05  -0.10  -4.535110      3.650775 
1 1 1 -8  8  18 o 94.763  1.6629 89.028  128.900 128.900 80.558   4.4383  99.600   4.4383  -2.05  2.54   0.23  1.06   -10.04716      3.325829 
1 1 1 -8  8  19 o 86.891  1.4136 78.014  289.300 289.300 63.139   3.4361  89.005   3.4361  1.49   -4.27  0.69  0.55   -14.88449      2.827270 
1 1 1 -8  8  20 o 177.893 1.9194 164.051 136.600 136.600 338.841  9.6403  295.173  9.6403  -1.99  1.88   -0.03 0.56   12.27354       3.838756 
1 1 1 -8  8  21 f 247.903 2.2195 242.826 349.600 349.600 598.412  15.558  631.867  15.558  2.12   -0.39  -1.18 0.45   -6.747513      4.438941 
1 1 1 -8  8  22 o 144.909 1.6958 140.135 125.500 125.500 233.419  6.9200  187.985  6.9200  -4.09  5.74   0.69  1.99   15.67651       3.391585 
1 1 1 -8  8  23 o 244.313 2.2590 237.848 72.000  72.000  580.993  15.606  614.257  15.606  0.40   1.24   0.38  -0.27  -6.807602      4.518033 
1 1 1 -8  8  24 o 234.512 2.2539 228.690 212.200 212.200 524.869  14.938  576.889  14.938  -1.56  -0.98  -0.15 -0.31  -11.09097      4.507822 
1 1 1 -8  8  25 o 157.292 1.9456 153.422 335.700 335.700 266.109  8.6381  229.791  8.6381  3.93   -1.77  -1.12 1.27   11.54478       3.891106 
1 1 1 -8  8  26 o 188.121 1.9734 184.108 323.600 323.600 359.028  10.499  349.483  10.499  0.66   -0.49  -0.38 1.22   2.536880       3.946726 
1 1 1 -8  8  27 o 148.881 1.8710 143.922 17.900  17.900  230.173  7.8745  213.708  7.8745  1.43   0.46   -0.71 -0.51  5.529526       3.741902 
1 1 1 -8  8  28 o 230.233 2.5190 224.167 75.300  75.300  492.226  16.369  571.305  16.369  0.81   3.08   0.44  -0.25  -17.17365      5.037970 
1 1 1 -8  8  29 o 109.143 2.3049 104.731 112.900 112.900 124.226  7.1109  114.490  7.1109  -0.25  0.60   0.21  0.21   4.460091       4.609851 
1 1 1 -8  8  30 o 236.689 2.5613 230.349 4.5000  4.5000  535.607  17.133  587.579  17.133  2.15   0.17   -0.57 -0.09  -10.97884      5.122580 
1 1 1 -8  8  31 o 239.146 2.7695 233.131 164.600 164.600 608.196  18.708  539.234  18.708  -1.51  0.42   -0.16 0.10   14.41826       5.539086 
1 1 1 -8  8  32 o 141.628 2.4222 137.950 128.300 128.300 228.169  9.6403  175.481  9.6403  -2.01  2.54   0.10  0.42   18.60062       4.844351 
1 1 1 -8  8  33 o 168.584 2.6729 164.353 11.700  11.700  278.136  12.742  291.785  12.742  0.25   0.05   -0.06 -0.03  -4.048172      5.345793 
1 1 1 -8  8  34 o 43.606  9.6677 24.401  0.0000  0.0000  20.092   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  8  35 o 81.995  3.9518 73.885  1.8000  1.8000  66.146   9.1630  69.248   9.1630  0.06   0.00   -0.02 -0.00  -1.891624      7.903570 
1 1 1 -8  8  36 o 62.950  6.3682 53.815  0.0000  0.0000  40.041   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  8  37 o 130.471 3.0780 127.187 316.300 316.300 172.189  11.358  170.136  11.358  0.03   -0.02  -0.00 0.04   0.7864380      6.155912 
1 1 1 -8  8  38 o 48.384  8.7008 41.583  0.0000  0.0000  24.721   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  8  39 o 55.092  10.512 51.534  0.0000  0.0000  32.643   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  8  40 o 80.244  9.3077 77.606  0.0000  0.0000  66.909   14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  8  41 o 33.072  13.913 28.562  0.0000  0.0000  4.0565   15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  8  42 o 79.467  9.1585 76.121  0.0000  0.0000  66.384   14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  8  43 o 43.656  16.342 39.892  0.0000  0.0000  20.378   19.233  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  8  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  8  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  8  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  9  1  o 485.213 4.6996 472.266 279.400 279.400 2485.18  64.428  2232.58  64.428  0.93   -5.59  1.60  0.55   26.03012       9.399232 
1 1 1 -8  9  2  o 964.322 15.052 939.904 0.0000  0.0000  9357.69  290.306 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  9  3  f 403.281 3.8124 393.015 111.900 111.900 1588.93  43.477  1666.91  43.477  -0.16  0.39   0.04  0.04   -9.668335      7.624772 
1 1 1 -8  9  4  o 186.096 1.9529 165.456 274.000 274.000 322.710  10.261  370.912  10.261  0.20   -2.87  0.85  0.12   -12.95068      3.905832 
1 1 1 -8  9  5  o 424.759 3.9079 412.609 112.200 112.200 1932.59  46.865  1683.37  46.865  -2.38  5.83   0.95  0.93   29.33606       7.815708 
1 1 1 -8  9  6  o 178.973 1.9139 170.900 219.900 219.900 316.649  9.6880  324.142  9.6880  -0.45  -0.38  -0.24 -1.35  -2.093262      3.827843 
1 1 1 -8  9  7  o 384.668 3.7692 374.040 309.900 309.900 1436.69  40.995  1526.12  40.995  1.15   -1.38  0.12  0.66   -11.62494      7.538376 
1 1 1 -8  9  8  o 533.591 6.0778 520.477 310.400 310.400 2878.72  91.726  2830.18  91.726  0.26   -0.31  0.06  0.39   4.548035       12.15568 
1 1 1 -8  9  9  o 409.886 3.9235 399.574 303.500 303.500 1712.77  45.481  1651.40  45.481  0.18   -0.27  0.02  0.05   7.486603       7.847049 
1 1 1 -8  9  10 o 293.243 2.9499 285.736 267.800 267.800 912.198  24.435  810.307  24.435  -0.14  -3.61  0.96  -0.07  17.37308       5.899782 
1 1 1 -8  9  11 o 284.177 2.5297 276.060 356.900 356.900 822.620  20.330  793.508  20.330  0.91   -0.05  -0.63 0.07   5.122101       5.059369 
1 1 1 -8  9  12 o 539.406 5.1306 525.737 210.300 210.300 2965.62  78.267  2867.31  78.267  -0.30  -0.17  -0.03 -0.05  9.112976       10.26117 
1 1 1 -8  9  13 o 362.170 2.9725 352.833 19.100  19.100  1328.40  30.448  1297.09  30.448  0.36   0.13   -0.14 -0.11  4.322144       5.945034 
1 1 1 -8  9  14 o 167.489 1.6131 160.884 305.700 305.700 268.209  7.6359  293.264  7.6359  0.46   -0.64  0.04  0.11   -7.479645      3.226125 
1 1 1 -8  9  15 o 106.798 1.2989 88.953  211.800 211.800 123.748  3.9134  104.802  3.9134  -1.71  -1.06  -0.21 -0.42  8.870239       2.597752 
1 1 1 -8  9  16 o 203.519 1.8242 194.560 129.500 129.500 422.072  10.499  406.705  10.499  -0.42  0.51   0.06  0.32   3.775375       3.648357 
1 1 1 -8  9  17 o 194.506 1.7623 188.524 195.900 195.900 395.585  9.6880  361.749  9.6880  -2.00  -0.57  -0.52 -0.32  8.698044       3.524619 
1 1 1 -8  9  18 o 92.372  1.4155 84.680  311.900 311.900 74.593   3.6748  96.832   3.6748  4.04   -4.51  0.26  2.39   -12.03802      2.831018 
1 1 1 -8  9  19 o 248.913 2.2516 242.588 255.900 255.900 597.649  15.844  642.891  15.844  -0.13  -0.50  0.04  -0.02  -9.087967      4.503284 
1 1 1 -8  9  20 o 194.206 2.0169 189.197 138.200 138.200 392.721  11.072  362.417  11.072  -1.86  1.67   -0.13 1.18   7.802231       4.033762 
1 1 1 -8  9  21 o 126.065 1.7435 121.632 329.900 329.900 170.900  6.2041  147.563  6.2041  2.16   -1.25  -0.38 0.67   9.255974       3.486984 
1 1 1 -8  9  22 o 173.989 1.7981 168.552 131.000 131.000 280.140  8.8290  326.624  8.8290  -2.34  2.69   0.11  0.76   -13.35811      3.596111 
1 1 1 -8  9  23 o 82.120  1.9402 71.966  123.300 123.300 60.276   4.4861  75.118   4.4861  -1.52  2.32   0.42  0.97   -9.036888      3.880387 
1 1 1 -8  9  24 o 477.926 4.0899 465.411 332.600 332.600 2427.87  55.217  2162.38  55.217  6.43   -3.34  -0.98 1.39   27.77515       8.179852 
1 1 1 -8  9  25 o 156.373 1.8353 150.252 318.700 318.700 235.852  8.1131  253.797  8.1131  0.44   -0.38  -0.02 0.12   -5.737640      3.670532 
1 1 1 -8  9  26 o 95.996  2.0471 89.476  186.400 186.400 71.586   5.4405  115.540  5.4405  -6.13  -0.69  -0.89 -0.20  -22.89360      4.094111 
1 1 1 -8  9  27 o 57.522  3.1551 50.426  130.900 130.900 48.058   4.8201  21.046   4.8201  -4.19  4.84   0.19  1.35   23.47955       6.310280 
1 1 1 -8  9  28 o 206.301 2.3831 200.867 158.300 158.300 451.708  13.888  401.646  13.888  -2.42  0.96   -0.47 0.44   12.13336       4.766252 
1 1 1 -8  9  29 o 115.969 2.4318 111.750 154.500 154.500 141.168  7.9699  128.426  7.9699  -1.10  0.53   -0.44 0.55   5.493858       4.863661 
1 1 1 -8  9  30 o 71.855  3.4165 67.573  9.4000  9.4000  41.329   6.8245  63.473   6.8245  3.71   0.61   -1.13 -0.38  -15.40880      6.832912 
1 1 1 -8  9  31 f 104.255 2.6638 95.076  268.300 268.300 119.835  7.8267  98.550   7.8267  -0.03  -0.87  0.11  -0.01  10.20816       5.327627 
1 1 1 -8  9  32 o 116.425 2.6989 111.515 21.300  21.300  128.330  8.8767  143.697  8.8767  0.34   0.13   -0.04 -0.04  -6.599594      5.397746 
1 1 1 -8  9  33 o 115.326 2.8384 110.451 345.500 345.500 134.391  9.2585  132.434  9.2585  0.11   -0.03  -0.27 0.15   0.8483276      5.676836 
1 1 1 -8  9  34 o 24.169  10.289 10.223  0.0000  0.0000  0.2386   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  9  35 o 146.736 2.9395 142.871 355.000 355.000 245.350  12.122  189.035  12.122  2.57   -0.23  -0.34 0.06   19.18903       5.879048 
1 1 1 -8  9  36 o 174.290 3.2105 169.990 176.300 176.300 284.292  15.797  327.673  15.797  -1.44  0.09   -0.27 0.04   -12.44510      6.421085 
1 1 1 -8  9  37 o 107.291 3.7287 104.500 134.100 134.100 112.390  11.311  120.169  11.311  -0.19  0.20   0.00  0.14   -3.625183      7.457469 
1 1 1 -8  9  38 o 61.389  12.853 56.836  0.0000  0.0000  41.520   15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  9  39 o 30.099  13.002 21.438  0.0000  0.0000  0.3818   14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  9  40 o 73.376  14.433 70.216  0.0000  0.0000  60.848   20.426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  9  41 o 39.819  12.713 34.739  0.0000  0.0000  17.467   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  9  42 o 56.767  13.468 53.757  0.0000  0.0000  37.368   15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  9  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  9  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  9  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  10 1  o 442.542 4.9554 431.417 301.900 301.900 1889.49  61.994  2036.05  61.994  0.73   -1.17  0.12  0.24   -16.55890      9.910716 
1 1 1 -8  10 2  o 123.636 1.6018 116.372 78.600  78.600  190.562  5.4883  119.358  5.4883  1.61   8.01   1.20  -0.50  28.79598       3.203548 
1 1 1 -8  10 3  o 180.475 1.9167 161.393 20.100  20.100  322.472  9.7834  329.153  9.7834  0.06   0.02   -0.01 -0.01  -1.851059      3.833343 
1 1 1 -8  10 4  o 389.222 3.8892 380.013 67.800  67.800  1548.50  42.808  1485.36  42.808  0.63   1.55   0.88  -0.86  8.110931       7.778365 
1 1 1 -8  10 5  f 204.357 2.1643 196.708 60.500  60.500  402.505  12.504  433.335  12.504  0.85   1.51   0.50  -0.82  -7.543121      4.328695 
1 1 1 -8  10 6  o 528.138 5.2044 514.769 151.100 151.100 2780.07  77.743  2811.43  77.743  -0.05  0.03   -0.01 0.01   -2.968384      10.40881 
1 1 1 -8  10 7  o 417.827 4.0551 406.820 247.200 247.200 1846.25  47.867  1652.97  47.867  -1.07  -2.54  0.30  -0.30  23.12952       8.110107 
1 1 1 -8  10 8  o 241.645 2.5465 228.053 295.000 295.000 626.760  17.372  543.243  17.372  1.76   -3.77  0.75  0.89   17.28091       5.093056 
1 1 1 -8  10 9  o 110.158 1.8488 96.811  185.200 185.200 98.932   5.6792  146.131  5.6792  -3.49  -0.31  -0.45 -0.08  -21.42335      3.697620 
1 1 1 -8  10 10 o 492.112 4.6086 479.583 337.200 337.200 2466.28  64.141  2387.30  64.141  0.67   -0.28  -0.20 0.21   8.024933       9.217237 
1 1 1 -8  10 11 o 462.403 4.3442 450.384 226.600 226.600 2069.89  56.792  2216.11  56.792  -1.35  -1.43  0.02  -0.41  -15.81158      8.688384 
1 1 1 -8  10 12 o 391.958 3.6814 381.330 121.200 121.200 1576.09  40.804  1501.54  40.804  -0.96  1.59   0.37  0.71   9.509308       7.362836 
1 1 1 -8  10 13 o 260.301 2.5832 249.683 335.400 335.400 638.787  18.994  718.534  18.994  3.41   -1.56  -0.56 0.65   -15.31822      5.166469 
1 1 1 -8  10 14 o 248.125 2.2805 242.519 336.800 336.800 583.809  15.988  649.191  15.988  6.34   -2.71  -2.41 2.52   -13.17523      4.560958 
1 1 1 -8  10 15 o 268.035 2.3734 262.020 355.300 355.300 710.946  17.992  727.124  17.992  0.81   -0.07  -0.94 0.16   -3.017975      4.746719 
1 1 1 -8  10 16 o 198.103 2.0275 193.069 50.300  50.300  383.558  11.358  401.932  11.358  0.79   0.96   0.15  -0.82  -4.637421      4.055065 
1 1 1 -8  10 17 o 88.552  1.5065 80.891  17.500  17.500  82.038   3.7702  74.927   3.7702  0.74   0.23   -0.30 -0.21  4.015114       3.012924 
1 1 1 -8  10 18 o 141.682 1.5796 133.624 127.900 127.900 178.727  6.2996  224.208  6.2996  -5.73  7.36   0.83  3.28   -16.05042      3.159175 
1 1 1 -8  10 19 o 177.753 1.8447 172.219 185.900 185.900 274.747  9.2107  360.508  9.2107  -8.10  -0.84  -1.22 -0.26  -24.12349      3.689487 
1 1 1 -8  10 20 o 128.019 1.7028 122.677 156.500 156.500 139.211  6.1087  190.801  6.1087  -6.63  2.89   -0.91 0.98   -20.14927      3.405630 
1 1 1 -8  10 21 o 260.868 2.3961 254.266 134.100 134.100 643.321  17.658  720.538  17.658  -1.05  1.09   0.00  0.14   -14.80013      4.792122 
1 1 1 -8  10 22 o 152.096 1.7208 148.306 248.800 248.800 221.440  7.3972  241.770  7.3972  -0.64  -1.66  0.59  -0.54  -6.683441      3.441523 
1 1 1 -8  10 23 o 343.588 2.9907 334.913 56.600  56.600  1180.79  29.064  1185.75  29.064  0.03   0.05   0.05  -0.11  -0.7222595     5.981391 
1 1 1 -8  10 24 o 113.490 1.7251 109.761 275.000 275.000 125.467  5.5360  132.387  5.5360  0.08   -0.93  1.04  0.18   -3.048729      3.450171 
1 1 1 -8  10 25 o 147.550 1.8554 143.867 167.800 167.800 231.987  7.7313  204.307  7.7313  -1.21  0.26   -0.19 0.08   9.379852       3.710699 
1 1 1 -8  10 26 o 241.862 2.3099 235.780 172.700 172.700 603.519  15.797  568.537  15.797  -1.42  0.18   -0.52 0.14   7.231735       4.619855 
1 1 1 -8  10 27 o 56.369  3.6090 49.951  339.000 339.000 16.083   5.0588  53.021   5.0588  3.96   -1.52  -0.27 0.24   -32.76465      7.217999 
1 1 1 -8  10 28 o 88.512  2.4377 77.888  30.500  30.500  63.712   6.0132  94.780   6.0132  4.62   2.72   -0.65 -1.16  -17.55044      4.875354 
1 1 1 -8  10 29 o 373.298 3.6749 363.856 18.100  18.100  1386.96  38.800  1412.30  38.800  0.09   0.03   -0.01 -0.01  -3.394257      7.349712 
1 1 1 -8  10 30 o 84.140  2.7273 79.852  98.000  98.000  70.775   6.4905  71.157   6.4905  -0.00  0.02   0.08  0.02   -0.2268829     5.454550 
1 1 1 -8  10 31 o 35.043  9.0083 26.926  0.0000  0.0000  12.933   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  10 32 o 107.495 2.9284 104.398 195.300 195.300 105.804  8.8767  126.564  8.8767  -2.18  -0.60  -0.89 -0.53  -9.656219      5.856798 
1 1 1 -8  10 33 o 97.419  3.1576 93.455  353.100 353.100 101.843  8.6858  89.053   8.6858  1.24   -0.15  -0.71 0.17   6.564430       6.315221 
1 1 1 -8  10 34 o 98.740  3.3008 94.563  201.600 201.600 93.491   9.2107  102.750  9.2107  -0.54  -0.21  -0.23 -0.22  -4.688316      6.601683 
1 1 1 -8  10 35 o 179.140 2.8391 174.618 342.300 342.300 303.143  14.365  342.420  14.365  0.64   -0.20  -0.06 0.04   -10.96262      5.678132 
1 1 1 -8  10 36 o 40.403  12.107 32.773  0.0000  0.0000  17.467   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  10 37 o 151.488 5.4816 147.653 0.0000  0.0000  232.368  16.608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  10 38 o 48.706  14.996 43.622  0.0000  0.0000  26.630   16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  10 39 o 94.745  9.7216 92.346  0.0000  0.0000  93.969   18.421  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  10 40 o 61.948  15.936 58.652  0.0000  0.0000  45.863   19.853  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  10 41 o 44.800  16.588 35.935  0.0000  0.0000  22.001   19.710  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  10 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  10 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  10 44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  11 1  f 127.354 1.5152 105.925 103.100 103.100 147.611  5.4405  177.534  5.4405  -1.13  4.88   1.60  0.78   -11.74792      3.030399 
1 1 1 -8  11 2  o 385.249 3.9325 375.356 227.700 227.700 1563.34  42.808  1411.39  42.808  -1.42  -1.56  0.02  -0.26  19.72150       7.865035 
1 1 1 -8  11 3  o 162.860 2.2354 154.531 127.200 127.200 240.243  10.261  291.737  10.261  -3.02  3.98   0.33  1.20   -15.80937      4.470759 
1 1 1 -8  11 4  o 324.694 3.3543 316.088 338.500 338.500 1139.65  30.734  974.526  30.734  3.04   -1.19  -0.23 0.21   25.42780       6.708616 
1 1 1 -8  11 5  o 207.329 2.2708 200.656 224.200 224.200 423.265  13.315  436.962  13.315  -0.22  -0.22  -0.00 -0.11  -3.303162      4.541600 
1 1 1 -8  11 6  o 215.546 2.3642 209.549 173.500 173.500 458.915  14.413  470.893  14.413  -0.91  0.10   -1.39 0.32   -2.778687      4.728415 
1 1 1 -8  11 7  o 62.280  1.6828 46.460  93.000  93.000  41.568   2.9589  36.127   2.9589  -0.05  0.96   0.50  0.05   4.367836       3.365647 
1 1 1 -8  11 8  o 326.592 3.2807 318.267 306.400 306.400 1069.26  30.305  1066.54  30.305  0.02   -0.02  0.02  0.06   0.4164429      6.561322 
1 1 1 -8  11 9  o 131.882 1.5244 123.367 93.900  93.900  184.215  5.6792  164.028  5.6792  -0.15  2.26   0.85  0.12   7.653549       3.048832 
1 1 1 -8  11 10 o 270.091 2.6643 263.124 350.000 350.000 690.663  20.330  770.744  20.330  5.42   -0.95  -1.89 0.69   -14.82486      5.328598 
1 1 1 -8  11 11 o 96.867  1.4123 91.124  286.300 286.300 89.053   3.8657  98.789   3.8657  0.46   -1.57  0.84  0.54   -5.025314      2.824698 
1 1 1 -8  11 12 o 285.468 3.2646 277.616 166.100 166.100 848.820  26.344  784.250  26.344  -3.44  0.85   -1.58 0.84   11.30960       6.529190 
1 1 1 -8  11 13 o 109.581 1.6797 78.186  54.300  54.300  114.729  5.2019  125.658  5.2019  0.44   0.61   0.08  -0.22  -4.986649      3.359328 
1 1 1 -8  11 14 o 352.805 3.9027 344.034 127.500 127.500 1235.53  38.943  1260.01  38.943  -0.23  0.29   0.07  0.25   -3.469696      7.805370 
1 1 1 -8  11 15 o 58.098  1.9781 47.256  98.400  98.400  24.721   3.1498  44.240   3.1498  -1.24  8.44   2.81  0.84   -16.79845      3.956123 
1 1 1 -8  11 16 o 93.882  1.7443 89.204  162.600 162.600 55.551   4.3429  128.330  4.3429  -24.48 7.69   -3.78 2.63   -38.76093      3.488639 
1 1 1 -8  11 17 o 417.978 3.4074 407.664 126.500 126.500 1722.17  40.279  1781.02  40.279  -0.82  1.10   0.21  0.70   -7.039093      6.814881 
1 1 1 -8  11 18 o 157.104 1.6249 153.370 41.500  41.500  265.155  7.2063  229.410  7.2063  3.96   3.49   -0.27 -2.17  11.37634       3.249876 
1 1 1 -8  11 19 o 96.267  1.6522 89.635  247.800 247.800 75.977   4.4383  111.149  4.4383  -1.98  -4.84  0.60  -0.59  -18.26829      3.304471 
1 1 1 -8  11 20 o 72.787  1.6317 64.625  298.300 298.300 41.520   3.2930  65.907   3.2930  3.94   -7.32  1.48  2.25   -16.75237      3.263368 
1 1 1 -8  11 21 o 171.873 1.8798 164.307 298.100 298.100 271.884  9.1153  320.467  9.1153  1.55   -2.90  0.36  0.54   -14.13345      3.759677 
1 1 1 -8  11 22 o 113.661 1.8514 107.388 5.3000  5.3000  99.934   5.8223  162.453  5.8223  8.54   0.80   -1.12 -0.21  -27.50224      3.702803 
1 1 1 -8  11 23 o 82.386  1.7741 78.090  19.000  19.000  49.919   4.0088  88.719   4.0088  5.74   1.98   -0.60 -0.47  -23.54742      3.548122 
1 1 1 -8  11 24 o 161.798 1.9902 156.731 263.600 263.600 291.308  9.0676  234.421  9.0676  -0.66  -5.80  1.32  -0.30  17.57965       3.980395 
1 1 1 -8  11 25 f 183.238 2.3040 178.581 9.3000  9.3000  299.182  11.883  375.541  11.883  3.32   0.55   -0.34 -0.11  -20.83589      4.608010 
1 1 1 -8  11 26 o 229.431 2.4019 223.870 123.700 123.700 490.985  15.558  564.862  15.558  -1.76  2.64   0.21  0.51   -16.10001      4.803854 
1 1 1 -8  11 27 o 125.749 1.9609 121.116 248.000 248.000 150.379  6.9677  166.462  6.9677  -0.40  -0.98  0.24  -0.23  -6.394875      3.921855 
1 1 1 -8  11 28 o 126.104 2.3571 122.261 354.000 354.000 167.273  8.3994  151.524  8.3994  0.57   -0.06  -0.12 0.02   6.244408       4.714158 
1 1 1 -8  11 29 o 138.484 2.3173 134.427 15.000  15.000  202.255  9.0676  182.306  9.0676  1.72   0.46   -0.83 -0.48  7.202515       4.634649 
1 1 1 -8  11 30 o 227.818 2.4373 222.035 202.700 202.700 506.400  15.701  534.128  15.701  -0.25  -0.11  -0.02 -0.02  -6.085495      4.874684 
1 1 1 -8  11 31 o 148.344 2.4000 144.918 347.000 347.000 220.772  10.070  220.438  10.070  0.02   -0.00  -0.53 0.26   0.1126099      4.799948 
1 1 1 -8  11 32 o 186.029 2.5759 181.293 93.900  93.900  348.958  13.554  345.475  13.554  -0.00  0.06   0.07  0.01   0.9363708      5.151857 
1 1 1 -8  11 33 o 85.074  3.5428 80.856  208.000 208.000 90.771   8.3517  56.935   8.3517  -1.09  -0.58  -0.05 -0.07  19.88634       7.085670 
1 1 1 -8  11 34 o 157.298 2.7568 153.424 131.600 131.600 249.024  12.265  248.308  12.265  -0.02  0.02   0.02  0.20   0.2275543      5.513565 
1 1 1 -8  11 35 o 46.129  9.9068 40.207  0.0000  0.0000  22.860   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  11 36 o 124.190 3.4430 121.004 357.300 357.300 145.797  12.074  166.128  12.074  0.65   -0.03  -0.13 0.01   -8.185219      6.885942 
1 1 1 -8  11 37 o 48.026  11.755 44.385  0.0000  0.0000  25.532   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  11 38 o 122.267 7.4943 115.387 0.0000  0.0000  153.862  18.326  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  11 39 o 54.300  14.460 50.316  0.0000  0.0000  34.457   15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  11 40 o 42.966  15.497 39.103  0.0000  0.0000  20.235   17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  11 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  11 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  11 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  12 1  f 122.085 1.5344 103.734 156.200 156.200 145.797  5.2974  152.431  5.2974  -0.63  0.28   -0.43 0.47   -2.716812      3.068769 
1 1 1 -8  12 2  o 135.348 1.6427 128.848 190.000 190.000 150.140  6.2041  219.674  6.2041  -13.28 -2.34  -2.64 -0.96  -25.68712      3.285408 
1 1 1 -8  12 3  o 237.797 2.5653 230.230 201.000 201.000 531.074  17.228  602.039  17.228  -2.83  -1.09  -0.43 -0.39  -14.92145      5.130551 
1 1 1 -8  12 4  o 364.310 4.1923 355.628 233.200 233.200 1226.32  43.095  1439.07  43.095  -4.60  -6.14  0.49  -1.66  -29.19955      8.384670 
1 1 1 -8  12 5  o 180.609 2.1025 175.391 145.300 145.300 334.307  10.738  318.606  10.738  -1.13  0.78   -0.42 1.11   4.346725       4.204934 
1 1 1 -8  12 6  o 356.604 3.6142 347.243 137.200 137.200 1343.81  36.413  1206.32  36.413  -2.13  1.97   -0.04 0.46   19.27811       7.228308 
1 1 1 -8  12 7  o 89.980  1.3707 78.835  339.900 339.900 65.573   3.4361  98.025   3.4361  12.01  -4.40  -3.58 3.03   -18.03313      2.741335 
1 1 1 -8  12 8  o 194.060 2.4825 187.165 222.300 222.300 403.603  13.601  351.202  13.601  -3.01  -2.74  -0.12 -1.24  13.50128       4.965015 
1 1 1 -8  12 9  o 298.703 2.9797 291.076 146.400 146.400 938.733  25.151  849.345  25.151  -1.21  0.80   -0.06 0.14   14.96255       5.959394 
1 1 1 -8  12 10 o 289.525 2.8874 281.665 288.700 288.700 881.082  23.623  798.710  23.623  1.03   -3.04  0.64  0.49   14.22531       5.774769 
1 1 1 -8  12 11 o 176.804 1.9308 171.117 146.900 146.900 260.430  9.5448  369.957  9.5448  -11.08 7.21   -0.83 1.87   -30.97404      3.861578 
1 1 1 -8  12 12 o 149.651 1.9884 144.909 337.900 337.900 240.816  8.3994  208.029  8.3994  2.09   -0.85  -0.35 0.34   10.95428       3.976743 
1 1 1 -8  12 13 o 359.498 3.8440 351.144 131.600 131.600 1293.32  39.086  1299.48  39.086  -0.14  0.16   0.17  1.42   -0.8562622     7.687964 
1 1 1 -8  12 14 o 126.871 1.7582 120.504 89.900  89.900  171.520  6.2996  150.951  6.2996  0.00   1.20   0.23  -0.00  8.106300       3.516411 
1 1 1 -8  12 15 o 329.052 3.2461 320.666 358.000 358.000 1098.42  30.209  1072.17  30.209  0.36   -0.01  -0.14 0.01   3.988464       6.492115 
1 1 1 -8  12 16 o 63.638  1.9132 58.076  112.500 112.500 43.668   3.4361  37.511   3.4361  -0.41  1.00   0.42  0.42   4.837082       3.826324 
1 1 1 -8  12 17 o 71.777  1.4163 67.959  89.400  89.400  57.078   2.8634  46.292   2.8634  0.04   3.63   2.40  -0.05  7.513283       2.832520 
1 1 1 -8  12 18 o 80.808  1.8167 65.142  150.400 150.400 66.241   4.1520  64.475   4.1520  -0.16  0.09   -0.16 0.27   1.092583       3.633428 
1 1 1 -8  12 19 o 121.863 1.7014 116.879 305.800 305.800 128.807  5.8223  169.850  5.8223  3.46   -4.80  0.44  1.32   -16.83974      3.402702 
1 1 1 -8  12 20 o 103.926 1.5919 90.151  36.600  36.600  104.086  4.6770  112.152  4.6770  0.81   0.60   -0.21 -0.70  -3.880348      3.183846 
1 1 1 -8  12 21 o 71.462  1.8211 67.315  44.500  44.500  38.132   3.5793  66.002   3.5793  4.96   4.87   -0.03 -1.48  -19.50036      3.642268 
1 1 1 -8  12 22 o 214.782 3.2765 209.385 275.600 275.600 473.041  19.901  452.615  19.901  0.05   -0.48  0.19  0.04   4.755035       6.553014 
1 1 1 -8  12 23 o 170.138 1.9323 165.666 272.500 272.500 321.660  9.2585  259.571  9.2585  0.27   -6.37  1.47  0.13   18.24663       3.864526 
1 1 1 -8  12 24 o 341.718 3.1068 333.324 186.300 186.300 1137.07  30.018  1205.46  30.018  -1.99  -0.22  -0.70 -0.16  -10.00656      6.213624 
1 1 1 -8  12 25 o 102.689 1.9472 96.682  3.6000  3.6000  117.163  5.6314  94.589   5.6314  2.15   0.13   -0.46 -0.06  10.99122       3.894471 
1 1 1 -8  12 26 o 152.910 2.0513 148.685 211.500 211.500 208.363  8.8290  261.385  8.8290  -3.22  -1.97  -0.27 -0.53  -17.33745      4.102538 
1 1 1 -8  12 27 o 93.499  2.3322 89.929  79.400  79.400  102.130  6.1087  74.163   6.1087  0.50   2.67   0.48  -0.19  14.95544       4.664419 
1 1 1 -8  12 28 o 243.124 2.5341 237.004 349.700 349.700 573.691  17.419  611.584  17.419  0.70   -0.13  -0.13 0.05   -7.792923      5.068223 
1 1 1 -8  12 29 o 165.242 2.4118 161.092 319.500 319.500 261.003  11.263  286.726  11.263  0.49   -0.42  -0.02 0.11   -7.783508      4.823657 
1 1 1 -8  12 30 o 53.292  4.0862 47.610  5.3000  5.3000  27.632   6.1564  29.637   6.1564  0.14   0.01   -0.15 -0.03  -1.880589      8.172442 
1 1 1 -8  12 31 o 162.618 2.4287 158.516 270.100 270.100 272.839  11.167  257.853  11.167  0.00   -0.44  0.15  0.00   4.607513       4.857348 
1 1 1 -8  12 32 o 76.875  3.1727 73.316  121.200 121.200 65.573   6.8723  53.642   6.8723  -0.11  0.18   0.01  0.01   7.759979       6.345391 
1 1 1 -8  12 33 o 110.979 3.3775 106.756 94.700  94.700  110.099  10.547  139.068  10.547  -0.07  0.81   0.08  0.01   -13.05140      6.755066 
1 1 1 -8  12 34 o 116.683 2.9700 113.726 350.600 350.600 127.614  9.7834  146.990  9.7834  0.12   -0.02  -0.00 0.00   -8.302811      5.940084 
1 1 1 -8  12 35 o 207.835 2.7580 202.560 343.900 343.900 403.030  16.178  467.887  16.178  1.16   -0.33  -0.08 0.05   -15.60303      5.515974 
1 1 1 -8  12 36 o 77.250  7.3516 73.677  0.0000  0.0000  61.278   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  12 37 o 110.465 6.5236 107.668 0.0000  0.0000  125.037  14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  12 38 o 34.100  13.487 23.338  0.0000  0.0000  9.1153   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  12 39 o 98.522  9.5669 92.042  0.0000  0.0000  103.084  18.851  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  12 40 o 71.183  12.692 67.947  0.0000  0.0000  58.032   17.419  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  12 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  13 1  o 76.951  1.2510 71.154  34.800  34.800  73.161   2.6725  46.770   2.6725  4.10   2.85   -0.27 -0.72  17.14819       2.502079 
1 1 1 -8  13 2  o 45.134  1.6187 20.009  297.700 297.700 17.706   2.0521  23.242   2.0521  1.10   -2.09  0.85  1.23   -6.132908      3.237437 
1 1 1 -8  13 3  o 166.161 1.8992 159.045 131.600 131.600 281.811  8.9244  270.786  8.9244  -0.59  0.66   0.09  0.79   3.317337       3.798403 
1 1 1 -8  13 4  o 298.445 3.1661 291.200 149.300 149.300 900.697  26.725  883.993  26.725  -0.57  0.34   -0.48 0.87   2.798431       6.332290 
1 1 1 -8  13 5  o 137.161 2.6207 129.199 173.800 173.800 210.463  10.118  167.512  10.118  -5.06  0.55   -1.49 0.32   15.65735       5.241434 
1 1 1 -8  13 6  o 240.337 2.9166 234.305 265.700 265.700 609.389  19.805  548.588  19.805  -0.14  -1.89  0.36  -0.05  12.64902       5.833129 
1 1 1 -8  13 7  o 95.704  1.4987 92.068  275.700 275.700 116.160  3.9611  70.011   3.9611  0.79   -7.94  1.05  0.21   24.11049       2.997349 
1 1 1 -8  13 8  o 133.088 1.6898 129.624 301.700 301.700 190.849  6.3473  164.123  6.3473  3.04   -4.93  1.54  3.08   10.04051       3.379576 
1 1 1 -8  13 9  o 269.671 2.7832 261.412 335.400 335.400 806.394  21.142  654.488  21.142  11.20  -5.13  -1.91 2.21   28.16498       5.566331 
1 1 1 -8  13 10 o 141.919 1.7874 136.171 122.000 122.000 186.315  7.1586  217.383  7.1586  -0.79  1.27   0.09  0.18   -10.94585      3.574733 
1 1 1 -8  13 11 o 188.067 2.0574 183.128 205.200 205.200 332.732  10.929  375.970  10.929  -3.97  -1.87  -1.09 -1.32  -11.49539      4.114853 
1 1 1 -8  13 12 o 268.405 3.0943 260.724 309.400 309.400 664.558  23.433  781.768  23.433  3.57   -4.35  0.23  1.17   -21.83456      6.188578 
1 1 1 -8  13 13 o 120.622 1.7351 115.849 306.200 306.200 141.406  5.9178  149.854  5.9178  0.74   -1.01  0.44  1.39   -3.501511      3.470216 
1 1 1 -8  13 14 o 297.807 3.1908 290.089 120.500 120.500 914.632  26.869  864.044  26.869  -0.72  1.23   0.25  0.45   8.493347       6.381580 
1 1 1 -8  13 15 o 150.869 1.9856 145.697 179.500 179.500 263.866  8.3994  194.476  8.3994  -9.72  0.08   -2.19 0.04   22.99707       3.971213 
1 1 1 -8  13 16 o 275.409 2.9732 268.375 346.800 346.800 791.408  23.146  729.844  23.146  1.24   -0.29  -0.20 0.10   11.17682       5.946396 
1 1 1 -8  13 17 o 102.249 1.9308 83.415  211.900 211.900 105.709  5.5837  103.609  5.5837  -0.24  -0.15  -0.41 -0.84  1.026840       3.861597 
1 1 1 -8  13 18 f 213.354 2.5466 208.056 156.400 156.400 453.665  15.367  458.485  15.367  -0.14  0.06   -0.19 0.21   -1.129623      5.093112 
1 1 1 -8  13 19 o 141.124 1.6622 137.180 314.700 314.700 203.352  6.6336  195.335  6.6336  0.25   -0.25  0.00  0.17   2.840637       3.324312 
1 1 1 -8  13 20 o 108.791 1.6596 104.518 101.500 101.500 117.544  5.1065  119.358  5.1065  -0.01  0.04   0.02  0.01   -0.8334885     3.319126 
1 1 1 -8  13 21 o 145.085 1.8158 141.723 166.100 166.100 200.680  7.4450  220.962  7.4450  -1.78  0.44   -0.71 0.37   -6.989990      3.631652 
1 1 1 -8  13 22 o 149.196 2.2154 145.402 92.000  92.000  188.558  9.2585  260.144  9.2585  -0.07  2.10   0.10  0.01   -23.99059      4.430797 
1 1 1 -8  13 23 o 36.799  3.9383 31.262  176.100 176.100 9.4016   3.8179  19.090   3.8179  -0.86  0.06   -0.09 0.01   -13.64950      7.876642 
1 1 1 -8  13 24 o 106.632 1.8389 101.679 86.100  86.100  105.995  5.5360  121.935  5.5360  0.01   0.21   0.01  -0.00  -7.474220      3.677837 
1 1 1 -8  13 25 o 147.120 2.1151 143.549 305.700 305.700 200.250  8.7812  233.991  8.7812  1.12   -1.56  0.13  0.39   -11.46716      4.230187 
1 1 1 -8  13 26 o 116.788 1.9890 113.849 325.500 325.500 121.458  6.5382  152.622  6.5382  1.41   -0.97  -0.08 0.22   -13.34200      3.978045 
1 1 1 -8  13 27 o 120.029 2.2320 116.621 122.800 122.800 161.355  7.5404  128.330  7.5404  -1.21  1.88   0.17  0.37   13.75711       4.464095 
1 1 1 -8  13 28 o 41.873  6.4395 32.053  0.0000  0.0000  17.706   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  13 29 o 83.618  2.5847 79.011  335.500 335.500 73.209   6.1087  67.196   6.1087  0.35   -0.16  -0.13 0.15   3.595680       5.169353 
1 1 1 -8  13 30 o 173.142 2.6226 168.777 89.600  89.600  290.783  12.838  311.400  12.838  0.00   0.39   0.07  -0.00  -5.953705      5.245234 
1 1 1 -8  13 31 o 66.275  3.9271 62.412  316.100 316.100 53.499   7.2541  36.127   7.2541  1.05   -1.01  -0.01 0.32   13.10577       7.854142 
1 1 1 -8  13 32 o 82.532  3.4818 79.585  9.5000  9.5000  85.187   7.9699  54.071   7.9699  0.79   0.13   -0.04 -0.01  18.85092       6.963569 
1 1 1 -8  13 33 o 63.283  5.4675 57.600  0.0000  0.0000  40.565   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  13 34 o 130.802 2.7898 127.496 72.500  72.500  182.354  10.308  162.739  10.308  0.23   0.73   0.13  -0.09  7.497810       5.579516 
1 1 1 -8  13 35 o 69.756  7.9362 64.781  0.0000  0.0000  50.253   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  13 36 o 82.710  6.9529 79.188  0.0000  0.0000  70.441   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  13 37 o 64.817  10.308 62.261  0.0000  0.0000  45.052   13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  13 38 f 102.715 7.4340 99.630  0.0000  0.0000  109.527  15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  13 39 o 32.398  13.473 22.805  0.0000  0.0000  6.2519   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  13 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  14 1  o 91.084  1.3045 81.258  336.800 336.800 72.827   3.3407  93.826   3.3407  2.72   -1.17  -0.42 0.44   -11.52705      2.609087 
1 1 1 -8  14 2  o 192.977 2.1622 188.096 276.500 276.500 393.962  11.788  352.204  11.788  0.08   -0.73  0.06  0.01   10.81956       4.324396 
1 1 1 -8  14 3  o 355.132 3.6795 346.046 115.400 115.400 1216.54  36.938  1314.46  36.938  -0.63  1.33   0.15  0.19   -13.78775      7.358998 
1 1 1 -8  14 4  o 177.966 1.9885 171.854 152.300 152.300 287.013  9.9743  348.481  9.9743  -4.17  2.19   -0.52 0.75   -17.26976      3.977094 
1 1 1 -8  14 5  o 127.683 1.6903 123.410 303.600 303.600 186.363  6.0610  141.454  6.0610  2.80   -4.22  0.36  0.85   17.58587       3.380531 
1 1 1 -8  14 6  f 225.901 2.4798 220.798 122.300 122.300 507.546  15.844  514.561  15.844  -0.23  0.36   0.48  1.01   -1.552765      4.959646 
1 1 1 -8  14 7  o 203.258 2.6403 198.169 231.400 231.400 404.223  15.176  423.551  15.176  -0.22  -0.27  0.02  -0.08  -4.754608      5.280694 
1 1 1 -8  14 8  o 248.789 2.7943 242.475 277.500 277.500 625.997  19.662  614.352  19.662  0.04   -0.27  0.21  0.06   2.340271       5.588591 
1 1 1 -8  14 9  o 236.206 2.4940 229.430 94.200  94.200  576.984  16.656  540.953  16.656  -0.17  2.33   1.35  0.20   7.627197       4.988016 
1 1 1 -8  14 10 o 203.090 2.2934 198.239 126.100 126.100 421.451  13.172  404.700  13.172  -0.48  0.66   0.16  0.51   4.124054       4.586802 
1 1 1 -8  14 11 o 113.263 1.5665 106.798 314.900 314.900 120.456  5.0110  136.539  5.0110  1.16   -1.17  0.00  0.58   -7.099823      3.133010 
1 1 1 -8  14 12 o 214.196 2.4264 208.089 133.000 133.000 503.632  14.651  417.443  14.651  -4.27  4.59   0.10  1.38   20.11940       4.852748 
1 1 1 -8  14 13 o 117.126 2.1097 111.857 63.200  63.200  125.228  6.9677  150.044  6.9677  1.61   3.19   0.86  -1.17  -10.59393      4.219436 
1 1 1 -8  14 14 o 294.313 3.1734 286.798 319.700 319.700 825.770  26.391  912.866  26.391  1.10   -0.93  -0.03 0.17   -14.79657      6.346736 
1 1 1 -8  14 15 o 209.324 2.5729 204.223 288.800 288.800 456.767  15.224  421.642  15.224  0.70   -2.07  0.80  0.62   8.390076       5.145831 
1 1 1 -8  14 16 o 89.353  2.1373 82.307  171.900 171.900 74.784   5.3928  85.283   5.3928  -1.10  0.16   -0.44 0.13   -5.875153      4.274584 
1 1 1 -8  14 17 o 249.098 2.7762 242.759 197.600 197.600 576.459  19.519  669.044  19.519  -4.29  -1.36  -0.77 -0.54  -18.58401      5.552424 
1 1 1 -8  14 18 o 124.787 2.2868 120.767 157.800 157.800 149.138  8.0654  162.930  8.0654  -1.04  0.42   -0.40 0.39   -5.526321      4.573607 
1 1 1 -8  14 19 f 133.900 2.7168 129.475 247.600 247.600 164.553  10.261  195.478  10.261  -0.67  -1.62  0.26  -0.26  -11.54787      5.433652 
1 1 1 -8  14 20 o 58.412  3.5956 51.850  235.100 235.100 47.056   5.6792  23.480   5.6792  -1.11  -1.59  0.07  -0.18  20.18045       7.191294 
1 1 1 -8  14 21 o 229.030 2.3623 222.977 14.800  14.800  487.358  15.272  565.005  15.272  3.64   0.96   -0.60 -0.34  -16.95129      4.724687 
1 1 1 -8  14 22 o 43.797  3.2474 36.451  194.300 194.300 23.337   3.9611  15.558   3.9611  -0.97  -0.25  -0.23 -0.13  8.880817       6.494811 
1 1 1 -8  14 23 o 41.406  3.3138 32.645  203.900 203.900 23.385   3.7225  11.979   3.7225  -1.47  -0.65  -0.19 -0.21  13.77334       6.627639 
1 1 1 -8  14 24 o 117.622 1.9797 112.202 249.400 249.400 137.541  6.5859  139.593  6.5859  -0.03  -0.09  0.14  -0.12  -0.8723297     3.959321 
1 1 1 -8  14 25 o 111.762 2.2346 108.297 247.000 247.000 93.682   6.8723  161.212  6.8723  -1.42  -3.35  0.15  -0.16  -30.21134      4.469194 
1 1 1 -8  14 26 o 73.661  2.5197 69.465  207.300 207.300 54.071   5.2496  54.787   5.2496  -0.06  -0.03  -0.19 -0.26  -0.4859161     5.039482 
1 1 1 -8  14 27 o 190.642 2.3457 185.916 52.900  52.900  371.055  12.647  358.074  12.647  0.30   0.40   0.09  -0.32  3.404556       4.691397 
1 1 1 -8  14 28 o 139.234 2.4001 135.744 118.500 118.500 189.369  9.4494  199.773  9.4494  -0.13  0.24   0.05  0.07   -3.736099      4.800188 
1 1 1 -8  14 29 o 77.394  2.8762 73.951  115.400 115.400 48.965   6.2041  72.684   6.2041  -0.30  0.64   0.02  0.03   -15.32342      5.752448 
1 1 1 -8  14 30 f 146.457 2.5159 142.778 224.000 224.000 230.364  10.404  201.253  10.404  -0.48  -0.46  -0.00 -0.07  9.938644       5.031744 
1 1 1 -8  14 31 o 186.060 2.7888 181.277 82.000  82.000  325.669  14.651  372.105  14.651  0.22   1.57   0.24  -0.07  -12.47865      5.577513 
1 1 1 -8  14 32 o 63.538  5.8586 60.246  0.0000  0.0000  41.043   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  14 33 o 46.661  8.4967 38.106  0.0000  0.0000  23.194   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  14 34 o 25.347  10.622 17.765  0.0000  0.0000  2.0999   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  14 35 o 29.178  11.641 18.053  0.0000  0.0000  5.8701   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  14 36 o 125.962 5.8726 122.773 0.0000  0.0000  162.357  14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  14 37 o 29.891  12.665 14.501  0.0000  0.0000  3.5316   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  14 38 o 79.778  9.3620 76.948  0.0000  0.0000  68.055   14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  14 39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  15 1  o 184.067 2.0260 180.636 146.300 146.300 334.355  10.547  344.043  10.547  -0.92  0.62   -0.85 2.04   -2.631668      4.052035 
1 1 1 -8  15 2  o 58.588  1.5417 54.150  320.200 320.200 40.184   2.5294  28.969   2.5294  2.24   -1.87  -0.18 0.98   9.571224       3.083486 
1 1 1 -8  15 3  o 62.684  1.6572 56.690  169.600 169.600 33.407   2.9112  45.720   2.9112  -1.93  0.35   -0.41 0.16   -9.821274      3.314324 
1 1 1 -8  15 4  o 200.263 2.2247 195.263 84.200  84.200  410.523  12.599  392.769  12.599  0.04   0.37   0.09  -0.02  4.432510       4.449433 
1 1 1 -8  15 5  o 149.552 1.8853 144.109 329.500 329.500 214.902  7.9699  233.037  7.9699  1.58   -0.93  -0.53 0.95   -6.063171      3.770641 
1 1 1 -8  15 6  o 73.513  1.5615 66.759  121.700 121.700 55.980   3.2452  52.210   3.2452  -0.25  0.40   0.16  0.32   2.564316       3.122954 
1 1 1 -8  15 7  o 132.682 1.9522 126.592 172.100 172.100 193.187  7.3018  160.067  7.3018  -2.83  0.39   -0.61 0.17   12.48120       3.904317 
1 1 1 -8  15 8  o 112.687 2.0369 105.600 181.700 181.700 130.382  6.4905  123.939  6.4905  -0.28  -0.01  -0.12 -0.01  2.858688       4.073721 
1 1 1 -8  15 9  o 82.747  1.6324 77.649  320.500 320.500 71.443   3.8179  65.668   3.8179  0.41   -0.34  -0.05 0.25   3.489311       3.264745 
1 1 1 -8  15 10 o 171.795 2.1259 167.453 358.600 358.600 273.984  10.308  317.890  10.308  2.30   -0.06  -0.42 0.02   -12.77864      4.251744 
1 1 1 -8  15 11 o 148.990 1.8460 145.273 181.400 181.400 221.869  7.7790  222.537  7.7790  -0.05  -0.00  -0.64 -0.03  -0.2242279     3.691920 
1 1 1 -8  15 12 o 205.975 2.2609 200.849 139.900 139.900 425.508  13.172  424.267  13.172  -0.03  0.02   -0.04 0.20   0.3012085      4.521876 
1 1 1 -8  15 13 o 242.657 3.0599 236.582 32.900  32.900  601.133  20.999  579.848  20.999  0.35   0.23   -0.07 -0.15  4.385788       6.119771 
1 1 1 -8  15 14 o 173.905 2.5562 169.293 180.200 180.200 282.813  12.551  323.903  12.551  -2.31  -0.01  -0.57 -0.00  -11.81403      5.112312 
1 1 1 -8  15 15 o 106.520 2.0927 102.036 358.900 358.900 108.190  6.2996  119.167  6.2996  0.17   -0.00  -0.01 0.00   -5.152321      4.185476 
1 1 1 -8  15 16 o 153.928 2.3146 148.890 336.900 336.900 247.831  10.070  227.071  10.070  1.93   -0.82  -0.92 0.96   6.743423       4.629148 
1 1 1 -8  15 17 o 123.604 2.3479 118.697 13.200  13.200  152.765  8.2085  153.337  8.2085  0.04   0.01   -0.38 -0.19  -0.2316589     4.695892 
1 1 1 -8  15 18 o 174.669 2.4343 170.291 244.000 244.000 306.627  12.026  304.718  12.026  -0.02  -0.05  0.10  -0.13  0.5464478      4.868645 
1 1 1 -8  15 19 o 226.433 2.6844 220.579 5.5000  5.5000  492.751  17.181  535.798  17.181  1.35   0.13   -0.35 -0.07  -9.505493      5.368741 
1 1 1 -8  15 20 o 72.297  3.1774 68.517  4.1000  4.1000  49.728   6.4905  55.264   6.4905  0.66   0.05   -0.60 -0.09  -3.828636      6.354716 
1 1 1 -8  15 21 o 136.656 2.5812 132.933 8.4000  8.4000  192.137  9.9743  182.401  9.9743  0.13   0.02   -0.02 -0.01  3.562149       5.162408 
1 1 1 -8  15 22 o 34.428  6.1856 5.9440  0.0000  0.0000  12.313   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  15 23 o 73.656  2.4327 68.525  17.300  17.300  64.237   5.0110  45.386   5.0110  2.32   0.72   -0.48 -0.33  12.79658       4.865451 
1 1 1 -8  15 24 o 89.347  2.9111 85.687  39.400  39.400  91.869   7.3018  69.295   7.3018  1.72   1.41   -0.11 -0.57  12.63242       5.822238 
1 1 1 -8  15 25 o 92.075  2.2414 88.151  230.700 230.700 78.172   5.8223  92.155   5.8223  -0.60  -0.73  0.05  -0.23  -7.593361      4.482795 
1 1 1 -8  15 26 o 75.943  2.2484 68.947  73.300  73.300  62.089   4.8201  53.785   4.8201  0.13   0.45   0.09  -0.06  5.467239       4.496754 
1 1 1 -8  15 27 o 84.131  2.6471 79.702  198.200 198.200 81.513   6.2519  61.469   6.2519  -0.73  -0.24  -0.06 -0.04  11.91238       5.294240 
1 1 1 -8  15 28 o 58.787  3.3840 47.597  33.400  33.400  30.114   5.5837  39.993   5.5837  0.91   0.60   -0.14 -0.33  -8.402298      6.767969 
1 1 1 -8  15 29 o 59.790  3.6929 57.082  81.800  81.800  22.383   5.8223  53.165   5.8223  0.48   3.30   0.35  -0.10  -25.74199      7.385866 
1 1 1 -8  15 30 o 135.424 2.5036 132.098 58.700  58.700  164.553  9.5448  205.643  9.5448  1.60   2.63   0.27  -0.52  -15.17101      5.007276 
1 1 1 -8  15 31 o 69.582  4.7325 65.974  0.0000  0.0000  48.965   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  15 32 o 86.002  3.0229 82.982  7.3000  7.3000  77.504   7.3495  72.111   7.3495  0.16   0.02   -0.04 -0.01  3.135292       6.045778 
1 1 1 -8  15 33 f 72.841  5.4380 69.763  0.0000  0.0000  54.071   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  15 34 o 91.556  5.9163 88.973  0.0000  0.0000  85.808   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  15 35 o 61.126  8.5492 58.143  0.0000  0.0000  39.420   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  15 36 f 26.166  11.345 19.459  0.0000  0.0000  0.5727   10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  15 37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  16 1  f 169.071 2.0265 164.727 275.700 275.700 278.136  9.6880  294.362  9.6880  0.04   -0.41  0.09  0.02   -4.798645      4.053044 
1 1 1 -8  16 2  o 89.120  1.6093 81.540  304.900 304.900 78.936   4.0565  80.033   4.0565  0.06   -0.09  0.12  0.34   -0.6158295     3.218658 
1 1 1 -8  16 3  o 99.560  1.6468 93.583  307.100 307.100 92.585   4.6292  106.043  4.6292  0.49   -0.65  0.04  0.15   -6.758850      3.293529 
1 1 1 -8  16 4  o 201.130 2.5094 195.946 136.600 136.600 418.970  14.269  391.815  14.269  -0.90  0.85   -0.03 0.49   6.750610       5.018804 
1 1 1 -8  16 5  o 217.270 2.4774 211.803 53.800  53.800  468.889  15.224  476.954  15.224  0.07   0.10   0.02  -0.06  -1.856064      4.954790 
1 1 1 -8  16 6  o 164.408 2.0977 159.977 238.400 238.400 290.496  9.7357  251.506  9.7357  -1.19  -1.93  0.21  -0.41  11.85783       4.195427 
1 1 1 -8  16 7  f 165.653 2.0885 161.422 9.5000  9.5000  280.809  9.7834  268.782  9.7834  0.26   0.04   -0.06 -0.02  3.630020       4.176901 
1 1 1 -8  16 8  o 95.008  2.4562 87.850  289.700 289.700 97.453   6.5859  83.660   6.5859  0.41   -1.14  0.31  0.26   7.258453       4.912370 
1 1 1 -8  16 9  o 214.451 4.8346 208.772 237.700 237.700 427.178  29.255  500.387  29.255  -1.07  -1.69  0.19  -0.39  -17.06885      9.669108 
1 1 1 -8  16 10 o 123.869 1.8745 120.455 223.500 223.500 137.350  6.5382  170.757  6.5382  -1.95  -1.85  -0.02 -0.47  -13.48477      3.748970 
1 1 1 -8  16 11 o 167.412 2.1471 163.095 74.500  74.500  286.345  10.165  275.082  10.165  0.11   0.39   0.16  -0.10  3.363815       4.294183 
1 1 1 -8  16 12 o 87.900  2.0411 80.377  83.600  83.600  84.567   5.0588  70.488   5.0588  0.18   1.64   0.52  -0.12  8.008293       4.082169 
1 1 1 -8  16 13 o 274.409 3.1453 267.097 63.200  63.200  689.613  24.339  824.052  24.339  2.66   5.28   0.63  -0.85  -24.49603      6.290608 
1 1 1 -8  16 14 o 54.426  2.9918 37.188  199.100 199.100 36.079   4.5338  23.957   4.5338  -0.42  -0.15  -0.02 -0.02  11.13614       5.983700 
1 1 1 -8  16 15 o 176.726 2.4484 171.904 249.600 249.600 352.442  12.170  275.893  12.170  -2.24  -6.02  1.09  -0.94  21.65761       4.896759 
1 1 1 -8  16 16 o 82.935  2.5818 77.003  274.700 274.700 78.745   6.0132  59.798   6.0132  0.09   -1.09  0.15  0.03   11.42252       5.163555 
1 1 1 -8  16 17 f 89.385  2.4407 79.931  238.200 238.200 73.972   6.1564  86.428   6.1564  -0.17  -0.28  0.02  -0.03  -6.967613      4.881325 
1 1 1 -8  16 18 o 55.808  3.4458 46.167  327.400 327.400 36.175   5.3928  26.773   5.3928  0.23   -0.15  -0.01 0.02   8.423233       6.891594 
1 1 1 -8  16 19 o 67.026  3.3445 62.258  253.600 253.600 32.118   6.1087  60.371   6.1087  -1.08  -3.68  0.60  -0.39  -21.07576      6.688957 
1 1 1 -8  16 20 o 61.189  3.5067 57.009  279.500 279.500 32.023   6.0132  43.763   6.0132  0.07   -0.44  0.05  0.02   -9.593353      7.013394 
1 1 1 -8  16 21 o 85.019  3.0167 80.305  76.500  76.500  73.304   7.2541  71.968   7.2541  0.02   0.09   0.22  -0.11  0.7858734      6.033457 
1 1 1 -8  16 22 o 141.953 2.8885 138.296 104.700 104.700 204.164  11.597  200.775  11.597  -0.03  0.10   0.12  0.07   1.193497       5.776925 
1 1 1 -8  16 23 o 67.664  3.2749 60.830  338.700 338.700 49.919   6.2519  42.427   6.2519  0.03   -0.01  -0.00 0.00   5.536690       6.549798 
1 1 1 -8  16 24 f 97.047  3.0948 94.555  280.200 280.200 94.303   8.4949  95.353   8.4949  0.00   -0.01  0.00  0.00   -0.5409317     6.189611 
1 1 1 -8  16 25 o 59.680  3.7611 54.147  254.000 254.000 43.572   6.2519  29.159   6.2519  -0.16  -0.55  0.05  -0.03  12.07490       7.522140 
1 1 1 -8  16 26 o 74.851  2.6682 71.611  83.800  83.800  51.399   5.6314  61.564   5.6314  0.14   1.28   0.53  -0.12  -6.790283      5.336364 
1 1 1 -8  16 27 o 122.908 2.0867 119.868 69.300  69.300  150.570  7.2541  152.765  7.2541  0.05   0.14   0.27  -0.24  -0.8930740     4.173440 
1 1 1 -8  16 28 o 23.160  8.1322 9.1349  0.0000  0.0000  4.9633   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  16 29 o 73.512  3.0531 71.425  84.000  84.000  53.546   6.3473  55.646   6.3473  0.01   0.09   0.07  -0.01  -1.428246      6.106280 
1 1 1 -8  16 30 o 121.612 3.9047 118.532 0.0000  0.0000  149.281  9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  16 31 o 134.015 4.4514 130.623 0.0000  0.0000  181.972  11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  16 32 o 177.394 4.3986 172.901 0.0000  0.0000  318.797  15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  16 33 f 107.535 5.9247 104.786 0.0000  0.0000  118.738  12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  16 34 o 95.394  6.3786 91.990  0.0000  0.0000  93.921   12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  16 35 o 80.684  7.3345 75.538  0.0000  0.0000  68.055   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  17 1  o 264.197 2.9958 257.581 1.8000  1.8000  715.670  22.383  684.459  22.383  0.59   0.02   -0.17 -0.01  5.906860       5.991685 
1 1 1 -8  17 2  o 217.502 2.6464 212.030 262.600 262.600 489.267  16.274  459.201  16.274  -0.07  -0.50  0.08  -0.02  6.911682       5.292707 
1 1 1 -8  17 3  o 184.615 2.2677 179.877 197.500 197.500 329.201  11.836  353.779  11.836  -0.70  -0.22  -0.13 -0.09  -6.656509      4.535427 
1 1 1 -8  17 4  o 185.950 2.3414 181.230 24.700  24.700  353.206  12.313  339.605  12.313  0.16   0.07   -0.02 -0.03  3.657272       4.682834 
1 1 1 -8  17 5  o 109.708 1.8547 102.282 138.800 138.800 134.677  5.7269  107.093  5.7269  -1.08  0.94   -0.02 0.18   12.57178       3.709409 
1 1 1 -8  17 6  o 135.200 2.3866 131.601 41.700  41.700  193.760  9.1153  172.809  9.1153  0.80   0.71   -0.03 -0.30  7.748093       4.773244 
1 1 1 -8  17 7  o 65.923  2.1515 50.471  337.600 337.600 41.663   4.0088  45.433   4.0088  0.18   -0.07  -0.05 0.05   -2.859558      4.303011 
1 1 1 -8  17 8  o 31.768  4.6585 19.509  65.600  65.600  15.272   4.1520  6.0610   4.1520  0.26   0.56   0.04  -0.04  14.42311       9.317096 
1 1 1 -8  17 9  o 73.513  2.7219 65.936  117.200 117.200 44.431   5.5837  64.905   5.5837  -0.44  0.85   0.05  0.07   -13.92521      5.443748 
1 1 1 -8  17 10 o 239.691 2.7338 233.671 359.500 359.500 548.397  18.517  604.425  18.517  1.81   -0.01  -0.43 0.01   -11.68755      5.467510 
1 1 1 -8  17 11 o 167.523 2.2867 163.133 101.700 101.700 275.511  10.833  286.917  10.833  -0.10  0.47   0.28  0.12   -3.404327      4.573412 
1 1 1 -8  17 12 o 197.436 2.5569 192.182 206.500 206.500 407.182  14.269  374.777  14.269  -1.35  -0.68  -0.34 -0.46  8.206345       5.113852 
1 1 1 -8  17 13 o 178.171 2.5004 173.644 102.300 102.300 312.736  12.599  323.856  12.599  -0.07  0.33   0.17  0.08   -3.120514      5.000810 
1 1 1 -8  17 14 o 108.458 2.2454 104.925 322.700 322.700 127.280  6.8723  108.859  6.8723  1.10   -0.83  -0.11 0.39   8.492455       4.490782 
1 1 1 -8  17 15 o 153.097 2.1406 149.205 223.900 223.900 222.012  9.2585  248.117  9.2585  -0.45  -0.43  -0.00 -0.08  -8.525681      4.281182 
1 1 1 -8  17 16 o 189.340 2.6856 184.715 5.9000  5.9000  380.409  14.365  339.748  14.365  2.38   0.24   -0.85 -0.18  10.73755       5.371194 
1 1 1 -8  17 17 o 170.258 2.7044 165.714 98.000  98.000  318.749  12.981  264.535  12.981  -0.44  3.13   0.67  0.19   15.92128       5.408895 
1 1 1 -8  17 18 o 211.675 2.8298 206.320 284.700 284.700 449.561  16.942  450.611  16.942  0.01   -0.03  0.20  0.11   -0.2479858     5.659535 
1 1 1 -8  17 19 o 67.482  3.2294 57.435  302.800 302.800 43.286   6.1564  48.440   6.1564  0.33   -0.52  0.22  0.49   -3.818962      6.458752 
1 1 1 -8  17 20 o 100.588 2.6674 97.500  350.000 350.000 100.125  7.5881  103.227  7.5881  0.32   -0.06  -0.74 0.27   -1.541977      5.334740 
1 1 1 -8  17 21 o 158.568 2.7037 154.533 76.300  76.300  245.159  12.122  260.526  12.122  0.08   0.32   0.07  -0.04  -4.845612      5.407459 
1 1 1 -8  17 22 o 34.316  9.1979 9.8490  0.0000  0.0000  12.599   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  17 23 o 172.855 2.7081 168.808 112.500 112.500 281.811  13.220  320.133  13.220  -1.13  2.73   0.77  0.77   -11.08510      5.416129 
1 1 1 -8  17 24 o 88.553  3.3199 85.859  140.500 140.500 74.593   8.3040  83.947   8.3040  -0.70  0.57   -0.11 0.55   -5.281548      6.639708 
1 1 1 -8  17 25 o 35.260  10.440 31.325  0.0000  0.0000  13.363   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  17 26 o 106.861 4.9349 104.156 0.0000  0.0000  115.635  10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  17 27 o 79.009  5.6175 76.281  0.0000  0.0000  63.616   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  17 28 f 54.060  5.2527 50.852  0.0000  0.0000  29.732   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  17 29 o 95.996  4.3500 93.318  0.0000  0.0000  93.348   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  17 30 f 22.564  8.4570 17.687  0.0000  0.0000  4.1997   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  17 31 o 75.628  6.8468 67.629  0.0000  0.0000  59.321   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  17 32 o 94.925  8.4966 92.416  0.0000  0.0000  95.257   16.131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  17 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  18 1  o 95.453  2.7070 88.894  38.800  38.800  114.013  7.1586  71.252   7.1586  2.02   1.63   -0.05 -0.23  22.39890       5.413947 
1 1 1 -8  18 2  o 44.095  3.4447 22.368  78.800  78.800  20.044   4.2952  19.042   4.2952  0.03   0.13   0.29  -0.12  1.136417       6.889434 
1 1 1 -8  18 3  f 117.452 1.9107 113.417 239.500 239.500 137.398  6.3473  138.925  6.3473  -0.03  -0.05  0.04  -0.08  -0.6501236     3.821381 
1 1 1 -8  18 4  o 98.011  2.1310 94.512  122.700 122.700 121.315  5.7746  74.068   5.7746  -3.13  4.87   0.36  0.78   24.10280       4.261940 
1 1 1 -8  18 5  o 195.918 2.4035 190.950 54.700  54.700  374.014  13.315  395.728  13.315  0.35   0.49   0.06  -0.18  -5.541718      4.807097 
1 1 1 -8  18 6  o 131.019 2.2233 127.388 29.200  29.200  155.437  8.2085  189.465  8.2085  2.54   1.42   -0.40 -0.65  -12.98566      4.446503 
1 1 1 -8  18 7  o 141.139 2.2630 136.818 66.700  66.700  186.983  9.0199  212.754  9.0199  0.46   1.08   0.17  -0.19  -9.129684      4.526063 
1 1 1 -8  18 8  o 71.327  2.7931 68.544  255.500 255.500 67.768   5.4405  36.700   5.4405  -1.14  -4.42  0.70  -0.38  21.77883       5.586231 
1 1 1 -8  18 9  o 258.214 3.4899 251.664 209.600 209.600 657.781  25.485  683.743  25.485  -0.22  -0.13  -0.03 -0.05  -5.027191      6.979836 
1 1 1 -8  18 10 o 146.726 2.4980 142.943 342.900 342.900 227.453  10.356  204.784  10.356  0.97   -0.30  -0.24 0.16   7.724930       4.996047 
1 1 1 -8  18 11 o 188.983 2.6728 184.282 34.400  34.400  379.168  14.269  338.411  14.269  0.99   0.68   -0.08 -0.20  10.78310       5.345666 
1 1 1 -8  18 12 o 178.949 2.5357 174.402 218.000 218.000 291.308  12.790  352.872  12.790  -2.90  -2.27  -0.18 -0.74  -17.20157      5.071470 
1 1 1 -8  18 13 o 46.717  3.1433 29.260  78.800  78.800  21.285   4.1520  22.621   4.1520  0.01   0.04   0.01  -0.01  -1.430172      6.286601 
1 1 1 -8  18 14 o 39.191  4.2856 12.721  249.600 249.600 13.124   4.5815  18.612   4.5815  -0.22  -0.58  0.15  -0.13  -7.533669      8.571137 
1 1 1 -8  18 15 o 122.947 2.5144 119.970 358.400 358.400 143.411  8.7335  160.401  8.7335  0.93   -0.03  -0.30 0.02   -6.909393      5.028872 
1 1 1 -8  18 16 o 105.020 2.6202 102.410 333.800 333.800 106.807  7.7790  114.920  7.7790  0.36   -0.18  -0.11 0.15   -3.862656      5.240355 
1 1 1 -8  18 17 o 81.892  2.7534 78.671  144.500 144.500 80.129   6.2996  55.837   6.2996  -1.93  1.37   -0.15 0.43   14.83141       5.506846 
1 1 1 -8  18 18 o 101.927 2.9729 99.223  216.700 216.700 126.039  8.4472  85.187   8.4472  -2.06  -1.54  -0.09 -0.30  20.03983       5.945854 
1 1 1 -8  18 19 o 67.365  4.9945 63.013  0.0000  0.0000  45.863   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  18 20 o 120.249 3.0971 117.023 270.100 270.100 173.286  10.404  120.694  10.404  0.00   -3.58  0.47  0.00   21.86785       6.194256 
1 1 1 -8  18 21 o 84.822  4.8668 81.062  0.0000  0.0000  72.779   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  18 22 o 74.883  4.5568 71.393  0.0000  0.0000  56.648   6.8245  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  18 23 o 109.450 4.5130 106.679 0.0000  0.0000  121.124  9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  18 24 o 25.094  9.9396 15.096  0.0000  0.0000  4.1520   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  18 25 o 62.003  7.0813 58.809  0.0000  0.0000  39.659   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  18 26 o 77.795  6.5947 75.735  0.0000  0.0000  62.328   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  18 27 o 26.405  11.330 22.338  0.0000  0.0000  1.0977   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  18 28 f 102.817 4.6417 100.212 0.0000  0.0000  107.475  9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  18 29 o 81.567  6.9333 77.781  0.0000  0.0000  69.057   11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  18 30 o 72.035  9.0765 68.168  0.0000  0.0000  55.408   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  19 1  o 42.914  4.1046 37.755  216.500 216.500 15.272   4.9156  22.239   4.9156  -0.37  -0.27  -0.03 -0.08  -8.118317      8.209235 
1 1 1 -8  19 2  o 89.916  3.6853 86.183  202.500 202.500 96.737   9.2585  67.530   9.2585  -2.00  -0.83  -0.30 -0.30  16.24125       7.370647 
1 1 1 -8  19 3  o 29.246  3.8347 23.336  0.0000  0.0000  8.5903   2.2430  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  19 4  o 68.531  3.9252 65.598  228.700 228.700 71.586   7.0154  28.109   7.0154  -2.46  -2.80  0.05  -0.35  31.72025       7.850308 
1 1 1 -8  19 5  o 104.504 2.5900 101.676 36.300  36.300  88.815   7.5404  132.673  7.5404  2.79   2.05   -0.14 -0.44  -20.98420      5.179964 
1 1 1 -8  19 6  o 97.825  2.6910 94.731  160.700 160.700 94.446   7.4450  97.834   7.4450  -0.22  0.08   -0.26 0.21   -1.731873      5.382051 
1 1 1 -8  19 7  o 188.694 2.6932 183.927 348.500 348.500 372.343  14.365  343.422  14.365  0.36   -0.07  -0.04 0.02   7.663422       5.386418 
1 1 1 -8  19 8  o 166.374 4.3729 162.153 25.700  25.700  289.685  20.569  271.264  20.569  0.81   0.39   -0.49 -0.61  5.536179       8.745712 
1 1 1 -8  19 9  o 66.169  2.8574 62.163  24.600  24.600  45.624   5.3451  42.474   5.3451  0.39   0.18   -0.38 -0.44  2.380096       5.714720 
1 1 1 -8  19 10 o 165.307 2.4080 160.946 82.800  82.800  302.857  11.215  247.354  11.215  0.39   3.11   0.54  -0.14  16.78795       4.815940 
1 1 1 -8  19 11 o 57.462  2.8022 53.071  249.100 249.100 29.684   4.5338  36.938   4.5338  -0.10  -0.27  0.03  -0.02  -6.312042      5.604425 
1 1 1 -8  19 12 o 95.671  2.4949 91.616  348.000 348.000 69.964   6.5859  116.972  6.5859  5.58   -1.18  -0.81 0.36   -24.56759      4.989882 
1 1 1 -8  19 13 o 31.958  7.1925 23.822  0.0000  0.0000  10.833   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  19 14 o 66.800  4.1794 64.085  0.0000  0.0000  44.956   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  19 15 o 118.191 2.9392 115.003 35.600  35.600  126.183  9.7834  156.105  9.7834  1.35   0.97   -0.09 -0.27  -12.65871      5.878405 
1 1 1 -8  19 16 o 66.685  4.3297 63.525  0.0000  0.0000  44.861   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  19 17 o 42.576  7.8616 36.602  0.0000  0.0000  19.233   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  19 18 o 70.950  4.2040 67.392  0.0000  0.0000  50.778   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  19 19 o 27.083  9.4124 21.570  0.0000  0.0000  7.0632   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  19 20 o 100.029 4.1985 96.078  0.0000  0.0000  101.127  8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  19 21 o 25.489  10.054 16.258  0.0000  0.0000  4.4383   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  19 22 o 101.835 4.8973 99.257  0.0000  0.0000  105.375  9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  19 23 o 41.648  9.7815 36.537  0.0000  0.0000  19.137   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  19 24 o 38.120  8.6475 25.186  0.0000  0.0000  15.844   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  19 25 o 76.603  6.5416 72.950  0.0000  0.0000  60.657   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  19 26 f 85.985  5.6335 82.201  0.0000  0.0000  75.786   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  19 27 o 49.216  10.187 42.557  0.0000  0.0000  27.060   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 1  o 61.661  3.1346 57.921  0.0000  0.0000  38.179   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 2  o 92.401  3.7962 89.418  0.0000  0.0000  85.903   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 3  o 68.226  3.9871 65.657  0.0000  0.0000  46.865   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 4  o 75.077  3.1148 70.632  0.0000  0.0000  56.601   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 5  f 105.512 4.2517 102.632 0.0000  0.0000  112.199  8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 6  o 91.260  3.0069 87.828  0.0000  0.0000  83.613   5.4883  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 7  o 76.420  3.4035 73.883  0.0000  0.0000  58.701   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 8  f 54.721  4.4043 49.588  0.0000  0.0000  30.209   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 9  o 147.700 3.6351 143.959 0.0000  0.0000  219.531  10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 10 o 134.694 3.6672 131.284 0.0000  0.0000  182.640  9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 11 o 79.924  4.5083 77.795  0.0000  0.0000  64.523   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 12 o 104.544 3.6292 101.896 0.0000  0.0000  110.004  7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 13 o 17.915  7.5738 10.055  0.0000  0.0000  0.4295   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 14 o 119.344 2.9417 116.245 160.900 160.900 139.641  9.9266  148.135  9.9266  -0.36  0.12   -0.15 0.12   -3.558990      5.883414 
1 1 1 -8  20 15 o 40.097  6.6653 33.380  0.0000  0.0000  16.513   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 16 o 64.322  4.7485 61.521  0.0000  0.0000  41.949   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 17 o 189.357 3.9443 184.562 0.0000  0.0000  362.178  14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 18 o 71.017  3.9313 68.201  0.0000  0.0000  50.969   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 19 o 23.250  9.2079 11.230  0.0000  0.0000  3.5316   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 20 o 155.408 4.1764 151.474 0.0000  0.0000  244.490  12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 21 o 52.463  6.3677 48.666  0.0000  0.0000  28.396   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 22 o 29.860  10.994 6.9186  0.0000  0.0000  8.4472   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 23 o 87.617  5.6103 84.659  0.0000  0.0000  78.697   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  20 24 o 60.598  7.4424 56.285  0.0000  0.0000  38.466   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  21 1  o 122.411 4.5809 119.311 0.0000  0.0000  151.667  11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  21 2  o 70.395  4.7456 67.368  0.0000  0.0000  50.206   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  21 3  o 52.307  5.8849 48.126  0.0000  0.0000  27.919   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  21 4  o 75.294  5.3242 70.648  0.0000  0.0000  57.651   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  21 5  o 94.958  4.4478 91.946  0.0000  0.0000  91.248   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  21 6  o 35.482  10.294 28.406  0.0000  0.0000  13.745   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  21 7  o 111.695 5.8964 108.775 0.0000  0.0000  127.423  13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  21 8  o 32.568  12.348 14.508  0.0000  0.0000  9.3062   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  21 9  f 45.516  12.551 40.307  0.0000  0.0000  23.528   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  21 10 o 58.702  9.1055 55.159  0.0000  0.0000  36.318   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  21 11 o 92.670  8.2141 89.703  0.0000  0.0000  89.817   15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  21 12 o 158.048 6.4016 154.044 0.0000  0.0000  256.803  20.235  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  21 13 o 91.242  7.7411 88.931  0.0000  0.0000  86.619   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  21 14 o 36.733  13.302 33.868  0.0000  0.0000  13.745   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  21 15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -8  21 16 o 104.531 8.4463 101.883 0.0000  0.0000  115.397  17.658  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  21 17 o 34.843  9.6199 27.395  0.0000  0.0000  13.458   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  21 18 o 40.027  8.8787 37.002  0.0000  0.0000  17.610   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  21 19 o 92.163  5.7478 88.993  0.0000  0.0000  87.240   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  21 20 o 91.792  5.8230 89.080  0.0000  0.0000  86.762   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  22 1  o 62.151  8.3698 55.669  0.0000  0.0000  40.518   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  22 2  o 32.751  11.579 21.586  0.0000  0.0000  10.833   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  22 3  o 88.500  6.9294 84.377  0.0000  0.0000  80.988   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  22 4  o 34.505  11.530 30.974  0.0000  0.0000  12.742   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  22 5  o 70.115  9.9375 66.860  0.0000  0.0000  52.735   13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  22 6  o 48.528  11.840 39.087  0.0000  0.0000  26.964   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  22 7  o 101.676 6.4774 99.101  0.0000  0.0000  106.759  13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  22 8  o 41.822  13.133 39.611  0.0000  0.0000  20.235   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  22 9  f 22.568  10.580 4.8838  0.0000  0.0000  -9.7834  12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  22 10 o 115.297 7.4299 112.379 0.0000  0.0000  138.734  17.133  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  22 11 o 83.593  7.8785 80.690  0.0000  0.0000  73.304   13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  22 12 o 54.178  12.713 51.348  0.0000  0.0000  34.218   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  22 13 o 42.110  14.430 29.389  0.0000  0.0000  20.569   14.651  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -8  22 14 o 46.437  13.916 40.655  0.0000  0.0000  25.962   13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  0  1  o 211.895 3.6285 123.592 0.0000  0.0000  449.465  15.367  449.465  15.367  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  2  f 231.949 3.7366 209.046 0.0000  0.0000  538.519  17.324  538.519  17.324  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  3  o 648.123 10.200 648.108 0.0000  0.0000  4209.93  132.148 4209.93  132.148 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  4  o 302.945 4.5787 300.407 0.0000  0.0000  918.688  27.728  918.688  27.728  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  5  o 650.486 9.3329 650.149 0.0000  0.0000  4240.62  121.362 4240.62  121.362 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  6  o 332.500 4.9759 332.500 0.0000  0.0000  1106.86  33.073  1106.86  33.073  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  7  o 186.033 3.0289 186.033 0.0000  0.0000  346.429  11.263  346.429  11.263  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  8  o 219.642 3.7505 219.568 0.0000  0.0000  483.015  16.465  483.015  16.465  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  9  o 296.083 4.8788 295.943 0.0000  0.0000  877.932  28.873  877.932  28.873  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  10 o 138.337 2.6067 132.393 0.0000  0.0000  191.612  7.2063  191.612  7.2063  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  11 o 52.374  2.5645 10.660  0.0000  0.0000  27.632   2.6725  27.632   2.6725  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  12 o 363.411 5.9328 363.411 0.0000  0.0000  1322.67  43.095  1322.67  43.095  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  13 o 66.253  2.5655 28.117  0.0000  0.0000  44.097   3.3884  44.097   3.3884  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  14 o 33.284  3.0595 5.3387  0.0000  0.0000  11.358   2.0044  11.358   2.0044  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  15 o 85.328  2.6061 74.926  0.0000  0.0000  73.018   4.4383  73.018   4.4383  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  16 o 72.671  2.3036 68.997  0.0000  0.0000  52.974   3.3407  52.974   3.3407  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  17 o 540.870 8.5946 540.870 0.0000  0.0000  2930.40  92.919  2930.40  92.919  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  18 o 124.453 3.5728 124.380 0.0000  0.0000  155.294  8.8767  155.294  8.8767  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  19 o 735.524 11.637 735.524 0.0000  0.0000  5424.22  171.091 5424.22  171.091 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  20 o 288.245 4.9869 288.245 0.0000  0.0000  831.878  28.730  831.878  28.730  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  21 o 985.591 15.251 985.591 0.0000  0.0000  9755.95  300.471 9755.95  300.471 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  22 f 189.698 3.7392 189.655 0.0000  0.0000  360.365  14.174  360.365  14.174  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  23 o 436.493 7.4670 436.493 0.0000  0.0000  1909.20  65.143  1909.20  65.143  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  24 o 278.075 4.7399 263.991 0.0000  0.0000  774.323  26.344  774.323  26.344  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  25 o 280.898 5.2454 280.898 0.0000  0.0000  790.454  29.446  790.454  29.446  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  26 o 317.257 5.4340 317.257 0.0000  0.0000  1008.31  34.457  1008.31  34.457  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  27 o 574.696 9.2189 574.696 0.0000  0.0000  3315.77  105.900 3315.77  105.900 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  28 o 271.631 5.1784 271.631 0.0000  0.0000  739.437  28.109  739.437  28.109  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  29 o 63.732  4.8867 47.956  0.0000  0.0000  41.377   6.1564  41.377   6.1564  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  30 o 71.483  4.2370 66.393  0.0000  0.0000  51.685   6.0132  51.685   6.0132  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  31 o 234.378 4.6874 234.378 0.0000  0.0000  550.688  21.953  550.688  21.953  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  32 o 50.208  9.5923 48.906  0.0000  0.0000  27.823   8.6381  27.823   8.6381  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  33 o 147.158 4.8763 145.753 0.0000  0.0000  217.622  14.317  217.622  14.317  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  34 o 57.977  7.0896 57.773  0.0000  0.0000  35.220   8.0176  35.220   8.0176  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  35 o 24.189  13.394 8.6344  0.0000  0.0000  8.3040   9.3539  8.3040   9.3539  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  36 o 63.657  7.8428 23.507  0.0000  0.0000  42.522   9.7357  42.522   9.7357  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  37 o 93.431  6.1324 93.431  0.0000  0.0000  88.671   11.358  88.671   11.358  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  38 f 27.478  14.887 10.919  0.0000  0.0000  11.072   11.311  11.072   11.311  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  39 o 73.146  8.8956 57.949  0.0000  0.0000  56.267   12.695  56.267   12.695  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  40 o 14.737  10.291 6.3717  0.0000  0.0000  -8.6381  10.547  -8.6381  10.547  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  41 o 50.012  14.681 47.595  0.0000  0.0000  31.259   12.742  31.259   12.742  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  42 o 112.346 8.6612 112.346 0.0000  0.0000  130.096  19.233  130.096  19.233  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  43 o 23.474  15.170 12.976  0.0000  0.0000  1.9090   16.131  1.9090   16.131  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -7  0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  0  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  0  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  1  1  o 300.439 2.9974 250.206 205.700 205.700 958.156  25.437  849.632  25.437  -2.39  -1.15  -0.29 -0.37  18.06097       5.994898 
1 1 1 -7  1  2  o 325.325 2.6281 300.223 193.500 193.500 1161.80  24.101  960.542  24.101  -8.56  -2.05  -1.42 -0.72  30.93097       5.256166 
1 1 1 -7  1  3  o 89.784  0.9347 72.793  323.000 323.000 97.500   2.3385  65.334   2.3385  5.87   -4.42  -0.62 2.14   17.91309       1.869458 
1 1 1 -7  1  4  o 290.584 2.1779 247.233 13.000  13.000  864.951  17.897  824.624  17.897  0.88   0.20   -0.27 -0.13  6.938904       4.355865 
1 1 1 -7  1  5  o 584.781 4.2184 563.881 329.300 329.300 3439.00  69.773  3409.79  69.773  0.42   -0.25  -0.56 1.02   2.497314       8.436845 
1 1 1 -7  1  6  o 64.999  0.9348 28.292  253.800 253.800 41.138   1.7181  43.381   1.7181  -0.11  -0.40  0.64  -0.41  -1.725433      1.869525 
1 1 1 -7  1  7  o 275.627 2.1798 265.547 335.100 335.100 778.475  16.990  741.823  16.990  0.55   -0.26  -0.10 0.11   6.648834       4.359585 
1 1 1 -7  1  8  o 143.304 1.3562 132.274 133.600 133.600 219.053  5.4883  192.185  5.4883  -3.08  3.24   0.16  3.29   9.374680       2.712426 
1 1 1 -7  1  9  o 119.408 1.1324 109.175 33.100  33.100  152.431  3.8179  133.102  3.8179  1.69   1.11   -0.35 -0.80  8.093384       2.264790 
1 1 1 -7  1  10 o 217.542 1.8787 208.811 133.800 133.800 497.237  11.549  450.229  11.549  -2.72  2.84   0.09  2.02   10.80440       3.757474 
1 1 1 -7  1  11 o 195.065 1.8325 186.721 24.300  24.300  421.069  10.070  342.229  10.070  5.31   2.39   -0.83 -0.94  20.20874       3.665009 
1 1 1 -7  1  12 o 243.583 2.1548 232.914 298.700 298.700 608.959  14.842  578.320  14.842  0.17   -0.31  0.03  0.04   6.289185       4.309674 
1 1 1 -7  1  13 o 231.692 1.9181 218.624 195.400 195.400 571.162  12.551  503.775  12.551  -3.30  -0.91  -0.73 -0.44  14.54224       3.836264 
1 1 1 -7  1  14 f 182.934 1.8145 174.219 114.200 114.200 285.438  9.3062  387.901  9.3062  -4.56  10.12  1.56  1.76   -28.00562      3.628969 
1 1 1 -7  1  15 o 501.779 3.9300 490.022 12.400  12.400  2364.63  55.694  2679.75  55.694  10.53  2.32   -2.90 -1.34  -31.40051      7.859936 
1 1 1 -7  1  16 o 426.064 3.2585 415.007 311.400 311.400 1910.06  39.229  1724.80  39.229  4.15   -4.71  0.23  1.85   21.74146       6.516943 
1 1 1 -7  1  17 f 213.554 1.8618 204.092 345.700 345.700 418.206  11.215  495.710  11.215  3.59   -0.92  -0.56 0.30   -18.14621      3.723565 
1 1 1 -7  1  18 o 651.072 5.0924 634.278 358.600 358.600 4402.55  93.730  4090.24  93.730  2.70   -0.07  -0.50 0.02   23.98401       10.18488 
1 1 1 -7  1  19 o 272.937 2.3654 265.448 39.600  39.600  795.513  18.231  696.485  18.231  4.10   3.39   -0.31 -1.62  18.14108       4.730896 
1 1 1 -7  1  20 o 461.177 3.6999 449.349 97.800  97.800  2185.91  48.249  2071.75  48.249  -0.19  1.43   0.36  0.10   12.37653       7.399849 
1 1 1 -7  1  21 o 390.540 3.2836 380.798 227.800 227.800 1518.25  36.270  1534.28  36.270  -0.22  -0.24  0.06  -0.59  -2.052948      6.567130 
1 1 1 -7  1  22 o 141.243 1.6539 124.629 147.700 147.700 218.433  6.5859  181.495  6.5859  -3.39  2.15   -0.66 1.39   13.07620       3.307734 
1 1 1 -7  1  23 o 249.583 2.2786 238.389 181.600 181.600 635.446  16.083  611.059  16.083  -0.31  -0.01  -0.08 -0.00  4.885544       4.557228 
1 1 1 -7  1  24 o 389.609 3.2914 379.771 332.100 332.100 1516.81  36.270  1522.11  36.270  0.04   -0.02  -0.06 0.09   -0.6798096     6.582757 
1 1 1 -7  1  25 o 240.530 2.1818 233.503 270.700 270.700 585.861  14.842  571.878  14.842  0.01   -0.47  0.32  0.01   2.906738       4.363524 
1 1 1 -7  1  26 o 134.588 1.6675 125.962 322.100 322.100 183.356  6.3473  179.061  6.3473  0.15   -0.12  -0.04 0.15   1.595688       3.334966 
1 1 1 -7  1  27 o 118.750 1.9373 106.501 300.200 300.200 152.956  6.4905  129.714  6.4905  1.25   -2.15  0.36  0.63   9.785919       3.874654 
1 1 1 -7  1  28 o 390.541 3.4002 380.542 226.400 226.400 1539.20  37.559  1517.05  37.559  -0.24  -0.25  0.01  -0.29  2.835052       6.800468 
1 1 1 -7  1  29 o 92.098  2.0357 50.309  99.400  99.400  80.511   5.2974  89.387   5.2974  -0.12  0.75   0.27  0.09   -4.819153      4.071380 
1 1 1 -7  1  30 o 123.924 1.9338 119.210 34.500  34.500  150.092  6.7768  157.346  6.7768  0.53   0.36   -0.19 -0.50  -2.926804      3.867640 
1 1 1 -7  1  31 o 82.432  2.6415 64.155  61.200  61.200  70.202   6.1564  65.955   6.1564  0.01   0.01   0.00  -0.00  2.576332       5.282926 
1 1 1 -7  1  32 o 147.293 2.4057 142.408 186.300 186.300 216.238  10.022  218.338  10.022  -0.13  -0.01  -0.49 -0.11  -0.7128143     4.811323 
1 1 1 -7  1  33 o 297.200 2.9258 289.568 87.000  87.000  922.793  24.578  848.773  24.578  0.08   1.55   0.26  -0.03  12.45291       5.851499 
1 1 1 -7  1  34 o 151.133 2.2437 145.767 203.100 203.100 203.591  9.5448  255.372  9.5448  -5.09  -2.17  -0.97 -1.01  -17.13087      4.487331 
1 1 1 -7  1  35 o 161.437 2.2675 156.838 305.900 305.900 233.657  10.308  289.876  10.308  2.22   -3.07  0.20  0.61   -17.41206      4.534914 
1 1 1 -7  1  36 o 127.627 2.6574 122.059 294.700 294.700 162.119  9.5925  164.362  9.5925  0.04   -0.08  0.10  0.12   -0.8787384     5.314783 
1 1 1 -7  1  37 o 212.148 2.7287 206.908 341.500 341.500 439.443  16.369  462.971  16.369  0.64   -0.21  -0.21 0.16   -5.545166      5.457428 
1 1 1 -7  1  38 o 60.373  4.8889 55.331  182.800 182.800 47.485   8.1131  27.394   8.1131  -1.56  -0.08  -0.30 -0.03  16.63964       9.777719 
1 1 1 -7  1  39 o 136.074 3.0766 130.773 305.900 305.900 192.519  11.836  179.395  11.836  0.26   -0.36  0.05  0.16   4.822433       6.153254 
1 1 1 -7  1  40 o 108.419 3.5127 104.653 66.700  66.700  107.713  10.738  129.332  10.738  0.30   0.70   0.09  -0.10  -9.970093      7.025486 
1 1 1 -7  1  41 f 104.323 3.8237 100.669 137.100 137.100 92.489   11.167  128.473  11.167  -1.87  1.74   -0.04 0.55   -17.24641      7.647404 
1 1 1 -7  1  42 o 78.211  7.9936 73.351  0.0000  0.0000  62.566   12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  1  43 o 84.918  9.2168 81.367  0.0000  0.0000  74.688   15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  1  44 o 45.856  18.633 35.098  0.0000  0.0000  16.560   26.821  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  1  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  1  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  2  1  o 345.875 3.1488 301.898 115.600 115.600 1145.52  30.782  1249.85  30.782  -0.59  1.24   0.12  0.15   -15.08127      6.297569 
1 1 1 -7  2  2  o 133.430 1.4364 116.907 351.300 351.300 214.186  5.3451  145.272  5.3451  9.11   -1.40  -1.79 0.56   25.82384       2.872741 
1 1 1 -7  2  3  f 172.998 1.5481 145.509 344.700 344.700 333.400  7.5404  267.112  7.5404  6.97   -1.90  -1.85 1.09   19.15877       3.096251 
1 1 1 -7  2  4  o 146.492 1.2815 135.579 58.200  58.200  253.701  5.2496  178.822  5.2496  5.56   8.95   1.08  -2.18  25.55730       2.563086 
1 1 1 -7  2  5  o 126.612 1.1133 118.672 64.000  64.000  198.007  3.9134  126.612  3.9134  5.71   11.69  1.81  -2.32  28.19454       2.226668 
1 1 1 -7  2  6  o 403.882 3.1296 392.869 298.700 298.700 1531.61  35.698  1737.01  35.698  2.59   -4.73  0.55  0.85   -25.42874      6.259151 
1 1 1 -7  2  7  o 316.062 2.4729 309.843 97.000  97.000  1036.09  22.096  963.692  22.096  -0.47  3.86   2.10  0.53   11.45303       4.945899 
1 1 1 -7  2  8  o 224.914 1.8272 209.107 227.400 227.400 546.584  11.597  467.076  11.597  -4.51  -4.91  0.19  -2.27  17.67528       3.654419 
1 1 1 -7  2  9  o 170.532 1.5634 155.471 56.200  56.200  288.015  7.5404  293.789  7.5404  0.14   0.22   0.13  -0.33  -1.693100      3.126727 
1 1 1 -7  2  10 f 153.640 1.4065 68.937  68.100  68.100  227.214  6.1087  245.159  6.1087  1.09   2.71   2.46  -2.36  -5.839706      2.812966 
1 1 1 -7  2  11 o 227.410 1.8310 213.037 83.200  83.200  471.132  11.740  565.626  11.740  1.03   8.65   2.57  -0.62  -20.77606      3.661911 
1 1 1 -7  2  12 o 90.721  0.9882 23.073  298.800 298.800 75.786   2.5294  89.101   2.5294  0.51   -0.93  0.14  0.22   -7.338432      1.976315 
1 1 1 -7  2  13 o 232.187 1.9069 220.743 91.400  91.400  505.112  12.504  574.455  12.504  -0.07  3.11   0.66  0.03   -14.93254      3.813810 
1 1 1 -7  2  14 o 336.594 3.1296 327.771 80.200  80.200  1174.92  29.780  1092.88  29.780  0.49   2.83   1.13  -0.40  12.18643       6.259136 
1 1 1 -7  2  15 o 222.312 1.9591 208.342 19.500  19.500  511.793  12.313  477.145  12.313  0.96   0.34   -0.21 -0.17  7.792587       3.918138 
1 1 1 -7  2  16 o 520.920 4.2984 507.859 185.200 185.200 2688.49  63.330  2743.85  63.330  -0.38  -0.03  -0.15 -0.03  -5.313660      8.596845 
1 1 1 -7  2  17 o 342.558 2.8683 333.596 234.000 234.000 1128.48  27.775  1220.35  27.775  -1.72  -2.37  0.29  -0.90  -13.40927      5.736692 
1 1 1 -7  2  18 o 324.545 2.9067 316.469 119.600 119.600 1032.89  26.678  1074.89  26.678  -0.24  0.42   0.06  0.11   -6.470154      5.813325 
1 1 1 -7  2  19 o 154.973 1.8270 145.922 264.800 264.800 213.756  7.9699  268.209  7.9699  -0.44  -4.81  1.26  -0.23  -17.56856      3.654064 
1 1 1 -7  2  20 o 451.045 3.6594 439.530 318.600 318.600 1986.13  46.674  2086.40  46.674  0.67   -0.59  -0.02 0.17   -11.11508      7.318817 
1 1 1 -7  2  21 o 251.531 2.2690 243.292 352.600 352.600 605.284  16.131  661.122  16.131  0.97   -0.12  -0.14 0.04   -11.09947      4.538006 
1 1 1 -7  2  22 o 100.482 1.6026 82.982  175.800 175.800 112.438  4.5338  90.151   4.5338  -1.15  0.08   -0.17 0.03   11.09010       3.205101 
1 1 1 -7  2  23 o 318.824 2.7154 312.315 74.900  74.900  994.856  24.482  1039.67  24.482  0.51   1.88   1.40  -0.82  -7.027863      5.430858 
1 1 1 -7  2  24 f 334.903 2.8218 327.065 92.000  92.000  1099.56  26.725  1145.62  26.725  -0.06  1.59   0.83  0.06   -6.875702      5.643653 
1 1 1 -7  2  25 o 130.334 1.7309 123.760 76.400  76.400  150.426  6.3473  190.610  6.3473  1.29   5.34   1.19  -0.61  -15.41570      3.461765 
1 1 1 -7  2  26 f 68.875  1.8389 60.678  120.800 120.800 45.242   3.5793  49.728   3.5793  -0.37  0.61   0.25  0.46   -3.256683      3.677802 
1 1 1 -7  2  27 o 194.849 2.1795 187.446 280.100 280.100 348.290  11.979  412.957  11.979  0.66   -3.72  0.60  0.22   -16.59389      4.358922 
1 1 1 -7  2  28 f 100.839 1.9778 92.710  49.300  49.300  108.715  5.6314  95.019   5.6314  1.04   1.21   0.09  -0.62  6.791443       3.955633 
1 1 1 -7  2  29 o 72.067  2.3688 67.738  78.400  78.400  61.564   4.7724  43.238   4.7724  0.58   2.82   0.62  -0.26  12.71459       4.737639 
1 1 1 -7  2  30 o 202.102 2.1798 196.633 52.600  52.600  421.404  12.456  396.539  12.456  0.99   1.29   0.22  -0.83  6.151413       4.359577 
1 1 1 -7  2  31 o 244.625 2.4281 238.314 310.700 310.700 607.671  16.799  590.920  16.799  0.28   -0.32  0.03  0.21   3.423843       4.856194 
1 1 1 -7  2  32 o 128.336 2.2523 124.326 255.200 255.200 153.671  8.1608  176.579  8.1608  -0.20  -0.75  0.09  -0.05  -8.924835      4.504615 
1 1 1 -7  2  33 o 236.654 2.6185 230.690 76.300  76.300  536.896  17.515  585.956  17.515  0.21   0.86   0.10  -0.05  -10.36542      5.237061 
1 1 1 -7  2  34 o 208.439 2.6906 203.325 178.200 178.200 459.631  15.844  411.811  15.844  -1.78  0.06   -0.37 0.02   11.47086       5.381139 
1 1 1 -7  2  35 o 102.410 3.3461 97.490  314.600 314.600 101.605  9.6880  108.906  9.6880  0.26   -0.26  0.00  0.21   -3.564972      6.692261 
1 1 1 -7  2  36 o 152.546 2.6677 148.928 37.500  37.500  222.871  11.502  243.822  11.502  1.12   0.86   -0.17 -0.63  -6.867065      5.335421 
1 1 1 -7  2  37 o 113.106 2.9845 106.749 252.100 252.100 124.655  9.5448  132.005  9.5448  -0.03  -0.09  0.01  -0.01  -3.248947      5.969006 
1 1 1 -7  2  38 o 76.948  4.6115 71.598  93.400  93.400  46.579   9.8312  74.354   9.8312  -0.11  1.84   0.33  0.04   -18.04810      9.222983 
1 1 1 -7  2  39 o 191.202 3.3328 186.328 141.400 141.400 342.659  17.992  392.865  17.992  -1.29  1.03   -0.07 0.33   -13.12900      6.665617 
1 1 1 -7  2  40 o 32.294  11.796 22.526  0.0000  0.0000  8.9721   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  2  41 o 44.523  12.301 40.099  0.0000  0.0000  21.380   11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  2  42 o 43.596  12.628 38.805  0.0000  0.0000  20.617   11.645  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  2  43 o 83.868  10.015 79.072  0.0000  0.0000  73.352   16.799  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  2  44 o 132.236 7.2902 128.887 0.0000  0.0000  179.490  19.281  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  2  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  2  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  3  1  o 217.283 2.1396 208.644 40.600  40.600  549.256  13.029  401.169  13.029  10.01  8.59   -0.39 -2.56  34.07710       4.279257 
1 1 1 -7  3  2  o 121.622 1.4012 107.147 260.000 260.000 147.515  4.8201  148.374  4.8201  -0.02  -0.11  1.48  -0.54  -0.3531570     2.802428 
1 1 1 -7  3  3  o 64.777  1.2244 52.299  25.900  25.900  52.640   2.1953  32.500   2.1953  2.78   1.35   -0.35 -0.44  15.54538       2.448863 
1 1 1 -7  3  4  o 393.419 3.1142 385.281 241.800 241.800 1515.19  34.648  1583.63  34.648  -0.97  -1.82  0.70  -1.05  -8.697632      6.228491 
1 1 1 -7  3  5  o 111.398 1.1338 98.386  47.800  47.800  94.112   3.4839  158.253  3.4839  10.08  11.12  0.37  -3.72  -28.78918      2.267652 
1 1 1 -7  3  6  o 60.909  1.0251 6.9241  349.100 349.100 36.557   1.7658  37.654   1.7658  0.06   -0.01  -0.05 0.02   -0.9010582     2.050111 
1 1 1 -7  3  7  o 263.352 2.1942 249.466 52.100  52.100  546.488  16.035  858.938  16.035  26.46  34.04  2.28  -8.96  -59.32156      4.388397 
1 1 1 -7  3  8  o 91.306  0.9994 79.487  27.500  27.500  65.191   2.5294  103.800  2.5294  6.15   3.19   -0.78 -1.11  -21.14242      1.998707 
1 1 1 -7  3  9  o 69.493  0.9017 52.417  91.700  91.700  43.620   1.7658  53.212   1.7658  -0.09  3.23   2.61  0.15   -6.901787      1.803388 
1 1 1 -7  3  10 o 183.212 1.5670 170.945 102.000 102.000 352.060  8.1131  319.799  8.1131  -0.15  0.70   0.09  0.04   8.804398       3.133956 
1 1 1 -7  3  11 o 409.077 3.1680 400.245 201.500 201.500 1650.92  36.652  1698.45  36.652  -1.90  -0.75  -1.96 -1.82  -5.809784      6.335949 
1 1 1 -7  3  12 o 133.196 1.3183 118.302 219.600 219.600 169.993  4.9633  185.026  4.9633  -1.31  -1.08  -0.23 -1.19  -5.643234      2.636679 
1 1 1 -7  3  13 o 465.347 3.8772 454.696 72.200  72.200  2228.81  51.017  2106.45  51.017  1.02   3.19   1.41  -1.01  13.14767       7.754486 
1 1 1 -7  3  14 o 489.456 3.9747 477.203 158.400 158.400 2395.13  55.026  2399.90  55.026  -0.04  0.01   -0.13 0.12   -0.4875183     7.949470 
1 1 1 -7  3  15 o 299.378 2.5212 293.043 313.200 313.200 856.934  21.333  937.062  21.333  3.30   -3.52  0.15  2.35   -13.38257      5.042390 
1 1 1 -7  3  16 o 473.448 4.6758 461.036 283.200 283.200 2346.40  62.566  2144.05  62.566  0.55   -2.35  0.38  0.19   21.36984       9.351578 
1 1 1 -7  3  17 f 298.929 2.5630 287.013 120.900 120.900 911.578  21.667  876.405  21.667  -0.39  0.66   0.16  0.30   5.883148       5.125946 
1 1 1 -7  3  18 o 344.507 2.7196 336.418 88.700  88.700  1144.61  26.487  1230.85  26.487  0.04   2.01   0.54  -0.02  -12.51605      5.439162 
1 1 1 -7  3  19 o 747.949 5.8704 729.034 167.300 167.300 5518.05  124.178 5692.29  124.178 -0.78  0.18   -0.20 0.10   -11.64783      11.74079 
1 1 1 -7  3  20 o 595.089 4.7230 579.745 35.700  35.700  3424.25  79.461  3670.32  79.461  1.99   1.43   -0.16 -0.48  -20.67468      9.446084 
1 1 1 -7  3  21 o 230.951 2.1503 222.744 278.400 278.400 563.096  14.031  504.825  14.031  0.40   -2.69  0.81  0.24   12.61546       4.300663 
1 1 1 -7  3  22 o 424.085 3.5557 412.760 10.700  10.700  1675.21  42.570  1930.10  42.570  4.76   0.90   -0.64 -0.25  -30.05228      7.111355 
1 1 1 -7  3  23 o 534.041 4.2774 520.189 55.500  55.500  2743.56  64.571  2972.02  64.571  1.52   2.22   0.18  -0.47  -21.38928      8.554739 
1 1 1 -7  3  24 o 339.474 2.8679 331.647 246.000 246.000 1150.20  27.537  1156.69  27.537  -0.08  -0.19  0.48  -0.53  -0.9559326     5.735793 
1 1 1 -7  3  25 o 115.954 1.8060 104.211 229.700 229.700 128.091  5.9178  141.072  5.9178  -0.27  -0.32  0.01  -0.06  -5.597466      3.611929 
1 1 1 -7  3  26 o 182.563 1.8908 175.735 226.600 226.600 287.251  9.6880  383.129  9.6880  -11.50 -12.16 0.25  -4.50  -26.25873      3.781613 
1 1 1 -7  3  27 o 291.862 2.5799 284.473 216.300 216.300 819.852  21.285  886.236  21.285  -2.29  -1.68  -0.26 -0.84  -11.37256      5.159740 
1 1 1 -7  3  28 o 44.683  3.5205 19.999  69.400  69.400  21.667   4.4383  18.421   4.4383  0.14   0.37   0.18  -0.16  3.631390       7.041053 
1 1 1 -7  3  29 o 148.092 2.0752 141.809 1.8000  1.8000  229.314  8.6858  209.938  8.6858  0.38   0.01   -0.04 -0.00  6.541870       4.150316 
1 1 1 -7  3  30 o 98.451  2.1026 91.232  214.700 214.700 109.193  5.8223  85.569   5.8223  -3.20  -2.22  -0.44 -1.18  11.99757       4.205163 
1 1 1 -7  3  31 o 208.777 2.2634 203.472 210.400 210.400 447.079  13.363  425.937  13.363  -0.67  -0.39  -0.15 -0.28  5.063232       4.526830 
1 1 1 -7  3  32 o 205.161 2.1549 200.317 68.700  68.700  416.583  12.504  426.319  12.504  0.21   0.54   0.56  -0.52  -2.372696      4.309749 
1 1 1 -7  3  33 o 119.773 2.1849 115.704 177.700 177.700 149.615  7.3972  137.827  7.3972  -0.78  0.03   -0.33 0.03   4.920898       4.369870 
1 1 1 -7  3  34 o 229.787 2.8520 223.850 317.000 317.000 557.608  18.517  501.676  18.517  1.14   -1.06  -0.02 0.27   12.17055       5.704078 
1 1 1 -7  3  35 o 135.887 2.6200 131.262 332.300 332.300 184.406  10.070  185.647  10.070  0.04   -0.02  -0.08 0.11   -0.4565582     5.239954 
1 1 1 -7  3  36 o 37.052  10.398 9.2321  0.0000  0.0000  14.365   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  3  37 o 66.045  7.0092 61.546  0.0000  0.0000  44.002   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  3  38 o 171.195 2.9187 166.873 96.800  96.800  304.241  14.126  284.006  14.126  -0.04  0.33   0.06  0.01   5.909943       5.837381 
1 1 1 -7  3  39 f 91.902  4.1678 86.454  188.700 188.700 64.046   10.547  109.145  10.547  -2.33  -0.36  -0.24 -0.08  -24.53662      8.335565 
1 1 1 -7  3  40 o 116.289 3.3591 112.199 265.200 265.200 125.896  11.024  146.608  11.024  -0.07  -0.78  0.17  -0.03  -8.905495      6.718163 
1 1 1 -7  3  41 o 88.757  6.0491 85.408  0.0000  0.0000  79.699   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  3  42 o 43.092  12.962 35.922  0.0000  0.0000  20.092   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  3  43 o 168.404 6.4471 164.142 0.0000  0.0000  288.731  21.714  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  3  44 o 47.860  14.833 44.218  0.0000  0.0000  25.819   15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  3  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  3  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  4  1  o 227.377 2.2269 210.666 96.700  96.700  503.060  14.317  531.694  14.317  -0.04  0.36   0.06  0.01   -6.296722      4.453717 
1 1 1 -7  4  2  o 171.060 1.7235 156.679 72.200  72.200  262.578  8.3040  324.476  8.3040  2.09   6.52   1.82  -1.30  -18.09254      3.447043 
1 1 1 -7  4  3  o 336.975 2.9467 329.822 270.200 270.200 1232.14  28.014  1044.97  28.014  0.04   -11.90 3.93  0.02   27.77261       5.893440 
1 1 1 -7  4  4  o 109.822 1.3074 97.878  211.800 211.800 144.079  4.0088  99.266   4.0088  -6.62  -4.10  -0.93 -1.87  20.40252       2.614820 
1 1 1 -7  4  5  o 191.942 1.7797 179.523 76.200  76.200  340.750  9.6403  397.446  9.6403  0.85   3.48   0.83  -0.43  -14.76912      3.559337 
1 1 1 -7  4  6  o 205.063 1.6332 195.984 353.800 353.800 387.090  9.4494  455.574  9.4494  4.61   -0.50  -1.08 0.24   -16.69829      3.266484 
1 1 1 -7  4  7  o 291.767 2.2818 283.476 248.300 248.300 799.903  18.803  905.183  18.803  -1.42  -3.57  0.56  -0.53  -18.04166      4.563570 
1 1 1 -7  4  8  o 306.343 2.4572 298.499 4.7000  4.7000  964.074  21.285  914.155  21.285  0.66   0.05   -0.12 -0.02  8.147614       4.914328 
1 1 1 -7  4  9  o 311.286 2.3304 303.137 40.100  40.100  1044.58  20.474  896.974  20.474  5.19   4.38   -0.24 -1.38  23.70978       4.660849 
1 1 1 -7  4  10 o 559.429 4.8867 545.773 208.500 208.500 3079.97  77.313  3189.30  77.313  -1.12  -0.61  -0.33 -0.51  -9.772095      9.773327 
1 1 1 -7  4  11 o 347.419 2.7300 338.640 192.400 192.400 1179.02  26.821  1236.34  26.821  -0.37  -0.08  -0.04 -0.02  -8.248962      5.460057 
1 1 1 -7  4  12 o 751.518 5.6533 732.336 258.300 258.300 5476.77  120.121 5840.14  120.121 -0.72  -3.47  0.86  -0.37  -24.17578      11.30668 
1 1 1 -7  4  13 o 168.761 2.5356 157.815 33.700  33.700  262.673  12.074  308.011  12.074  2.22   1.48   -0.27 -0.66  -13.43256      5.071109 
1 1 1 -7  4  14 o 165.350 1.5813 157.222 278.500 278.500 239.288  7.3495  309.872  7.3495  0.67   -4.50  0.62  0.19   -21.34370      3.162665 
1 1 1 -7  4  15 f 574.338 4.6394 560.253 64.200  64.200  3242.76  75.356  3362.50  75.356  0.56   1.15   0.31  -0.39  -10.42419      9.278782 
1 1 1 -7  4  16 o 307.081 2.9218 297.807 94.900  94.900  886.475  25.341  1002.16  25.341  -0.37  4.36   1.18  0.20   -18.83591      5.843545 
1 1 1 -7  4  17 o 222.147 2.0840 210.654 102.800 102.800 438.250  13.029  552.263  13.029  -0.74  3.24   0.27  0.13   -25.66159      4.167922 
1 1 1 -7  4  18 o 230.846 2.1124 224.218 79.600  79.600  531.264  13.792  534.796  13.792  0.04   0.23   1.62  -0.62  -0.7649231     4.224738 
1 1 1 -7  4  19 o 333.482 2.9248 324.945 288.600 288.600 1093.79  27.585  1131.73  27.585  0.15   -0.43  0.11  0.09   -5.688568      5.849588 
1 1 1 -7  4  20 o 480.706 3.8945 468.196 335.000 335.000 2175.26  52.878  2455.45  52.878  3.28   -1.53  -0.29 0.34   -29.14337      7.788994 
1 1 1 -7  4  21 o 542.612 4.3516 529.043 286.400 286.400 2867.79  66.766  3031.00  66.766  0.34   -1.15  0.17  0.11   -15.03986      8.703150 
1 1 1 -7  4  22 f 297.043 2.6149 289.720 99.400  99.400  922.220  21.953  844.382  21.953  -0.47  2.83   0.93  0.31   13.10214       5.229719 
1 1 1 -7  4  23 o 429.370 3.5290 418.760 190.200 190.200 1831.84  42.856  1860.05  42.856  -0.36  -0.07  -0.24 -0.09  -3.284454      7.057915 
1 1 1 -7  4  24 o 182.439 1.8954 175.716 198.800 198.800 297.082  9.7357  370.912  9.7357  -6.06  -2.07  -0.88 -0.68  -20.23387      3.790863 
1 1 1 -7  4  25 o 179.195 1.9734 172.990 201.200 201.200 294.267  9.9743  349.483  9.9743  -3.53  -1.37  -0.51 -0.46  -15.40688      3.946811 
1 1 1 -7  4  26 o 365.658 3.1750 356.647 145.800 145.800 1319.00  32.834  1359.37  32.834  -0.77  0.52   -0.18 0.46   -5.520813      6.349994 
1 1 1 -7  4  27 o 251.499 2.3157 245.350 116.700 116.700 656.063  16.465  610.534  16.465  -0.85  1.69   0.33  0.45   9.051468       4.631436 
1 1 1 -7  4  28 o 99.215  1.9540 90.522  64.600  64.600  84.806   5.4405  113.249  5.4405  1.31   2.76   0.33  -0.40  -14.33431      3.907986 
1 1 1 -7  4  29 o 268.490 2.6536 261.202 10.900  10.900  694.003  20.140  750.509  20.140  2.45   0.47   -0.76 -0.30  -10.52283      5.307108 
1 1 1 -7  4  30 o 106.874 2.1791 100.538 226.900 226.900 138.113  6.4905  92.823   6.4905  -2.70  -2.89  0.03  -0.45  21.18857       4.358141 
1 1 1 -7  4  31 o 320.506 2.9376 312.754 67.000  67.000  1027.31  26.630  1031.94  26.630  0.07   0.16   0.72  -0.74  -0.7221985     5.875181 
1 1 1 -7  4  32 o 264.621 2.9077 257.927 134.000 134.000 707.700  21.762  696.151  21.762  -0.05  0.05   0.00  0.02   2.182220       5.815331 
1 1 1 -7  4  33 o 222.745 2.4922 217.050 297.300 297.300 499.671  15.701  494.469  15.701  0.04   -0.08  0.05  0.07   1.167679       4.984415 
1 1 1 -7  4  34 o 108.007 2.5246 104.508 90.500  90.500  128.807  7.6836  105.518  7.6836  -0.02  2.07   0.54  0.01   10.78139       5.049165 
1 1 1 -7  4  35 o 90.153  2.8966 86.400  244.000 244.000 72.397   7.3495  91.105   7.3495  -0.98  -2.01  0.48  -0.61  -10.37556      5.793211 
1 1 1 -7  4  36 o 45.623  8.8409 17.122  0.0000  0.0000  21.762   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  4  37 o 231.757 3.0329 225.792 221.500 221.500 506.543  19.853  572.259  19.853  -1.61  -1.43  -0.05 -0.45  -14.17780      6.065865 
1 1 1 -7  4  38 o 45.934  11.905 29.422  0.0000  0.0000  22.526   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  4  39 o 81.947  6.7847 77.770  0.0000  0.0000  67.911   11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  4  40 o 45.372  12.011 34.249  0.0000  0.0000  22.192   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  4  41 o 83.525  7.0279 79.838  0.0000  0.0000  70.966   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  4  42 o 112.560 7.2502 109.185 0.0000  0.0000  129.428  16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  4  43 o 36.158  14.598 31.005  0.0000  0.0000  8.4949   16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  4  44 o 151.296 7.7597 147.465 0.0000  0.0000  235.852  23.480  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  4  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  4  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  4  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  4  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  5  1  f 476.342 4.3117 463.448 275.100 275.100 2393.41  58.032  2156.51  58.032  0.40   -4.55  1.01  0.18   24.86685       8.623455 
1 1 1 -7  5  2  o 459.271 4.5867 448.185 56.500  56.500  2047.70  59.560  2180.99  59.560  1.14   1.72   0.26  -0.61  -14.51138      9.173415 
1 1 1 -7  5  3  o 99.767  1.2854 35.825  274.900 274.900 98.884   3.6270  100.221  3.6270  0.00   -0.04  0.04  0.01   -0.6696930     2.570721 
1 1 1 -7  5  4  o 123.295 1.4563 116.528 219.600 219.600 105.327  4.8679  207.313  4.8679  -16.89 -13.98 -0.72 -3.79  -41.35860      2.912680 
1 1 1 -7  5  5  o 126.116 1.3342 104.338 317.600 317.600 137.636  4.7247  182.067  4.7247  5.32   -4.86  -0.20 2.24   -17.61516      2.668496 
1 1 1 -7  5  6  o 317.886 2.6440 305.594 217.900 217.900 884.279  23.623  1146.29  23.623  -14.66 -11.41 -0.93 -3.68  -41.21051      5.288044 
1 1 1 -7  5  7  f 223.389 1.8280 215.756 178.000 178.000 553.265  11.502  447.795  11.502  -8.97  0.31   -2.17 0.15   23.60689       3.655932 
1 1 1 -7  5  8  o 306.908 2.4145 297.479 32.300  32.300  973.905  20.951  911.148  20.951  1.27   0.80   -0.16 -0.34  10.22412       4.829025 
1 1 1 -7  5  9  o 301.066 2.2979 293.558 92.100  92.100  896.067  19.567  917.352  19.567  -0.01  0.27   0.10  0.01   -3.534912      4.595860 
1 1 1 -7  5  10 o 473.783 3.4795 461.793 335.200 335.200 2224.61  46.626  2267.71  46.626  0.08   -0.04  -0.01 0.01   -4.548004      6.959086 
1 1 1 -7  5  11 o 423.334 3.4478 413.477 5.4000  5.4000  1808.03  41.281  1778.34  41.281  0.73   0.07   -1.01 -0.19  3.506012       6.895513 
1 1 1 -7  5  12 o 542.616 4.9972 528.991 220.300 220.300 2969.92  76.693  2926.01  76.693  -0.17  -0.15  -0.02 -0.11  4.045776       9.994356 
1 1 1 -7  5  13 o 228.385 1.9218 222.100 179.600 179.600 503.298  12.408  540.427  12.408  -0.56  0.00   -0.07 0.00   -8.128662      3.843561 
1 1 1 -7  5  14 o 353.904 2.8320 345.974 53.900  53.900  1252.33  28.348  1253.71  28.348  0.03   0.04   0.41  -1.27  -0.1955261     5.663998 
1 1 1 -7  5  15 o 908.282 7.2443 885.209 12.700  12.700  7867.84  185.933 8689.79  185.933 2.34   0.53   -0.17 -0.08  -45.24762      14.48855 
1 1 1 -7  5  16 o 165.994 1.6964 152.923 45.400  45.400  243.727  7.9222  309.395  7.9222  3.61   3.66   0.02  -1.11  -19.78035      3.392757 
1 1 1 -7  5  17 o 552.860 4.8863 538.853 271.600 271.600 3036.49  76.406  3084.69  76.406  0.01   -0.21  0.09  0.00   -4.359253      9.772572 
1 1 1 -7  5  18 o 415.045 3.4775 404.409 306.300 306.300 1612.26  40.756  1839.29  40.756  1.54   -2.09  0.07  0.22   -27.34927      6.954921 
1 1 1 -7  5  19 o 455.066 3.8086 442.560 33.500  33.500  2117.09  49.013  2029.32  49.013  1.59   1.05   -0.43 -1.01  9.643066       7.617136 
1 1 1 -7  5  20 o 261.709 2.4147 253.111 280.700 280.700 643.798  17.849  727.983  17.849  0.54   -2.85  0.59  0.23   -16.08374      4.829367 
1 1 1 -7  5  21 o 140.301 1.7402 126.906 173.900 173.900 175.195  6.8723  219.865  6.8723  -2.71  0.29   -0.48 0.10   -15.91920      3.480335 
1 1 1 -7  5  22 o 507.468 4.0633 494.715 229.900 229.900 2546.03  58.319  2613.13  58.319  -0.32  -0.38  0.02  -0.14  -6.611267      8.126671 
1 1 1 -7  5  23 o 91.396  1.6071 81.571  242.700 242.700 86.858   4.1520  80.320   4.1520  -0.51  -0.99  0.57  -0.81  3.576836       3.214122 
1 1 1 -7  5  24 o 109.572 1.4982 104.864 190.800 190.800 109.575  4.6292  131.098  4.6292  -4.07  -0.78  -1.61 -0.64  -9.821678      2.996435 
1 1 1 -7  5  25 o 293.984 2.6540 285.777 31.700  31.700  823.813  22.049  907.569  22.049  2.73   1.68   -0.33 -0.66  -14.24496      5.307902 
1 1 1 -7  5  26 o 212.228 2.1867 204.348 190.600 190.600 442.259  13.124  459.344  13.124  -0.84  -0.16  -0.52 -0.20  -4.025192      4.373315 
1 1 1 -7  5  27 o 208.365 2.4300 202.037 203.900 203.900 446.172  14.317  423.313  14.317  -1.00  -0.44  -0.36 -0.40  5.485550       4.859963 
1 1 1 -7  5  28 o 94.073  2.2665 86.184  208.700 208.700 96.546   6.0132  80.988   6.0132  -1.95  -1.07  -0.49 -0.77  8.269180       4.533036 
1 1 1 -7  5  29 o 237.309 2.3110 231.101 216.000 216.000 573.214  15.510  554.554  15.510  -0.43  -0.31  -0.08 -0.24  3.931610       4.622078 
1 1 1 -7  5  30 o 251.420 2.5122 245.559 24.300  24.300  602.564  17.849  664.510  17.849  3.50   1.58   -0.94 -1.07  -12.31921      5.024413 
1 1 1 -7  5  31 o 245.809 2.4382 239.539 57.800  57.800  629.099  16.942  581.756  16.942  0.65   1.03   0.10  -0.21  9.629913       4.876449 
1 1 1 -7  5  32 o 96.598  2.3113 90.173  226.200 226.200 86.094   6.2996  101.127  6.2996  -0.51  -0.53  0.00  -0.12  -7.781281      4.622599 
1 1 1 -7  5  33 o 61.938  4.0960 50.028  234.700 234.700 24.339   6.7291  55.980   6.7291  -2.79  -3.94  0.30  -0.85  -25.54234      8.192009 
1 1 1 -7  5  34 o 188.219 2.4529 183.496 200.900 200.900 327.817  13.029  383.033  13.029  -4.02  -1.54  -0.92 -0.82  -14.66820      4.905809 
1 1 1 -7  5  35 o 162.111 2.6985 157.751 221.700 221.700 234.230  12.313  294.314  12.313  -1.86  -1.65  -0.03 -0.28  -18.53191      5.397078 
1 1 1 -7  5  36 o 51.878  9.4077 37.367  0.0000  0.0000  28.157   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  5  37 o 136.132 3.1416 132.722 82.300  82.300  173.238  12.074  199.248  12.074  0.16   1.16   0.29  -0.08  -9.553116      6.283281 
1 1 1 -7  5  38 o 78.942  4.7567 74.041  225.600 225.600 84.615   10.213  44.431   10.213  -1.62  -1.65  0.01  -0.27  25.45153       9.513421 
1 1 1 -7  5  39 o 107.867 3.7073 103.014 248.700 248.700 117.354  11.311  117.067  11.311  -0.00  -0.01  0.17  -0.16  0.1327209      7.414522 
1 1 1 -7  5  40 o 109.743 3.9546 106.946 162.900 162.900 127.280  12.265  116.065  12.265  -0.38  0.12   -0.13 0.09   5.109741       7.909189 
1 1 1 -7  5  41 o 155.646 6.0711 151.704 0.0000  0.0000  245.588  18.899  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  5  42 o 42.916  15.099 32.867  0.0000  0.0000  18.851   16.131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  5  43 o 68.473  13.049 62.332  0.0000  0.0000  52.162   17.228  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  5  44 o 41.513  16.072 35.394  0.0000  0.0000  16.035   19.042  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  5  45 o 97.018  11.732 94.562  0.0000  0.0000  102.511  22.764  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  5  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  5  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  5  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  6  1  o 259.777 2.7805 246.135 202.300 202.300 659.738  20.426  690.806  20.426  -0.81  -0.33  -0.30 -0.29  -5.979828      5.560979 
1 1 1 -7  6  2  o 123.316 1.8069 115.320 93.900  93.900  157.299  6.2996  146.990  6.2996  -0.08  1.10   1.04  0.14   4.179649       3.613795 
1 1 1 -7  6  3  o 455.847 4.1987 443.891 324.800 324.800 2138.28  54.119  2023.02  54.119  1.41   -1.00  -0.18 0.52   12.64172       8.397346 
1 1 1 -7  6  4  o 232.260 2.2993 225.976 103.800 103.800 575.266  15.081  505.112  15.081  -1.41  5.76   2.32  1.21   15.10258       4.598581 
1 1 1 -7  6  5  o 138.713 1.5692 118.344 103.400 103.400 190.085  6.1564  194.810  6.1564  -0.04  0.15   0.11  0.06   -1.703064      3.138483 
1 1 1 -7  6  6  f 383.155 3.4268 373.839 309.600 309.600 1433.49  37.129  1504.98  37.129  0.69   -0.83  0.06  0.31   -9.329193      6.853682 
1 1 1 -7  6  7  o 243.055 2.1040 218.860 46.400  46.400  606.191  14.460  575.791  14.460  0.10   0.11   0.00  -0.01  6.253769       4.207922 
1 1 1 -7  6  8  o 336.274 2.5297 326.575 119.800 119.800 1044.06  24.005  1221.74  24.005  -3.36  5.87   0.60  1.02   -26.41852      5.059448 
1 1 1 -7  6  9  o 151.457 1.4818 133.133 162.900 162.900 225.639  6.3473  233.228  6.3473  -0.19  0.06   -0.07 0.05   -2.505035      2.963659 
1 1 1 -7  6  10 o 370.811 2.8628 361.916 315.900 315.900 1409.10  30.018  1342.43  30.018  1.39   -1.35  -0.03 0.92   8.989868       5.725543 
1 1 1 -7  6  11 o 326.991 2.9878 319.267 11.200  11.200  1057.47  27.632  1082.05  27.632  0.58   0.12   -0.47 -0.20  -3.758179      5.975667 
1 1 1 -7  6  12 o 531.058 4.3117 517.420 295.200 295.200 2696.89  64.714  2952.02  64.714  0.88   -1.88  0.15  0.19   -24.02118      8.623306 
1 1 1 -7  6  13 o 164.279 1.6130 154.508 1.9000  1.9000  235.041  7.4450  307.200  7.4450  8.83   0.29   -2.61 -0.17  -21.96225      3.226098 
1 1 1 -7  6  14 o 508.171 4.1374 495.407 304.300 304.300 2554.57  59.464  2615.28  59.464  0.30   -0.45  0.09  0.23   -5.972931      8.274725 
1 1 1 -7  6  15 o 652.820 5.0922 636.224 0.7000  0.7000  4203.92  94.016  4332.11  94.016  0.43   0.01   -0.08 -0.00  -9.817932      10.18432 
1 1 1 -7  6  16 o 645.083 5.0621 628.414 138.700 138.700 4078.59  92.346  4257.23  92.346  -1.01  0.89   -0.05 0.37   -13.84564      10.12426 
1 1 1 -7  6  17 o 341.484 2.9328 331.987 15.500  15.500  1225.74  28.300  1109.25  28.300  3.24   0.90   -0.74 -0.45  17.05707       5.865609 
1 1 1 -7  6  18 o 283.245 2.4156 273.314 143.300 143.300 756.904  19.328  849.680  19.328  -2.58  1.92   -0.22 0.72   -16.37729      4.831261 
1 1 1 -7  6  19 o 240.439 2.1833 230.634 33.800  33.800  596.742  14.842  560.233  14.842  1.38   0.93   -0.33 -0.81  7.592148       4.366568 
1 1 1 -7  6  20 o 264.958 2.4208 258.020 296.900 296.900 680.211  18.135  724.929  18.135  0.52   -1.03  0.22  0.30   -8.438568      4.841655 
1 1 1 -7  6  21 o 111.722 2.0092 34.303  156.300 156.300 121.458  6.3473  128.330  6.3473  -0.08  0.04   -0.01 0.01   -3.075600      4.018448 
1 1 1 -7  6  22 o 381.388 3.4508 372.582 310.900 310.900 1454.34  37.225  1458.64  37.225  0.07   -0.08  0.10  0.69   -0.5630798     6.901612 
1 1 1 -7  6  23 o 110.998 1.7183 103.603 272.500 272.500 143.315  5.3451  104.707  5.3451  0.24   -5.55  1.06  0.09   17.39159       3.436576 
1 1 1 -7  6  24 o 97.609  1.9188 89.288  55.900  55.900  95.257   5.2974  95.400   5.2974  0.01   0.01   0.10  -0.26  -0.7333374E-01 3.837551 
1 1 1 -7  6  25 o 217.293 2.0517 210.242 251.700 251.700 495.280  12.599  450.229  12.599  -0.51  -1.55  0.23  -0.17  10.36656       4.103477 
1 1 1 -7  6  26 o 542.330 4.3776 528.695 66.200  66.200  2925.63  67.148  2979.08  67.148  0.28   0.63   0.35  -0.39  -4.927917      8.755210 
1 1 1 -7  6  27 o 41.570  4.4501 32.421  134.600 134.600 32.691   4.5338  6.8245   4.5338  -2.67  2.71   0.01  0.41   31.11349       8.900136 
1 1 1 -7  6  28 o 182.902 1.9571 178.248 45.700  45.700  320.754  10.118  349.197  10.118  0.79   0.81   0.01  -0.26  -7.775620      3.914112 
1 1 1 -7  6  29 o 159.351 1.9441 154.278 102.000 102.000 278.470  8.7335  230.984  8.7335  -0.69  3.28   0.56  0.25   14.89963       3.888143 
1 1 1 -7  6  30 o 345.931 3.2588 337.159 30.900  30.900  1225.98  31.880  1174.54  31.880  0.93   0.56   -0.19 -0.36  7.435944       6.517554 
1 1 1 -7  6  31 o 150.403 2.2664 146.731 176.800 176.800 222.919  9.6403  230.221  9.6403  -0.54  0.03   -0.65 0.07   -2.427414      4.532731 
1 1 1 -7  6  32 o 135.262 2.2171 131.065 208.900 208.900 147.945  8.3517  222.251  8.3517  -8.22  -4.54  -0.82 -1.31  -27.46768      4.434187 
1 1 1 -7  6  33 o 128.494 2.5081 123.576 329.400 329.400 165.555  9.1153  165.268  9.1153  0.02   -0.01  -0.22 0.40   0.1114349      5.016192 
1 1 1 -7  6  34 o 187.464 2.6121 182.700 237.300 237.300 336.836  13.840  367.905  13.840  -0.26  -0.40  0.02  -0.05  -8.286484      5.224206 
1 1 1 -7  6  35 o 177.605 2.6126 173.097 31.000  31.000  314.788  13.124  317.508  13.124  0.06   0.04   -0.07 -0.13  -0.7658234     5.225208 
1 1 1 -7  6  36 o 225.203 2.8622 219.311 27.200  27.200  466.741  18.183  552.406  18.183  2.92   1.50   -0.32 -0.45  -19.01944      5.724473 
1 1 1 -7  6  37 o 147.088 3.0868 143.206 20.600  20.600  187.174  12.742  249.501  12.742  2.39   0.90   -0.22 -0.19  -21.18723      6.173613 
1 1 1 -7  6  38 o 62.215  8.5146 56.813  0.0000  0.0000  39.420   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  6  39 o 113.809 3.8736 109.319 218.900 218.900 137.636  12.456  123.844  12.456  -0.18  -0.14  -0.01 -0.04  6.059395       7.747259 
1 1 1 -7  6  40 o 59.432  10.928 55.809  0.0000  0.0000  37.845   12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  6  41 o 69.103  9.3579 64.353  0.0000  0.0000  49.490   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  6  42 o 48.514  16.223 44.766  0.0000  0.0000  26.057   18.517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  6  43 o 53.825  15.566 44.720  0.0000  0.0000  33.550   17.706  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  6  44 o 64.559  16.201 58.212  0.0000  0.0000  50.063   20.903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  6  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  6  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  6  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  7  1  o 288.366 2.8277 280.104 153.300 153.300 763.681  23.003  902.987  23.003  -4.35  2.19   -0.48 0.64   -24.15445      5.655462 
1 1 1 -7  7  2  o 351.891 3.3450 342.832 52.100  52.100  1180.26  33.264  1299.05  33.264  1.18   1.51   0.07  -0.29  -16.87814      6.689943 
1 1 1 -7  7  3  o 626.187 5.7624 610.195 213.100 213.100 3709.88  101.939 4151.14  101.939 -2.22  -1.45  -0.10 -0.23  -35.23364      11.52486 
1 1 1 -7  7  4  o 514.678 4.6894 502.538 181.900 181.900 2578.48  68.245  2726.05  68.245  -2.32  -0.08  -0.88 -0.06  -14.33548      9.378849 
1 1 1 -7  7  5  o 266.322 4.2134 255.273 311.100 311.100 700.494  31.737  719.345  31.737  0.29   -0.33  0.06  0.45   -3.539154      8.426853 
1 1 1 -7  7  6  o 369.751 3.4149 361.407 164.000 164.000 1321.38  35.698  1415.31  35.698  -2.80  0.80   -1.04 0.65   -12.70056      6.829789 
1 1 1 -7  7  7  o 196.494 1.9519 189.942 0.4000  0.4000  363.467  10.833  409.568  10.833  4.67   0.03   -2.46 -0.03  -11.73102      3.903728 
1 1 1 -7  7  8  o 564.164 4.7943 549.955 64.400  64.400  3056.68  76.454  3319.21  76.454  0.72   1.51   0.11  -0.14  -23.26721      9.588631 
1 1 1 -7  7  9  o 208.768 1.7377 200.065 176.500 176.500 437.487  10.261  434.337  10.261  -0.15  0.01   -0.58 0.07   0.7543793      3.475357 
1 1 1 -7  7  10 o 97.123  1.5080 67.018  347.900 347.900 80.081   4.1043  109.765  4.1043  4.08   -0.87  -1.08 0.48   -15.28192      3.016042 
1 1 1 -7  7  11 o 289.224 2.5182 279.648 207.400 207.400 784.297  20.569  891.008  20.569  -2.47  -1.28  -0.26 -0.37  -18.44781      5.036485 
1 1 1 -7  7  12 f 382.939 3.1813 373.494 324.000 324.000 1459.55  34.457  1474.96  34.457  0.15   -0.11  -0.06 0.19   -2.012726      6.362607 
1 1 1 -7  7  13 o 402.746 3.2792 392.321 156.700 156.700 1544.11  37.320  1703.84  37.320  -3.12  1.34   -0.49 0.52   -19.83041      6.558319 
1 1 1 -7  7  14 o 232.282 2.9717 218.903 137.400 137.400 526.683  19.519  553.122  19.519  -0.47  0.43   -0.02 0.28   -5.691177      5.943312 
1 1 1 -7  7  15 o 473.497 4.3406 461.866 124.500 124.500 2218.26  58.128  2271.33  58.128  -0.41  0.60   0.19  0.50   -5.603943      8.681118 
1 1 1 -7  7  16 o 587.174 4.6093 572.409 354.600 354.600 3455.84  76.549  3450.17  76.549  0.03   -0.00  -0.16 0.03   0.4835815      9.218503 
1 1 1 -7  7  17 o 418.633 3.4022 407.769 196.300 196.300 1722.46  40.279  1786.22  40.279  -0.63  -0.18  -0.16 -0.10  -7.615204      6.804332 
1 1 1 -7  7  18 o 192.833 1.9068 186.142 282.300 282.300 333.496  10.356  412.527  10.356  1.05   -4.81  0.90  0.42   -20.49214      3.813657 
1 1 1 -7  7  19 o 86.725  1.4622 68.941  72.000  72.000  80.940   3.5793  69.725   3.5793  0.37   1.13   0.43  -0.31  6.465897       2.924443 
1 1 1 -7  7  20 o 112.397 1.6371 87.574  149.000 149.000 147.515  5.1542  106.854  5.1542  -6.67  4.01   -0.88 1.66   18.08810       3.274270 
1 1 1 -7  7  21 o 450.443 4.3418 439.075 28.500  28.500  2005.89  55.312  2061.16  55.312  0.61   0.33   -0.18 -0.28  -6.134491      8.683530 
1 1 1 -7  7  22 o 86.394  1.8068 78.299  242.800 242.800 84.042   4.3906  65.859   4.3906  -1.48  -2.87  0.59  -0.82  10.52323       3.613638 
1 1 1 -7  7  23 o 340.459 3.1473 332.248 219.000 219.000 1176.73  30.305  1145.14  30.305  -1.18  -0.96  -0.39 -1.84  4.639801       6.294502 
1 1 1 -7  7  24 o 141.340 1.8820 132.874 144.000 144.000 179.443  7.4927  221.440  7.4927  -4.95  3.60   -0.58 1.78   -14.85675      3.764056 
1 1 1 -7  7  25 o 133.003 1.9045 129.277 354.500 354.500 168.752  7.1586  185.503  7.1586  1.26   -0.12  -0.44 0.09   -6.297272      3.809054 
1 1 1 -7  7  26 f 106.530 1.8310 101.675 191.900 191.900 100.555  5.4883  127.376  5.4883  -5.40  -1.14  -1.91 -0.84  -12.58846      3.662052 
1 1 1 -7  7  27 o 125.782 2.0927 119.899 66.700  66.700  159.828  7.4450  156.917  7.4450  0.11   0.26   0.53  -0.56  1.157219       4.185464 
1 1 1 -7  7  28 o 114.062 1.8792 106.799 243.600 243.600 126.946  6.0610  133.532  6.0610  -0.16  -0.31  0.11  -0.14  -2.887001      3.758302 
1 1 1 -7  7  29 o 197.517 2.1210 191.977 22.700  22.700  412.718  11.836  369.098  11.836  2.55   1.07   -0.57 -0.57  11.04204       4.242083 
1 1 1 -7  7  30 o 259.434 2.5235 252.808 5.6000  5.6000  669.378  18.517  679.305  18.517  0.28   0.03   -0.31 -0.06  -1.913116      5.047026 
1 1 1 -7  7  31 o 202.865 2.2664 197.605 178.800 178.800 384.274  12.981  441.018  12.981  -2.37  0.05   -0.39 0.02   -13.98564      4.532723 
1 1 1 -7  7  32 o 213.160 2.3672 207.885 3.6000  3.6000  445.791  14.269  464.546  14.269  0.48   0.03   -0.17 -0.02  -4.399414      4.734322 
1 1 1 -7  7  33 o 77.589  2.9147 71.215  174.700 174.700 61.850   6.3950  58.892   6.3950  -0.04  0.00   -0.01 0.00   1.906784       5.829444 
1 1 1 -7  7  34 o 157.857 2.5012 153.805 18.300  18.300  247.592  11.167  251.792  11.167  0.09   0.03   -0.07 -0.05  -1.330231      5.002488 
1 1 1 -7  7  35 o 261.522 2.9042 255.020 21.700  21.700  667.230  21.476  705.076  21.476  0.97   0.39   -0.28 -0.27  -7.235596      5.808344 
1 1 1 -7  7  36 o 280.632 3.1413 273.629 38.600  38.600  752.847  24.912  829.635  24.912  1.25   1.00   -0.06 -0.27  -13.68130      6.282655 
1 1 1 -7  7  37 o 75.023  4.0173 71.687  43.500  43.500  46.101   8.3994  68.436   8.3994  0.82   0.78   -0.01 -0.15  -14.88535      8.034576 
1 1 1 -7  7  38 o 47.193  8.9701 41.077  0.0000  0.0000  23.480   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  7  39 o 50.018  12.286 45.820  0.0000  0.0000  27.298   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  7  40 o 31.606  13.277 28.118  0.0000  0.0000  3.1021   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  7  41 o 41.300  15.102 32.658  0.0000  0.0000  16.513   16.274  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  7  42 o 98.931  10.155 96.425  0.0000  0.0000  102.845  20.092  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  7  43 o 67.271  14.462 61.096  0.0000  0.0000  52.449   18.899  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  7  44 o 141.864 7.1991 138.270 0.0000  0.0000  208.316  20.426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  7  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  7  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  7  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  8  1  o 281.707 2.7438 275.379 332.500 332.500 812.359  21.858  775.659  21.858  1.40   -0.73  -0.65 0.93   6.513824       5.487534 
1 1 1 -7  8  2  f 395.117 3.6581 385.285 53.700  53.700  1631.78  40.852  1494.29  40.852  2.43   3.31   0.42  -1.33  17.39902       7.316206 
1 1 1 -7  8  3  o 247.825 2.4121 239.868 288.800 288.800 642.987  16.894  586.386  16.894  0.76   -2.22  0.58  0.45   11.41954       4.824220 
1 1 1 -7  8  4  o 443.801 5.4563 432.078 103.200 103.200 2004.46  68.484  1941.27  68.484  -0.28  1.20   1.17  0.58   7.118805       10.91259 
1 1 1 -7  8  5  f 357.548 3.2903 349.734 191.500 191.500 1317.28  33.264  1241.59  33.264  -2.53  -0.51  -1.33 -0.56  10.58466       6.580576 
1 1 1 -7  8  6  o 285.833 2.8670 276.811 159.100 159.100 868.006  23.146  768.262  23.146  -4.16  1.59   -1.06 0.95   17.44785       5.734017 
1 1 1 -7  8  7  o 452.115 4.2951 440.704 346.300 346.300 1913.02  54.835  2183.81  54.835  4.26   -1.04  -0.61 0.32   -29.94666      8.590299 
1 1 1 -7  8  8  o 224.554 2.4796 214.625 277.500 277.500 506.162  15.749  502.678  15.749  0.03   -0.20  1.27  0.34   0.7757263      4.959268 
1 1 1 -7  8  9  o 281.729 2.5029 273.266 196.000 196.000 734.855  19.901  855.406  19.901  -3.31  -0.95  -0.44 -0.27  -21.39484      5.005715 
1 1 1 -7  8  10 o 206.611 1.7459 198.791 318.700 318.700 493.037  10.118  365.614  10.118  11.23  -9.86  -0.51 3.87   30.83661       3.491704 
1 1 1 -7  8  11 o 352.872 2.7744 344.051 1.1000  1.1000  1286.45  27.680  1205.65  27.680  2.41   0.05   -0.94 -0.04  11.44849       5.548878 
1 1 1 -7  8  12 o 91.509  1.3514 78.872  174.600 174.600 75.356   3.4839  92.585   3.4839  -1.87  0.18   -0.61 0.11   -9.413467      2.702739 
1 1 1 -7  8  13 f 249.112 2.1878 238.722 277.200 277.200 618.934  15.415  622.608  15.415  0.00   -0.04  0.05  0.01   -0.7375641     4.375541 
1 1 1 -7  8  14 o 378.815 3.5811 369.103 123.500 123.500 1437.55  38.370  1435.21  38.370  -0.02  0.02   0.09  0.20   0.3086548      7.162292 
1 1 1 -7  8  15 f 205.191 1.8438 197.104 125.900 125.900 442.879  10.690  399.975  10.690  -1.19  1.64   0.20  0.61   10.45461       3.687517 
1 1 1 -7  8  16 o 77.521  1.5879 60.866  2.0000  2.0000  49.394   3.4361  71.872   3.4361  1.75   0.06   -0.23 -0.02  -14.49803      3.175707 
1 1 1 -7  8  17 o 428.223 3.4610 417.478 296.400 296.400 1774.67  41.902  1897.94  41.902  0.75   -1.51  0.21  0.28   -14.39334      6.921985 
1 1 1 -7  8  18 o 87.490  1.8129 19.374  209.200 209.200 77.122   4.4861  76.024   4.4861  -0.14  -0.08  -0.37 -0.60  0.6273041      3.625763 
1 1 1 -7  8  19 o 351.679 2.9603 342.695 196.900 196.900 1245.98  29.446  1230.04  29.446  -0.25  -0.08  -0.18 -0.12  2.266266       5.920627 
1 1 1 -7  8  20 o 332.749 2.8552 324.343 176.100 176.100 1129.53  26.869  1087.54  26.869  -0.96  0.07   -0.36 0.05   6.310669       5.710479 
1 1 1 -7  8  21 o 108.674 1.5483 98.250  89.000  89.000  102.273  4.7247  135.155  4.7247  0.13   6.92   2.07  -0.08  -15.12874      3.096652 
1 1 1 -7  8  22 o 150.793 1.7124 142.808 230.800 230.800 222.060  7.3018  232.989  7.3018  -0.46  -0.56  0.08  -0.40  -3.623795      3.424731 
1 1 1 -7  8  23 o 235.296 2.4239 230.090 131.300 131.300 549.495  16.131  558.992  16.131  -0.54  0.62   0.29  2.20   -2.018097      4.847703 
1 1 1 -7  8  24 f 316.603 2.8658 308.087 20.400  20.400  1065.58  25.628  944.555  25.628  4.49   1.67   -0.75 -0.65  19.11359       5.731598 
1 1 1 -7  8  25 o 245.976 2.4009 240.103 202.600 202.600 603.662  16.703  607.957  16.703  -0.18  -0.08  -0.49 -0.49  -0.8731079     4.801759 
1 1 1 -7  8  26 o 114.529 1.9742 106.252 243.100 243.100 131.098  6.3950  131.480  6.3950  -0.00  -0.01  0.01  -0.01  -0.1666870     3.948327 
1 1 1 -7  8  27 o 161.617 2.0258 155.447 289.200 289.200 231.223  9.2107  293.599  9.2107  2.51   -7.23  1.53  1.21   -19.29730      4.051506 
1 1 1 -7  8  28 o 42.148  4.7240 26.879  189.200 189.200 17.992   5.6314  17.753   5.6314  -0.03  -0.00  -0.30 -0.10  0.2830734      9.447913 
1 1 1 -7  8  29 o 233.857 2.4140 227.863 138.000 138.000 585.670  15.940  511.268  15.940  -2.67  2.40   -0.08 0.72   15.90756       4.828063 
1 1 1 -7  8  30 o 104.958 2.3662 99.307  39.300  39.300  94.732   6.9677  127.137  6.9677  1.19   0.98   -0.03 -0.14  -15.43697      4.732453 
1 1 1 -7  8  31 o 143.429 2.2266 139.108 269.500 269.500 219.006  9.0199  193.426  9.0199  -0.01  -1.43  0.34  -0.01  8.917358       4.453258 
1 1 1 -7  8  32 o 223.423 2.4350 217.800 149.400 149.400 471.037  15.367  530.071  15.367  -0.98  0.58   -0.05 0.09   -13.21144      4.869912 
1 1 1 -7  8  33 o 143.214 2.3213 139.458 265.400 265.400 209.175  9.4016  201.777  9.4016  -0.03  -0.43  0.43  -0.07  2.582565       4.642530 
1 1 1 -7  8  34 o 93.586  3.1083 86.791  258.600 258.600 101.271  8.1608  75.452   8.1608  -0.04  -0.21  0.00  -0.00  13.79407       6.216523 
1 1 1 -7  8  35 o 93.030  3.2150 85.065  186.200 186.200 92.442   8.4472  81.560   8.4472  -0.38  -0.04  -0.09 -0.02  5.848167       6.430078 
1 1 1 -7  8  36 o 97.345  3.3008 91.534  347.900 347.900 88.003   9.0676  102.798  9.0676  0.07   -0.01  -0.00 0.00   -7.598991      6.601690 
1 1 1 -7  8  37 o 160.690 2.8903 156.677 248.600 248.600 246.590  13.124  272.552  13.124  -0.25  -0.62  0.09  -0.09  -8.078262      5.780673 
1 1 1 -7  8  38 o 60.567  6.6582 56.842  0.0000  0.0000  37.225   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  8  39 o 86.983  8.4219 82.997  0.0000  0.0000  77.743   14.651  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  8  40 o 47.443  12.893 41.274  0.0000  0.0000  24.960   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  8  41 o 41.633  15.213 30.451  0.0000  0.0000  17.228   16.513  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  8  42 o 29.323  12.479 18.261  0.0000  0.0000  2.1953   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  8  43 o 100.239 9.9982 96.979  0.0000  0.0000  106.997  20.044  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  8  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  8  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  8  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  9  1  o 183.038 1.9823 137.520 34.700  34.700  342.611  10.261  327.673  10.261  0.12   0.09   -0.01 -0.02  4.080490       3.964616 
1 1 1 -7  9  2  o 105.649 1.4538 102.272 165.800 165.800 114.729  4.3429  108.572  4.3429  -1.35  0.34   -3.11 1.69   2.913628       2.907528 
1 1 1 -7  9  3  o 189.243 2.1820 178.546 130.300 130.300 390.812  11.645  327.053  11.645  -2.02  2.39   0.10  0.63   16.84587       4.363978 
1 1 1 -7  9  4  o 399.687 4.0105 389.564 186.900 186.900 1604.34  45.338  1593.46  45.338  -0.06  -0.01  -0.05 -0.01  1.361206       8.020998 
1 1 1 -7  9  5  o 299.766 2.9909 291.857 341.500 341.500 860.656  25.341  938.255  25.341  1.31   -0.44  -0.20 0.15   -12.94333      5.981884 
1 1 1 -7  9  6  o 421.618 4.1062 409.531 137.700 137.700 1624.48  48.822  1941.13  48.822  -6.81  6.19   -0.17 1.82   -37.55167      8.212416 
1 1 1 -7  9  7  o 438.845 4.1375 427.326 125.400 125.400 1896.32  51.351  1959.45  51.351  -0.42  0.59   0.10  0.30   -7.193787      8.274991 
1 1 1 -7  9  8  o 205.238 2.6163 191.727 140.100 140.100 365.566  15.081  481.202  15.081  -7.79  6.52   -0.47 2.62   -28.17108      5.232667 
1 1 1 -7  9  9  o 391.461 3.7058 381.210 0.3000  0.3000  1608.59  40.995  1460.79  40.995  3.39   0.02   -0.88 -0.01  18.87820       7.411502 
1 1 1 -7  9  10 o 518.851 4.9658 505.872 94.300  94.300  2703.04  72.875  2690.40  72.875  -0.01  0.07   0.14  0.02   1.218689       9.931620 
1 1 1 -7  9  11 o 124.542 1.8503 114.090 64.900  64.900  183.594  6.4428  129.094  6.4428  2.19   4.68   0.61  -0.73  21.88049       3.700604 
1 1 1 -7  9  12 o 358.805 3.0195 350.361 133.400 133.400 1376.74  30.591  1202.93  30.591  -5.25  5.56   0.13  2.26   24.22089       6.038999 
1 1 1 -7  9  13 o 235.208 2.2612 222.356 355.400 355.400 530.310  15.033  577.127  15.033  2.41   -0.20  -1.09 0.18   -9.952347      4.522449 
1 1 1 -7  9  14 o 182.803 1.7455 171.456 344.700 344.700 293.694  8.9721  377.450  8.9721  5.45   -1.49  -0.87 0.52   -22.90871      3.491047 
1 1 1 -7  9  15 o 374.392 3.1728 367.594 36.500  36.500  1400.94  33.598  1405.23  33.598  0.18   0.13   -0.77 -2.54  -0.5736084     6.345549 
1 1 1 -7  9  16 o 228.962 2.0855 216.047 102.900 102.900 522.865  13.506  526.110  13.506  -0.01  0.05   0.07  0.03   -0.7086945     4.171061 
1 1 1 -7  9  17 o 176.516 1.7111 166.426 276.300 276.300 313.404  8.5426  309.968  8.5426  0.02   -0.20  0.45  0.10   0.9733276      3.422126 
1 1 1 -7  9  18 o 329.260 2.8092 321.335 200.700 200.700 1053.03  26.153  1118.03  26.153  -1.60  -0.60  -0.35 -0.31  -9.870605      5.618365 
1 1 1 -7  9  19 o 335.826 3.0629 326.908 189.000 189.000 1036.38  29.016  1226.37  29.016  -8.46  -1.34  -1.48 -0.48  -28.28687      6.125860 
1 1 1 -7  9  20 o 188.297 1.9804 183.718 178.000 178.000 352.299  10.547  357.263  10.547  -0.23  0.01   -0.35 0.02   -1.317963      3.960766 
1 1 1 -7  9  21 f 29.203  3.6052 17.814  181.600 181.600 3.9611   2.7680  14.794   2.7680  -2.82  -0.08  -0.48 -0.03  -18.47714      7.210457 
1 1 1 -7  9  22 o 146.772 2.1223 142.581 113.800 113.800 195.907  8.7812  236.282  8.7812  -1.30  2.95   0.45  0.49   -13.75415      4.244505 
1 1 1 -7  9  23 o 279.989 2.4469 272.870 165.600 165.600 796.897  19.376  773.130  19.376  -0.76  0.19   -0.40 0.22   4.244202       4.893794 
1 1 1 -7  9  24 o 124.572 1.6821 117.827 297.600 297.600 165.316  5.9178  145.558  5.9178  0.34   -0.65  0.05  0.08   7.930283       3.364226 
1 1 1 -7  9  25 o 271.142 2.5953 264.683 143.900 143.900 749.888  19.901  723.068  19.901  -1.59  1.16   -0.72 2.26   4.945923       5.190578 
1 1 1 -7  9  26 o 125.044 1.8960 117.790 121.700 121.700 172.332  6.6814  141.454  6.6814  -0.95  1.54   0.11  0.23   12.34660       3.792055 
1 1 1 -7  9  27 o 154.003 2.0738 149.772 307.600 307.600 222.871  9.0199  252.508  9.0199  1.43   -1.85  0.19  0.72   -9.622070      4.147536 
1 1 1 -7  9  28 o 127.386 1.9304 122.243 186.800 186.800 181.924  6.9200  144.079  6.9200  -2.39  -0.29  -0.31 -0.07  14.85452       3.860864 
1 1 1 -7  9  29 f 137.433 2.2010 133.462 318.700 318.700 216.047  8.4949  164.028  8.4949  3.59   -3.15  -0.11 0.83   18.92529       4.401918 
1 1 1 -7  9  30 o 79.690  3.1373 72.730  61.300  61.300  54.787   7.0154  73.256   7.0154  0.65   1.19   0.13  -0.21  -11.58810      6.274519 
1 1 1 -7  9  31 o 186.231 2.5844 181.285 136.500 136.500 311.113  13.554  386.040  13.554  -4.50  4.28   -0.07 1.43   -20.11665      5.168815 
1 1 1 -7  9  32 o 229.652 2.5790 223.843 204.200 204.200 523.247  16.751  533.937  16.751  -0.08  -0.04  -0.02 -0.02  -2.327484      5.157936 
1 1 1 -7  9  33 o 101.819 3.6398 98.307  332.800 332.800 123.605  10.356  86.381   10.356  0.58   -0.30  -0.02 0.02   18.27996       7.279675 
1 1 1 -7  9  34 o 43.802  10.295 20.827  0.0000  0.0000  20.378   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  9  35 o 120.375 2.7959 117.057 319.300 319.300 134.296  9.4971  157.060  9.4971  0.55   -0.47  -0.02 0.11   -9.455612      5.591706 
1 1 1 -7  9  36 o 137.207 2.7198 133.655 77.300  77.300  197.625  10.547  180.636  10.547  0.07   0.31   0.04  -0.02  6.191284       5.439641 
1 1 1 -7  9  37 o 195.674 3.0009 190.715 116.800 116.800 389.142  16.608  381.268  16.608  -0.02  0.05   0.01  0.01   2.012131       6.001844 
1 1 1 -7  9  38 o 42.532  10.759 34.643  0.0000  0.0000  19.615   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  9  39 o 32.426  13.146 28.848  0.0000  0.0000  6.0132   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  9  40 o 66.378  12.749 59.731  0.0000  0.0000  48.869   16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  9  41 o 73.932  9.0695 71.038  0.0000  0.0000  57.269   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  9  42 o 81.090  10.888 74.110  0.0000  0.0000  70.727   17.658  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  9  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  9  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  9  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  10 1  o 407.644 4.1860 397.151 249.500 249.500 1711.34  48.249  1616.80  48.249  -0.39  -1.05  0.22  -0.19  11.59610       8.371904 
1 1 1 -7  10 2  o 118.117 1.5560 107.770 4.4000  4.4000  171.568  5.1065  110.815  5.1065  9.13   0.70   -2.00 -0.31  25.71724       3.111937 
1 1 1 -7  10 3  o 264.248 2.8234 253.074 297.700 297.700 758.765  21.046  641.030  21.046  3.25   -6.20  1.21  1.75   22.27745       5.646869 
1 1 1 -7  10 4  o 126.105 1.7620 108.607 13.900  13.900  189.894  6.2041  130.955  6.2041  9.45   2.33   -2.55 -1.34  23.36913       3.523989 
1 1 1 -7  10 5  o 262.780 2.7418 255.779 114.800 114.800 686.606  20.378  695.244  20.378  -0.09  0.19   0.23  0.27   -1.643585      5.483575 
1 1 1 -7  10 6  o 94.100  1.5442 76.869  190.100 190.100 83.231   4.1043  94.064   4.1043  -0.74  -0.13  -0.26 -0.09  -5.756302      3.088447 
1 1 1 -7  10 7  o 334.624 3.4810 326.711 101.100 101.100 1162.42  32.930  1080.00  32.930  -0.35  1.77   0.51  0.21   12.31522       6.962020 
1 1 1 -7  10 8  o 373.991 3.5959 364.390 42.600  42.600  1383.71  38.036  1416.83  38.036  0.23   0.21   -0.01 -0.13  -4.428009      7.191886 
1 1 1 -7  10 9  o 152.070 1.7085 139.774 98.900  98.900  262.483  7.3018  202.111  7.3018  -0.96  6.08   1.51  0.49   19.84967       3.417010 
1 1 1 -7  10 10 o 201.643 2.1363 181.490 14.800  14.800  384.083  12.170  430.089  12.170  2.73   0.72   -0.97 -0.55  -11.40779      4.272689 
1 1 1 -7  10 11 o 462.761 4.3960 450.837 162.500 162.500 2227.33  57.508  2064.78  57.508  -1.22  0.39   -0.14 0.10   17.56293       8.791991 
1 1 1 -7  10 12 o 57.346  1.7539 47.292  2.4000  2.4000  27.680   2.8157  38.561   2.8157  5.41   0.22   -3.41 -0.28  -9.487270      3.507808 
1 1 1 -7  10 13 o 435.352 3.5814 424.626 241.000 241.000 1920.99  44.097  1875.08  44.097  -0.38  -0.68  0.23  -0.37  5.272797       7.162725 
1 1 1 -7  10 14 f 506.579 4.0909 493.740 8.2000  8.2000  2516.97  58.605  2625.68  58.605  0.61   0.09   -0.08 -0.02  -10.73041      8.181766 
1 1 1 -7  10 15 o 286.304 2.7170 278.906 170.400 170.400 811.500  22.001  829.492  22.001  -0.87  0.15   -1.12 0.39   -3.142120      5.433955 
1 1 1 -7  10 16 o 211.064 1.9021 204.927 352.000 352.000 492.608  11.311  401.169  11.311  10.51  -1.48  -2.57 0.74   21.66148       3.804277 
1 1 1 -7  10 17 o 304.402 2.5806 297.509 198.900 198.900 876.023  22.192  980.539  22.192  -7.18  -2.46  -2.19 -1.70  -17.16733      5.161137 
1 1 1 -7  10 18 o 304.294 2.6025 296.318 170.900 170.900 885.950  22.383  968.894  22.383  -4.13  0.66   -1.28 0.42   -13.62897      5.205088 
1 1 1 -7  10 19 o 113.940 2.1779 106.726 141.700 141.700 134.677  7.0154  125.276  7.0154  -0.14  0.11   -0.01 0.02   4.125702       4.355886 
1 1 1 -7  10 20 o 28.351  3.3675 21.550  160.200 160.200 13.172   2.4817  4.2952   2.4817  -1.50  0.54   -0.15 0.12   15.83876       6.735039 
1 1 1 -7  10 21 o 135.237 1.6942 130.675 208.600 208.600 206.502  6.4428  160.926  6.4428  -8.89  -4.84  -2.03 -3.14  16.85063       3.388376 
1 1 1 -7  10 22 o 204.425 2.0569 198.418 140.300 140.300 437.916  11.883  399.116  11.883  -2.30  1.91   -0.21 1.15   9.489975       4.113768 
1 1 1 -7  10 23 o 88.477  1.6806 77.891  216.000 216.000 83.279   4.1997  73.543   4.1997  -1.49  -1.08  -0.39 -1.19  5.501854       3.361296 
1 1 1 -7  10 24 o 371.009 3.1881 361.534 82.200  82.200  1383.19  33.455  1377.27  33.455  0.01   0.10   0.27  -0.08  0.7975464      6.376129 
1 1 1 -7  10 25 o 160.502 1.9898 155.848 241.400 241.400 242.057  9.0199  274.223  9.0199  -0.65  -1.20  0.12  -0.19  -10.02045      3.979589 
1 1 1 -7  10 26 o 232.447 2.3229 226.518 159.800 159.800 537.564  15.272  544.818  15.272  -0.11  0.04   -0.06 0.05   -1.560364      4.645751 
1 1 1 -7  10 27 o 198.707 2.0870 193.673 235.600 235.600 359.840  11.692  432.523  11.692  -2.30  -3.35  0.23  -0.59  -18.28917      4.174028 
1 1 1 -7  10 28 o 138.165 2.2479 134.357 91.400  91.400  185.026  8.7812  197.434  8.7812  -0.02  0.90   0.53  0.03   -4.490372      4.495868 
1 1 1 -7  10 29 o 117.749 2.5013 112.077 173.200 173.200 118.308  8.2563  161.164  8.2563  -2.40  0.29   -0.25 0.06   -18.19807      5.002693 
1 1 1 -7  10 30 o 268.270 2.8265 261.377 113.300 113.300 687.227  21.428  756.618  21.428  -0.62  1.45   0.17  0.18   -12.93301      5.652952 
1 1 1 -7  10 31 o 106.543 2.7404 101.629 315.900 315.900 128.664  8.2085  99.886   8.2085  1.32   -1.28  -0.01 0.33   13.50511       5.480786 
1 1 1 -7  10 32 o 57.653  4.7253 50.459  227.900 227.900 25.055   7.4927  43.190   7.4927  -0.29  -0.33  0.00  -0.03  -15.72794      9.450662 
1 1 1 -7  10 33 o 137.769 2.9134 134.278 10.800  10.800  172.141  11.311  209.795  11.311  0.63   0.12   -0.04 -0.02  -13.66576      5.826703 
1 1 1 -7  10 34 o 151.586 2.8228 147.801 311.100 311.100 212.802  12.074  249.358  12.074  0.80   -0.92  0.03  0.18   -12.05804      5.645665 
1 1 1 -7  10 35 o 92.525  5.7769 89.365  0.0000  0.0000  86.428   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  10 36 o 149.341 3.0500 145.582 346.000 346.000 194.523  12.790  256.517  12.790  1.00   -0.25  -0.04 0.02   -20.75577      6.099974 
1 1 1 -7  10 37 o 81.862  6.2379 77.722  0.0000  0.0000  68.055   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  10 38 o 27.831  12.146 11.168  0.0000  0.0000  -1.0022  12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  10 39 o 45.379  16.599 40.862  0.0000  0.0000  21.189   19.662  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  10 40 o 157.551 7.2699 153.564 0.0000  0.0000  255.944  22.908  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  10 41 o 52.482  11.949 38.587  0.0000  0.0000  31.068   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  10 42 f 87.141  10.241 83.325  0.0000  0.0000  81.322   17.849  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  10 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  10 44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  11 1  o 301.588 3.2345 295.819 334.000 334.000 932.767  27.585  888.288  27.585  2.49   -1.21  -2.09 2.67   7.374084       6.468946 
1 1 1 -7  11 2  o 403.382 4.1285 393.001 218.400 218.400 1621.33  47.104  1637.94  47.104  -0.11  -0.09  -0.03 -0.13  -2.058594      8.257089 
1 1 1 -7  11 3  o 220.596 2.4108 210.781 225.000 225.000 467.553  15.033  506.591  15.033  -1.23  -1.23  0.00  -0.75  -8.848373      4.821676 
1 1 1 -7  11 4  o 305.892 3.2017 297.439 101.200 101.200 979.203  27.680  894.874  27.680  -0.41  2.06   0.51  0.21   13.78403       6.403442 
1 1 1 -7  11 5  o 119.376 1.7157 114.108 139.400 139.400 184.310  5.6314  106.138  5.6314  -8.93  7.65   -0.33 2.10   32.74182       3.431446 
1 1 1 -7  11 6  o 192.794 2.0714 181.065 206.900 206.900 405.034  11.263  340.082  11.263  -2.61  -1.32  -0.21 -0.29  16.84508       4.142721 
1 1 1 -7  11 7  o 134.190 1.6242 124.836 187.400 187.400 209.222  6.1087  153.194  6.1087  -9.84  -1.28  -2.22 -0.59  20.87634       3.248307 
1 1 1 -7  11 8  o 246.350 2.4560 239.318 59.100  59.100  568.060  17.085  647.807  17.085  3.01   5.03   0.84  -1.57  -16.18567      4.911975 
1 1 1 -7  11 9  o 339.299 3.2774 330.612 268.600 268.600 1168.71  31.450  1136.60  31.450  -0.01  -0.34  0.09  -0.00  4.733002       6.554759 
1 1 1 -7  11 10 f 107.074 1.4026 96.895  193.600 193.600 116.494  4.2474  112.867  4.2474  -0.36  -0.09  -0.41 -0.21  1.693703       2.805236 
1 1 1 -7  11 11 o 120.858 1.5530 114.713 24.200  24.200  157.442  5.2974  135.202  5.2974  2.86   1.29   -0.77 -0.86  9.200615       3.106085 
1 1 1 -7  11 12 o 189.424 2.0079 174.708 239.900 239.900 334.212  10.738  384.704  10.738  -1.87  -3.23  0.45  -0.79  -13.32784      4.015849 
1 1 1 -7  11 13 o 188.506 2.3553 181.958 187.400 187.400 342.563  12.551  368.955  12.551  -1.27  -0.17  -0.42 -0.11  -7.000168      4.710623 
1 1 1 -7  11 14 o 171.085 1.9280 166.022 9.6000  9.6000  336.216  9.2585  252.508  9.2585  11.98  2.04   -2.62 -0.92  24.46381       3.856062 
1 1 1 -7  11 15 o 186.686 1.9263 181.470 265.800 265.800 362.894  10.165  334.832  10.165  -0.12  -1.62  0.52  -0.08  7.515778       3.852612 
1 1 1 -7  11 16 o 273.944 2.3410 267.656 350.900 350.900 769.073  18.135  733.471  18.135  1.82   -0.29  -1.00 0.33   6.498108       4.682055 
1 1 1 -7  11 17 o 21.635  3.4791 16.794  34.900  34.900  -3.1498  2.9589  10.356   2.9589  2.16   1.51   -0.11 -0.29  -21.02372      6.958282 
1 1 1 -7  11 18 o 403.945 3.3466 393.705 353.400 353.400 1595.89  38.227  1676.07  38.227  1.40   -0.16  -0.37 0.09   -9.924164      6.693151 
1 1 1 -7  11 19 o 177.375 1.7799 171.952 340.300 340.300 302.714  8.9244  327.196  8.9244  1.10   -0.39  -0.24 0.19   -6.901352      3.559749 
1 1 1 -7  11 20 o 82.689  1.4727 77.950  182.200 182.200 89.292   3.3407  50.301   3.3407  -11.60 -0.45  -2.53 -0.20  23.57662       2.945499 
1 1 1 -7  11 21 o 151.543 1.7824 145.797 263.900 263.900 221.535  7.6359  238.286  7.6359  -0.04  -0.36  0.05  -0.01  -5.526871      3.564703 
1 1 1 -7  11 22 o 96.487  1.6862 90.351  42.500  42.500  83.326   4.5815  103.561  4.5815  1.20   1.10   -0.02 -0.27  -10.48582      3.372465 
1 1 1 -7  11 23 f 269.664 2.8658 262.751 58.900  58.900  736.144  21.858  721.540  21.858  0.17   0.28   0.11  -0.22  2.707733       5.731678 
1 1 1 -7  11 24 o 156.303 2.1010 152.177 181.200 181.200 200.346  9.1630  293.312  9.1630  -6.60  -0.14  -0.63 -0.03  -29.73923      4.202056 
1 1 1 -7  11 25 o 185.077 2.1333 180.809 253.000 253.000 342.802  11.167  343.184  11.167  -0.01  -0.02  0.53  -0.36  -0.1031342     4.266638 
1 1 1 -7  11 26 o 241.408 2.3864 235.292 187.000 187.000 550.545  16.274  617.931  16.274  -2.32  -0.28  -0.38 -0.09  -13.95695      4.772756 
1 1 1 -7  11 27 o 201.447 2.3453 196.378 351.600 351.600 407.182  13.363  405.750  13.363  0.03   -0.00  -0.09 0.03   0.3553467      4.690525 
1 1 1 -7  11 28 f 270.436 2.6388 263.493 77.000  77.000  677.634  20.140  790.549  20.140  0.60   2.59   0.22  -0.11  -20.87650      5.277657 
1 1 1 -7  11 29 o 136.057 2.2718 132.100 109.200 109.200 153.767  8.6381  220.056  8.6381  -2.03  5.82   0.78  0.62   -24.36063      4.543682 
1 1 1 -7  11 30 o 94.567  2.5611 89.986  37.500  37.500  80.892   6.8245  98.837   6.8245  0.99   0.76   -0.08 -0.28  -9.487617      5.122245 
1 1 1 -7  11 31 o 50.749  7.5702 34.003  0.0000  0.0000  26.057   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  11 32 o 125.521 2.7541 122.099 293.400 293.400 141.645  9.7357  175.481  9.7357  0.87   -2.00  0.32  0.34   -13.47838      5.508265 
1 1 1 -7  11 33 o 86.858  3.5849 82.790  323.700 323.700 51.542   8.3994  105.041  8.3994  3.33   -2.45  -0.12 0.40   -30.79649      7.169864 
1 1 1 -7  11 34 o 59.636  6.5621 28.847  0.0000  0.0000  36.032   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  11 35 o 35.562  10.202 27.180  0.0000  0.0000  13.458   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  11 36 o 168.147 3.2044 163.878 176.500 176.500 270.500  15.224  300.184  15.224  -0.56  0.03   -0.08 0.01   -8.826904      6.408742 
1 1 1 -7  11 37 o 161.493 5.6444 157.402 0.0000  0.0000  264.582  18.231  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  11 38 o 69.145  10.767 65.097  0.0000  0.0000  50.540   14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  11 39 o 45.813  15.518 36.867  0.0000  0.0000  23.719   16.942  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  11 40 o 26.042  12.520 4.3514  0.0000  0.0000  -22.5735 19.042  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  11 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  11 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  11 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  12 1  f 65.254  1.3572 56.134  122.500 122.500 49.585   2.4817  36.127   2.4817  -1.90  2.99   0.47  1.00   10.31211       2.714487 
1 1 1 -7  12 2  o 159.117 1.9044 153.332 251.400 251.400 230.173  8.5426  277.516  8.5426  -1.22  -3.62  0.58  -0.44  -14.87656      3.808751 
1 1 1 -7  12 3  o 317.765 3.4621 310.002 8.9000  8.9000  1005.07  31.116  1017.38  31.116  0.38   0.06   -0.75 -0.24  -1.937408      6.924203 
1 1 1 -7  12 4  o 160.902 1.9417 140.254 150.600 150.600 271.550  8.8290  246.781  8.8290  -0.74  0.42   -0.07 0.12   7.696838       3.883337 
1 1 1 -7  12 5  o 323.554 3.3871 314.480 29.800  29.800  967.606  30.925  1132.54  30.925  5.67   3.25   -0.63 -1.08  -25.48795      6.774258 
1 1 1 -7  12 6  o 291.026 3.1599 284.037 68.800  68.800  840.707  26.010  855.597  26.010  0.18   0.46   0.48  -0.44  -2.558197      6.319758 
1 1 1 -7  12 7  o 268.872 2.6985 262.081 61.300  61.300  723.783  20.521  723.593  20.521  0.00   0.00   0.02  -0.04  0.3549194E-01  5.396906 
1 1 1 -7  12 8  o 156.088 1.7836 148.380 309.700 309.700 244.443  7.8745  243.059  7.8745  0.07   -0.08  0.12  0.64   0.4433289      3.567288 
1 1 1 -7  12 9  o 164.197 1.8839 159.222 214.400 214.400 251.506  8.7335  288.635  8.7335  -5.20  -3.56  -1.24 -3.20  -11.30634      3.767738 
1 1 1 -7  12 10 o 224.906 2.2891 218.530 230.700 230.700 489.649  14.556  523.104  14.556  -0.93  -1.13  0.10  -0.48  -7.437454      4.578246 
1 1 1 -7  12 11 o 198.049 2.2000 192.706 184.400 184.400 373.823  12.313  411.716  12.313  -2.63  -0.20  -0.93 -0.14  -9.566528      4.399961 
1 1 1 -7  12 12 o 82.540  1.4127 76.910  129.600 129.600 72.588   3.2930  63.855   3.2930  -1.23  1.48   0.23  1.24   5.290474       2.825379 
1 1 1 -7  12 13 o 150.036 1.8817 146.818 264.400 264.400 241.627  7.9699  209.461  7.9699  -0.41  -4.13  1.63  -0.32  10.71944       3.763353 
1 1 1 -7  12 14 o 253.428 2.6983 246.935 357.300 357.300 615.879  19.328  671.192  19.328  2.00   -0.09  -0.49 0.05   -10.91277      5.396650 
1 1 1 -7  12 15 o 82.233  1.9121 74.307  82.600  82.600  62.805   4.4383  72.731   4.4383  0.20   1.52   0.70  -0.18  -6.035652      3.824163 
1 1 1 -7  12 16 o 183.691 2.1494 177.048 102.500 102.500 337.027  11.167  338.507  11.167  -0.01  0.05   0.19  0.09   -0.4027100     4.298837 
1 1 1 -7  12 17 o 158.628 1.6502 154.730 91.200  91.200  264.248  7.3972  239.623  7.3972  -0.03  1.38   0.35  0.02   7.762054       3.300378 
1 1 1 -7  12 18 o 299.328 2.5650 291.744 130.400 130.400 884.566  21.714  910.337  21.714  -0.21  0.25   0.01  0.08   -4.304810      5.130033 
1 1 1 -7  12 19 o 122.148 1.7226 116.610 310.000 310.000 131.575  5.9178  168.180  5.9178  3.34   -3.98  0.24  1.34   -14.98363      3.445168 
1 1 1 -7  12 20 o 42.345  3.1179 32.275  295.800 295.800 16.369   3.7225  19.662   3.7225  0.11   -0.23  0.05  0.06   -3.888229      6.235713 
1 1 1 -7  12 21 o 88.248  1.7913 81.205  350.800 350.800 61.755   4.3906  96.021   4.3906  4.61   -0.75  -0.63 0.21   -19.41452      3.582644 
1 1 1 -7  12 22 o 47.514  2.6200 40.856  235.600 235.600 15.988   3.3884  30.400   3.3884  -1.40  -2.05  0.15  -0.38  -15.16669      5.239927 
1 1 1 -7  12 23 o 149.993 1.8786 145.750 126.700 126.700 225.067  7.9699  225.353  7.9699  -0.01  0.01   0.05  0.17   -0.9545898E-01 3.757244 
1 1 1 -7  12 24 o 107.267 1.8434 97.564  182.100 182.100 107.713  5.5837  122.890  5.5837  -1.98  -0.07  -0.92 -0.07  -7.074066      3.686816 
1 1 1 -7  12 25 o 131.721 2.7156 125.844 154.000 154.000 173.620  10.118  174.145  10.118  -0.03  0.01   -0.26 0.33   -0.1992798     5.431296 
1 1 1 -7  12 26 o 97.612  2.1013 90.892  279.200 279.200 106.282  5.7746  85.140   5.7746  0.43   -2.66  0.75  0.25   10.82944       4.202504 
1 1 1 -7  12 27 o 183.435 2.2387 178.808 98.000  98.000  315.647  11.597  359.124  11.597  -0.09  0.65   0.05  0.01   -11.85066      4.477397 
1 1 1 -7  12 28 o 162.979 2.2208 157.071 222.000 222.000 287.681  10.213  245.350  10.213  -2.52  -2.27  -0.11 -1.03  12.98674       4.441605 
1 1 1 -7  12 29 o 185.027 2.3164 180.316 346.300 346.300 339.843  12.122  346.334  12.122  0.10   -0.03  -0.05 0.03   -1.753922      4.632708 
1 1 1 -7  12 30 o 146.097 2.2405 142.042 321.100 321.100 213.470  9.2585  214.377  9.2585  0.05   -0.04  -0.13 0.61   -0.3103333     4.481087 
1 1 1 -7  12 31 o 251.067 2.7843 244.732 269.500 269.500 605.619  19.758  660.740  19.758  -0.01  -1.04  0.16  -0.00  -10.97739      5.568582 
1 1 1 -7  12 32 o 109.641 2.8828 105.856 273.300 273.300 89.769   8.6858  156.344  8.6858  0.39   -6.76  0.92  0.11   -30.36047      5.765672 
1 1 1 -7  12 33 o 83.260  3.2062 80.155  263.500 263.500 65.764   7.5404  73.972   7.5404  -0.04  -0.32  0.09  -0.02  -4.929466      6.412302 
1 1 1 -7  12 34 o 77.663  5.7456 61.188  0.0000  0.0000  61.087   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  12 35 o 143.503 2.7093 139.878 87.600  87.600  193.139  10.977  221.822  10.977  0.02   0.43   0.03  -0.00  -9.993591      5.418514 
1 1 1 -7  12 36 o 148.807 5.4040 145.038 0.0000  0.0000  224.637  16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  12 37 o 69.892  10.379 66.339  0.0000  0.0000  51.637   14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  12 38 o 26.949  12.431 21.238  0.0000  0.0000  -9.0676  15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  12 39 o 45.617  15.605 39.147  0.0000  0.0000  24.005   17.133  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  12 40 o 47.833  16.348 43.568  0.0000  0.0000  27.203   18.803  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  12 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  12 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  13 1  o 158.722 1.7504 151.583 112.400 112.400 226.689  7.8267  278.756  7.8267  -1.89  4.57   0.68  0.68   -16.40192      3.500812 
1 1 1 -7  13 2  o 126.507 1.5477 115.448 185.200 185.200 165.030  5.5360  155.246  5.5360  -0.48  -0.04  -0.15 -0.03  3.866768       3.095423 
1 1 1 -7  13 3  o 71.570  1.6104 60.867  17.000  17.000  57.030   3.2452  45.767   3.2452  0.66   0.20   -0.06 -0.04  7.868439       3.220849 
1 1 1 -7  13 4  o 83.766  1.4312 73.212  59.100  59.100  73.352   3.3884  67.100   3.3884  0.34   0.56   0.14  -0.26  3.731728       2.862442 
1 1 1 -7  13 5  o 262.466 2.7917 255.719 105.600 105.600 717.436  20.712  662.696  20.712  -0.35  1.25   0.20  0.12   10.42795       5.583378 
1 1 1 -7  13 6  o 96.760  1.3639 89.250  173.200 173.200 85.856   3.7225  101.796  3.7225  -1.99  0.24   -0.54 0.13   -8.236778      2.727726 
1 1 1 -7  13 7  o 140.291 1.6380 134.806 200.800 200.800 184.931  6.4905  209.270  6.4905  -0.40  -0.15  -0.02 -0.02  -8.674576      3.276085 
1 1 1 -7  13 8  o 265.371 2.7293 258.810 84.000  84.000  677.396  20.474  733.662  20.474  0.14   1.34   0.24  -0.05  -10.60153      5.458667 
1 1 1 -7  13 9  o 254.930 2.6678 248.542 351.200 351.200 664.271  19.233  637.594  19.233  0.50   -0.08  -0.13 0.04   5.232376       5.335508 
1 1 1 -7  13 10 o 219.363 2.3082 213.179 9.3000  9.3000  435.673  14.269  530.167  14.269  5.90   0.97   -0.94 -0.32  -21.53819      4.616373 
1 1 1 -7  13 11 o 105.417 1.5703 93.790  34.500  34.500  117.258  4.6770  105.279  4.6770  0.33   0.23   -0.02 -0.05  5.681587       3.140584 
1 1 1 -7  13 12 o 120.619 1.6524 110.897 355.600 355.600 138.018  5.6314  153.337  5.6314  0.88   -0.07  -0.20 0.03   -6.350334      3.304760 
1 1 1 -7  13 13 o 89.774  1.5905 79.943  231.100 231.100 92.346   4.0088  69.725   4.0088  -0.61  -0.76  0.01  -0.06  12.59901       3.180993 
1 1 1 -7  13 14 o 178.688 2.2482 174.447 170.600 170.600 309.920  11.358  329.582  11.358  -1.46  0.24   -0.91 0.31   -5.501846      4.496333 
1 1 1 -7  13 15 o 282.916 2.9409 275.757 203.200 203.200 822.715  23.528  781.864  23.528  -0.73  -0.31  -0.14 -0.15  7.219757       5.881898 
1 1 1 -7  13 16 o 171.451 2.2448 165.227 15.900  15.900  304.432  10.881  284.435  10.881  1.27   0.36   -0.59 -0.36  5.831528       4.489589 
1 1 1 -7  13 17 o 136.784 2.0935 132.613 148.900 148.900 207.648  8.0654  168.036  8.0654  -2.99  1.80   -0.34 0.65   14.47942       4.186978 
1 1 1 -7  13 18 o 107.651 1.4952 102.779 133.400 133.400 128.473  4.5338  104.086  4.5338  -2.54  2.69   0.06  1.13   11.32693       2.990430 
1 1 1 -7  13 19 o 180.553 1.8150 175.835 296.900 296.900 308.870  9.2585  344.234  9.2585  0.65   -1.28  0.15  0.20   -9.793137      3.629940 
1 1 1 -7  13 20 o 116.253 1.6435 111.450 177.000 177.000 145.511  5.3928  125.371  5.3928  -2.60  0.13   -0.99 0.10   8.661987       3.287026 
1 1 1 -7  13 21 o 122.922 1.6881 117.730 329.000 329.000 174.050  5.8223  130.000  5.8223  4.82   -2.90  -0.52 0.97   17.91756       3.376101 
1 1 1 -7  13 22 o 57.375  2.1189 46.013  108.700 108.700 31.546   3.4361  34.409   3.4361  -0.20  0.58   0.61  0.47   -2.495392      4.237831 
1 1 1 -7  13 23 o 72.342  2.3094 63.157  323.900 323.900 53.499   4.7247  51.351   4.7247  0.38   -0.27  -0.41 1.28   1.484322       4.618860 
1 1 1 -7  13 24 o 41.195  3.3746 30.431  145.200 145.200 15.176   3.9134  18.994   3.9134  -0.62  0.43   -0.18 0.49   -4.633972      6.749232 
1 1 1 -7  13 25 o 45.995  3.2685 35.416  288.300 288.300 17.562   4.1997  25.246   4.1997  0.07   -0.22  0.01  0.01   -8.352688      6.536969 
1 1 1 -7  13 26 o 134.642 2.0964 131.269 300.100 300.100 169.468  7.9699  194.094  7.9699  0.42   -0.72  0.06  0.11   -9.144852      4.192859 
1 1 1 -7  13 27 o 75.070  2.5995 69.586  318.300 318.300 39.420   5.2974  76.645   5.2974  3.50   -3.12  -0.07 0.61   -24.79325      5.199074 
1 1 1 -7  13 28 o 99.171  2.4850 96.018  148.600 148.600 101.843  6.9677  95.448   6.9677  -0.58  0.35   -0.33 0.65   3.224228       4.970062 
1 1 1 -7  13 29 o 131.408 2.2875 128.020 140.100 140.100 181.399  8.4949  165.078  8.4949  -0.41  0.34   -0.02 0.11   6.210297       4.574934 
1 1 1 -7  13 30 o 135.699 2.5617 132.338 133.600 133.600 187.794  9.8312  181.876  9.8312  -0.14  0.15   0.01  0.15   2.180481       5.123351 
1 1 1 -7  13 31 o 31.225  9.6514 13.431  0.0000  0.0000  10.070   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  13 32 o 128.677 2.6336 125.337 193.600 193.600 149.329  9.5448  184.454  9.5448  -1.52  -0.37  -0.20 -0.10  -13.64844      5.267242 
1 1 1 -7  13 33 o 179.028 2.8476 174.510 266.900 266.900 334.116  14.413  311.495  14.413  -0.02  -0.33  0.05  -0.01  6.317795       5.695239 
1 1 1 -7  13 34 o 82.874  5.1828 77.331  0.0000  0.0000  69.534   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  13 35 o 70.876  7.0028 66.660  0.0000  0.0000  51.447   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  13 36 o 39.491  11.241 22.598  0.0000  0.0000  17.276   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  13 37 o 76.952  8.7446 73.768  0.0000  0.0000  62.137   13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  13 38 o 38.391  14.517 29.293  0.0000  0.0000  14.365   15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  13 39 o 94.111  9.0265 90.257  0.0000  0.0000  94.207   16.990  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  13 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  14 1  o 103.832 1.4087 100.634 57.300  57.300  124.130  4.1043  92.728   4.1043  2.97   4.63   0.52  -1.14  15.12173       2.817386 
1 1 1 -7  14 2  f 174.999 2.1326 170.271 38.900  38.900  321.183  10.547  292.262  10.547  1.67   1.35   -0.17 -0.79  8.263123       4.265228 
1 1 1 -7  14 3  o 100.200 1.5662 88.163  84.700  84.700  101.986  4.4383  98.932   4.4383  0.01   0.12   0.06  -0.01  1.524132       3.132404 
1 1 1 -7  14 4  o 217.440 2.4992 211.952 178.000 178.000 484.829  15.367  462.208  15.367  -0.32  0.01   -0.05 0.00   5.201721       4.998415 
1 1 1 -7  14 5  o 127.622 1.8547 121.089 216.700 216.700 175.147  6.6814  151.285  6.6814  -2.48  -1.85  -0.34 -1.15  9.348709       3.709354 
1 1 1 -7  14 6  o 106.056 1.5918 102.540 55.100  55.100  108.381  4.7724  116.781  4.7724  1.08   1.54   0.78  -2.12  -3.959915      3.183578 
1 1 1 -7  14 7  o 147.573 1.8187 143.105 27.800  27.800  210.749  7.5881  225.258  7.5881  0.52   0.27   -0.09 -0.14  -4.915558      3.637409 
1 1 1 -7  14 8  f 110.563 1.5752 104.128 274.700 274.700 131.623  4.9156  113.345  4.9156  0.14   -1.66  0.43  0.07   8.265999       3.150354 
1 1 1 -7  14 9  o 191.748 2.1647 187.475 36.500  36.500  371.055  11.740  365.137  11.740  0.33   0.24   -0.26 -0.86  1.543121       4.329494 
1 1 1 -7  14 10 o 158.202 1.9213 154.379 52.300  52.300  262.292  8.5903  239.002  8.5903  1.39   1.79   0.29  -1.11  7.360641       3.842691 
1 1 1 -7  14 11 o 123.875 1.7868 119.667 2.3000  2.3000  163.025  6.2519  144.413  6.2519  1.50   0.06   -0.46 -0.04  7.512573       3.573634 
1 1 1 -7  14 12 o 93.434  1.5711 85.259  269.800 269.800 86.762   4.1520  87.955   4.1520  -0.00  -0.27  1.86  -0.02  -0.6384735     3.142266 
1 1 1 -7  14 13 o 154.400 2.0140 147.217 67.200  67.200  223.396  8.7812  254.417  8.7812  1.03   2.44   0.60  -0.61  -10.04555      4.027938 
1 1 1 -7  14 14 o 101.436 1.8707 92.330  136.000 136.000 114.061  5.3451  92.489   5.3451  -1.85  1.79   -0.03 0.69   10.63297       3.741447 
1 1 1 -7  14 15 o 119.475 1.8660 114.597 211.500 211.500 150.188  6.2996  135.775  6.2996  -1.14  -0.70  -0.27 -0.52  6.031662       3.731927 
1 1 1 -7  14 16 o 144.376 2.1164 140.083 231.400 231.400 216.572  8.6381  201.014  8.6381  -0.44  -0.55  0.05  -0.21  5.388046       4.232865 
1 1 1 -7  14 17 o 116.094 2.0057 111.114 290.700 290.700 133.818  6.5859  136.061  6.5859  0.05   -0.13  0.20  0.17   -0.9660339     4.011456 
1 1 1 -7  14 18 o 200.870 2.4569 196.149 281.300 281.300 431.760  13.935  377.545  13.935  0.66   -3.28  0.82  0.34   13.49495       4.913897 
1 1 1 -7  14 19 o 70.528  2.6126 43.431  232.500 232.500 41.663   5.1542  58.748   5.1542  -0.58  -0.76  0.02  -0.09  -12.11243      5.225125 
1 1 1 -7  14 20 o 116.122 1.6908 111.743 123.600 123.600 112.152  5.4883  159.876  5.4883  -3.36  5.06   0.38  0.90   -20.54903      3.381514 
1 1 1 -7  14 21 o 64.237  2.5741 48.130  156.400 156.400 41.281   4.6770  41.424   4.6770  -0.01  0.00   -0.12 0.13   -0.1114426     5.148286 
1 1 1 -7  14 22 o 196.063 2.1985 190.931 200.900 200.900 358.599  12.170  412.336  12.170  -2.03  -0.78  -0.28 -0.25  -13.70410      4.397070 
1 1 1 -7  14 23 o 114.723 1.8757 110.666 217.000 217.000 118.260  6.0610  146.036  6.0610  -0.85  -0.64  -0.03 -0.10  -12.10538      3.751356 
1 1 1 -7  14 24 o 109.444 2.0219 105.574 266.000 266.000 113.536  6.2519  126.564  6.2519  -0.08  -1.14  0.53  -0.07  -5.952202      4.043736 
1 1 1 -7  14 25 o 163.312 2.5117 159.015 306.400 306.400 238.859  11.549  297.560  11.549  1.66   -2.25  0.12  0.39   -17.97191      5.023344 
1 1 1 -7  14 26 o 191.169 2.2132 186.190 350.800 350.800 318.033  11.883  417.920  11.883  5.28   -0.86  -0.61 0.20   -26.12514      4.426372 
1 1 1 -7  14 27 o 100.375 2.2321 94.512  351.400 351.400 82.801   6.2519  121.028  6.2519  3.20   -0.48  -0.42 0.13   -19.04203      4.464133 
1 1 1 -7  14 28 o 88.398  2.7488 83.511  29.500  29.500  77.361   6.8723  79.604   6.8723  0.19   0.11   -0.27 -0.44  -1.268715      5.497653 
1 1 1 -7  14 29 o 160.664 2.4575 156.658 105.400 105.400 256.994  11.167  261.337  11.167  -0.04  0.14   0.17  0.10   -1.351547      4.915089 
1 1 1 -7  14 30 o 157.412 2.6881 153.455 179.300 179.300 227.023  11.931  272.218  11.931  -1.12  0.01   -0.11 0.00   -14.35556      5.376256 
1 1 1 -7  14 31 o 18.789  8.2704 1.9487  0.0000  0.0000  -1.3840  6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  14 32 o 18.626  8.4941 8.8689  0.0000  0.0000  -4.2952  7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  14 33 o 43.418  9.8429 38.730  0.0000  0.0000  20.474   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  14 34 o 19.441  9.0101 7.7567  0.0000  0.0000  -6.3473  8.3517  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  14 35 o 84.816  6.9772 81.906  0.0000  0.0000  74.115   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  14 36 o 62.593  8.9587 57.902  0.0000  0.0000  41.329   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  14 37 o 47.116  13.712 39.892  0.0000  0.0000  26.010   13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  14 38 o 37.700  13.804 34.029  0.0000  0.0000  14.938   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  14 39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  15 1  f 140.968 1.8285 135.562 284.600 284.600 222.490  7.2541  176.627  7.2541  0.82   -3.16  0.41  0.23   16.26711       3.656922 
1 1 1 -7  15 2  o 313.867 3.2606 305.733 42.800  42.800  941.310  28.921  1035.71  28.921  2.04   1.89   -0.05 -0.65  -15.03793      6.521137 
1 1 1 -7  15 3  o 153.448 2.0754 149.367 228.500 228.500 274.223  8.9244  200.155  8.9244  -3.56  -4.03  0.08  -0.62  24.13445       4.150832 
1 1 1 -7  15 4  o 168.859 2.0186 162.800 39.100  39.100  281.668  9.6403  289.256  9.6403  0.23   0.19   -0.05 -0.22  -2.246872      4.037175 
1 1 1 -7  15 5  o 228.305 2.5287 222.470 186.700 186.700 540.571  16.322  504.014  16.322  -0.70  -0.08  -0.11 -0.03  8.006104       5.057474 
1 1 1 -7  15 6  o 89.600  1.7551 84.345  20.200  20.200  86.524   4.4383  74.402   4.4383  1.62   0.60   -0.57 -0.48  6.764465       3.510152 
1 1 1 -7  15 7  f 29.296  3.2330 23.078  211.900 211.900 4.2474   2.3862  14.699   2.3862  -2.71  -1.68  -0.26 -0.53  -18.03611      6.466047 
1 1 1 -7  15 8  o 182.211 2.3084 176.823 231.800 231.800 314.502  11.883  351.011  11.883  -1.56  -1.98  0.20  -0.84  -10.01833      4.616791 
1 1 1 -7  15 9  o 69.249  2.0516 65.167  37.800  37.800  67.291   3.8179  31.975   3.8179  7.01   5.43   -0.38 -1.47  25.49912       4.103115 
1 1 1 -7  15 10 o 123.259 1.8769 117.772 323.800 323.800 145.129  6.5382  159.208  6.5382  1.53   -1.12  -0.40 1.25   -5.710999      3.753829 
1 1 1 -7  15 11 o 171.718 2.2208 166.225 124.000 124.000 299.134  10.786  291.499  10.786  -0.09  0.13   0.02  0.06   2.223373       4.441623 
1 1 1 -7  15 12 o 131.551 1.9221 122.565 198.100 198.100 195.335  7.1109  152.478  7.1109  -5.49  -1.80  -1.22 -0.90  16.28878       3.844255 
1 1 1 -7  15 13 o 54.412  2.4635 50.986  224.200 224.200 36.557   3.7225  23.480   3.7225  -2.38  -2.32  -0.03 -1.10  12.01603       4.926960 
1 1 1 -7  15 14 o 232.152 2.7957 226.618 108.300 108.300 504.491  18.326  577.080  18.326  -1.37  4.12   1.00  0.74   -15.63382      5.591405 
1 1 1 -7  15 15 o 41.750  3.4373 35.200  242.200 242.200 20.808   4.0088  14.460   4.0088  -0.56  -1.07  0.29  -0.42  7.601574       6.874684 
1 1 1 -7  15 16 o 169.420 2.2972 164.983 157.600 157.600 239.241  10.881  340.129  10.881  -9.74  4.02   -1.21 1.20   -29.77481      4.594417 
1 1 1 -7  15 17 o 141.308 2.0901 137.812 65.800  65.800  204.880  8.3517  195.096  8.3517  0.15   0.32   0.09  -0.10  3.461746       4.180154 
1 1 1 -7  15 18 o 207.673 2.9981 202.305 60.600  60.600  436.580  17.610  428.467  17.610  0.17   0.30   0.28  -0.46  1.953354       5.996299 
1 1 1 -7  15 19 o 152.019 2.4419 148.232 61.000  61.000  233.705  10.499  229.410  10.499  0.15   0.28   0.43  -0.69  1.412704       4.883838 
1 1 1 -7  15 20 o 99.797  2.5872 96.574  115.700 115.700 138.066  6.9677  67.768   6.9677  -3.11  6.48   0.44  0.55   35.22019       5.174318 
1 1 1 -7  15 21 o 153.363 2.4547 148.987 203.500 203.500 227.167  10.642  244.443  10.642  -0.55  -0.24  -0.12 -0.13  -5.632416      4.909366 
1 1 1 -7  15 22 o 94.938  2.2787 89.138  347.700 347.700 76.549   6.0610  105.232  6.0610  1.49   -0.33  -0.14 0.07   -15.10575      4.557366 
1 1 1 -7  15 23 o 177.190 2.1808 172.667 62.300  62.300  310.350  10.929  318.940  10.929  0.15   0.28   0.14  -0.21  -2.424042      4.361629 
1 1 1 -7  15 24 o 212.014 2.3144 206.652 44.100  44.100  412.622  13.840  490.460  13.840  1.47   1.42   -0.01 -0.19  -18.35677      4.628886 
1 1 1 -7  15 25 o 132.612 2.1887 128.958 26.900  26.900  154.912  8.1608  199.105  8.1608  3.03   1.54   -0.37 -0.51  -16.66238      4.377337 
1 1 1 -7  15 26 f 53.913  3.2634 29.616  227.800 227.800 31.737   4.9633  26.869   4.9633  -0.19  -0.21  0.01  -0.08  4.514515       6.526821 
1 1 1 -7  15 27 o 97.467  2.4904 94.024  69.200  69.200  83.803   6.8245  107.761  6.8245  0.10   0.27   0.01  -0.01  -12.29001      4.980701 
1 1 1 -7  15 28 o 28.964  8.5080 21.546  0.0000  0.0000  8.7812   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  15 29 f 43.872  5.2214 38.676  0.0000  0.0000  19.471   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  15 30 o 23.369  9.0063 14.442  0.0000  0.0000  3.9134   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  15 31 o 52.759  5.5179 49.119  0.0000  0.0000  28.253   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  15 32 o 80.529  3.1856 77.023  227.400 227.400 63.950   7.2541  67.291   7.2541  -0.08  -0.08  0.00  -0.05  -2.074203      6.371182 
1 1 1 -7  15 33 o 62.034  5.7699 57.725  0.0000  0.0000  39.277   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  15 34 o 55.661  8.3168 51.017  0.0000  0.0000  32.452   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  15 35 o 106.332 6.3284 103.639 0.0000  0.0000  116.256  13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  15 36 o 55.997  11.637 51.892  0.0000  0.0000  35.698   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  15 37 o 125.400 7.0977 121.160 0.0000  0.0000  163.694  17.801  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  16 1  o 191.604 2.3115 186.839 351.400 351.400 393.819  12.504  342.468  12.504  1.41   -0.21  -0.15 0.05   13.40033       4.622913 
1 1 1 -7  16 2  o 62.327  1.6951 55.782  234.200 234.200 32.834   2.9589  45.433   2.9589  -1.02  -1.42  0.11  -0.32  -10.10733      3.390214 
1 1 1 -7  16 3  o 136.055 1.9354 132.907 220.700 220.700 179.443  7.4450  191.278  7.4450  -0.87  -0.75  -0.13 -0.83  -4.349564      3.870778 
1 1 1 -7  16 4  o 268.912 4.3835 262.104 0.0000  0.0000  725.167  23.576  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  16 5  o 34.585  2.5916 22.019  75.100  75.100  12.933   2.5294  11.072   2.5294  0.13   0.48   0.45  -0.26  2.690823       5.183194 
1 1 1 -7  16 6  o 155.790 2.1407 151.937 125.900 125.900 266.300  9.4016  220.819  9.4016  -1.08  1.49   0.06  0.20   14.59694       4.281344 
1 1 1 -7  16 7  o 196.707 2.2752 192.110 108.400 108.400 406.848  12.647  368.668  12.647  -0.57  1.71   0.38  0.28   9.704605       4.550350 
1 1 1 -7  16 8  o 142.421 1.8846 136.993 61.500  61.500  195.812  7.5881  210.415  7.5881  0.38   0.70   0.15  -0.24  -5.126923      3.769276 
1 1 1 -7  16 9  o 192.574 2.2726 187.650 22.600  22.600  348.577  12.361  394.965  12.361  0.93   0.39   -0.07 -0.07  -12.04416      4.545297 
1 1 1 -7  16 10 o 200.561 2.3153 195.665 92.900  92.900  385.133  13.124  421.022  13.124  -0.08  1.59   0.43  0.04   -8.947037      4.630564 
1 1 1 -7  16 11 f 182.028 2.3088 177.822 78.600  78.600  297.178  11.836  368.478  11.836  1.50   7.44   1.89  -0.79  -19.58484      4.617663 
1 1 1 -7  16 12 o 190.602 2.6226 185.705 303.400 303.400 381.936  14.126  346.668  14.126  0.54   -0.81  0.07  0.15   9.251724       5.245291 
1 1 1 -7  16 13 o 178.208 2.4830 173.528 264.900 264.900 334.450  12.504  302.380  12.504  -0.27  -3.04  1.64  -0.29  8.998093       4.966060 
1 1 1 -7  16 14 o 288.293 3.3069 280.981 230.500 230.500 826.820  26.964  841.185  26.964  -0.20  -0.24  0.06  -0.30  -2.491364      6.613769 
1 1 1 -7  16 15 o 159.303 2.2160 155.370 70.600  70.600  267.684  9.9743  241.054  9.9743  0.46   1.31   0.33  -0.26  8.358307       4.431935 
1 1 1 -7  16 16 o 234.781 2.7200 229.091 253.600 253.600 521.004  18.040  585.336  18.040  -0.87  -2.97  0.76  -0.49  -13.70045      5.440095 
1 1 1 -7  16 17 o 75.599  2.8122 72.568  262.500 262.500 57.221   6.0132  57.412   6.0132  -0.01  -0.05  2.46  -0.66  -0.1262589     5.624410 
1 1 1 -7  16 18 o 85.812  2.6356 81.358  323.100 323.100 71.777   6.3950  75.929   6.3950  0.14   -0.10  -0.02 0.08   -2.419235      5.271166 
1 1 1 -7  16 19 o 62.399  3.4951 56.069  100.200 100.200 48.010   6.0610  31.164   6.0610  -0.21  1.17   0.16  0.06   13.49903       6.990107 
1 1 1 -7  16 20 o 120.240 2.4154 116.263 58.000  58.000  138.639  8.2085  151.428  8.2085  0.73   1.18   0.48  -0.99  -5.318558      4.830832 
1 1 1 -7  16 21 o 169.203 2.7335 165.188 81.700  81.700  277.850  13.076  297.082  13.076  0.19   1.30   0.91  -0.27  -5.683350      5.466990 
1 1 1 -7  16 22 o 154.667 2.4556 150.850 72.700  72.700  232.035  10.738  248.117  10.738  0.29   0.94   0.48  -0.33  -5.199249      4.911254 
1 1 1 -7  16 23 o 136.972 2.9442 133.304 95.700  95.700  187.222  11.406  189.942  11.406  -0.02  0.16   0.48  0.10   -0.9929962     5.888385 
1 1 1 -7  16 24 o 123.864 2.8470 120.740 216.600 216.600 154.244  9.9743  154.292  9.9743  -0.00  -0.00  -0.01 -0.04  -0.1926422E-01 5.694068 
1 1 1 -7  16 25 f 115.815 2.0688 112.897 247.300 247.300 133.675  6.7768  135.441  6.7768  -0.03  -0.06  0.09  -0.09  -0.7623215     4.137640 
1 1 1 -7  16 26 o 27.030  7.6746 4.7717  0.0000  0.0000  7.6836   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  16 27 o 95.716  2.4170 92.650  84.600  84.600  96.355   6.5382  87.908   6.5382  0.06   0.68   0.32  -0.06  4.412613       4.833976 
1 1 1 -7  16 28 o 76.060  3.0049 72.992  53.300  53.300  68.579   6.3950  48.965   6.3950  0.40   0.54   0.01  -0.04  12.89411       6.009737 
1 1 1 -7  16 29 o 97.647  2.6629 94.940  45.500  45.500  100.125  7.3495  92.012   7.3495  0.05   0.05   0.00  -0.00  4.154297       5.325724 
1 1 1 -7  16 30 o 88.504  4.6913 85.767  0.0000  0.0000  79.365   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  16 31 o 27.509  9.4913 18.320  0.0000  0.0000  7.4450   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  16 32 o 27.074  9.8527 13.890  0.0000  0.0000  6.7291   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  16 33 o 51.005  8.4678 39.342  0.0000  0.0000  27.346   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  16 34 o 107.608 6.8964 104.291 0.0000  0.0000  120.169  14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  16 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -7  17 1  o 89.662  2.5807 85.982  52.600  52.600  111.006  6.2519  54.978   6.2519  5.82   7.62   0.37  -1.36  31.24401       5.161392 
1 1 1 -7  17 2  o 64.045  3.0342 58.591  116.000 116.000 56.696   5.2496  28.062   5.2496  -2.03  4.16   0.46  0.59   22.35494       6.068469 
1 1 1 -7  17 3  f 117.621 1.8547 113.325 302.200 302.200 127.948  6.1564  149.472  6.1564  1.47   -2.33  0.46  0.96   -9.149551      3.709481 
1 1 1 -7  17 4  o 69.380  1.9790 64.790  326.100 326.100 42.999   3.8657  53.690   3.8657  1.46   -0.98  -0.24 0.59   -7.704086      3.958059 
1 1 1 -7  17 5  f 352.783 4.2520 343.952 19.800  19.800  1246.27  42.427  1257.19  42.427  0.20   0.07   -0.37 -0.31  -1.548950      8.503942 
1 1 1 -7  17 6  o 193.834 2.5090 188.721 295.200 295.200 394.153  13.745  359.171  13.745  0.63   -1.35  0.25  0.31   9.023651       5.018093 
1 1 1 -7  17 7  o 50.155  2.8009 42.329  279.700 279.700 36.748   3.7225  15.844   3.7225  0.93   -5.47  1.21  0.43   20.83841       5.601870 
1 1 1 -7  17 8  o 197.122 2.4855 191.594 302.800 302.800 412.431  13.840  366.951  13.840  1.42   -2.21  0.35  0.78   11.53627       4.970995 
1 1 1 -7  17 9  o 111.255 2.7796 106.979 133.900 133.900 98.455   8.5903  152.717  8.5903  -4.48  4.66   0.05  1.27   -24.38647      5.559257 
1 1 1 -7  17 10 o 156.371 2.2877 152.471 3.4000  3.4000  242.295  10.118  247.688  10.118  0.15   0.01   -0.12 -0.01  -1.724365      4.575324 
1 1 1 -7  17 11 o 120.669 2.1821 115.839 47.600  47.600  150.235  7.4450  141.550  7.4450  0.25   0.27   0.01  -0.16  3.599030       4.364132 
1 1 1 -7  17 12 o 95.945  2.4631 93.008  129.300 129.300 123.271  6.4428  65.716   6.4428  -4.39  5.37   0.17  0.86   29.99394       4.926282 
1 1 1 -7  17 13 o 194.808 2.5472 189.245 109.800 109.800 434.480  13.935  330.012  13.935  -2.28  6.33   0.81  0.67   26.81303       5.094315 
1 1 1 -7  17 14 o 92.234  2.2151 86.910  70.300  70.300  88.958   5.7746  81.608   5.7746  0.23   0.64   0.34  -0.28  3.984177       4.430189 
1 1 1 -7  17 15 o 82.201  2.4493 77.445  300.400 300.400 56.601   5.6314  79.890   5.6314  1.45   -2.47  0.32  0.58   -14.16606      4.898568 
1 1 1 -7  17 16 o 170.447 2.4195 166.116 345.500 345.500 311.113  11.645  272.170  11.645  1.56   -0.40  -0.28 0.16   11.42374       4.838984 
1 1 1 -7  17 17 o 114.516 2.2892 111.440 31.600  31.600  121.267  7.3972  142.122  7.3972  0.52   0.32   -0.03 -0.06  -9.105881      4.578440 
1 1 1 -7  17 18 o 234.366 2.8369 228.419 266.500 266.500 561.474  18.803  541.955  18.803  -0.04  -0.69  0.50  -0.06  4.164261       5.673822 
1 1 1 -7  17 19 o 63.969  3.0261 50.026  281.300 281.300 46.626   5.4405  35.984   5.4405  0.26   -1.32  0.47  0.20   8.318459       6.052213 
1 1 1 -7  17 20 o 135.301 2.5658 131.707 65.300  65.300  166.223  9.7834  202.302  9.7834  0.94   2.04   0.31  -0.36  -13.33302      5.131659 
1 1 1 -7  17 21 o 117.386 2.9670 114.525 305.500 305.500 148.947  9.8312  128.712  9.8312  0.75   -1.05  0.14  0.40   8.619026       5.934070 
1 1 1 -7  17 22 o 174.958 2.6364 170.528 253.900 253.900 289.494  13.029  326.480  13.029  -0.12  -0.41  0.02  -0.01  -10.57001      5.272850 
1 1 1 -7  17 23 o 159.354 2.8080 155.328 267.200 267.200 244.347  12.647  267.112  12.647  -0.02  -0.34  0.04  -0.00  -7.142700      5.616057 
1 1 1 -7  17 24 o 102.571 4.1410 99.973  0.0000  0.0000  105.995  8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  17 25 o 87.870  4.5351 85.598  0.0000  0.0000  77.981   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  17 26 o 80.932  5.5135 74.749  0.0000  0.0000  66.480   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  17 27 o 44.275  5.5512 32.479  0.0000  0.0000  19.949   4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  17 28 o 127.290 2.8235 124.070 269.900 269.900 164.839  10.165  162.405  10.165  -0.00  -0.07  0.08  -0.00  0.9560547      5.646982 
1 1 1 -7  17 29 o 22.736  8.5913 14.228  0.0000  0.0000  4.1520   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  17 30 o 82.557  5.9253 79.737  0.0000  0.0000  69.773   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  17 31 o 51.505  9.8043 48.841  0.0000  0.0000  29.207   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  17 32 o 44.197  13.764 37.888  0.0000  0.0000  22.955   13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  17 33 o 188.046 7.0680 183.287 0.0000  0.0000  368.239  26.582  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  18 1  o 311.451 4.3780 303.544 327.000 327.000 958.490  38.561  996.145  38.561  0.26   -0.17  -0.03 0.07   -6.044983      8.756011 
1 1 1 -7  18 2  f 62.304  3.7307 57.756  155.100 155.100 50.253   6.3950  29.207   6.3950  -1.43  0.66   -0.14 0.16   16.89011       7.461401 
1 1 1 -7  18 3  o 118.382 2.8423 114.470 283.400 283.400 151.285  9.4971  130.287  9.4971  0.34   -1.44  0.45  0.23   8.868958       5.684634 
1 1 1 -7  18 4  o 199.616 3.1841 194.518 281.600 281.600 428.610  17.944  372.534  17.944  0.18   -0.89  0.08  0.03   14.04594       6.368281 
1 1 1 -7  18 5  o 72.128  3.4465 67.717  302.000 302.000 56.362   7.0154  48.344   7.0154  0.64   -1.03  0.47  0.96   5.557915       6.892906 
1 1 1 -7  18 6  o 247.876 3.9644 241.485 118.300 118.300 570.351  27.728  668.471  27.728  -1.22  2.27   0.24  0.37   -19.79233      7.928730 
1 1 1 -7  18 7  o 201.975 3.0014 196.854 192.600 192.600 391.385  17.133  428.037  17.133  -0.81  -0.18  -0.14 -0.07  -9.073425      6.002717 
1 1 1 -7  18 8  o 47.120  2.6709 19.323  162.300 162.300 15.988   3.4361  29.589   3.4361  -0.42  0.14   -0.01 0.01   -14.43276      5.341877 
1 1 1 -7  18 9  o 231.352 3.0217 225.567 107.300 107.300 561.951  19.758  513.511  19.758  -0.76  2.45   0.96  0.66   10.46886       6.043416 
1 1 1 -7  18 10 o 25.525  4.1110 18.166  291.800 291.800 2.8634   3.1498  10.690   3.1498  0.62   -1.55  0.28  0.26   -14.16037      8.222006 
1 1 1 -7  18 11 o 32.876  3.9650 19.915  147.900 147.900 13.935   3.5316  8.5426   3.5316  -1.08  0.68   -0.24 0.51   8.698837       7.930020 
1 1 1 -7  18 12 f 66.137  2.5884 63.129  108.600 108.600 48.822   4.8201  39.229   4.8201  -0.29  0.85   0.21  0.16   7.252033       5.176775 
1 1 1 -7  18 13 o 150.858 2.5247 147.128 59.800  59.800  207.743  10.738  249.979  10.738  1.22   2.08   0.24  -0.43  -13.99849      5.049385 
1 1 1 -7  18 14 o 68.976  2.3796 63.967  335.700 335.700 51.972   4.6292  43.668   4.6292  0.61   -0.28  -0.13 0.15   6.019493       4.759251 
1 1 1 -7  18 15 o 171.484 2.4599 167.068 128.100 128.100 293.121  11.931  297.178  11.931  -0.12  0.15   0.10  0.42   -1.182785      4.919790 
1 1 1 -7  18 16 o 50.015  3.3774 42.349  136.800 136.800 23.862   4.7724  26.582   4.7724  -0.26  0.24   -0.02 0.37   -2.719479      6.754718 
1 1 1 -7  18 17 o 111.535 2.4315 108.725 194.300 194.300 111.579  7.6359  139.020  7.6359  -1.64  -0.42  -0.27 -0.15  -12.30163      4.863085 
1 1 1 -7  18 18 o 49.950  4.4677 45.635  76.000  76.000  9.7357   5.0588  48.679   5.0588  0.60   2.40   0.11  -0.06  -39.29332      8.935493 
1 1 1 -7  18 19 o 168.704 3.3042 164.429 67.800  67.800  302.953  15.749  271.789  15.749  0.09   0.22   0.01  -0.01  9.236252       6.608458 
1 1 1 -7  18 20 o 132.238 3.6148 128.720 184.700 184.700 213.852  13.315  143.268  13.315  -3.40  -0.28  -0.34 -0.06  26.68812       7.229592 
1 1 1 -7  18 21 o 82.688  4.3576 76.938  0.0000  0.0000  68.961   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  18 22 o 53.613  6.9877 43.720  0.0000  0.0000  29.446   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  18 23 o 137.638 4.1088 134.155 0.0000  0.0000  191.040  11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  18 24 o 69.803  6.7344 67.378  0.0000  0.0000  50.015   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  18 25 o 33.319  11.572 29.540  0.0000  0.0000  11.263   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  18 26 o 96.034  5.5410 93.602  0.0000  0.0000  94.112   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  18 27 o 85.134  5.5217 82.865  0.0000  0.0000  73.972   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  18 28 o 29.037  10.739 21.321  0.0000  0.0000  7.7313   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  18 29 o 34.175  12.710 25.996  0.0000  0.0000  11.502   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  18 30 o 60.671  8.8099 55.834  0.0000  0.0000  39.086   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  18 31 o 45.828  14.039 42.018  0.0000  0.0000  25.341   14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  19 1  f 143.480 3.0703 139.761 168.300 168.300 200.966  12.456  212.993  12.456  -0.80  0.16   -0.69 0.30   -4.191010      6.140615 
1 1 1 -7  19 2  o 64.980  2.8842 62.078  122.800 122.800 35.889   5.2496  49.490   5.2496  -0.34  0.52   0.03  0.06   -10.46576      5.768496 
1 1 1 -7  19 3  o 151.753 3.1023 147.949 2.6000  2.6000  234.230  13.315  228.837  13.315  0.13   0.01   -0.11 -0.01  1.776825       6.204572 
1 1 1 -7  19 4  o 58.937  3.2390 42.492  0.0000  0.0000  34.839   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  19 5  o 162.817 3.5050 158.648 343.000 343.000 256.135  16.131  277.993  16.131  0.59   -0.18  -0.16 0.11   -6.712341      7.009979 
1 1 1 -7  19 6  o 53.578  3.2936 47.152  56.400  56.400  32.500   4.9633  25.485   4.9633  0.34   0.51   0.07  -0.17  6.546978       6.587272 
1 1 1 -7  19 7  o 241.351 3.9172 235.187 172.600 172.600 610.534  26.725  565.626  26.725  -0.79  0.10   -0.18 0.05   9.303528       7.834359 
1 1 1 -7  19 8  o 99.921  3.3076 96.928  290.900 290.900 89.912   9.3062  111.722  9.3062  0.28   -0.72  0.08  0.07   -10.91356      6.615205 
1 1 1 -7  19 9  o 42.428  3.8112 18.611  46.300  46.300  14.317   4.4861  22.478   4.4861  0.20   0.21   0.00  -0.02  -9.617359      7.622356 
1 1 1 -7  19 10 o 102.911 3.1429 100.233 351.000 351.000 96.498   9.1153  117.258  9.1153  1.11   -0.18  -0.24 0.08   -10.08641      6.285807 
1 1 1 -7  19 11 o 106.999 3.1896 104.253 140.000 140.000 108.620  9.6403  122.221  9.6403  -0.34  0.28   -0.02 0.10   -6.355850      6.379252 
1 1 1 -7  19 12 o 135.390 3.7222 131.967 80.400  80.400  171.282  14.222  199.630  14.222  0.04   0.26   0.01  -0.00  -10.46907      7.444355 
1 1 1 -7  19 13 o 57.353  4.9926 53.693  0.0000  0.0000  33.216   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  19 14 o 24.167  8.0273 10.359  0.0000  0.0000  5.7269   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  19 15 o 31.318  7.7318 25.806  0.0000  0.0000  10.452   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  19 16 o 110.932 3.2364 108.059 144.400 144.400 112.342  10.118  136.634  10.118  -0.69  0.50   -0.04 0.11   -10.94882      6.472732 
1 1 1 -7  19 17 f 79.810  3.6177 76.080  0.0000  0.0000  64.093   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  19 18 o 68.742  4.6862 62.024  0.0000  0.0000  47.772   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  19 19 o 68.757  4.9975 61.058  0.0000  0.0000  47.867   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  19 20 o 87.269  4.4569 84.097  0.0000  0.0000  77.027   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  19 21 o 112.286 4.0165 109.442 0.0000  0.0000  127.328  9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  19 22 o 144.196 4.1371 140.545 0.0000  0.0000  210.177  11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  19 23 o 38.182  8.4729 30.912  0.0000  0.0000  15.844   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  19 24 o 26.193  10.145 16.741  0.0000  0.0000  5.2496   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  19 25 o 106.304 4.8934 102.733 0.0000  0.0000  115.015  10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  19 26 o 126.581 5.0710 123.378 0.0000  0.0000  163.503  12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  19 27 o 100.972 6.0735 98.415  0.0000  0.0000  104.945  12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  19 28 o 74.067  8.2475 70.097  0.0000  0.0000  58.080   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 1  o 24.002  6.4302 10.355  0.0000  0.0000  6.0610   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 2  o 12.760  5.8434 4.3683  0.0000  0.0000  -2.3862  3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 3  o 42.422  4.3312 28.150  0.0000  0.0000  18.135   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 4  o 33.631  3.1929 27.671  0.0000  0.0000  11.358   2.1476  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 5  o 85.918  3.0828 83.040  0.0000  0.0000  74.115   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 6  o 71.555  3.6683 68.605  0.0000  0.0000  51.494   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 7  o 62.255  4.1012 57.413  0.0000  0.0000  39.038   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 8  o 122.448 4.0339 119.347 0.0000  0.0000  150.999  9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 9  o 37.876  5.0400 17.094  0.0000  0.0000  14.508   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 10 o 107.331 3.2904 104.460 0.0000  0.0000  115.779  7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 11 o 194.474 4.1227 189.553 0.0000  0.0000  381.363  16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 12 f 101.102 4.0123 98.182  0.0000  0.0000  103.036  8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 13 o 185.702 4.5616 180.998 0.0000  0.0000  348.386  16.942  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 14 o 127.611 4.2821 124.379 0.0000  0.0000  164.410  10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 15 o 78.887  4.5977 67.682  0.0000  0.0000  62.996   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 16 o 65.547  5.6791 62.694  0.0000  0.0000  43.811   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 17 o 30.916  8.5273 25.851  0.0000  0.0000  10.308   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 18 o 88.098  5.1734 85.197  0.0000  0.0000  78.983   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 19 o 40.883  9.9929 23.821  0.0000  0.0000  18.517   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 20 o 84.777  5.6012 81.342  0.0000  0.0000  73.400   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 21 o 59.406  7.7523 51.586  0.0000  0.0000  36.843   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 22 o 64.964  7.4196 60.877  0.0000  0.0000  44.049   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 23 o 37.242  11.625 24.783  0.0000  0.0000  15.558   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  20 24 o 167.332 6.0321 163.095 0.0000  0.0000  288.349  20.187  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  21 1  o 25.937  9.3075 19.557  0.0000  0.0000  6.1087   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  21 2  o 28.918  11.880 17.082  0.0000  0.0000  4.1043   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  21 3  o 40.080  5.9536 33.359  0.0000  0.0000  16.369   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  21 4  o 58.052  3.5350 54.668  0.0000  0.0000  33.932   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  21 5  o 78.279  3.1093 74.222  0.0000  0.0000  61.612   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  21 6  o 68.066  4.0316 65.817  0.0000  0.0000  46.770   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  21 7  o 36.534  7.3122 18.489  0.0000  0.0000  14.222   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  21 8  o 82.615  6.7587 79.564  0.0000  0.0000  70.154   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  21 9  o 69.218  8.4460 66.612  0.0000  0.0000  50.015   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  21 10 o 31.295  12.121 24.595  0.0000  0.0000  7.9222   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  21 11 o 25.573  11.361 20.591  0.0000  0.0000  -2.4339  11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  21 12 o 122.280 6.6349 118.698 0.0000  0.0000  153.958  16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  21 13 o 118.567 6.9030 115.565 0.0000  0.0000  145.177  16.369  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  21 14 o 76.320  8.5668 73.055  0.0000  0.0000  61.135   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  21 15 o 45.453  6.8772 32.795  0.0000  0.0000  21.333   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  21 16 o 52.860  6.3650 47.437  0.0000  0.0000  28.778   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  21 17 o 65.448  5.8700 61.604  0.0000  0.0000  44.002   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  21 18 o 46.990  8.9051 37.656  0.0000  0.0000  24.101   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  21 19 o 38.006  10.470 32.384  0.0000  0.0000  16.226   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  21 20 o 49.905  8.0328 45.849  0.0000  0.0000  26.248   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  22 1  o 72.446  7.8062 66.720  0.0000  0.0000  54.644   11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  22 2  o 63.649  7.1231 59.104  0.0000  0.0000  41.902   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  22 3  o 83.137  6.9746 78.469  0.0000  0.0000  71.395   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  22 4  o 49.106  10.743 45.856  0.0000  0.0000  26.869   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  22 5  o 91.063  6.1579 85.549  0.0000  0.0000  85.092   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  22 6  o 55.471  9.9068 52.458  0.0000  0.0000  33.693   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  22 7  o 41.681  11.675 34.349  0.0000  0.0000  19.710   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  22 8  o 24.772  11.094 19.346  0.0000  0.0000  -2.9112  11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  22 9  o 25.793  11.422 19.995  0.0000  0.0000  -1.5272  11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  22 10 o 138.475 6.3069 134.967 0.0000  0.0000  197.816  17.467  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  22 11 o 131.557 6.7655 128.226 0.0000  0.0000  179.347  17.801  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  22 12 o 39.606  13.074 36.045  0.0000  0.0000  17.753   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  22 13 o 83.888  8.1637 81.456  0.0000  0.0000  74.115   13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  22 14 o 37.407  12.955 22.021  0.0000  0.0000  15.415   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  22 15 o 111.359 7.3927 107.748 0.0000  0.0000  129.905  16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  23 1  o 60.582  8.9017 55.945  0.0000  0.0000  39.181   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  23 2  o 46.625  9.5920 13.588  0.0000  0.0000  24.148   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  23 3  o 86.961  7.5735 82.730  0.0000  0.0000  79.365   13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -7  23 4  o 58.453  8.4911 55.271  0.0000  0.0000  36.318   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  0  1  o 201.611 3.5413 14.442  0.0000  0.0000  406.896  14.269  406.896  14.269  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  2  o 735.986 14.928 735.986 0.0000  0.0000  5435.49  219.531 5435.49  219.531 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  3  o 154.775 2.5608 73.546  0.0000  0.0000  239.766  7.9222  239.766  7.9222  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  4  o 439.637 6.4566 438.060 0.0000  0.0000  1934.93  56.744  1934.93  56.744  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  5  o 161.127 2.6822 66.679  0.0000  0.0000  259.858  8.6381  259.858  8.6381  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  6  o 168.469 2.6360 139.936 0.0000  0.0000  284.054  8.8767  284.054  8.8767  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  7  o 154.326 2.7852 32.383  0.0000  0.0000  238.430  8.5903  238.430  8.5903  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  8  o 138.275 3.6815 25.427  0.0000  0.0000  191.660  10.165  191.660  10.165  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  9  o 99.539  2.0636 56.421  0.0000  0.0000  99.218   4.1043  99.218   4.1043  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  10 o 98.729  2.2746 92.637  0.0000  0.0000  97.643   4.4861  97.643   4.4861  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  11 o 76.349  2.3175 7.5929  0.0000  0.0000  58.462   3.5316  58.462   3.5316  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  12 o 252.332 3.8414 252.300 0.0000  0.0000  637.403  19.376  637.403  19.376  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  13 o 131.165 2.4032 65.051  0.0000  0.0000  172.236  6.2996  172.236  6.2996  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  14 f 294.722 4.6905 294.721 0.0000  0.0000  869.580  27.632  869.580  27.632  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  15 o 123.671 2.5106 122.860 0.0000  0.0000  153.147  6.2041  153.147  6.2041  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  16 o 370.121 6.0252 370.121 0.0000  0.0000  1371.59  44.574  1371.59  44.574  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  17 o 257.983 4.6373 257.982 0.0000  0.0000  666.371  23.910  666.371  23.910  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  18 o 186.986 3.4866 186.985 0.0000  0.0000  350.056  13.029  350.056  13.029  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  19 o 430.838 6.8883 430.838 0.0000  0.0000  1858.85  59.321  1858.85  59.321  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  20 o 194.871 3.6519 194.871 0.0000  0.0000  380.218  14.222  380.218  14.222  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  21 f 211.833 4.1941 211.827 0.0000  0.0000  449.370  17.753  449.370  17.753  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  22 o 347.340 5.7950 347.340 0.0000  0.0000  1208.14  40.231  1208.14  40.231  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  23 o 155.975 3.7684 155.970 0.0000  0.0000  243.775  11.740  243.775  11.740  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  24 o 225.075 4.3185 225.075 0.0000  0.0000  507.355  19.424  507.355  19.424  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  25 o 321.845 5.9804 321.845 0.0000  0.0000  1037.86  38.466  1037.86  38.466  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  26 o 280.135 5.0207 280.135 0.0000  0.0000  786.063  28.109  786.063  28.109  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  27 o 318.715 5.6491 318.715 0.0000  0.0000  1017.91  35.984  1017.91  35.984  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  28 o 185.362 4.3953 185.354 0.0000  0.0000  344.425  16.274  344.425  16.274  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  29 o 324.663 6.2599 324.663 0.0000  0.0000  1057.09  40.613  1057.09  40.613  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  30 o 353.665 6.4956 353.665 0.0000  0.0000  1254.95  45.911  1254.95  45.911  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  31 o 209.365 4.5981 209.365 0.0000  0.0000  439.491  19.233  439.491  19.233  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  32 o 165.087 3.8060 165.087 0.0000  0.0000  273.220  12.551  273.220  12.551  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  33 o 28.173  12.389 2.7566  0.0000  0.0000  11.502   7.2541  11.502   7.2541  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  34 o 344.719 6.4218 344.719 0.0000  0.0000  1193.20  44.240  1193.20  44.240  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  35 o 20.554  12.530 5.7835  0.0000  0.0000  4.1520   9.4971  4.1520   9.4971  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  36 f 72.647  7.5702 72.531  0.0000  0.0000  54.692   10.786  54.692   10.786  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  37 f 19.415  12.324 0.6035  0.0000  0.0000  1.8612   10.118  1.8612   10.118  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  38 o 140.370 5.5951 140.370 0.0000  0.0000  198.532  15.653  198.532  15.653  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  39 o 141.869 5.7561 141.869 0.0000  0.0000  202.923  16.274  202.923  16.274  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  40 o 84.817  8.9550 82.523  0.0000  0.0000  74.975   14.890  74.975   14.890  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  41 o 120.132 6.7181 120.131 0.0000  0.0000  146.561  16.035  146.561  16.035  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  42 o 26.427  15.858 3.4880  0.0000  0.0000  8.3994   14.699  8.3994   14.699  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  43 o 61.767  17.211 61.691  0.0000  0.0000  47.724   18.374  47.724   18.374  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -6  0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  0  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  0  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  1  1  o 448.105 3.8529 424.384 132.400 132.400 1896.56  48.774  2125.06  48.774  -4.72  5.18   0.19  2.07   -25.49658      7.705856 
1 1 1 -6  1  2  o 85.507  0.9909 41.170  356.300 356.300 65.477   2.3862  81.179   2.3862  1.01   -0.07  -0.16 0.02   -9.181252      1.981845 
1 1 1 -6  1  3  o 246.667 1.9160 210.186 1.3000  1.3000  628.144  13.363  589.249  13.363  2.58   0.06   -1.75 -0.08  7.884109       3.832090 
1 1 1 -6  1  4  o 549.342 3.9668 528.025 245.200 245.200 2924.15  61.612  3117.24  61.612  -1.37  -2.97  0.64  -0.75  -17.57477      7.933647 
1 1 1 -6  1  5  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  1  6  o 403.090 3.1090 370.817 100.600 100.600 1710.38  35.411  1543.35  35.411  -0.83  4.44   0.99  0.38   20.71924       6.218053 
1 1 1 -6  1  7  o 53.556  1.2371 48.355  140.500 140.500 46.626   1.6703  15.081   1.6703  -9.30  7.68   -0.43 2.25   29.45100       2.474270 
1 1 1 -6  1  8  o 406.028 3.3081 396.056 144.600 144.600 1670.44  37.988  1630.02  37.988  -0.40  0.29   -0.08 0.22   4.977753       6.616129 
1 1 1 -6  1  9  o 55.743  0.8236 16.100  229.400 229.400 26.773   1.2886  35.698   1.2886  -0.91  -1.07  0.06  -0.40  -8.004902      1.647231 
1 1 1 -6  1  10 o 72.266  0.9463 54.976  303.100 303.100 62.471   1.9090  42.904   1.9090  1.68   -2.58  0.28  0.64   13.53802       1.892651 
1 1 1 -6  1  11 o 119.275 1.1635 95.069  167.000 167.000 129.762  3.9134  155.390  3.9134  -1.81  0.42   -0.38 0.18   -10.74319      2.327071 
1 1 1 -6  1  12 o 215.184 1.8588 207.120 299.400 299.400 536.371  11.215  395.394  11.215  6.44   -11.44 1.26  2.08   32.75729       3.717563 
1 1 1 -6  1  13 o 225.567 2.0692 215.742 200.800 200.800 549.256  13.172  470.225  13.172  -5.76  -2.19  -1.48 -1.32  17.51828       4.138451 
1 1 1 -6  1  14 o 210.678 1.7971 192.543 296.500 296.500 474.568  10.690  414.341  10.690  2.24   -4.50  1.11  1.47   14.29379       3.594187 
1 1 1 -6  1  15 o 228.019 2.1079 220.769 6.7000  6.7000  474.377  13.554  567.821  13.554  8.19   0.96   -2.54 -0.61  -20.49037      4.215857 
1 1 1 -6  1  16 o 328.267 3.0892 319.391 354.000 354.000 1086.30  28.682  1069.93  28.682  0.35   -0.04  -0.40 0.09   2.493256       6.178437 
1 1 1 -6  1  17 o 344.341 2.7689 335.255 52.000  52.000  1207.75  26.964  1164.75  26.964  0.56   0.72   0.10  -0.40  6.243713       5.537790 
1 1 1 -6  1  18 o 155.993 1.7387 144.721 86.600  86.600  271.264  7.6359  217.001  7.6359  0.30   5.07   1.25  -0.15  17.39256       3.477470 
1 1 1 -6  1  19 o 313.549 2.6287 303.690 211.600 211.600 933.244  23.289  1035.09  23.289  -4.22  -2.59  -0.86 -1.70  -16.24036      5.257433 
1 1 1 -6  1  20 o 154.453 1.7822 144.471 317.900 317.900 195.955  7.6836  285.438  7.6836  9.57   -8.64  -0.34 3.30   -28.96754      3.564417 
1 1 1 -6  1  21 o 923.847 7.1724 900.457 217.300 217.300 8488.78  187.413 8632.00  187.413 -0.15  -0.11  -0.01 -0.04  -7.751282      14.34480 
1 1 1 -6  1  22 o 362.730 3.1963 354.396 338.200 338.200 1286.40  32.786  1347.25  32.786  1.70   -0.68  -0.83 0.79   -8.387512      6.392673 
1 1 1 -6  1  23 o 213.866 2.1381 199.282 262.300 262.300 457.865  12.933  457.244  12.933  -0.00  -0.02  0.33  -0.09  0.1450653      4.276127 
1 1 1 -6  1  24 o 46.548  2.8653 32.095  317.000 317.000 22.526   3.7702  20.855   3.7702  0.17   -0.16  -0.02 0.36   1.794220       5.730502 
1 1 1 -6  1  25 o 184.928 1.9255 178.529 111.500 111.500 304.098  10.022  382.365  10.022  -3.15  8.03   1.36  1.27   -21.16167      3.851005 
1 1 1 -6  1  26 o 105.913 1.8481 91.480  312.200 312.200 113.727  5.5360  110.720  5.5360  0.44   -0.48  0.22  2.30   1.419388       3.696257 
1 1 1 -6  1  27 o 84.219  1.9033 73.622  283.900 283.900 71.204   4.5338  70.727   4.5338  0.02   -0.07  0.72  0.38   0.2833328      3.806610 
1 1 1 -6  1  28 o 136.483 1.8189 131.242 232.900 232.900 195.526  7.0154  177.438  7.0154  -0.95  -1.26  0.17  -0.59  6.626266       3.637854 
1 1 1 -6  1  29 o 211.144 2.2625 206.043 150.300 150.300 461.540  13.506  431.187  13.506  -1.09  0.62   -0.20 0.33   7.187637       4.525007 
1 1 1 -6  1  30 o 86.563  2.2063 61.534  321.600 321.600 70.107   5.3928  80.081   5.3928  1.00   -0.80  -0.14 0.60   -5.761353      4.412580 
1 1 1 -6  1  31 o 44.865  3.8162 39.658  292.300 292.300 15.367   4.7247  25.676   4.7247  0.92   -2.24  0.72  0.72   -11.48833      7.632420 
1 1 1 -6  1  32 f 27.637  4.3591 21.519  57.100  57.100  16.894   4.6292  -4.3429  4.6292  2.13   3.30   0.24  -0.54  26.76315       8.718230 
1 1 1 -6  1  33 o 29.662  5.0680 24.627  102.900 102.900 16.990   5.2496  -0.6204  5.2496  -0.53  2.31   0.33  0.16   22.88626       10.13607 
1 1 1 -6  1  34 o 259.676 2.4955 252.822 195.700 195.700 662.649  18.326  688.611  18.326  -1.05  -0.29  -0.59 -0.36  -4.998901      4.990945 
1 1 1 -6  1  35 o 120.387 2.2025 116.090 251.500 251.500 152.431  7.4927  138.018  7.4927  -0.16  -0.47  0.07  -0.05  5.985977       4.404998 
1 1 1 -6  1  36 o 121.577 2.8664 117.911 87.600  87.600  118.165  9.6880  181.542  9.6880  0.18   4.20   0.43  -0.04  -26.06483      5.732815 
1 1 1 -6  1  37 o 101.658 3.4300 98.206  288.600 288.600 133.675  9.5925  77.552   9.5925  1.76   -5.25  0.65  0.49   27.60414       6.860005 
1 1 1 -6  1  38 o 31.816  10.833 23.086  0.0000  0.0000  9.5925   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  1  39 o 103.874 4.0133 99.948  316.100 316.100 111.483  11.788  105.757  11.788  0.25   -0.24  -0.01 0.40   2.756653       8.026509 
1 1 1 -6  1  40 o 34.291  12.095 19.980  0.0000  0.0000  10.833   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  1  41 o 144.423 3.3318 139.648 273.400 273.400 201.396  13.601  218.529  13.601  0.02   -0.26  0.04  0.00   -5.931503      6.663538 
1 1 1 -6  1  42 o 143.642 3.8548 140.096 117.000 117.000 215.999  15.653  201.014  15.653  -0.23  0.46   0.14  0.20   5.216232       7.709581 
1 1 1 -6  1  43 o 87.967  8.4905 83.764  0.0000  0.0000  79.651   14.938  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  1  44 o 86.884  16.230 83.953  0.0000  0.0000  86.381   27.155  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  1  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  1  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  2  1  o 611.627 6.8390 588.011 200.300 200.300 3722.10  118.308 3775.74  118.308 -0.32  -0.12  -0.28 -0.24  -4.385193      13.67796 
1 1 1 -6  2  2  o 334.385 2.8574 301.565 334.600 334.600 1079.19  27.012  1158.65  27.012  2.17   -1.03  -0.54 0.66   -11.88159      5.714764 
1 1 1 -6  2  3  o 326.341 2.5826 287.264 34.600  34.600  1121.37  23.814  1010.75  23.814  3.20   2.21   -0.36 -0.95  16.94919       5.165246 
1 1 1 -6  2  4  o 83.361  0.9043 55.683  134.500 134.500 84.233   2.0999  56.171   2.0999  -6.42  6.52   0.06  3.78   16.83144       1.808684 
1 1 1 -6  2  5  o 447.457 3.4385 421.355 68.200  68.200  2105.01  43.477  1904.95  43.477  1.72   4.30   0.76  -0.72  22.35513       6.876949 
1 1 1 -6  2  6  o 112.475 1.0969 61.123  190.000 190.000 135.107  3.4839  118.213  3.4839  -1.62  -0.28  -0.62 -0.23  7.510239       2.193887 
1 1 1 -6  2  7  o 333.140 2.5787 322.392 6.4000  6.4000  1139.98  24.292  1081.33  24.292  0.53   0.06   -0.07 -0.02  8.803009       5.157354 
1 1 1 -6  2  8  o 273.793 2.3195 262.633 276.700 276.700 870.583  17.801  638.405  17.801  1.97   -16.89 2.83  0.67   42.40025       4.638946 
1 1 1 -6  2  9  f 314.624 2.5015 300.577 86.100  86.100  941.214  22.239  1041.10  22.239  0.31   4.58   1.57  -0.21  -15.87396      5.003017 
1 1 1 -6  2  10 o 100.752 1.0139 84.438  317.100 317.100 117.831  2.8634  86.428   2.8634  2.42   -2.24  -0.05 0.61   15.58397       2.027770 
1 1 1 -6  2  11 o 453.063 3.4785 442.792 57.000  57.000  2034.29  44.574  2076.62  44.574  0.56   0.87   0.47  -1.07  -4.671692      6.957094 
1 1 1 -6  2  12 o 195.738 1.6830 188.897 75.800  75.800  434.671  9.2585  335.023  9.2585  2.98   11.81  2.93  -1.58  25.45438       3.365927 
1 1 1 -6  2  13 o 412.362 3.3962 402.113 199.900 199.900 1711.86  39.611  1691.72  39.611  -0.29  -0.10  -0.28 -0.23  2.441956       6.792465 
1 1 1 -6  2  14 o 501.201 3.8298 488.314 64.100  64.100  2610.60  54.262  2419.56  54.262  1.58   3.24   0.58  -0.74  19.05817       7.659612 
1 1 1 -6  2  15 o 265.734 2.1906 253.690 274.500 274.500 705.410  16.465  707.223  16.465  0.00   -0.02  0.08  0.01   -0.3412476     4.381222 
1 1 1 -6  2  16 o 241.967 2.0162 235.014 124.500 124.500 565.674  13.792  605.857  13.792  -0.90  1.31   0.21  0.54   -8.303574      4.032339 
1 1 1 -6  2  17 o 274.445 2.3877 263.147 80.300  80.300  791.838  18.517  715.957  18.517  0.56   3.27   0.94  -0.33  13.82452       4.775427 
1 1 1 -6  2  18 o 499.243 3.9543 486.564 243.400 243.400 2508.57  55.837  2480.55  55.837  -0.10  -0.21  0.12  -0.16  2.805664       7.908631 
1 1 1 -6  2  19 o 308.762 2.5521 300.599 275.200 275.200 948.946  22.287  958.443  22.287  0.03   -0.34  0.95  0.17   -1.537933      5.104100 
1 1 1 -6  2  20 o 334.915 2.9043 326.104 344.800 344.800 1069.69  27.489  1175.97  27.489  1.62   -0.44  -0.21 0.12   -15.86691      5.808652 
1 1 1 -6  2  21 o 525.164 4.1932 511.952 96.600  96.600  2720.08  62.280  2802.07  62.280  -0.06  0.51   0.13  0.03   -7.806091      8.386374 
1 1 1 -6  2  22 o 195.525 1.9694 188.655 93.800  93.800  363.323  10.881  401.980  10.881  -0.06  0.96   0.16  0.02   -9.885300      3.938862 
1 1 1 -6  2  23 o 129.659 1.7341 115.317 284.200 284.200 180.349  6.3473  156.392  6.3473  0.92   -3.61  2.36  1.28   9.238640       3.468155 
1 1 1 -6  2  24 o 312.338 2.7231 304.797 117.100 117.100 956.916  24.053  995.667  24.053  -0.51  0.99   0.40  0.55   -6.203552      5.446191 
1 1 1 -6  2  25 o 200.107 2.0996 192.610 103.400 103.400 399.164  11.883  402.075  11.883  -0.02  0.09   0.17  0.09   -0.7274170     4.199156 
1 1 1 -6  2  26 o 277.758 2.5095 270.727 66.700  66.700  791.838  19.710  752.561  19.710  0.06   0.14   0.00  -0.00  7.070374       5.018942 
1 1 1 -6  2  27 o 118.692 1.9263 115.779 114.600 114.600 166.318  6.3950  117.688  6.3950  -3.70  8.10   1.39  1.60   20.48616       3.852689 
1 1 1 -6  2  28 o 192.431 2.1329 187.490 110.500 110.500 390.049  11.597  351.583  11.597  -1.04  2.78   0.80  0.70   9.994629       4.265727 
1 1 1 -6  2  29 o 116.911 1.8611 113.475 303.900 303.900 118.260  6.1087  156.630  6.1087  2.29   -3.41  0.26  0.64   -16.41000      3.722105 
1 1 1 -6  2  30 f 266.073 2.8000 259.409 272.900 272.900 669.139  21.046  750.366  21.046  0.12   -2.32  0.35  0.04   -15.26389      5.600097 
1 1 1 -6  2  31 o 84.408  2.5621 74.183  118.300 118.300 67.148   6.1087  75.690   6.1087  -0.35  0.65   0.18  0.27   -5.060303      5.124290 
1 1 1 -6  2  32 o 130.544 2.0698 125.920 195.900 195.900 162.453  7.6359  178.965  7.6359  -0.58  -0.16  -0.10 -0.06  -6.324516      4.139697 
1 1 1 -6  2  33 o 166.969 2.1323 162.455 150.000 150.000 278.756  10.070  279.520  10.070  -0.04  0.02   -0.25 0.43   -0.2286682     4.264502 
1 1 1 -6  2  34 o 247.869 2.8387 241.708 110.600 110.600 609.150  19.901  622.608  19.901  -0.10  0.26   0.13  0.11   -2.714767      5.677489 
1 1 1 -6  2  35 o 184.412 2.4979 179.399 199.800 199.800 338.602  13.029  342.802  13.029  -0.09  -0.03  -0.08 -0.07  -1.138672      4.995771 
1 1 1 -6  2  36 o 109.454 2.8769 104.536 76.100  76.100  97.978   8.7812  144.461  8.7812  1.07   4.33   0.65  -0.34  -21.23418      5.753715 
1 1 1 -6  2  37 o 87.473  3.4916 83.700  204.600 204.600 77.838   8.6381  75.786   8.6381  -0.03  -0.02  -0.01 -0.02  1.173004       6.983234 
1 1 1 -6  2  38 o 95.465  3.7829 90.613  47.800  47.800  77.647   10.118  106.711  10.118  1.08   1.19   0.03  -0.27  -15.22231      7.565876 
1 1 1 -6  2  39 o 179.574 3.3829 174.950 188.600 188.600 328.914  17.181  319.131  17.181  -0.22  -0.03  -0.14 -0.04  2.724060       6.765788 
1 1 1 -6  2  40 o 195.556 3.1593 190.738 116.000 116.000 397.207  17.467  371.627  17.467  -0.39  0.79   0.23  0.29   6.540344       6.318505 
1 1 1 -6  2  41 o 42.923  12.380 29.347  0.0000  0.0000  19.710   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  2  42 o 34.943  14.194 22.176  0.0000  0.0000  6.7291   15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  2  43 o 75.913  9.7129 72.540  0.0000  0.0000  59.894   14.747  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  2  44 o 56.768  13.258 53.691  0.0000  0.0000  36.127   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  2  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  2  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  3  1  o 366.352 3.3116 321.450 313.400 313.400 1355.22  34.314  1331.07  34.314  0.21   -0.22  0.01  0.20   3.295776       6.623180 
1 1 1 -6  3  2  o 556.128 4.6975 528.588 79.800  79.800  3167.16  73.877  3028.67  73.877  0.18   0.98   0.21  -0.08  12.45172       9.395083 
1 1 1 -6  3  3  f 154.924 1.5249 91.543  320.600 320.600 244.395  6.6814  235.757  6.6814  0.46   -0.38  -0.13 0.66   2.787827       3.049889 
1 1 1 -6  3  4  o 214.305 1.7774 204.025 18.500  18.500  503.489  10.738  417.299  10.738  4.98   1.66   -0.87 -0.65  20.10909       3.554730 
1 1 1 -6  3  5  o 231.840 1.8852 225.285 50.900  50.900  527.828  12.361  547.586  12.361  0.82   1.01   0.31  -1.50  -4.261093      3.770419 
1 1 1 -6  3  6  o 219.840 1.8136 203.866 252.700 252.700 511.936  11.263  455.765  11.263  -0.56  -1.81  0.29  -0.20  12.77550       3.627256 
1 1 1 -6  3  7  o 241.823 1.9358 229.656 37.900  37.900  547.538  13.220  623.706  13.220  3.97   3.09   -0.41 -1.63  -15.74861      3.871639 
1 1 1 -6  3  8  o 60.803  0.7804 36.534  212.400 212.400 41.090   1.3363  33.073   1.3363  -1.90  -1.20  -0.63 -1.33  6.593090       1.560877 
1 1 1 -6  3  9  o 171.680 1.4769 162.497 29.500  29.500  315.695  7.1586  274.652  7.1586  2.91   1.64   -0.60 -0.99  11.95323       2.953814 
1 1 1 -6  3  10 o 191.832 1.6275 175.434 190.000 190.000 376.018  8.8290  360.269  8.8290  -0.30  -0.05  -0.07 -0.03  4.104858       3.254972 
1 1 1 -6  3  11 o 330.943 2.5051 318.598 40.600  40.600  1248.60  23.289  953.002  23.289  16.36  14.03  -0.64 -4.14  44.66071       5.010226 
1 1 1 -6  3  12 o 224.598 1.9462 214.139 141.600 141.600 491.749  12.361  517.568  12.361  -0.43  0.34   -0.03 0.13   -5.747787      3.892452 
1 1 1 -6  3  13 o 75.753  1.2163 60.597  276.800 276.800 47.915   2.5771  67.720   2.5771  0.44   -3.70  1.04  0.25   -13.07237      2.432601 
1 1 1 -6  3  14 o 359.628 5.4192 350.125 109.200 109.200 1282.11  55.121  1308.55  55.121  -0.09  0.26   0.18  0.14   -3.675903      10.83849 
1 1 1 -6  3  15 o 364.841 3.0780 354.637 168.800 168.800 1394.93  31.737  1269.94  31.737  -3.61  0.71   -0.90 0.37   17.12930       6.156015 
1 1 1 -6  3  16 o 314.620 2.4522 303.529 127.000 127.000 952.811  21.810  1028.21  21.810  -0.79  1.04   0.06  0.20   -11.98337      4.904436 
1 1 1 -6  3  17 f 249.842 3.6739 238.081 255.100 255.100 626.188  25.962  623.133  25.962  -0.00  -0.01  0.00  -0.00  0.6112518      7.347779 
1 1 1 -6  3  18 o 743.955 5.8472 725.099 295.500 295.500 5480.54  123.033 5610.20  123.033 0.08   -0.17  0.01  0.02   -8.714600      11.69449 
1 1 1 -6  3  19 o 277.772 2.3444 270.591 135.800 135.800 710.850  18.374  835.267  18.374  -3.07  2.98   -0.02 0.70   -22.39548      4.688715 
1 1 1 -6  3  20 o 183.929 1.9650 169.365 342.600 342.600 321.899  10.213  355.258  10.213  1.63   -0.51  -0.51 0.35   -9.068466      3.929904 
1 1 1 -6  3  21 o 402.479 3.2871 393.099 269.800 269.800 1649.73  37.416  1592.65  37.416  -0.01  -1.31  0.84  -0.01  7.090851       6.574248 
1 1 1 -6  3  22 o 238.182 2.3313 226.788 314.700 314.700 552.263  15.701  583.045  15.701  0.35   -0.36  0.00  0.11   -6.461868      4.662604 
1 1 1 -6  3  23 o 382.941 3.2297 372.722 61.200  61.200  1463.27  34.982  1472.29  34.982  0.07   0.12   0.18  -0.28  -1.177673      6.459455 
1 1 1 -6  3  24 o 228.161 2.1408 220.482 215.800 215.800 486.690  13.792  556.081  13.792  -4.53  -3.26  -0.51 -1.55  -15.20653      4.281563 
1 1 1 -6  3  25 o 444.172 3.6924 432.896 99.700  99.700  1985.51  46.388  1966.23  46.388  -0.02  0.13   0.08  0.03   2.170380       7.384841 
1 1 1 -6  3  26 o 193.834 2.0547 186.883 224.700 224.700 368.334  11.263  383.606  11.263  -0.76  -0.75  -0.01 -0.86  -3.939377      4.109340 
1 1 1 -6  3  27 o 34.654  3.7123 21.064  94.700  94.700  19.758   3.2452  6.4428   3.2452  -0.17  2.01   0.22  0.04   19.54710       7.424691 
1 1 1 -6  3  28 o 167.575 1.8632 161.955 193.700 193.700 287.967  8.8290  274.079  8.8290  -0.94  -0.23  -0.54 -0.28  4.143723       3.726352 
1 1 1 -6  3  29 o 206.961 2.3408 201.645 269.600 269.600 414.865  13.697  443.023  13.697  -0.00  -0.63  0.11  -0.00  -6.802521      4.681565 
1 1 1 -6  3  30 o 67.769  2.6460 61.156  53.100  53.100  38.132   5.0110  54.596   5.0110  1.35   1.79   0.14  -0.47  -12.14780      5.292038 
1 1 1 -6  3  31 f 171.323 2.2377 166.346 217.100 217.100 279.424  10.833  308.679  10.833  -0.80  -0.61  -0.05 -0.18  -8.537933      4.475461 
1 1 1 -6  3  32 o 166.238 2.4159 161.611 146.300 146.300 272.791  11.358  280.809  11.358  -0.42  0.28   -0.24 0.57   -2.411499      4.831748 
1 1 1 -6  3  33 o 248.910 2.8213 242.607 251.400 251.400 599.558  19.853  642.796  19.853  -0.05  -0.15  0.00  -0.00  -8.685471      5.642503 
1 1 1 -6  3  34 o 144.034 2.7725 140.412 133.700 133.700 190.276  11.263  226.355  11.263  -1.05  1.10   0.01  0.23   -12.52461      5.545001 
1 1 1 -6  3  35 o 231.534 2.7404 225.858 206.200 206.200 546.107  17.944  528.497  17.944  -0.62  -0.30  -0.31 -0.41  3.802948       5.480739 
1 1 1 -6  3  36 o 56.571  5.0215 49.960  15.900  15.900  27.728   7.9699  37.129   7.9699  0.65   0.18   -0.19 -0.12  -8.309635      10.04302 
1 1 1 -6  3  37 o 58.264  11.382 54.329  0.0000  0.0000  35.793   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  3  38 o 223.207 2.9408 217.509 321.200 321.200 493.562  18.565  506.066  18.565  0.30   -0.24  -0.08 0.36   -2.800919      5.881516 
1 1 1 -6  3  39 f 87.492  4.0502 79.838  20.500  20.500  78.220   10.022  75.977   10.022  0.12   0.04   -0.19 -0.16  1.281853       8.100401 
1 1 1 -6  3  40 f 100.116 3.7780 94.915  63.700  63.700  130.096  10.404  75.499   10.404  1.72   3.49   0.31  -0.40  27.26661       7.556060 
1 1 1 -6  3  41 o 91.174  5.8887 88.188  0.0000  0.0000  83.994   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  3  42 o 88.929  8.5059 86.364  0.0000  0.0000  81.179   15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  3  43 o 128.628 6.6785 125.370 0.0000  0.0000  168.609  17.181  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  3  44 o 94.090  9.9668 91.518  0.0000  0.0000  92.919   18.756  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  3  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  3  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  3  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  4  1  o 261.510 2.4955 255.214 309.200 309.200 734.951  18.421  635.398  18.421  4.88   -5.97  0.62  3.05   19.03410       4.990958 
1 1 1 -6  4  2  o 196.085 1.9509 185.561 153.700 153.700 420.783  10.786  350.104  10.786  -3.60  1.78   -0.50 0.65   18.02260       3.901771 
1 1 1 -6  4  3  o 91.629  1.1417 36.723  284.700 284.700 84.663   2.9589  83.279   2.9589  0.09   -0.34  2.63  1.49   0.7552185      2.283456 
1 1 1 -6  4  4  o 144.888 1.4462 141.025 318.500 318.500 196.957  5.9178  223.396  5.9178  3.96   -3.50  -0.61 4.88   -9.123993      2.892397 
1 1 1 -6  4  5  o 265.205 2.1451 250.683 199.200 199.200 729.415  16.083  678.398  16.083  -1.02  -0.36  -0.17 -0.14  9.618439       4.290281 
1 1 1 -6  4  6  o 189.885 1.6036 180.036 144.500 144.500 391.385  8.5903  331.205  8.5903  -3.02  2.15   -0.27 0.79   15.84645       3.207294 
1 1 1 -6  4  7  o 54.693  0.9876 30.326  256.600 256.600 29.016   1.5272  30.830   1.5272  -0.05  -0.21  0.20  -0.10  -1.657921      1.975124 
1 1 1 -6  4  8  o 414.836 3.0720 404.269 329.100 329.100 1776.10  36.032  1670.10  36.032  3.04   -1.82  -0.77 1.43   12.77554       6.143945 
1 1 1 -6  4  9  o 282.733 2.1544 276.007 196.500 196.500 793.890  17.228  805.583  17.228  -0.29  -0.09  -0.30 -0.19  -2.067719      4.308859 
1 1 1 -6  4  10 o 178.507 1.5794 171.729 179.300 179.300 263.055  7.8745  379.693  7.8745  -15.62 0.18   -3.24 0.08   -32.67039      3.158750 
1 1 1 -6  4  11 o 191.397 1.6489 149.855 161.300 161.300 375.541  8.9244  357.358  8.9244  -0.46  0.16   -0.12 0.09   4.750046       3.297840 
1 1 1 -6  4  12 o 174.041 1.5162 166.816 244.300 244.300 278.565  7.4450  328.342  7.4450  -1.98  -4.11  0.89  -1.11  -14.30016      3.032463 
1 1 1 -6  4  13 o 267.634 2.2651 259.084 3.1000  3.1000  648.188  17.085  788.163  17.085  6.99   0.38   -1.20 -0.13  -26.15038      4.530222 
1 1 1 -6  4  14 o 59.727  1.1095 43.045  18.000  18.000  30.973   1.8612  40.709   1.8612  0.90   0.29   -0.14 -0.10  -8.150234      2.218987 
1 1 1 -6  4  15 o 197.117 1.8066 175.157 201.100 201.100 399.355  10.070  378.022  10.070  -0.83  -0.32  -0.30 -0.27  5.411163       3.613294 
1 1 1 -6  4  16 o 70.419  1.5157 39.511  71.900  71.900  44.574   3.0066  54.883   3.0066  1.02   3.13   2.25  -1.64  -7.319321      3.031325 
1 1 1 -6  4  17 o 598.256 4.8719 583.093 249.300 249.300 3420.29  82.372  3751.11  82.372  -0.47  -1.24  0.06  -0.06  -27.64899      9.743713 
1 1 1 -6  4  18 o 428.744 3.4834 418.177 226.100 226.100 1877.66  42.236  1801.63  42.236  -0.90  -0.94  0.02  -0.56  8.865906       6.966862 
1 1 1 -6  4  19 o 673.782 5.3075 656.915 244.300 244.300 4443.49  101.127 4651.57  101.127 -0.61  -1.26  0.21  -0.27  -15.44098      10.61499 
1 1 1 -6  4  20 o 254.708 2.3727 242.931 118.300 118.300 672.814  17.085  625.615  17.085  -0.77  1.43   0.33  0.49   9.265320       4.745452 
1 1 1 -6  4  21 o 423.373 3.4873 412.243 354.500 354.500 1805.26  41.759  1782.92  41.759  0.29   -0.03  -0.32 0.06   2.637726       6.974517 
1 1 1 -6  4  22 o 336.416 2.9807 327.709 236.500 236.500 1091.93  28.348  1174.06  28.348  -0.86  -1.30  0.14  -0.34  -12.20712      5.961388 
1 1 1 -6  4  23 o 224.691 2.2766 217.067 310.900 310.900 524.392  14.460  486.165  14.460  1.23   -1.42  0.13  0.91   8.506577       4.553169 
1 1 1 -6  4  24 o 269.450 2.4085 261.634 168.100 168.100 679.830  18.326  774.705  18.326  -2.71  0.57   -0.30 0.13   -17.60535      4.816932 
1 1 1 -6  4  25 o 294.522 2.6468 287.054 335.500 335.500 866.240  22.049  870.105  22.049  0.05   -0.02  -0.06 0.07   -0.6562500     5.293566 
1 1 1 -6  4  26 o 224.054 2.2065 218.399 16.600  16.600  499.767  13.983  504.969  13.983  0.07   0.02   -0.04 -0.02  -1.160873      4.413089 
1 1 1 -6  4  27 o 264.552 2.5190 255.848 137.100 137.100 757.906  18.803  645.516  18.803  -5.84  5.43   -0.14 1.95   21.24165       5.038005 
1 1 1 -6  4  28 o 68.921  2.7819 60.011  158.300 158.300 53.546   5.3928  41.949   5.3928  -0.66  0.26   -0.08 0.08   8.413200       5.563867 
1 1 1 -6  4  29 o 201.194 2.0798 196.126 1.7000  1.7000  403.889  11.836  406.466  11.836  0.09   0.00   -0.25 -0.01  -0.6404419     4.159688 
1 1 1 -6  4  30 o 94.453  2.1618 83.421  163.500 163.500 87.812   5.7746  90.819   5.7746  -0.10  0.03   -0.05 0.03   -1.591591      4.323521 
1 1 1 -6  4  31 o 136.003 2.2773 131.323 285.300 285.300 214.186  8.6858  158.348  8.6858  1.62   -5.91  1.04  0.61   20.52789       4.554686 
1 1 1 -6  4  32 o 220.118 2.6067 214.559 333.700 333.700 496.139  16.226  474.807  16.226  0.21   -0.10  -0.02 0.03   4.845718       5.213451 
1 1 1 -6  4  33 o 76.889  2.9190 67.402  292.500 292.500 60.276   6.3473  58.271   6.3473  0.06   -0.15  0.18  0.18   1.303444       5.837921 
1 1 1 -6  4  34 o 132.206 2.3123 127.838 355.700 355.700 166.223  8.6381  184.120  8.6381  0.59   -0.04  -0.10 0.02   -6.768417      4.624625 
1 1 1 -6  4  35 o 311.727 3.0315 303.899 259.200 259.200 958.061  26.725  990.800  26.725  -0.10  -0.52  0.17  -0.07  -5.251190      6.062936 
1 1 1 -6  4  36 o 266.188 3.0371 259.440 5.8000  5.8000  691.761  22.860  729.797  22.860  0.29   0.03   -0.03 -0.01  -7.144592      6.074164 
1 1 1 -6  4  37 o 49.852  9.4843 35.266  0.0000  0.0000  26.057   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  4  38 o 43.973  11.070 12.829  0.0000  0.0000  20.569   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  4  39 o 165.087 3.1891 160.927 218.700 218.700 269.832  14.890  277.850  14.890  -0.14  -0.11  -0.03 -0.11  -2.428314      6.378223 
1 1 1 -6  4  40 o 164.909 3.1631 160.769 70.200  70.200  283.338  14.747  263.723  14.747  0.17   0.48   0.11  -0.09  5.947113       6.326290 
1 1 1 -6  4  41 o 69.072  8.3948 64.685  0.0000  0.0000  48.822   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  4  42 f 86.050  7.8477 82.049  0.0000  0.0000  75.834   13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  4  43 o 40.860  13.707 33.919  0.0000  0.0000  17.515   13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  4  44 o 71.725  11.810 69.908  0.0000  0.0000  54.978   16.942  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  4  45 o 99.418  11.041 96.532  0.0000  0.0000  106.186  21.953  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  4  46 o 161.075 14.666 156.996 0.0000  0.0000  297.703  47.247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  4  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  4  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  5  1  o 50.399  1.0384 24.891  0.8000  0.8000  24.435   1.4794  26.391   1.4794  0.39   0.01   -0.55 -0.02  -1.941204      2.076850 
1 1 1 -6  5  2  o 280.413 2.8888 270.757 138.600 138.600 805.248  22.908  769.121  22.908  -0.49  0.43   -0.03 0.21   6.441803       5.777666 
1 1 1 -6  5  3  o 61.779  0.9607 37.297  123.300 123.300 42.713   1.6703  33.884   1.6703  -0.52  0.80   0.09  0.21   7.145554       1.921443 
1 1 1 -6  5  4  o 253.950 2.3628 248.523 206.800 206.800 602.135  16.942  689.995  16.942  -5.79  -2.92  -1.45 -1.95  -17.29871      4.725623 
1 1 1 -6  5  5  o 106.018 1.1944 34.806  213.300 213.300 117.019  3.5793  107.904  3.5793  -0.38  -0.25  -0.06 -0.13  4.298935       2.388756 
1 1 1 -6  5  6  o 248.581 2.0174 240.707 187.800 187.800 591.683  14.174  645.230  14.174  -3.76  -0.51  -1.88 -0.52  -10.77043      4.034756 
1 1 1 -6  5  7  o 229.046 1.7693 221.031 300.700 300.700 548.016  11.454  502.010  11.454  0.84   -1.41  0.19  0.35   10.04295       3.538533 
1 1 1 -6  5  8  o 515.098 3.7278 502.019 252.000 252.000 2635.80  54.310  2676.18  54.310  -0.04  -0.14  0.03  -0.02  -3.919067      7.455626 
1 1 1 -6  5  9  o 294.266 2.3347 285.995 187.400 187.400 792.076  19.376  943.696  19.376  -8.42  -1.09  -1.80 -0.48  -25.76233      4.669363 
1 1 1 -6  5  10 o 195.014 1.7506 178.259 337.500 337.500 355.592  9.6403  405.989  9.6403  3.93   -1.63  -1.13 1.14   -12.92126      3.501247 
1 1 1 -6  5  11 o 210.765 1.8507 193.783 204.600 204.600 424.410  11.024  464.642  11.024  -2.07  -0.95  -0.56 -0.65  -9.544144      3.701434 
1 1 1 -6  5  12 o 245.934 2.1144 236.295 11.400  11.400  508.500  14.556  709.800  14.556  17.45  3.53   -2.82 -1.19  -40.92569      4.228824 
1 1 1 -6  5  13 o 238.423 2.2663 233.084 198.700 198.700 593.878  15.272  543.864  15.272  -2.61  -0.88  -0.92 -0.71  10.48869       4.532527 
1 1 1 -6  5  14 o 386.558 3.1267 377.397 42.600  42.600  1443.08  34.170  1547.88  34.170  2.71   2.49   -0.13 -1.58  -13.55579      6.253469 
1 1 1 -6  5  15 o 206.846 1.9241 200.559 12.000  12.000  386.470  11.215  471.514  11.215  5.26   1.12   -1.08 -0.48  -20.55745      3.848164 
1 1 1 -6  5  16 o 489.134 4.4599 476.876 177.400 177.400 2294.57  61.660  2497.93  61.660  -1.34  0.06   -0.14 0.01   -20.78699      8.919718 
1 1 1 -6  5  17 o 366.536 3.3826 356.961 221.300 221.300 1272.32  35.029  1418.31  35.029  -2.42  -2.12  -0.08 -0.65  -19.91455      6.765239 
1 1 1 -6  5  18 o 141.227 1.9392 133.521 36.500  36.500  214.042  7.7313  185.456  7.7313  2.89   2.14   -0.64 -2.09  10.12085       3.878431 
1 1 1 -6  5  19 o 195.743 1.9795 189.451 195.500 195.500 332.064  10.881  438.107  10.881  -8.50  -2.36  -1.59 -0.96  -27.08722      3.959054 
1 1 1 -6  5  20 o 141.293 1.6014 132.172 33.500  33.500  208.554  6.3950  190.992  6.3950  0.81   0.54   -0.15 -0.36  6.214905       3.202732 
1 1 1 -6  5  21 o 123.428 1.6846 102.662 261.700 261.700 163.407  5.8701  141.740  5.8701  -0.22  -1.53  0.49  -0.15  8.777077       3.369290 
1 1 1 -6  5  22 o 230.907 2.1155 223.020 96.300  96.300  497.810  13.792  570.207  13.792  -0.10  0.94   0.06  0.01   -15.67677      4.230917 
1 1 1 -6  5  23 o 216.217 2.3420 209.830 23.900  23.900  422.310  14.269  515.563  14.269  8.95   3.96   -1.80 -1.98  -21.56462      4.684077 
1 1 1 -6  5  24 o 80.761  1.7652 64.420  219.700 219.700 57.364   4.0088  73.638   4.0088  -0.73  -0.60  -0.02 -0.09  -10.07531      3.530487 
1 1 1 -6  5  25 o 331.743 2.9819 322.025 343.100 343.100 1063.91  27.966  1140.70  27.966  3.08   -0.93  -1.05 0.70   -11.57339      5.963703 
1 1 1 -6  5  26 o 278.393 2.9456 271.354 116.000 116.000 781.243  23.194  770.935  23.194  -0.07  0.14   0.07  0.09   1.851410       5.891245 
1 1 1 -6  5  27 o 106.615 1.8520 98.666  108.900 108.900 116.113  5.5837  111.388  5.5837  -0.09  0.27   0.15  0.11   2.215775       3.703910 
1 1 1 -6  5  28 o 89.997  2.1282 85.668  31.800  31.800  62.519   5.2974  102.034  5.2974  5.06   3.14   -0.39 -0.79  -21.95383      4.256319 
1 1 1 -6  5  29 o 84.046  2.1866 75.882  346.700 346.700 81.704   5.1542  60.514   5.1542  3.21   -0.76  -0.75 0.38   12.60586       4.373160 
1 1 1 -6  5  30 o 163.741 2.1229 160.016 254.400 254.400 272.123  9.8312  264.725  9.8312  -0.14  -0.50  0.58  -0.35  2.258820       4.245834 
1 1 1 -6  5  31 o 187.992 2.3286 182.452 358.800 358.800 398.305  12.313  312.163  12.313  7.11   -0.15  -1.32 0.06   22.91109       4.657187 
1 1 1 -6  5  32 o 214.266 2.7080 208.583 169.500 169.500 422.788  16.369  498.955  16.369  -2.91  0.54   -0.41 0.16   -17.77411      5.416077 
1 1 1 -6  5  33 o 62.706  3.8797 55.366  47.100  47.100  45.529   6.8245  33.884   6.8245  0.57   0.61   0.01  -0.19  9.285145       7.759327 
1 1 1 -6  5  34 o 237.917 2.6595 231.779 40.200  40.200  568.680  17.897  565.769  17.897  0.06   0.05   -0.04 -0.24  0.6118164      5.318989 
1 1 1 -6  5  35 f 39.444  9.7276 28.969  0.0000  0.0000  16.417   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  5  36 o 87.735  3.7766 79.927  328.000 328.000 71.968   9.3539  82.897   9.3539  0.47   -0.29  -0.08 0.17   -6.228317      7.553136 
1 1 1 -6  5  37 o 181.521 2.8703 176.963 6.5000  6.5000  290.783  14.651  372.725  14.651  2.56   0.29   -0.24 -0.05  -22.57095      5.740541 
1 1 1 -6  5  38 o 27.898  11.098 23.080  0.0000  0.0000  4.3906   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  5  39 o 44.559  10.718 39.445  0.0000  0.0000  21.237   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  5  40 o 184.763 3.4618 180.084 341.900 341.900 351.536  18.087  336.121  18.087  0.07   -0.02  -0.01 0.00   4.171524       6.923566 
1 1 1 -6  5  41 o 65.035  11.649 59.702  0.0000  0.0000  45.529   14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  5  42 o 83.582  10.420 79.254  0.0000  0.0000  73.066   17.419  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  5  43 o 37.087  15.315 27.753  0.0000  0.0000  7.7313   18.421  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  5  44 o 87.248  12.499 83.290  0.0000  0.0000  82.563   21.810  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  5  45 o 131.210 9.5841 127.887 0.0000  0.0000  182.020  25.151  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  5  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  5  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  5  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  6  1  o 491.909 4.8330 480.912 131.200 131.200 2421.71  67.243  2426.72  67.243  -0.07  0.08   0.22  1.66   -0.5093384     9.666059 
1 1 1 -6  6  2  o 113.573 1.4346 106.691 220.900 220.900 96.832   4.4861  165.794  4.4861  -12.40 -10.75 -0.56 -3.94  -30.35981      2.869112 
1 1 1 -6  6  3  o 285.890 2.8175 275.430 313.400 313.400 856.122  22.764  780.384  22.764  3.37   -3.56  0.15  2.69   13.24603       5.634963 
1 1 1 -6  6  4  o 355.464 3.2136 349.082 248.000 248.000 1260.54  32.309  1268.41  32.309  -0.16  -0.39  2.28  -2.21  -1.107605      6.427124 
1 1 1 -6  6  5  f 59.582  0.9689 36.585  124.700 124.700 40.231   1.6226  31.068   1.6226  -0.34  0.49   0.03  0.07   7.689449       1.937771 
1 1 1 -6  6  6  o 326.880 2.8341 318.427 262.000 262.000 1051.51  26.201  1086.72  26.201  -0.07  -0.50  0.17  -0.05  -5.387360      5.668267 
1 1 1 -6  6  7  o 280.395 2.4815 271.411 315.500 315.500 748.218  19.662  825.722  19.662  2.33   -2.29  -0.02 1.00   -13.82053      4.963015 
1 1 1 -6  6  8  o 140.243 1.3043 131.709 271.500 271.500 235.137  5.1065  161.689  5.1065  0.32   -11.94 2.77  0.15   26.18575       2.608622 
1 1 1 -6  6  9  o 682.042 5.1289 664.454 350.600 350.600 4412.28  98.837  4910.23  98.837  3.84   -0.64  -0.41 0.14   -36.50458      10.25789 
1 1 1 -6  6  10 o 654.736 4.9550 638.678 252.300 252.300 4430.75  91.726  4155.24  91.726  -1.00  -3.13  0.72  -0.51  21.03986       9.910095 
1 1 1 -6  6  11 o 627.458 5.2591 611.332 184.800 184.800 4065.57  93.301  3821.12  93.301  -2.63  -0.22  -0.71 -0.12  19.47882       10.51820 
1 1 1 -6  6  12 o 343.549 3.1385 333.315 349.400 349.400 1169.48  30.496  1192.29  30.496  0.42   -0.08  -0.33 0.13   -3.320038      6.276964 
1 1 1 -6  6  13 o 543.367 4.2807 529.666 330.700 330.700 2862.49  65.764  3049.71  65.764  0.67   -0.37  -0.03 0.05   -17.22791      8.561353 
1 1 1 -6  6  14 o 195.972 1.7832 184.661 42.800  42.800  398.448  9.8789  370.052  9.8789  0.78   0.73   -0.03 -0.36  7.244843       3.566323 
1 1 1 -6  6  15 o 306.485 2.8422 298.351 197.400 197.400 865.381  24.578  1017.19  24.578  -7.51  -2.35  -1.80 -1.25  -24.76633      5.684389 
1 1 1 -6  6  16 o 386.472 3.0959 377.356 351.600 351.600 1525.93  33.836  1463.17  33.836  1.73   -0.26  -1.03 0.31   8.119232       6.191884 
1 1 1 -6  6  17 o 295.538 2.7775 284.584 17.100  17.100  954.720  23.146  796.515  23.146  9.10   2.80   -2.23 -1.52  26.76563       5.555038 
1 1 1 -6  6  18 o 254.071 2.3256 243.599 95.400  95.400  621.463  16.703  670.523  16.703  -0.02  0.17   0.01  0.00   -9.654846      4.651258 
1 1 1 -6  6  19 o 212.937 2.0707 204.956 121.400 121.400 427.799  12.456  480.104  12.456  -0.21  0.35   0.01  0.02   -12.28192      4.141459 
1 1 1 -6  6  20 o 236.942 2.3041 228.199 343.600 343.600 524.488  15.415  600.130  15.415  4.61   -1.36  -1.44 0.93   -15.96231      4.608110 
1 1 1 -6  6  21 o 238.023 2.4531 230.930 229.800 229.800 640.457  16.417  497.762  16.417  -5.77  -6.84  0.29  -1.72  29.97501       4.906209 
1 1 1 -6  6  22 o 141.120 1.7161 133.419 163.300 163.300 219.435  6.8245  179.967  6.8245  -5.26  1.58   -1.34 0.89   13.98373       3.432173 
1 1 1 -6  6  23 o 134.391 1.5205 123.962 57.900  57.900  153.576  5.7269  209.938  5.7269  4.97   7.92   0.85  -1.76  -20.96948      3.040908 
1 1 1 -6  6  24 o 266.541 2.4881 259.542 306.800 306.800 723.115  18.756  699.158  18.756  0.07   -0.10  0.00  0.01   4.494171       4.976202 
1 1 1 -6  6  25 o 200.534 2.0713 195.654 288.400 288.400 385.038  11.740  420.163  11.740  0.48   -1.43  0.28  0.21   -8.757843      4.142666 
1 1 1 -6  6  26 o 153.739 1.9029 149.540 157.200 157.200 218.767  8.2563  254.942  8.2563  -2.31  0.97   -0.35 0.36   -11.76505      3.805741 
1 1 1 -6  6  27 o 127.170 2.0773 120.902 80.900  80.900  189.417  7.3972  136.491  7.3972  1.20   7.44   1.47  -0.49  20.80915       4.154657 
1 1 1 -6  6  28 o 57.186  2.9623 53.313  161.100 161.100 16.942   4.2474  53.737   4.2474  -7.07  2.41   -0.70 0.54   -32.17162      5.924586 
1 1 1 -6  6  29 f 60.481  2.4386 36.077  187.600 187.600 32.643   4.1520  40.852   4.1520  -1.24  -0.17  -0.47 -0.13  -6.786003      4.877209 
1 1 1 -6  6  30 o 185.901 2.1129 180.879 350.700 350.700 379.645  11.072  313.929  11.072  4.92   -0.81  -0.96 0.32   17.67499       4.225725 
1 1 1 -6  6  31 o 30.638  4.8193 17.580  120.300 120.300 2.4817   4.5815  16.990   4.5815  -0.97  1.67   0.13  0.23   -20.97906      9.638556 
1 1 1 -6  6  32 o 402.880 3.5477 392.671 116.500 116.500 1658.08  40.422  1600.47  40.422  -0.23  0.46   0.06  0.09   7.148895       7.095479 
1 1 1 -6  6  33 o 98.961  2.6459 92.764  10.900  10.900  80.033   7.3018  118.069  7.3018  3.45   0.66   -0.48 -0.19  -19.21777      5.291793 
1 1 1 -6  6  34 o 91.021  2.9552 88.255  339.700 339.700 56.219   7.2541  115.110  7.2541  8.84   -3.28  -1.10 0.94   -32.35064      5.910371 
1 1 1 -6  6  35 o 164.496 2.6243 160.078 338.900 338.900 246.399  12.170  297.130  12.170  3.03   -1.17  -0.56 0.51   -15.42007      5.248560 
1 1 1 -6  6  36 o 85.792  4.2798 79.910  10.100  10.100  64.093   10.308  84.806   10.308  1.11   0.20   -0.23 -0.09  -12.07117      8.559630 
1 1 1 -6  6  37 o 159.538 3.3319 155.475 167.300 167.300 251.124  15.033  260.287  15.033  -0.12  0.03   -0.04 0.02   -2.871719      6.663778 
1 1 1 -6  6  38 o 97.672  4.4852 94.308  138.800 138.800 88.767   12.361  104.182  12.361  -0.50  0.44   -0.03 0.22   -7.891121      8.970449 
1 1 1 -6  6  39 o 105.350 4.2516 101.484 333.900 333.900 130.239  12.551  95.305   12.551  1.92   -0.94  -0.29 0.37   16.58006       8.503226 
1 1 1 -6  6  40 o 186.895 5.0688 182.162 0.0000  0.0000  352.347  18.946  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  6  41 o 21.876  10.261 11.974  0.0000  0.0000  -10.8334 11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  6  42 o 36.357  14.962 32.616  0.0000  0.0000  7.2063   17.515  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  6  43 o 52.654  16.879 49.560  0.0000  0.0000  31.975   20.092  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  6  44 o 109.305 9.8893 106.539 0.0000  0.0000  126.612  21.619  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  6  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  6  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  6  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  7  1  o 415.128 3.9386 402.616 203.200 203.200 1548.36  46.054  1910.63  46.054  -10.77 -4.61  -1.35 -1.42  -43.63394      7.877125 
1 1 1 -6  7  2  o 422.753 3.9434 412.392 244.600 244.600 1776.24  47.151  1801.16  47.151  -0.15  -0.31  0.23  -0.28  -2.946411      7.886794 
1 1 1 -6  7  3  o 239.877 2.4866 228.541 100.100 100.100 611.870  16.847  540.427  16.847  -0.74  4.16   1.35  0.50   14.89156       4.973204 
1 1 1 -6  7  4  o 353.281 5.4978 344.284 238.300 238.300 1230.66  54.930  1269.46  54.930  -0.18  -0.30  0.08  -0.15  -5.491364      10.99555 
1 1 1 -6  7  5  o 468.870 4.5382 459.219 7.8000  7.8000  2174.26  60.180  2227.14  60.180  1.49   0.20   -2.21 -0.62  -5.638885      9.076305 
1 1 1 -6  7  6  o 425.372 3.9878 414.973 76.300  76.300  1757.96  47.963  1864.44  47.963  0.38   1.56   0.40  -0.21  -12.51517      7.975551 
1 1 1 -6  7  7  o 215.898 2.2093 204.363 224.300 224.300 543.625  13.363  394.774  13.363  -13.85 -13.50 -0.14 -5.21  34.47260       4.418637 
1 1 1 -6  7  8  o 215.731 2.0397 208.504 49.900  49.900  424.697  12.408  508.166  12.408  2.79   3.31   0.13  -0.78  -19.34567      4.079366 
1 1 1 -6  7  9  o 1069.30 15.192 1042.22 0.0000  0.0000  11501.36 324.905 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  7  10 o 167.916 1.4502 152.641 283.300 283.300 260.717  6.8723  304.098  6.8723  0.79   -3.34  0.87  0.43   -12.91751      2.900388 
1 1 1 -6  7  11 o 355.643 3.0425 345.720 196.900 196.900 1174.63  30.543  1359.66  30.543  -7.99  -2.43  -1.96 -1.31  -26.01288      6.084984 
1 1 1 -6  7  12 o 489.687 4.3428 476.685 69.500  69.500  2466.67  60.132  2335.14  60.132  0.68   1.82   0.51  -0.45  13.42975       8.685537 
1 1 1 -6  7  13 o 201.044 1.7304 177.849 13.500  13.500  423.838  9.8312  385.133  9.8312  2.01   0.48   -0.68 -0.35  9.625793       3.460765 
1 1 1 -6  7  14 o 224.258 2.1372 215.632 5.0000  5.0000  514.704  13.554  491.510  13.554  0.83   0.07   -0.47 -0.08  5.171265       4.274449 
1 1 1 -6  7  15 o 79.276  1.2132 39.669  52.400  52.400  62.805   2.7203  62.900   2.7203  0.00   0.00   0.02  -0.07  -0.6019592E-01 2.426356 
1 1 1 -6  7  16 o 270.933 2.3246 259.974 141.600 141.600 702.403  17.801  766.926  17.801  -0.88  0.70   -0.04 0.17   -11.90756      4.649262 
1 1 1 -6  7  17 o 123.497 1.5167 113.019 345.000 345.000 150.092  5.2974  155.008  5.2974  0.17   -0.05  -0.11 0.06   -1.990173      3.033423 
1 1 1 -6  7  18 o 267.695 2.3258 261.231 20.900  20.900  715.957  17.610  717.913  17.610  0.05   0.02   -0.33 -0.29  -0.3655090     4.651671 
1 1 1 -6  7  19 o 77.421  1.7177 62.527  7.3000  7.3000  50.397   3.7225  70.345   3.7225  1.73   0.22   -0.29 -0.08  -12.88317      3.435350 
1 1 1 -6  7  20 f 353.593 3.2808 343.268 210.400 210.400 1308.88  32.786  1195.68  32.786  -3.95  -2.31  -0.73 -1.30  16.00732       6.561589 
1 1 1 -6  7  21 o 250.407 2.7366 244.426 204.000 204.000 646.089  19.376  609.293  19.376  -1.68  -0.75  -0.63 -0.70  7.347092       5.473205 
1 1 1 -6  7  22 o 275.022 3.0617 268.255 95.100  95.100  745.211  23.814  769.455  23.814  -0.04  0.44   0.17  0.03   -4.407623      6.123472 
1 1 1 -6  7  23 o 92.540  1.9345 82.428  139.900 139.900 89.960   5.0588  81.513   5.0588  -0.61  0.51   -0.06 0.33   4.564064       3.868971 
1 1 1 -6  7  24 o 181.295 2.0315 177.604 200.300 200.300 309.872  10.404  348.481  10.404  -5.50  -2.04  -2.68 -2.30  -10.64807      4.063082 
1 1 1 -6  7  25 o 221.281 2.1619 214.804 56.100  56.100  524.965  13.506  456.385  13.506  3.14   4.68   0.61  -1.49  15.49600       4.323779 
1 1 1 -6  7  26 o 55.326  2.4950 39.275  205.200 205.200 25.866   3.8657  35.841   3.8657  -3.12  -1.47  -1.28 -1.54  -9.014183      4.990088 
1 1 1 -6  7  27 o 256.014 2.4616 250.063 6.4000  6.4000  696.056  17.801  617.740  17.801  4.24   0.48   -1.03 -0.23  15.29507       4.923210 
1 1 1 -6  7  28 o 216.912 2.1869 211.232 38.400  38.400  454.572  13.410  487.836  13.410  1.17   0.93   -0.11 -0.48  -7.667572      4.373703 
1 1 1 -6  7  29 o 225.061 2.2728 219.606 114.100 114.100 488.647  14.460  526.158  14.460  -0.83  1.86   0.54  0.60   -8.333557      4.545574 
1 1 1 -6  7  30 o 81.998  2.3113 77.841  198.400 198.400 87.669   5.2019  49.681   5.2019  -9.71  -3.23  -2.14 -1.60  23.16415       4.622603 
1 1 1 -6  7  31 o 83.804  2.4043 76.901  32.200  32.200  63.759   5.6792  77.265   5.6792  1.04   0.66   -0.14 -0.30  -8.058052      4.808527 
1 1 1 -6  7  32 o 214.972 2.3101 208.827 342.400 342.400 438.298  14.031  488.074  14.031  3.04   -0.97  -0.85 0.60   -11.57736      4.620198 
1 1 1 -6  7  33 o 88.455  2.8045 84.980  152.900 152.900 80.033   7.0154  76.836   7.0154  -0.30  0.15   -0.33 0.46   1.807434       5.609032 
1 1 1 -6  7  34 o 49.976  4.1803 42.846  71.800  71.800  28.539   5.8701  21.905   5.8701  0.12   0.37   0.07  -0.05  6.636818       8.360644 
1 1 1 -6  7  35 o 121.170 3.0187 117.112 311.900 311.900 133.246  10.308  162.071  10.308  0.20   -0.22  0.00  0.01   -11.89462      6.037430 
1 1 1 -6  7  36 o 227.747 2.8525 221.952 169.800 169.800 514.084  18.374  526.683  18.374  -0.44  0.08   -0.44 0.16   -2.766022      5.704999 
1 1 1 -6  7  37 o 134.638 3.1985 131.359 164.000 164.000 173.525  12.170  190.944  12.170  -0.84  0.24   -0.32 0.20   -6.468948      6.396939 
1 1 1 -6  7  38 o 117.196 3.7875 112.784 353.200 353.200 142.122  12.551  134.773  12.551  0.35   -0.04  -0.31 0.07   3.135551       7.574962 
1 1 1 -6  7  39 o 171.858 3.6392 167.587 185.700 185.700 277.802  17.658  318.606  17.658  -1.01  -0.10  -0.17 -0.03  -11.87143      7.278317 
1 1 1 -6  7  40 o 63.936  11.585 58.667  0.0000  0.0000  44.097   14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  7  41 o 37.064  14.473 24.037  0.0000  0.0000  10.738   15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  7  42 o 82.645  10.019 78.870  0.0000  0.0000  71.729   16.560  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  7  43 o 137.385 8.0070 133.907 0.0000  0.0000  195.812  22.001  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  7  44 o 37.769  16.012 29.439  0.0000  0.0000  7.3495   20.999  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  7  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  7  46 o 115.836 8.1781 111.656 0.0000  0.0000  141.311  18.946  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  7  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  8  1  o 212.395 2.1906 204.102 47.700  47.700  413.672  13.124  490.413  13.124  2.82   3.10   0.08  -0.88  -18.06544      4.381155 
1 1 1 -6  8  2  f 361.315 3.4877 351.953 272.900 272.900 1235.05  35.602  1379.51  35.602  0.12   -2.42  0.35  0.04   -19.99100      6.975489 
1 1 1 -6  8  3  o 588.000 8.0128 572.557 231.700 231.700 3667.31  133.102 3275.69  133.102 -2.23  -2.82  0.21  -0.86  33.30133       16.02568 
1 1 1 -6  8  4  o 501.499 4.9508 488.901 160.700 160.700 2592.80  70.202  2444.67  70.202  -0.82  0.29   -0.10 0.08   14.76929       9.901625 
1 1 1 -6  8  5  o 507.402 4.7119 494.044 31.700  31.700  2470.10  67.577  2687.29  67.577  2.58   1.59   -0.31 -0.61  -21.40234      9.423740 
1 1 1 -6  8  6  o 664.253 6.1095 647.250 280.300 280.300 4482.10  114.776 4360.45  114.776 0.12   -0.64  0.23  0.09   9.156799       12.21899 
1 1 1 -6  8  7  o 420.261 3.9602 408.778 235.200 235.200 1710.86  47.056  1825.45  47.056  -1.22  -1.75  0.25  -0.67  -13.63269      7.920490 
1 1 1 -6  8  8  o 318.750 3.2164 311.220 137.500 137.500 964.170  28.969  1070.40  28.969  -3.27  3.00   -0.15 1.69   -16.66415      6.432898 
1 1 1 -6  8  9  f 535.958 4.5861 520.572 46.500  46.500  3040.69  69.439  2715.64  69.439  4.98   5.25   0.10  -1.97  30.32410       9.172263 
1 1 1 -6  8  10 o 303.850 2.4223 296.145 172.500 172.500 890.770  20.808  956.916  20.808  -1.04  0.14   -0.18 0.05   -10.88461      4.844614 
1 1 1 -6  8  11 o 135.850 2.0328 124.996 69.900  69.900  204.402  7.7790  165.794  7.7790  0.90   2.46   0.46  -0.39  14.21010       4.065685 
1 1 1 -6  8  12 o 172.636 1.7333 156.689 322.900 322.900 277.038  8.4472  319.895  8.4472  2.63   -1.99  -0.32 1.13   -12.41231      3.466627 
1 1 1 -6  8  13 o 343.385 2.8501 334.668 37.800  37.800  1166.57  27.680  1192.96  27.680  0.31   0.24   -0.06 -0.22  -3.842834      5.700190 
1 1 1 -6  8  14 o 429.361 3.6552 418.125 176.000 176.000 1881.23  44.383  1809.51  44.383  -0.87  0.06   -0.29 0.04   8.353027       7.310455 
1 1 1 -6  8  15 o 317.370 2.6428 307.641 275.900 275.900 1029.41  23.719  986.361  23.719  0.10   -1.01  0.45  0.09   6.781830       5.285521 
1 1 1 -6  8  16 o 276.124 3.0299 268.966 84.400  84.400  712.759  23.623  815.032  23.623  0.21   2.14   0.30  -0.06  -18.51932      6.059768 
1 1 1 -6  8  17 o 348.210 2.9184 339.260 85.600  85.600  1172.15  28.730  1255.38  28.730  0.07   0.96   0.14  -0.02  -11.95123      5.836727 
1 1 1 -6  8  18 o 138.681 1.5331 125.575 190.200 190.200 194.857  6.0132  189.894  6.0132  -0.32  -0.06  -0.30 -0.11  1.789459       3.066224 
1 1 1 -6  8  19 o 216.259 2.1160 206.830 195.700 195.700 489.410  12.933  446.888  12.933  -2.30  -0.64  -0.61 -0.37  9.831314       4.232087 
1 1 1 -6  8  20 o 74.538  1.6350 64.104  109.800 109.800 60.800   3.4361  50.588   3.4361  -0.99  2.76   1.44  1.19   6.850838       3.270043 
1 1 1 -6  8  21 o 329.545 3.0369 321.167 70.600  70.600  1061.43  28.300  1113.79  28.300  0.19   0.53   0.06  -0.05  -7.943237      6.073748 
1 1 1 -6  8  22 f 286.236 2.7764 280.514 51.700  51.700  822.143  22.478  818.420  22.478  0.15   0.19   0.50  -2.08  0.6502686      5.552895 
1 1 1 -6  8  23 o 264.848 2.6213 257.294 176.600 176.600 635.685  19.567  772.128  19.567  -6.93  0.41   -1.04 0.12   -25.75876      5.242651 
1 1 1 -6  8  24 o 269.375 2.6771 261.594 183.100 183.100 690.854  20.378  763.394  20.378  -4.40  -0.24  -1.57 -0.17  -13.46463      5.354277 
1 1 1 -6  8  25 o 149.511 1.8449 142.702 45.400  45.400  243.822  7.7790  204.450  7.7790  2.17   2.20   0.01  -0.60  13.16704       3.689775 
1 1 1 -6  8  26 o 99.720  1.9649 95.035  79.500  79.500  84.138   5.4883  116.208  5.4883  0.98   5.28   1.27  -0.49  -16.08028      3.929858 
1 1 1 -6  8  27 o 45.082  4.8422 39.344  330.700 330.700 7.4927   5.3451  39.420   5.3451  3.51   -1.97  -0.22 0.36   -35.26318      9.684426 
1 1 1 -6  8  28 o 136.597 1.9523 133.117 223.900 223.900 192.042  7.5404  181.590  7.5404  -1.38  -1.33  -0.12 -3.04  3.825699       3.904510 
1 1 1 -6  8  29 o 55.946  3.2688 47.185  4.6000  4.6000  24.244   5.0588  39.468   5.0588  2.33   0.19   -0.56 -0.09  -13.60586      6.537516 
1 1 1 -6  8  30 o 105.019 2.1214 96.157  12.000  12.000  107.379  6.2996  113.536  6.2996  0.46   0.10   -0.30 -0.13  -2.931091      4.242831 
1 1 1 -6  8  31 o 240.220 2.5432 234.133 77.800  77.800  565.387  17.276  591.063  17.276  0.06   0.27   0.04  -0.02  -5.344162      5.086302 
1 1 1 -6  8  32 o 42.541  5.5472 26.111  70.700  70.700  29.016   6.3473  10.070   6.3473  0.60   1.72   0.20  -0.16  22.36837       11.09440 
1 1 1 -6  8  33 f 96.322  3.2258 90.918  26.300  26.300  97.453   8.7812  88.815   8.7812  0.32   0.16   -0.07 -0.09  4.483940       6.451603 
1 1 1 -6  8  34 o 205.696 2.5130 200.712 50.800  50.800  448.081  14.604  400.739  14.604  1.32   1.62   0.11  -0.54  11.50783       5.026061 
1 1 1 -6  8  35 o 174.133 2.7682 169.807 204.400 204.400 280.331  13.601  328.914  13.601  -1.37  -0.62  -0.14 -0.16  -13.95001      5.536460 
1 1 1 -6  8  36 o 87.289  3.8091 82.938  160.700 160.700 52.115   8.9721  105.948  8.9721  -2.35  0.82   -0.13 0.10   -30.83599      7.618300 
1 1 1 -6  8  37 o 64.565  6.3569 58.411  0.0000  0.0000  42.140   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  8  38 o 105.826 3.2555 102.265 104.000 104.000 107.379  9.7357  118.213  9.7357  -0.10  0.39   0.11  0.06   -5.118477      6.510911 
1 1 1 -6  8  39 o 105.624 7.5455 102.419 0.0000  0.0000  113.917  15.940  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  8  40 f 31.024  13.294 26.679  0.0000  0.0000  1.2886   14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  8  41 o 45.605  14.939 37.881  0.0000  0.0000  22.955   15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  8  42 o 108.292 7.4699 105.508 0.0000  0.0000  120.885  16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  8  43 o 110.132 9.0350 107.074 0.0000  0.0000  127.471  19.901  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  8  44 o 28.392  12.944 23.080  0.0000  0.0000  -6.6336  16.369  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  8  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  8  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  9  1  o 497.970 5.3649 485.121 324.600 324.600 2542.07  75.547  2426.05  75.547  0.84   -0.59  -0.11 0.31   11.64905       10.72975 
1 1 1 -6  9  2  o 336.922 3.4763 328.430 200.600 200.600 1163.56  33.121  1108.63  33.121  -0.25  -0.09  -0.02 -0.02  8.151794       6.952613 
1 1 1 -6  9  3  o 301.561 3.2133 293.698 55.000  55.000  943.362  27.394  877.073  27.394  0.93   1.33   0.18  -0.49  10.99091       6.426510 
1 1 1 -6  9  4  o 263.980 2.7454 250.369 190.500 190.500 658.306  20.474  737.098  20.474  -3.96  -0.73  -1.43 -0.55  -14.92392      5.490722 
1 1 1 -6  9  5  o 458.583 4.3206 446.937 311.100 311.100 2053.47  56.028  2157.46  56.028  0.57   -0.66  0.03  0.19   -11.33832      8.641167 
1 1 1 -6  9  6  o 210.976 2.1491 204.570 343.000 343.000 505.398  12.742  388.856  12.742  8.29   -2.53  -1.49 1.00   27.61975       4.298272 
1 1 1 -6  9  7  o 733.503 7.9017 714.963 17.200  17.200  5386.43  163.932 5410.81  163.932 0.06   0.02   -0.08 -0.06  -1.662415      15.80332 
1 1 1 -6  9  8  o 250.351 2.6223 231.145 285.700 285.700 642.509  18.565  611.680  18.565  0.05   -0.16  0.01  0.01   6.157318       5.244700 
1 1 1 -6  9  9  o 162.853 1.8651 136.197 308.600 308.600 262.196  8.5903  268.353  8.5903  0.06   -0.08  0.01  0.05   -1.890167      3.730110 
1 1 1 -6  9  10 o 356.230 3.8653 347.766 317.700 317.700 1253.43  38.943  1287.12  38.943  0.56   -0.51  -0.07 0.74   -4.729156      7.730565 
1 1 1 -6  9  11 o 560.946 4.2877 546.719 65.200  65.200  3242.23  68.007  3060.31  68.007  0.19   0.41   0.02  -0.02  16.21588       8.575363 
1 1 1 -6  9  12 o 174.887 1.6503 166.177 323.400 323.400 297.035  8.1608  314.931  8.1608  0.58   -0.43  -0.09 0.31   -5.116592      3.300657 
1 1 1 -6  9  13 o 109.148 1.4074 85.837  69.700  69.700  114.920  4.3429  123.462  4.3429  0.28   0.74   0.48  -0.42  -3.913322      2.814862 
1 1 1 -6  9  14 o 242.067 2.0843 235.798 297.200 297.200 595.215  14.269  577.223  14.269  0.24   -0.47  0.21  0.29   3.716339       4.168667 
1 1 1 -6  9  15 o 125.620 1.5550 114.171 57.900  57.900  137.493  5.4883  179.586  5.4883  1.84   2.93   0.30  -0.61  -16.75394      3.110002 
1 1 1 -6  9  16 o 316.233 2.6588 308.162 147.600 147.600 960.065  23.767  1042.29  23.767  -0.79  0.50   -0.03 0.07   -13.00125      5.317648 
1 1 1 -6  9  17 o 285.669 2.4454 278.669 263.800 263.800 807.157  19.758  826.104  19.758  -0.06  -0.51  0.31  -0.07  -3.316132      4.890823 
1 1 1 -6  9  18 o 214.612 2.0222 208.387 306.700 306.700 439.443  12.265  482.681  12.265  1.25   -1.67  0.14  0.48   -10.07352      4.044458 
1 1 1 -6  9  19 f 192.012 2.0479 186.708 51.300  51.300  377.354  11.120  360.555  11.120  0.96   1.20   0.32  -1.42  4.374451       4.095769 
1 1 1 -6  9  20 o 159.566 1.7130 151.022 17.700  17.700  253.892  7.7313  255.562  7.7313  0.05   0.02   -0.09 -0.06  -0.5234070     3.426093 
1 1 1 -6  9  21 o 357.968 3.2429 349.047 187.500 187.500 1281.54  32.834  1285.69  32.834  -0.08  -0.01  -0.31 -0.08  -0.5799255     6.485858 
1 1 1 -6  9  22 o 114.810 1.6644 110.206 130.200 130.200 121.935  5.3928  142.218  5.3928  -1.73  2.05   0.16  0.93   -8.833191      3.328793 
1 1 1 -6  9  23 o 197.618 2.3829 192.611 24.800  24.800  379.597  13.315  402.600  13.315  0.17   0.08   -0.01 -0.01  -5.820068      4.765870 
1 1 1 -6  9  24 o 256.955 2.5096 250.153 343.000 343.000 684.745  18.231  638.023  18.231  1.53   -0.47  -0.36 0.24   9.091446       5.019172 
1 1 1 -6  9  25 o 28.809  4.8263 13.699  167.800 167.800 13.029   4.1997  4.0088   4.1997  -1.28  0.28   -0.24 0.11   14.42730       9.652545 
1 1 1 -6  9  26 o 129.891 1.8450 124.635 349.500 349.500 164.743  6.7768  173.048  6.7768  0.40   -0.07  -0.17 0.07   -3.196503      3.690022 
1 1 1 -6  9  27 o 213.727 2.3685 208.273 208.900 208.900 462.733  14.317  452.281  14.317  -0.36  -0.20  -0.22 -0.34  2.445068       4.737019 
1 1 1 -6  9  28 f 325.975 3.2026 317.643 183.600 183.600 1125.62  29.493  1007.69  29.493  -3.75  -0.24  -0.79 -0.10  18.08826       6.405126 
1 1 1 -6  9  29 f 74.835  3.3883 60.290  117.600 117.600 48.058   7.1109  64.952   7.1109  -0.58  1.11   0.14  0.20   -11.28779      6.776659 
1 1 1 -6  9  30 o 291.156 3.0020 283.721 309.400 309.400 841.185  24.721  858.795  24.721  0.21   -0.26  0.04  0.21   -3.024200      6.004044 
1 1 1 -6  9  31 o 78.720  3.0659 69.158  191.300 191.300 60.562   6.8245  63.759   6.8245  -0.31  -0.06  -0.41 -0.17  -2.030952      6.131737 
1 1 1 -6  9  32 o 60.462  4.5838 45.631  228.900 228.900 30.114   7.7313  44.145   7.7313  -1.00  -1.14  0.07  -0.53  -11.60297      9.167675 
1 1 1 -6  9  33 o 115.600 2.8694 112.503 220.200 220.200 110.099  9.2585  160.305  9.2585  -1.79  -1.51  -0.04 -0.21  -21.71523      5.738799 
1 1 1 -6  9  34 o 86.144  3.8669 80.340  182.900 182.900 69.152   9.4016  80.367   9.4016  -0.78  -0.04  -0.36 -0.04  -6.509529      7.733793 
1 1 1 -6  9  35 o 190.584 2.9677 185.795 251.400 251.400 379.406  15.988  350.295  15.988  -0.18  -0.53  0.08  -0.06  7.637512       5.935311 
1 1 1 -6  9  36 o 152.796 2.7290 148.953 91.700  91.700  225.687  11.788  243.297  11.788  -0.03  1.06   0.60  0.03   -5.762650      5.458071 
1 1 1 -6  9  37 o 167.937 2.7429 163.600 233.900 233.900 284.149  13.029  282.574  13.029  -0.03  -0.05  0.08  -0.26  0.4688873      5.485800 
1 1 1 -6  9  38 o 92.276  6.8269 89.455  0.0000  0.0000  86.619   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  9  39 o 24.066  11.096 16.858  0.0000  0.0000  -8.4949  12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  9  40 o 97.434  8.0084 94.306  0.0000  0.0000  97.930   15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  9  41 o 40.106  13.254 36.910  0.0000  0.0000  17.324   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  9  42 o 86.235  9.9062 83.374  0.0000  0.0000  78.888   17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  9  43 o 64.373  14.890 58.755  0.0000  0.0000  49.108   18.803  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  9  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  9  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  10 1  o 383.557 3.9650 373.986 5.0000  5.0000  1518.87  42.999  1427.05  42.999  1.20   0.10   -0.29 -0.05  11.96970       7.930054 
1 1 1 -6  10 2  o 163.803 2.0261 156.378 28.900  28.900  332.016  9.2107  211.513  9.2107  12.25  6.76   -1.37 -2.17  36.78290       4.052162 
1 1 1 -6  10 3  o 351.008 3.6922 342.293 72.500  72.500  1158.98  36.604  1309.60  36.604  0.63   1.99   0.21  -0.15  -21.45499      7.384308 
1 1 1 -6  10 4  o 351.243 3.5884 340.930 143.300 143.300 1238.77  35.650  1230.76  35.650  -0.04  0.03   -0.02 0.05   1.141327       7.176899 
1 1 1 -6  10 5  o 501.228 4.8043 488.103 198.500 198.500 2561.64  68.102  2471.20  68.102  -1.03  -0.35  -0.43 -0.32  9.021576       9.608697 
1 1 1 -6  10 6  o 66.689  1.9777 55.886  219.300 219.300 47.915   3.7225  41.186   3.7225  -1.13  -0.93  -0.29 -1.44  5.045113       3.955426 
1 1 1 -6  10 7  o 416.249 4.0036 405.455 272.000 272.000 1662.32  47.104  1808.55  47.104  0.06   -1.68  0.27  0.02   -17.56479      8.007125 
1 1 1 -6  10 8  o 147.009 2.8698 137.194 246.200 246.200 249.358  11.836  185.503  11.836  -1.20  -2.72  0.28  -0.30  21.71803       5.739695 
1 1 1 -6  10 9  o 79.388  1.5775 37.677  224.400 224.400 57.555   3.5316  68.770   3.5316  -1.78  -1.74  -0.04 -1.98  -7.063477      3.154910 
1 1 1 -6  10 10 o 79.520  1.5087 62.651  315.200 315.200 59.416   3.3884  67.196   3.3884  0.32   -0.32  -0.00 0.13   -4.891258      3.017329 
1 1 1 -6  10 11 o 645.642 6.0117 629.280 179.500 179.500 4096.21  109.765 4268.16  109.765 -0.48  0.00   -0.06 0.00   -13.31616      12.02342 
1 1 1 -6  10 12 o 247.184 2.3900 239.041 317.400 317.400 592.447  16.703  630.483  16.703  1.10   -1.01  -0.06 0.73   -7.693893      4.780010 
1 1 1 -6  10 13 o 340.184 3.0510 330.515 260.300 260.300 1240.68  29.303  1078.85  29.303  -0.85  -5.02  0.73  -0.26  23.78601       6.102015 
1 1 1 -6  10 14 o 449.105 4.0169 437.724 289.600 289.600 1979.26  51.017  2062.21  51.017  0.07   -0.19  0.01  0.01   -9.234406      8.033796 
1 1 1 -6  10 15 o 191.348 1.7552 185.380 105.000 105.000 356.928  9.4971  375.732  9.4971  -0.27  1.00   0.41  0.23   -4.913361      3.510417 
1 1 1 -6  10 16 o 222.513 2.0334 217.137 336.700 336.700 515.372  12.790  475.809  12.790  2.47   -1.07  -0.73 0.78   8.890091       4.066884 
1 1 1 -6  10 17 o 246.567 2.2455 240.358 271.100 271.100 588.343  15.653  628.812  15.653  0.01   -0.60  0.07  0.00   -8.206680      4.490982 
1 1 1 -6  10 18 o 256.929 2.4775 250.440 170.900 170.900 632.821  17.992  689.279  17.992  -1.70  0.27   -0.32 0.10   -10.98700      4.955060 
1 1 1 -6  10 19 o 213.677 1.9912 207.762 341.000 341.000 438.059  12.026  476.095  12.026  1.94   -0.67  -0.48 0.38   -8.900375      3.982427 
1 1 1 -6  10 20 o 251.512 2.3347 245.049 74.600  74.600  637.928  16.608  628.574  16.608  0.08   0.29   0.28  -0.17  1.859543       4.669304 
1 1 1 -6  10 21 f 71.034  1.6154 61.425  34.200  34.200  49.538   3.2452  51.447   3.2452  0.21   0.14   -0.13 -0.32  -1.343689      3.230887 
1 1 1 -6  10 22 f 99.141  1.6437 91.886  236.000 236.000 86.285   4.5815  111.197  4.5815  -1.73  -2.57  0.23  -0.57  -12.56394      3.287450 
1 1 1 -6  10 23 o 323.125 2.8931 314.894 128.000 128.000 1032.51  26.439  1059.86  26.439  -0.19  0.24   0.02  0.09   -4.231445      5.786146 
1 1 1 -6  10 24 o 76.089  1.8413 68.273  91.000  91.000  56.076   3.9611  59.846   3.9611  -0.00  0.17   0.05  0.00   -2.477501      3.682589 
1 1 1 -6  10 25 o 159.174 1.8342 155.167 103.400 103.400 259.571  8.2563  247.688  8.2563  -0.07  0.31   0.07  0.04   3.732803       3.668474 
1 1 1 -6  10 26 o 103.130 2.0311 98.995  43.900  43.900  100.650  5.9178  112.486  5.9178  1.54   1.48   -0.07 -1.72  -5.738167      4.062210 
1 1 1 -6  10 27 o 49.205  4.2185 41.617  113.500 113.500 29.684   5.7746  19.519   5.7746  -0.32  0.74   0.11  0.12   10.32937       8.436940 
1 1 1 -6  10 28 o 30.145  8.3990 21.392  0.0000  0.0000  9.4494   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  10 29 o 353.773 3.5016 344.848 24.000  24.000  1288.17  35.029  1224.36  35.029  0.97   0.43   -0.19 -0.21  9.018066       7.003251 
1 1 1 -6  10 30 o 65.584  3.8937 53.012  33.000  33.000  50.110   7.1586  36.843   7.1586  0.95   0.61   -0.12 -0.27  10.11472       7.787404 
1 1 1 -6  10 31 o 146.523 2.5717 141.763 351.800 351.800 228.789  10.642  201.968  10.642  1.89   -0.27  -0.70 0.21   9.152451       5.143470 
1 1 1 -6  10 32 f 59.567  5.5935 54.903  35.900  35.900  60.466   8.1131  18.278   8.1131  2.26   1.64   -0.08 -0.24  36.00148       11.18701 
1 1 1 -6  10 33 o 69.016  7.2261 63.893  0.0000  0.0000  48.154   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  10 34 o 39.147  11.273 29.024  0.0000  0.0000  16.178   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  10 35 o 57.931  9.5562 51.855  0.0000  0.0000  34.409   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  10 36 o 78.885  3.5540 75.071  219.000 219.000 65.907   7.9222  59.655   7.9222  -0.29  -0.24  -0.04 -0.20  3.962646       7.108006 
1 1 1 -6  10 37 o 85.359  3.9816 79.285  343.600 343.600 48.869   9.1153  103.561  9.1153  2.34   -0.69  -0.13 0.08   -32.03640      7.963286 
1 1 1 -6  10 38 o 60.486  8.0479 55.998  0.0000  0.0000  37.607   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  10 39 o 39.057  12.917 29.942  0.0000  0.0000  16.178   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  10 40 o 60.150  13.572 56.693  0.0000  0.0000  41.138   15.940  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  10 41 o 57.839  11.995 54.521  0.0000  0.0000  37.511   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  10 42 o 26.319  12.402 21.588  0.0000  0.0000  -14.8899 17.133  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  10 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  10 44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  11 1  o 469.874 4.7632 457.522 308.000 308.000 2332.18  63.234  2095.28  63.234  1.87   -2.39  0.13  0.51   25.20911       9.526345 
1 1 1 -6  11 2  o 448.777 4.6673 437.112 202.700 202.700 2128.92  59.178  1909.68  59.178  -2.13  -0.89  -0.22 -0.22  24.42688       9.334608 
1 1 1 -6  11 3  o 350.523 3.8439 340.954 155.600 155.600 1283.40  38.084  1178.21  38.084  -0.97  0.44   -0.09 0.11   15.00385       7.687898 
1 1 1 -6  11 4  o 279.407 3.0378 266.504 266.000 266.000 793.747  24.005  768.978  24.005  -0.01  -0.12  0.02  -0.00  4.432404       6.075666 
1 1 1 -6  11 5  o 97.140  1.4553 85.340  323.500 323.500 80.033   3.9611  109.909  3.9611  3.45   -2.55  -0.36 1.17   -15.37737      2.910625 
1 1 1 -6  11 6  o 377.294 3.6168 367.326 337.000 337.000 1496.82  38.561  1355.27  38.561  1.85   -0.79  -0.21 0.22   18.75851       7.233635 
1 1 1 -6  11 7  o 108.733 1.4356 81.362  106.200 106.200 133.102  4.3906  104.277  4.3906  -0.69  2.37   0.46  0.29   13.25513       2.871254 
1 1 1 -6  11 8  f 299.792 3.0168 292.255 32.700  32.700  906.614  25.580  892.536  25.580  0.12   0.08   -0.03 -0.06  2.348053       6.033613 
1 1 1 -6  11 9  o 198.622 2.0814 184.748 238.800 238.800 390.240  11.692  399.164  11.692  -0.35  -0.57  0.48  -0.93  -2.246582      4.162763 
1 1 1 -6  11 10 f 485.497 4.5983 473.306 317.300 317.300 2329.08  63.139  2396.23  63.139  0.42   -0.39  -0.02 0.19   -6.915375      9.196638 
1 1 1 -6  11 11 o 253.950 2.5847 247.652 160.700 160.700 640.314  18.565  650.479  18.565  -0.21  0.07   -0.14 0.11   -2.001434      5.169332 
1 1 1 -6  11 12 o 90.347  1.8919 79.275  268.900 268.900 89.101   4.8201  74.545   4.8201  -0.03  -1.31  0.29  -0.01  8.055550       3.783790 
1 1 1 -6  11 13 o 258.792 2.6212 253.456 267.500 267.500 679.448  19.185  661.360  19.185  -0.06  -1.31  2.02  -0.18  3.494598       5.242376 
1 1 1 -6  11 14 o 364.487 3.4258 355.922 130.500 130.500 1318.52  35.316  1343.19  35.316  -0.51  0.60   0.16  1.03   -3.384674      6.851518 
1 1 1 -6  11 15 o 91.345  1.3486 68.939  70.500  70.500  81.942   3.4839  84.997   3.4839  0.20   0.57   0.95  -0.76  -1.671875      2.697212 
1 1 1 -6  11 16 o 207.885 1.8855 202.290 228.500 228.500 407.277  11.072  458.294  11.072  -1.52  -1.72  0.05  -0.38  -12.27052      3.770992 
1 1 1 -6  11 17 o 244.356 2.4589 238.828 93.000  93.000  614.448  16.990  581.279  16.990  -0.09  1.75   0.90  0.10   6.786850       4.917848 
1 1 1 -6  11 18 o 188.935 1.8867 185.247 117.900 117.900 378.118  10.070  336.932  10.070  -2.57  4.86   1.59  2.33   10.89949       3.773418 
1 1 1 -6  11 19 o 184.943 1.8932 180.545 248.000 248.000 315.074  9.8789  370.673  9.8789  -2.19  -5.41  1.20  -1.16  -15.03125      3.786436 
1 1 1 -6  11 20 o 56.748  1.8166 51.273  165.500 165.500 34.361   2.9112  30.162   2.9112  -1.01  0.26   -0.76 0.42   3.700302       3.633221 
1 1 1 -6  11 21 o 105.201 1.6045 99.389  330.700 330.700 114.299  4.7724  107.236  4.7724  0.50   -0.28  -0.16 0.27   3.356995       3.209000 
1 1 1 -6  11 22 f 200.308 2.0917 194.755 269.900 269.900 425.317  11.836  378.738  11.836  -0.01  -3.33  1.04  -0.00  11.62677       4.183351 
1 1 1 -6  11 23 f 149.857 1.8809 143.395 67.900  67.900  218.672  7.9699  230.984  7.9699  0.31   0.76   0.34  -0.33  -4.108185      3.761702 
1 1 1 -6  11 24 o 157.046 1.8480 151.772 122.900 122.900 246.352  8.2085  247.402  8.2085  -0.04  0.06   0.25  0.56   -0.3342743     3.695943 
1 1 1 -6  11 25 o 100.074 2.0694 93.740  357.300 357.300 88.003   5.8223  113.345  5.8223  2.23   -0.11  -0.39 0.04   -12.66142      4.138772 
1 1 1 -6  11 26 o 213.864 2.3592 208.413 214.300 214.300 450.468  14.269  465.835  14.269  -0.18  -0.12  -0.02 -0.05  -3.592758      4.718487 
1 1 1 -6  11 27 o 128.723 1.9950 124.880 66.900  66.900  175.720  7.2541  156.344  7.2541  0.11   0.25   0.01  -0.01  7.526199       3.989929 
1 1 1 -6  11 28 o 138.237 2.2337 133.657 251.700 251.700 190.849  8.7335  191.946  8.7335  -0.01  -0.03  0.08  -0.06  -0.3970184     4.467360 
1 1 1 -6  11 29 o 84.908  2.8743 79.422  167.600 167.600 64.666   6.8723  80.320   6.8723  -1.26  0.28   -0.33 0.15   -9.217873      5.748503 
1 1 1 -6  11 30 o 59.469  4.2156 52.513  247.800 247.800 29.875   7.0154  41.806   7.0154  -0.22  -0.55  0.07  -0.07  -10.03134      8.431232 
1 1 1 -6  11 31 f 125.028 2.8343 120.113 176.600 176.600 154.244  10.022  159.398  10.022  -0.08  0.00   -0.03 0.00   -2.061211      5.668625 
1 1 1 -6  11 32 o 31.279  10.850 19.127  0.0000  0.0000  9.1153   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  11 33 o 38.172  10.538 30.037  0.0000  0.0000  15.463   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  11 34 o 108.881 3.4750 106.141 28.100  28.100  105.375  10.642  134.248  10.642  0.53   0.28   -0.03 -0.04  -13.25898      6.950100 
1 1 1 -6  11 35 o 28.463  11.168 13.549  0.0000  0.0000  5.3928   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  11 36 f 191.690 3.7755 186.836 61.300  61.300  344.281  20.426  400.023  20.426  0.62   1.13   0.10  -0.16  -14.53954      7.550986 
1 1 1 -6  11 37 o 59.598  12.708 52.772  0.0000  0.0000  39.277   14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  11 38 o 134.860 6.3344 131.445 0.0000  0.0000  185.503  17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  11 39 o 112.585 9.3469 109.734 0.0000  0.0000  133.198  21.046  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  11 40 o 89.591  12.891 86.890  0.0000  0.0000  88.719   23.098  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  11 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  11 42 o 46.913  13.731 41.596  0.0000  0.0000  26.057   13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  11 43 o 125.318 8.3210 120.949 0.0000  0.0000  165.746  20.855  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  12 1  o 132.297 1.5828 114.541 60.000  60.000  183.451  5.9178  166.891  5.9178  0.28   0.49   0.04  -0.07  6.258743       3.165619 
1 1 1 -6  12 2  o 433.455 4.4994 422.085 233.200 233.200 1800.53  55.121  1967.38  55.121  -1.75  -2.34  0.18  -0.61  -19.24576      8.998742 
1 1 1 -6  12 3  o 300.197 3.2265 292.601 138.300 138.300 915.539  27.394  889.004  27.394  -0.44  0.39   -0.04 0.31   4.419525       6.453033 
1 1 1 -6  12 4  o 160.614 1.9747 153.753 292.400 292.400 228.598  8.9244  289.351  8.9244  3.01   -7.30  1.41  1.40   -18.91266      3.949484 
1 1 1 -6  12 5  o 209.770 2.3188 202.258 323.300 323.300 418.302  13.745  462.876  13.745  2.41   -1.79  -0.30 0.99   -10.62457      4.637567 
1 1 1 -6  12 6  o 326.348 3.3301 317.869 171.400 171.400 1086.82  30.734  1046.30  30.734  -0.83  0.13   -0.33 0.10   6.207794       6.660196 
1 1 1 -6  12 7  o 366.475 3.5845 357.092 224.800 224.800 1288.31  37.129  1403.52  37.129  -1.28  -1.27  -0.00 -0.27  -15.71811      7.168971 
1 1 1 -6  12 8  o 139.070 1.7665 131.542 287.800 287.800 214.329  6.9200  173.716  6.9200  1.26   -3.95  0.70  0.50   14.60170       3.533076 
1 1 1 -6  12 9  o 145.849 2.0718 136.946 336.000 336.000 240.720  8.4949  186.697  8.4949  7.93   -3.53  -1.74 1.93   18.52045       4.143509 
1 1 1 -6  12 10 o 252.064 2.5546 245.932 111.600 111.600 594.451  18.183  678.923  18.183  -1.24  3.12   0.41  0.39   -16.75597      5.109241 
1 1 1 -6  12 11 o 229.453 2.4362 222.413 107.800 107.800 457.722  15.701  601.085  15.701  -4.51  14.09  2.46  1.75   -31.24016      4.872427 
1 1 1 -6  12 12 o 104.837 1.6921 90.418  342.300 342.300 103.657  5.0110  116.447  5.0110  0.90   -0.29  -0.20 0.15   -6.099953      3.384137 
1 1 1 -6  12 13 o 181.216 2.0887 175.754 238.700 238.700 349.579  10.690  308.345  10.690  -1.70  -2.80  0.45  -0.87  11.37691       4.177487 
1 1 1 -6  12 14 o 272.830 2.8767 265.728 284.500 284.500 723.783  22.192  767.594  22.192  0.48   -1.87  0.80  0.44   -8.028961      5.753405 
1 1 1 -6  12 15 o 201.072 2.3366 194.448 291.000 291.000 378.738  13.267  431.664  13.267  1.87   -4.87  1.52  1.36   -13.16096      4.673192 
1 1 1 -6  12 16 o 219.673 2.2290 214.741 250.100 250.100 463.019  13.840  503.585  13.840  -0.80  -2.22  0.63  -0.52  -9.233170      4.457920 
1 1 1 -6  12 17 o 336.283 2.8511 328.342 105.100 105.100 1170.91  27.107  1095.51  27.107  -1.26  4.65   2.49  1.45   11.21140       5.702252 
1 1 1 -6  12 18 o 370.159 3.0960 360.825 116.900 116.900 1334.46  32.405  1412.54  32.405  -0.43  0.85   0.09  0.12   -10.54636      6.192072 
1 1 1 -6  12 19 o 188.642 1.9176 184.110 1.8000  1.8000  331.730  10.213  381.506  10.213  2.31   0.07   -0.37 -0.02  -13.19333      3.835268 
1 1 1 -6  12 20 o 90.066  1.7818 57.869  277.800 277.800 85.760   4.5338  76.740   4.5338  0.24   -1.78  1.43  0.40   5.007362       3.563606 
1 1 1 -6  12 21 o 245.946 2.3422 239.019 270.000 270.000 670.953  16.226  543.959  16.226  0.00   -9.50  1.87  0.00   25.81744       4.684439 
1 1 1 -6  12 22 o 49.485  2.9245 43.404  311.100 311.100 32.309   3.9611  17.849   3.9611  1.51   -1.74  0.06  0.42   14.61093       5.848979 
1 1 1 -6  12 23 f 225.934 2.2935 220.259 309.200 309.200 526.349  14.651  496.378  14.651  1.02   -1.25  0.16  0.79   6.632645       4.586910 
1 1 1 -6  12 24 o 30.627  4.5213 11.088  243.800 243.800 6.9200   3.8657  12.599   3.8657  -0.15  -0.30  0.02  -0.03  -9.581827      9.042505 
1 1 1 -6  12 25 o 207.808 2.3811 202.291 67.500  67.500  453.617  13.983  412.002  13.983  0.67   1.61   0.30  -0.30  10.01294       4.762183 
1 1 1 -6  12 26 o 191.591 2.2027 186.501 152.100 152.100 380.313  11.931  355.163  11.931  -1.29  0.68   -0.37 0.54   6.563644       4.405339 
1 1 1 -6  12 27 o 61.731  3.0680 54.525  93.600  93.600  41.186   5.3451  35.364   5.3451  -0.05  0.83   0.54  0.07   4.715923       6.136067 
1 1 1 -6  12 28 o 76.866  2.5730 71.235  333.200 333.200 55.169   5.5837  63.425   5.5837  0.72   -0.36  -0.23 0.31   -5.370552      5.145988 
1 1 1 -6  12 29 o 261.192 2.7461 254.583 209.100 209.100 667.373  20.283  701.114  20.283  -0.35  -0.19  -0.04 -0.06  -6.459045      5.492265 
1 1 1 -6  12 30 o 180.619 2.3800 175.998 255.700 255.700 298.466  12.122  356.881  12.122  -0.33  -1.28  0.09  -0.05  -16.17056      4.759901 
1 1 1 -6  12 31 f 139.487 2.4966 135.581 289.700 289.700 209.222  9.8312  181.590  9.8312  0.41   -1.16  0.20  0.16   9.904938       4.993175 
1 1 1 -6  12 32 o 134.176 2.5285 130.778 355.200 355.200 186.076  9.5925  175.338  9.5925  0.11   -0.01  -0.01 0.00   4.001434       5.056970 
1 1 1 -6  12 33 o 107.865 2.9409 104.435 231.500 231.500 117.831  8.9721  116.160  8.9721  -0.07  -0.09  0.10  -0.42  0.7742691      5.881750 
1 1 1 -6  12 34 o 167.729 2.8309 163.428 257.100 257.100 300.900  13.410  265.632  13.410  -0.26  -1.14  0.20  -0.10  10.51343       5.661888 
1 1 1 -6  12 35 o 45.108  10.547 35.798  0.0000  0.0000  22.096   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  12 36 o 80.424  7.8032 77.290  0.0000  0.0000  66.527   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  12 37 o 127.652 6.1687 124.419 0.0000  0.0000  166.032  15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  12 38 o 95.207  8.8473 90.780  0.0000  0.0000  94.971   16.847  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  12 39 o 98.032  9.4686 95.549  0.0000  0.0000  101.891  18.565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  12 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  12 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  12 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  13 1  o 231.333 2.4974 222.825 89.500  89.500  566.151  16.322  506.018  16.322  0.02   2.29   0.43  -0.01  12.99692       4.994880 
1 1 1 -6  13 2  o 70.660  1.5271 65.130  323.400 323.400 40.470   3.0066  60.419   3.0066  6.89   -5.12  -1.04 3.46   -14.11589      3.054206 
1 1 1 -6  13 3  o 347.231 3.7274 338.735 313.800 313.800 1189.38  36.604  1227.37  36.604  0.75   -0.79  0.04  0.85   -5.470184      7.454858 
1 1 1 -6  13 4  o 88.578  1.6583 56.989  203.200 203.200 81.847   4.1520  75.213   4.1520  -0.47  -0.20  -0.13 -0.14  3.744514       3.316697 
1 1 1 -6  13 5  o 78.115  1.4256 59.671  0.0000  0.0000  61.039   3.1498  61.039   3.1498  0.00   -0.00  0.14  -0.12  0.000000       2.851234 
1 1 1 -6  13 6  o 245.107 2.6506 240.633 304.600 304.600 612.395  18.374  590.633  18.374  1.25   -1.81  1.27  3.35   4.439346       5.301282 
1 1 1 -6  13 7  o 161.997 1.9106 156.545 318.700 318.700 283.911  8.7335  242.104  8.7335  5.05   -4.43  -0.39 3.00   12.90344       3.821208 
1 1 1 -6  13 8  o 295.937 3.0336 289.367 299.300 299.300 892.917  25.389  861.658  25.389  0.79   -1.40  0.81  1.33   5.281403       6.067186 
1 1 1 -6  13 9  o 268.321 2.8404 261.014 177.100 177.100 651.004  21.476  794.701  21.476  -6.30  0.32   -0.86 0.09   -26.77708      5.680708 
1 1 1 -6  13 10 f 46.547  2.1100 41.723  330.200 330.200 19.615   2.7680  23.862   2.7680  1.24   -0.71  -0.59 1.01   -4.562500      4.220084 
1 1 1 -6  13 11 o 83.479  2.1880 72.413  115.100 115.100 82.563   5.1065  58.032   5.1065  -1.90  4.05   0.73  0.87   14.69250       4.376058 
1 1 1 -6  13 12 o 113.182 1.7753 107.089 310.600 310.600 101.939  5.5837  157.442  5.5837  8.45   -9.85  0.45  2.95   -24.51943      3.550506 
1 1 1 -6  13 13 o 225.988 2.5573 219.304 335.600 335.600 457.531  16.274  568.346  16.274  7.92   -3.60  -1.16 1.33   -24.51793      5.114568 
1 1 1 -6  13 14 o 121.911 1.7725 109.504 66.600  66.600  154.340  6.1087  143.220  6.1087  0.37   0.85   0.32  -0.34  4.560593       3.545021 
1 1 1 -6  13 15 o 329.544 3.3334 321.460 9.7000  9.7000  1075.65  31.068  1102.19  31.068  0.59   0.10   -0.41 -0.14  -4.025940      6.666747 
1 1 1 -6  13 16 o 107.578 1.8604 95.933  180.800 180.800 102.607  5.6314  129.857  5.6314  -2.96  -0.04  -0.64 -0.02  -12.66548      3.720843 
1 1 1 -6  13 17 o 172.899 2.0982 168.782 120.600 120.600 296.701  10.261  301.902  10.261  -0.13  0.21   0.16  0.30   -1.504318      4.196434 
1 1 1 -6  13 18 o 39.246  4.0317 21.627  113.300 113.300 8.8767   4.0088  24.435   4.0088  -0.59  1.36   0.09  0.10   -20.25979      8.063401 
1 1 1 -6  13 19 o 111.727 1.5533 107.183 322.300 322.300 144.222  4.8679  106.997  4.8679  6.07   -4.70  -0.57 2.21   16.65877       3.106614 
1 1 1 -6  13 20 o 172.833 1.9332 168.947 77.600  77.600  294.505  9.4494  303.621  9.4494  0.14   0.63   0.65  -0.30  -2.637009      3.866326 
1 1 1 -6  13 21 o 148.063 1.7892 143.672 321.700 321.700 220.915  7.4927  217.956  7.4927  0.23   -0.19  -0.24 1.00   0.9992065      3.578341 
1 1 1 -6  13 22 o 59.880  2.3976 53.487  47.400  47.400  29.589   4.0088  42.856   4.0088  0.49   0.53   0.00  -0.06  -11.07814      4.795112 
1 1 1 -6  13 23 o 181.680 2.0809 176.896 308.500 308.500 294.362  10.642  368.716  10.642  2.92   -3.67  0.15  0.65   -20.46294      4.161863 
1 1 1 -6  13 24 o 122.923 1.8980 115.630 108.400 108.400 162.453  6.5859  140.500  6.5859  -0.75  2.26   0.68  0.51   8.929588       3.796008 
1 1 1 -6  13 25 o 58.184  2.7489 55.498  128.400 128.400 39.181   4.4861  29.064   4.4861  -1.77  2.23   0.44  1.86   8.694355       5.497740 
1 1 1 -6  13 26 o 79.670  2.4162 73.616  106.100 106.100 66.480   5.4405  60.800   5.4405  -0.16  0.54   0.34  0.22   3.564163       4.832328 
1 1 1 -6  13 27 o 131.464 2.3380 127.459 102.400 102.400 181.733  8.6858  164.839  8.6858  -0.10  0.44   0.07  0.03   6.425461       4.676020 
1 1 1 -6  13 28 o 178.702 3.0311 174.217 300.600 300.600 324.762  15.319  316.458  15.319  0.10   -0.16  0.06  0.12   2.323410       6.062119 
1 1 1 -6  13 29 o 252.632 2.9451 246.489 131.200 131.200 593.354  20.999  690.281  20.999  -2.64  3.02   0.11  0.82   -19.18353      5.890143 
1 1 1 -6  13 30 o 125.088 2.7794 121.511 297.700 297.700 161.260  9.8312  153.051  9.8312  0.24   -0.45  0.25  0.36   3.281120       5.558889 
1 1 1 -6  13 31 o 115.570 2.5730 112.505 100.900 100.900 116.447  8.3517  153.003  8.3517  -0.45  2.35   0.36  0.14   -15.81578      5.145969 
1 1 1 -6  13 32 o 42.421  8.5688 26.215  0.0000  0.0000  19.090   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  13 33 o 207.564 2.7151 202.229 179.500 179.500 433.669  15.940  433.191  15.940  -0.01  0.00   -0.26 0.00   0.1149597      5.430210 
1 1 1 -6  13 34 o 80.940  5.3361 76.190  0.0000  0.0000  66.336   8.6381  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  13 35 o 40.465  10.056 31.273  0.0000  0.0000  17.849   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  13 36 o 26.194  11.313 19.826  0.0000  0.0000  0.2386   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  13 37 o 46.481  14.848 42.429  0.0000  0.0000  24.864   15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  13 38 o 68.872  12.633 64.255  0.0000  0.0000  53.737   16.751  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  13 39 o 66.035  13.817 61.789  0.0000  0.0000  51.065   17.658  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  13 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  13 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  14 1  f 172.534 1.9386 166.980 345.800 345.800 281.572  9.4494  314.740  9.4494  0.51   -0.13  -0.03 0.02   -9.612091      3.877206 
1 1 1 -6  14 2  o 264.217 2.9127 257.607 149.700 149.700 682.550  21.762  716.482  21.762  -0.72  0.42   -0.13 0.23   -6.421204      5.825355 
1 1 1 -6  14 3  o 201.106 2.3614 194.878 118.900 118.900 378.786  13.410  431.951  13.410  -2.04  3.69   0.71  1.13   -13.21806      4.722890 
1 1 1 -6  14 4  o 122.591 1.7680 117.543 325.300 325.300 177.677  6.0610  125.371  6.0610  5.72   -3.96  -0.40 1.06   21.33340       3.535955 
1 1 1 -6  14 5  o 132.142 1.7065 123.908 311.600 311.600 195.144  6.3473  155.437  6.3473  3.37   -3.80  0.14  1.19   15.02413       3.413023 
1 1 1 -6  14 6  o 87.323  1.4698 72.533  144.000 144.000 72.588   3.6270  80.081   3.6270  -0.74  0.54   -0.14 0.42   -4.290222      2.939694 
1 1 1 -6  14 7  o 123.864 1.6776 120.078 66.200  66.200  162.548  5.8701  144.747  5.8701  0.77   1.75   0.49  -0.54  7.185730       3.355290 
1 1 1 -6  14 8  o 203.840 2.7815 198.866 290.800 290.800 410.379  16.035  422.120  16.035  0.17   -0.44  0.31  0.27   -2.879715      5.562949 
1 1 1 -6  14 9  o 34.858  2.4447 25.931  299.300 299.300 8.1131   2.2908  17.038   2.2908  1.70   -3.03  0.55  0.90   -12.80125      4.889488 
1 1 1 -6  14 10 o 71.411  1.6697 66.609  133.700 133.700 68.627   3.2452  36.032   3.2452  -7.71  8.06   0.12  2.64   22.82238       3.339433 
1 1 1 -6  14 11 o 142.889 1.8707 137.618 202.700 202.700 237.189  7.4927  173.954  7.4927  -7.44  -3.11  -1.11 -1.12  22.12714       3.741395 
1 1 1 -6  14 12 o 28.138  3.7397 17.556  325.600 325.600 5.4883   2.8634  11.120   2.8634  1.26   -0.87  -0.18 0.46   -10.33634      7.479462 
1 1 1 -6  14 13 o 292.327 3.1765 284.570 78.000  78.000  822.763  26.248  891.677  26.248  0.54   2.54   0.82  -0.37  -11.78711      6.353043 
1 1 1 -6  14 14 o 164.336 2.1334 159.921 340.400 340.400 298.180  9.8789  243.965  9.8789  3.36   -1.19  -0.47 0.38   16.49509       4.266806 
1 1 1 -6  14 15 o 271.658 3.0472 264.277 357.300 357.300 810.307  23.337  672.719  23.337  5.76   -0.27  -0.91 0.08   25.32382       6.094305 
1 1 1 -6  14 16 o 297.103 3.1633 290.270 147.800 147.800 882.418  26.582  888.240  26.582  -0.26  0.17   -0.80 1.68   -0.9798584     6.326643 
1 1 1 -6  14 17 f 286.458 3.1866 279.437 39.000  39.000  825.149  25.819  820.950  25.819  0.13   0.10   -0.19 -0.89  0.7330627      6.373231 
1 1 1 -6  14 18 o 56.129  2.9838 49.031  100.200 100.200 29.016   4.7247  34.266   4.7247  -0.19  1.04   0.82  0.31   -4.676388      5.967587 
1 1 1 -6  14 19 o 139.803 2.0040 132.171 148.000 148.000 201.061  7.9222  190.371  7.9222  -0.53  0.33   -0.14 0.29   3.823303       4.008070 
1 1 1 -6  14 20 o 103.920 1.7548 100.237 194.000 194.000 112.867  5.1542  103.418  5.1542  -1.35  -0.34  -0.95 -0.51  4.546463       3.509611 
1 1 1 -6  14 21 o 121.243 1.8682 116.746 356.600 356.600 117.688  6.2996  179.920  6.2996  6.94   -0.41  -0.86 0.10   -25.66414      3.736363 
1 1 1 -6  14 22 o 165.729 2.0002 160.587 301.600 301.600 237.618  9.3062  315.122  9.3062  4.31   -7.00  0.69  1.36   -23.38274      4.000402 
1 1 1 -6  14 23 o 54.399  3.1389 32.179  112.000 112.000 31.880   4.8201  27.585   4.8201  -0.11  0.28   0.08  0.08   3.947819       6.277812 
1 1 1 -6  14 24 o 190.674 2.1292 185.764 82.600  82.600  394.821  11.454  334.737  11.454  0.48   3.74   0.82  -0.22  15.75586       4.258487 
1 1 1 -6  14 25 o 69.653  2.5095 64.342  201.100 201.100 42.808   4.9156  54.835   4.9156  -0.81  -0.31  -0.12 -0.11  -8.633102      5.019053 
1 1 1 -6  14 26 o 143.359 2.3069 139.705 135.900 135.900 204.784  9.3539  207.218  9.3539  -0.06  0.06   -0.01 0.17   -0.8488922     4.613794 
1 1 1 -6  14 27 f 91.598  2.6718 88.531  128.400 128.400 62.757   6.7291  108.763  6.7291  -2.65  3.35   0.12  0.49   -25.11304      5.343649 
1 1 1 -6  14 28 o 99.456  2.5111 94.354  106.800 106.800 97.596   7.0632  100.936  7.0632  -0.09  0.30   0.47  0.31   -1.679474      5.022256 
1 1 1 -6  14 29 o 42.771  6.9180 36.791  0.0000  0.0000  18.565   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  14 30 o 81.250  3.4214 79.191  192.100 192.100 59.464   7.8267  74.068   7.8267  -0.11  -0.02  -0.00 -0.00  -8.986832      6.842854 
1 1 1 -6  14 31 o 82.252  3.4017 78.404  41.900  41.900  60.705   7.8745  76.311   7.8745  0.30   0.27   -0.00 -0.04  -9.486511      6.803393 
1 1 1 -6  14 32 o 63.101  5.8993 59.012  0.0000  0.0000  40.422   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  14 33 o 81.456  5.1851 79.026  0.0000  0.0000  67.243   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  14 34 o 79.956  5.3421 76.361  0.0000  0.0000  64.905   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  14 35 o 113.858 5.9730 110.976 0.0000  0.0000  132.482  13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  14 36 o 37.688  12.214 33.652  0.0000  0.0000  15.606   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  14 37 f 22.895  10.399 10.126  0.0000  0.0000  -4.5338  10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  14 38 o 55.155  13.608 50.577  0.0000  0.0000  36.079   14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  14 39 o 117.330 8.6027 114.354 0.0000  0.0000  145.940  20.187  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  15 1  o 147.694 2.0978 142.836 350.700 350.700 253.272  8.6858  186.076  8.6858  8.49   -1.39  -1.73 0.58   22.74821       4.195641 
1 1 1 -6  15 2  o 303.523 3.4196 295.760 68.500  68.500  946.178  29.350  902.224  29.350  0.24   0.62   0.12  -0.12  7.240601       6.839104 
1 1 1 -6  15 3  o 211.516 2.5610 205.757 247.800 247.800 439.968  15.319  456.433  15.319  -0.30  -0.74  0.45  -0.44  -3.892090      5.121994 
1 1 1 -6  15 4  o 82.234  1.8254 74.169  93.700  93.700  79.699   4.1997  56.648   4.1997  -0.23  3.65   0.79  0.10   14.01534       3.650823 
1 1 1 -6  15 5  o 116.845 1.7062 111.994 132.900 132.900 144.843  5.6314  128.664  5.6314  -1.07  1.15   0.04  0.58   6.923058       3.412456 
1 1 1 -6  15 6  o 301.536 3.4203 293.918 155.300 155.300 941.357  29.159  883.325  29.159  -0.41  0.19   -0.03 0.03   9.622803       6.840542 
1 1 1 -6  15 7  o 114.282 1.7295 107.057 215.100 215.100 138.161  5.5837  123.462  5.5837  -0.68  -0.48  -0.06 -0.18  6.431053       3.458978 
1 1 1 -6  15 8  o 156.218 1.9859 152.145 18.200  18.200  217.765  8.7335  272.361  8.7335  4.70   1.55   -0.79 -0.58  -17.47441      3.971744 
1 1 1 -6  15 9  f 83.095  1.7877 76.609  278.500 278.500 71.443   4.1997  66.814   4.1997  0.04   -0.24  0.08  0.03   2.785507       3.575308 
1 1 1 -6  15 10 o 50.096  2.6317 35.782  3.4000  3.4000  23.480   3.7225  26.869   3.7225  0.73   0.04   -0.72 -0.09  -3.381931      5.263303 
1 1 1 -6  15 11 o 198.877 2.4184 193.783 356.100 356.100 404.700  13.601  387.806  13.601  0.45   -0.03  -0.16 0.02   4.247437       4.836791 
1 1 1 -6  15 12 o 95.993  1.8927 92.675  177.600 177.600 80.654   5.1065  104.611  5.1065  -2.54  0.10   -0.49 0.04   -12.47880      3.785489 
1 1 1 -6  15 13 o 89.704  2.0357 80.950  171.100 171.100 74.688   5.1542  86.667   5.1542  -1.07  0.17   -0.31 0.10   -6.676796      4.071324 
1 1 1 -6  15 14 o 61.977  2.5994 58.293  353.500 353.500 59.846   4.1520  21.810   4.1520  13.19  -1.51  -2.75 0.64   30.68582       5.198719 
1 1 1 -6  15 15 o 154.525 2.1184 150.215 25.600  25.600  237.904  9.2585  240.291  9.2585  0.03   0.01   -0.01 -0.02  -0.7721100     4.236703 
1 1 1 -6  15 16 o 115.679 2.0137 109.945 174.900 174.900 129.714  6.5859  138.304  6.5859  -0.60  0.05   -0.32 0.06   -3.713005      4.027318 
1 1 1 -6  15 17 o 83.893  2.4571 80.135  352.800 352.800 48.679   5.5837  96.355   5.5837  6.65   -0.84  -0.77 0.20   -28.41491      4.914275 
1 1 1 -6  15 18 o 99.170  2.4469 95.574  171.200 171.200 111.006  6.8245  86.810   6.8245  -3.82  0.59   -1.37 0.44   12.19931       4.893778 
1 1 1 -6  15 19 o 232.960 2.7599 227.131 172.400 172.400 554.554  18.183  533.555  18.183  -0.53  0.07   -0.22 0.06   4.506912       5.519844 
1 1 1 -6  15 20 f 58.945  3.9704 50.582  167.800 167.800 47.485   6.3473  24.292   6.3473  -2.85  0.62   -0.52 0.24   19.67430       7.940770 
1 1 1 -6  15 21 o 146.493 2.4439 142.095 2.8000  2.8000  225.401  10.118  204.975  10.118  0.79   0.04   -0.21 -0.02  6.971619       4.887756 
1 1 1 -6  15 22 o 126.910 1.8879 120.552 218.000 218.000 160.878  6.7768  161.689  6.7768  -0.03  -0.02  -0.04 -0.16  -0.3196335     3.775868 
1 1 1 -6  15 23 o 92.124  2.0243 88.341  196.900 196.900 75.738   5.2496  94.828   5.2496  -1.58  -0.48  -0.30 -0.20  -10.36088      4.048606 
1 1 1 -6  15 24 o 128.632 2.2172 125.083 6.8000  6.8000  169.468  8.0654  162.262  8.0654  0.50   0.06   -0.48 -0.12  2.801155       4.434432 
1 1 1 -6  15 25 o 12.615  5.9786 5.3480  0.0000  0.0000  -4.9156  4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  15 26 o 120.037 2.0667 115.498 110.900 110.900 141.120  7.0154  147.801  7.0154  -0.13  0.33   0.17  0.15   -2.783043      4.133439 
1 1 1 -6  15 27 o 48.068  4.5136 44.354  267.900 267.900 35.077   5.5360  14.556   5.5360  -0.04  -1.16  0.09  -0.01  21.88908       9.027231 
1 1 1 -6  15 28 o 70.296  3.0506 65.352  244.900 244.900 51.972   6.0610  47.581   6.0610  -0.17  -0.37  0.22  -0.26  3.122971       6.101265 
1 1 1 -6  15 29 o 29.484  8.1501 21.592  0.0000  0.0000  9.2107   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  15 30 o 139.125 2.4506 135.551 348.200 348.200 189.178  9.6403  200.059  9.6403  0.39   -0.08  -0.14 0.06   -3.910553      4.901159 
1 1 1 -6  15 31 o 48.198  6.4857 41.945  0.0000  0.0000  23.719   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  15 32 f 76.287  5.1924 73.361  0.0000  0.0000  59.035   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  15 33 o 91.002  4.7199 88.697  0.0000  0.0000  83.947   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  15 34 o 62.637  8.0382 59.593  0.0000  0.0000  40.947   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  15 35 o 47.003  10.826 40.786  0.0000  0.0000  24.673   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  15 36 o 69.813  9.2286 67.166  0.0000  0.0000  52.019   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  15 37 o 95.000  7.5605 91.097  0.0000  0.0000  94.351   14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  16 1  o 305.546 4.2747 297.531 78.800  78.800  1019.58  36.843  861.038  36.843  0.94   4.72   0.85  -0.35  25.94363       8.549441 
1 1 1 -6  16 2  o 58.222  2.8323 51.485  103.700 103.700 38.943   4.6292  29.350   4.6292  -0.48  1.96   0.87  0.45   8.237972       5.664664 
1 1 1 -6  16 3  o 116.601 2.1788 111.963 213.700 213.700 150.140  7.1586  122.842  7.1586  -0.74  -0.49  -0.03 -0.07  11.70579       4.357651 
1 1 1 -6  16 4  o 197.068 2.2211 191.918 32.200  32.200  364.039  12.361  414.627  12.361  1.80   1.14   -0.16 -0.33  -12.83505      4.442192 
1 1 1 -6  16 5  f 40.068  2.5259 34.457  69.600  69.600  11.645   2.7680  21.237   2.7680  1.15   3.10   0.85  -0.73  -11.97027      5.051760 
1 1 1 -6  16 6  o 133.426 1.8414 129.423 82.400  82.400  148.899  6.8723  210.129  6.8723  1.06   7.97   1.39  -0.38  -22.94529      3.682702 
1 1 1 -6  16 7  o 162.170 2.5729 158.065 273.500 273.500 278.279  11.788  249.120  11.788  0.01   -0.23  0.01  0.00   8.990402       5.145764 
1 1 1 -6  16 8  o 250.509 2.8162 244.271 161.100 161.100 611.775  19.949  646.470  19.949  -0.72  0.25   -0.16 0.12   -6.924973      5.632474 
1 1 1 -6  16 9  o 140.616 2.0137 136.287 70.000  70.000  221.153  7.9699  176.054  7.9699  1.09   2.99   0.37  -0.31  16.03635       4.027399 
1 1 1 -6  16 10 o 78.947  1.9449 74.013  236.500 236.500 52.162   4.2952  73.543   4.2952  -2.15  -3.24  0.39  -0.92  -13.54097      3.889791 
1 1 1 -6  16 11 o 132.720 2.0469 127.937 78.600  78.600  175.243  7.6836  177.486  7.6836  0.01   0.04   0.03  -0.01  -0.8450317     4.093724 
1 1 1 -6  16 12 o 312.914 3.4253 304.908 73.200  73.200  1013.09  30.305  952.573  30.305  0.30   1.01   0.20  -0.13  9.669464       6.850574 
1 1 1 -6  16 13 o 140.187 2.1696 136.316 256.000 256.000 209.079  8.5903  184.931  8.5903  -0.46  -1.85  0.56  -0.30  8.612885       4.339113 
1 1 1 -6  16 14 o 92.208  2.0686 87.247  36.900  36.900  82.372   5.3928  87.955   5.3928  0.08   0.06   -0.00 -0.01  -3.027771      4.137203 
1 1 1 -6  16 15 o 236.217 2.8647 230.237 144.000 144.000 569.062  19.137  549.877  19.137  -0.04  0.03   -0.00 0.00   4.060913       5.729336 
1 1 1 -6  16 16 o 73.830  2.7180 58.312  53.800  53.800  47.056   5.6314  62.805   5.6314  0.77   1.05   0.08  -0.25  -10.66572      5.435945 
1 1 1 -6  16 17 o 53.718  2.5377 48.850  90.100  90.100  33.789   3.8179  24.435   3.8179  -0.00  1.43   0.45  0.00   8.706547       5.075490 
1 1 1 -6  16 18 o 133.041 2.2960 128.485 44.200  44.200  173.429  8.6381  181.304  8.6381  0.37   0.36   -0.01 -0.47  -2.959412      4.591937 
1 1 1 -6  16 19 o 64.941  3.2074 59.261  259.200 259.200 33.168   5.7746  52.640   5.7746  -0.20  -1.04  0.10  -0.04  -14.99169      6.414901 
1 1 1 -6  16 20 o 156.402 2.5677 152.442 344.900 344.900 242.868  11.358  247.783  11.358  0.06   -0.02  -0.02 0.01   -1.571472      5.135408 
1 1 1 -6  16 21 o 85.390  2.6976 82.126  161.300 161.300 66.002   6.4905  80.701   6.4905  -0.60  0.20   -0.08 0.06   -8.607025      5.395251 
1 1 1 -6  16 22 f 66.486  4.1062 60.518  235.700 235.700 39.659   7.6836  49.824   7.6836  -0.42  -0.61  0.09  -0.24  -7.644665      8.212481 
1 1 1 -6  16 23 o 129.642 2.6296 126.321 318.100 318.100 172.809  9.6403  164.696  9.6403  0.19   -0.17  -0.01 0.12   3.129044       5.259255 
1 1 1 -6  16 24 o 127.648 2.1426 124.484 197.600 197.600 157.060  7.7313  169.898  7.7313  -0.45  -0.14  -0.11 -0.07  -5.028564      4.285238 
1 1 1 -6  16 25 o 161.909 2.4188 157.862 63.400  63.400  254.274  11.072  272.361  11.072  0.28   0.55   0.12  -0.16  -5.585693      4.837649 
1 1 1 -6  16 26 o 44.516  3.6943 8.1530  259.800 259.800 22.335   4.6292  17.849   4.6292  -0.09  -0.52  0.25  -0.09  5.038700       7.388650 
1 1 1 -6  16 27 o 72.975  2.7867 69.564  37.200  37.200  48.010   5.7269  59.512   5.7269  0.88   0.67   -0.08 -0.30  -7.880394      5.573493 
1 1 1 -6  16 28 o 35.782  7.7541 30.638  0.0000  0.0000  13.649   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  16 29 o 59.252  5.0743 54.300  0.0000  0.0000  35.554   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  16 30 o 49.728  6.3341 45.607  0.0000  0.0000  25.294   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  16 31 o 45.333  8.0807 40.710  0.0000  0.0000  21.953   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  16 32 o 34.791  8.7747 26.163  0.0000  0.0000  13.220   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  16 33 o 69.561  7.4096 65.966  0.0000  0.0000  50.206   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  16 34 o 37.645  11.772 28.771  0.0000  0.0000  15.940   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  16 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  17 1  o 201.723 2.9952 196.515 331.900 331.900 418.158  17.085  398.066  17.085  0.66   -0.35  -0.22 0.33   4.980072       5.990322 
1 1 1 -6  17 2  o 298.163 4.2499 290.554 243.500 243.500 948.039  35.793  841.566  35.793  -0.62  -1.24  0.10  -0.13  17.85474       8.499897 
1 1 1 -6  17 3  o 270.604 3.9417 263.887 88.700  88.700  685.413  30.114  788.068  30.114  0.05   2.20   0.32  -0.01  -18.96768      7.883475 
1 1 1 -6  17 4  o 115.562 2.7015 111.912 116.500 116.500 131.623  8.8290  136.109  8.8290  -0.07  0.14   0.07  0.09   -1.940994      5.402900 
1 1 1 -6  17 5  o 143.113 2.4523 139.651 240.000 240.000 205.834  9.9266  204.593  9.9266  -0.03  -0.05  0.14  -0.24  0.4335022      4.904650 
1 1 1 -6  17 6  o 170.976 2.6027 166.699 213.300 213.300 246.304  12.456  343.661  12.456  -2.90  -1.90  -0.09 -0.21  -28.47104      5.205350 
1 1 1 -6  17 7  o 57.101  2.9362 50.901  262.900 262.900 21.380   4.4861  46.388   4.4861  -0.07  -0.54  0.01  -0.00  -21.89761      5.872418 
1 1 1 -6  17 8  o 64.433  2.0834 59.783  296.500 296.500 32.596   3.7225  51.637   3.7225  1.42   -2.85  0.36  0.47   -14.77651      4.166709 
1 1 1 -6  17 9  o 152.987 3.0516 149.100 74.200  74.200  254.226  13.172  216.047  13.172  0.23   0.81   0.08  -0.05  12.47792       6.103232 
1 1 1 -6  17 10 o 101.837 2.0721 98.528  340.000 340.000 100.125  5.9655  107.665  5.9655  0.80   -0.29  -0.59 0.50   -3.702179      4.144197 
1 1 1 -6  17 11 o 176.180 2.6057 171.713 180.400 180.400 303.096  12.981  319.322  12.981  -0.13  -0.00  -0.01 -0.00  -4.605026      5.211314 
1 1 1 -6  17 12 o 81.106  2.5185 73.512  105.400 105.400 63.568   5.7746  68.341   5.7746  -0.08  0.30   0.16  0.09   -2.942078      5.036966 
1 1 1 -6  17 13 o 242.202 3.0806 236.070 305.400 305.400 609.246  21.094  568.442  21.094  0.28   -0.39  0.02  0.06   8.423553       6.161173 
1 1 1 -6  17 14 o 61.207  2.8136 50.427  329.800 329.800 46.817   4.7724  29.350   4.7724  3.10   -1.80  -0.57 1.00   14.26880       5.627207 
1 1 1 -6  17 15 o 160.107 2.5507 156.087 332.700 332.700 251.888  11.549  262.244  11.549  0.18   -0.09  -0.04 0.05   -3.234146      5.101460 
1 1 1 -6  17 16 o 47.375  3.7560 39.349  171.700 171.700 14.938   4.7724  31.784   4.7724  -0.81  0.12   -0.05 0.01   -17.77990      7.511947 
1 1 1 -6  17 17 o 148.866 2.3576 145.372 141.400 141.400 223.206  9.9266  221.201  9.9266  -0.10  0.08   -0.13 0.57   0.6732178      4.715117 
1 1 1 -6  17 18 o 108.348 2.3434 105.194 155.700 155.700 128.760  7.1586  107.188  7.1586  -1.87  0.84   -0.44 0.50   9.954666       4.686732 
1 1 1 -6  17 19 o 48.215  3.8151 38.799  291.100 291.100 19.901   5.1542  27.250   5.1542  0.07   -0.19  0.01  0.01   -7.621563      7.630199 
1 1 1 -6  17 20 o 55.287  3.6062 48.249  342.100 342.100 28.969   5.6314  32.691   5.6314  0.23   -0.07  -0.10 0.07   -3.366497      7.212478 
1 1 1 -6  17 21 f 75.968  2.8798 73.435  325.900 325.900 64.952   6.1564  51.494   6.1564  1.19   -0.81  -0.18 0.46   8.857788       5.759650 
1 1 1 -6  17 22 o 85.948  3.1873 83.217  158.900 158.900 53.976   7.4927  98.073   7.4927  -2.09  0.81   -0.12 0.10   -25.65337      6.374589 
1 1 1 -6  17 23 o 84.789  3.5566 82.016  300.300 300.300 87.860   8.3994  58.796   8.3994  0.86   -1.47  0.11  0.20   17.13905       7.113167 
1 1 1 -6  17 24 o 218.027 4.9250 212.506 0.0000  0.0000  480.295  21.476  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  17 25 o 78.091  5.4391 75.321  0.0000  0.0000  61.803   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  17 26 o 69.172  6.6924 66.336  0.0000  0.0000  48.917   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  17 27 o 98.989  2.3184 96.475  117.000 117.000 100.173  6.4905  96.928   6.4905  -0.09  0.17   0.10  0.14   1.639183       4.636801 
1 1 1 -6  17 28 o 41.841  6.0452 37.003  0.0000  0.0000  17.897   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  17 29 f 61.164  4.4865 55.410  0.0000  0.0000  37.893   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  17 30 o 86.084  6.5418 82.305  0.0000  0.0000  76.263   11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  17 31 o 57.978  11.353 53.768  0.0000  0.0000  37.654   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  17 32 o 26.966  11.893 22.686  0.0000  0.0000  -0.8113  12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  17 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -6  18 1  o 242.566 3.2137 236.339 168.900 168.900 589.965  22.049  591.254  22.049  -0.03  0.01   -0.25 0.10   -0.2656250     6.427382 
1 1 1 -6  18 2  o 108.051 2.5863 104.171 293.900 293.900 105.613  7.8745  129.046  7.8745  0.45   -1.01  0.12  0.13   -10.84324      5.172701 
1 1 1 -6  18 3  o 179.707 3.8969 175.192 66.800  66.800  319.560  19.805  330.012  19.805  0.08   0.19   0.09  -0.09  -2.907944      7.793768 
1 1 1 -6  18 4  o 251.076 4.2607 244.820 166.800 166.800 638.787  30.257  630.626  30.257  -0.16  0.04   -0.27 0.13   1.625183       8.521435 
1 1 1 -6  18 5  o 150.731 3.2358 147.069 198.300 198.300 233.514  13.792  222.776  13.792  -0.42  -0.14  -0.26 -0.19  3.561951       6.471555 
1 1 1 -6  18 6  o 111.358 2.6725 107.610 24.400  24.400  101.891  8.3040  149.042  8.3040  2.25   1.02   -0.16 -0.18  -21.17116      5.345000 
1 1 1 -6  18 7  o 198.242 2.9988 193.097 291.500 291.500 355.926  16.751  434.909  16.751  0.97   -2.46  0.25  0.23   -19.92099      5.997639 
1 1 1 -6  18 8  o 133.986 2.9468 130.626 171.500 171.500 161.498  11.120  199.868  11.120  -1.18  0.18   -0.13 0.04   -14.31870      5.893582 
1 1 1 -6  18 9  o 78.442  2.9285 72.951  238.500 238.500 58.510   6.4905  65.096   6.4905  -0.31  -0.50  0.17  -0.33  -4.197968      5.857077 
1 1 1 -6  18 10 o 145.421 3.2154 141.206 184.200 184.200 205.309  13.220  219.722  13.220  -0.85  -0.06  -0.60 -0.09  -4.955475      6.430783 
1 1 1 -6  18 11 o 127.221 3.4362 122.462 308.800 308.800 167.655  12.361  157.919  12.361  0.24   -0.30  0.05  0.22   3.826324       6.872463 
1 1 1 -6  18 12 o 85.223  3.6345 81.603  3.7000  3.7000  79.890   8.7335  66.623   8.7335  0.64   0.04   -0.16 -0.02  7.783897       7.269052 
1 1 1 -6  18 13 o 44.026  2.8184 39.002  0.0000  0.0000  19.424   2.4817  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  18 14 o 91.400  3.9552 87.305  336.700 336.700 70.823   10.118  98.837   10.118  0.89   -0.39  -0.07 0.08   -15.32496      7.910352 
1 1 1 -6  18 15 o 110.002 2.4451 106.004 334.800 334.800 111.627  7.5881  131.623  7.5881  1.21   -0.57  -0.22 0.27   -9.089088      4.890242 
1 1 1 -6  18 16 o 62.325  2.6849 58.319  174.600 174.600 41.711   4.7247  36.413   4.7247  -0.79  0.08   -0.61 0.12   4.249771       5.369709 
1 1 1 -6  18 17 o 43.248  3.7097 38.676  292.000 292.000 15.749   4.4861  22.287   4.4861  0.28   -0.68  0.16  0.16   -7.558990      7.419383 
1 1 1 -6  18 18 o 97.209  2.7779 94.830  42.300  42.300  92.489   7.6359  97.596   7.6359  0.22   0.20   -0.02 -0.24  -2.626534      5.555885 
1 1 1 -6  18 19 o 32.138  9.2816 5.1128  0.0000  0.0000  10.929   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  18 20 f 60.403  5.1356 56.517  0.0000  0.0000  36.891   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  18 21 o 89.073  4.3131 86.369  0.0000  0.0000  79.986   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  18 22 o 142.379 3.5829 138.660 33.100  33.100  251.649  14.174  163.407  14.174  3.38   2.20   -0.14 -0.32  30.98828       7.165764 
1 1 1 -6  18 23 o 87.120  4.6015 82.671  0.0000  0.0000  76.693   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  18 24 o 79.995  5.3991 74.951  0.0000  0.0000  65.000   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  18 25 o 97.774  5.0275 94.981  0.0000  0.0000  97.071   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  18 26 o 53.497  7.4935 48.403  0.0000  0.0000  29.637   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  18 27 o 128.798 4.6687 125.536 0.0000  0.0000  168.370  12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  18 28 o 61.470  8.1520 56.554  0.0000  0.0000  39.516   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  18 29 o 71.967  7.5598 68.942  0.0000  0.0000  54.119   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  18 30 o 53.456  12.108 48.139  0.0000  0.0000  32.882   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  18 31 o 40.762  13.558 34.469  0.0000  0.0000  19.185   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  19 1  f 84.640  2.2380 80.211  229.300 229.300 77.647   5.3451  66.241   5.3451  -0.30  -0.35  0.01  -0.07  6.737953       4.476052 
1 1 1 -6  19 2  o 136.749 3.0750 133.664 190.700 190.700 197.005  11.883  179.109  11.883  -1.39  -0.26  -0.86 -0.34  6.543533       6.149915 
1 1 1 -6  19 3  o 145.262 2.9855 137.627 199.100 199.100 215.331  12.265  208.745  12.265  -0.42  -0.15  -0.59 -0.47  2.266907       5.970935 
1 1 1 -6  19 4  o 155.029 2.9063 151.112 137.600 137.600 245.540  12.742  237.380  12.742  -0.04  0.04   -0.00 0.01   2.632034       5.812581 
1 1 1 -6  19 5  o 177.757 3.7216 173.245 187.600 187.600 325.049  18.708  311.781  18.708  -0.15  -0.02  -0.04 -0.01  3.731873       7.443120 
1 1 1 -6  19 6  o 112.999 3.6989 110.132 202.000 202.000 117.688  11.788  140.118  11.788  -2.03  -0.82  -0.84 -0.81  -9.925041      7.397807 
1 1 1 -6  19 7  o 171.604 3.5502 167.283 17.100  17.100  303.096  17.228  290.162  17.228  0.53   0.16   -0.42 -0.28  3.768326       7.100362 
1 1 1 -6  19 8  o 117.970 3.4587 115.069 32.200  32.200  153.671  11.502  127.232  11.502  1.66   1.05   -0.30 -0.62  11.20591       6.917349 
1 1 1 -6  19 9  o 40.935  2.8563 36.078  0.0000  0.0000  16.799   2.3385  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  19 10 o 62.392  4.4572 54.232  0.4000  0.4000  16.465   6.2041  73.113   6.2041  3.82   0.03   -0.21 -0.00  -45.86518      8.914479 
1 1 1 -6  19 11 o 115.831 2.8223 112.431 0.0000  0.0000  134.534  6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  19 12 o 84.645  4.0313 81.036  0.0000  0.0000  72.063   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  19 13 o 54.436  4.6904 49.861  0.0000  0.0000  29.875   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  19 14 o 154.653 4.0425 150.738 0.0000  0.0000  240.720  12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  19 15 o 139.545 4.1724 136.013 0.0000  0.0000  196.146  11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  19 16 o 90.898  4.4365 88.476  0.0000  0.0000  83.326   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  19 17 o 92.717  4.2723 89.544  0.0000  0.0000  86.667   7.9222  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  19 18 o 61.069  5.9392 57.584  0.0000  0.0000  37.941   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  19 19 o 132.399 4.3255 129.046 0.0000  0.0000  176.913  11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  19 20 o 80.721  5.2323 77.163  0.0000  0.0000  66.098   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  19 21 o 143.486 4.7396 139.852 0.0000  0.0000  208.650  13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  19 22 o 38.058  10.710 33.781  0.0000  0.0000  15.988   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  19 23 o 48.013  9.7327 43.065  0.0000  0.0000  25.246   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  19 24 o 50.368  11.642 42.984  0.0000  0.0000  28.634   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  19 25 o 20.099  9.1916 8.9627  0.0000  0.0000  -4.8201  8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  19 26 o 61.593  9.4530 58.194  0.0000  0.0000  40.613   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  19 27 o 77.956  9.8563 73.521  0.0000  0.0000  65.430   15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  19 28 o 110.932 7.1200 108.124 0.0000  0.0000  128.235  15.797  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  20 1  o 161.748 2.7859 157.669 260.300 260.300 269.450  12.742  256.994  12.742  -0.04  -0.23  0.06  -0.02  3.850433       5.571707 
1 1 1 -6  20 2  o 62.726  3.0143 59.433  268.000 268.000 38.179   5.3451  41.090   5.3451  -0.01  -0.34  0.42  -0.03  -2.320560      6.028637 
1 1 1 -6  20 3  o 67.709  2.9956 63.973  0.0000  0.0000  46.006   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  20 4  o 120.733 2.5825 117.421 57.400  57.400  170.948  8.7335  123.987  8.7335  2.37   3.70   0.36  -0.79  19.44808       5.165096 
1 1 1 -6  20 5  f 111.328 3.2922 108.392 207.900 207.900 118.642  10.356  131.575  10.356  -0.66  -0.35  -0.20 -0.29  -5.808617      6.584480 
1 1 1 -6  20 6  o 118.926 3.3107 115.914 0.0000  0.0000  142.075  7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  20 7  o 104.229 2.6728 100.147 272.900 272.900 104.850  7.8745  113.822  7.8745  0.03   -0.56  0.29  0.03   -4.304031      5.345574 
1 1 1 -6  20 8  o 43.328  5.7826 32.563  0.0000  0.0000  19.042   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  20 9  o 122.592 3.1922 118.947 0.0000  0.0000  150.951  7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  20 10 o 45.450  5.1977 38.638  0.0000  0.0000  20.903   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  20 11 o 149.010 3.8273 145.237 0.0000  0.0000  223.540  11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  20 12 o 72.819  4.2599 69.497  0.0000  0.0000  53.499   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  20 13 o 66.692  4.4008 62.633  0.0000  0.0000  44.908   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  20 14 o 41.829  6.3893 38.277  0.0000  0.0000  17.849   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  20 15 o 99.201  4.2576 96.458  0.0000  0.0000  99.362   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  20 16 o 186.844 4.5337 182.112 0.0000  0.0000  353.349  16.942  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  20 17 o 71.347  5.1506 68.404  0.0000  0.0000  51.733   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  20 18 o 38.359  8.7714 27.701  0.0000  0.0000  15.988   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  20 19 o 63.211  5.0962 60.570  0.0000  0.0000  40.661   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  20 20 o 80.563  5.8942 76.662  0.0000  0.0000  66.432   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  20 21 f 112.935 5.4724 110.075 0.0000  0.0000  130.191  12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  20 22 o 84.891  5.9310 81.560  0.0000  0.0000  74.020   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  20 23 o 44.167  12.119 38.250  0.0000  0.0000  22.526   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  20 24 o 57.668  8.0687 46.213  0.0000  0.0000  34.982   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  20 25 o 123.242 6.6411 120.121 0.0000  0.0000  157.633  16.369  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  21 1  o 64.847  5.4461 61.919  0.0000  0.0000  42.665   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  21 2  o 68.828  4.3683 65.470  0.0000  0.0000  47.820   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  21 3  o 56.796  3.4871 51.527  0.0000  0.0000  32.452   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  21 4  o 49.032  4.0879 45.186  0.0000  0.0000  24.244   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  21 5  o 156.877 3.5289 152.905 0.0000  0.0000  247.688  11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  21 6  o 69.474  6.5945 66.023  0.0000  0.0000  49.394   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  21 7  o 131.764 3.8936 128.426 0.0000  0.0000  175.100  10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  21 8  o 105.488 4.2979 102.816 0.0000  0.0000  112.486  9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  21 9  o 164.536 4.1912 160.371 0.0000  0.0000  273.602  13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  21 10 o 120.091 4.0932 117.050 0.0000  0.0000  145.702  9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  21 11 o 83.959  4.1779 80.520  0.0000  0.0000  71.252   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  21 12 o 79.276  7.1638 76.644  0.0000  0.0000  64.905   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  21 13 o 106.424 5.7400 103.556 0.0000  0.0000  115.779  12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  21 14 o 86.425  4.1967 81.581  0.0000  0.0000  75.595   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  21 15 o 78.184  4.4560 75.722  0.0000  0.0000  61.946   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  21 16 o 60.513  5.2446 54.821  0.0000  0.0000  37.320   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  21 17 o 147.432 4.3214 143.698 0.0000  0.0000  220.438  12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  21 18 o 81.542  5.3552 79.180  0.0000  0.0000  68.007   8.7335  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  21 19 o 100.220 5.2857 97.495  0.0000  0.0000  102.655  10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  21 20 o 146.389 5.1673 142.681 0.0000  0.0000  218.910  15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  21 21 o 72.118  6.6175 68.655  0.0000  0.0000  53.976   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  22 1  o 78.355  6.3648 73.506  0.0000  0.0000  63.091   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  22 2  o 39.279  10.272 34.310  0.0000  0.0000  17.133   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  22 3  o 41.056  10.390 37.401  0.0000  0.0000  18.756   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  22 4  o 131.933 5.3174 128.591 0.0000  0.0000  177.390  14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  22 5  o 49.059  8.9932 45.590  0.0000  0.0000  26.057   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  22 6  o 120.290 5.4949 117.246 0.0000  0.0000  147.658  13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  22 7  o 101.736 5.7465 98.573  0.0000  0.0000  105.852  11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  22 8  o 75.252  6.3102 69.210  0.0000  0.0000  58.223   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  22 9  o 29.131  11.541 21.592  0.0000  0.0000  6.2996   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  22 10 o 73.275  7.2620 70.126  0.0000  0.0000  55.885   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  22 11 o 67.954  7.9360 64.298  0.0000  0.0000  48.488   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  22 12 o 56.250  7.8055 51.456  0.0000  0.0000  33.168   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  22 13 o 79.297  4.8448 74.384  0.0000  0.0000  64.046   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  22 14 o 56.046  8.4726 50.854  0.0000  0.0000  33.216   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  22 15 o 64.576  7.4273 60.525  0.0000  0.0000  43.620   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  23 1  o 71.141  8.2177 68.041  0.0000  0.0000  53.403   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  23 2  o 35.950  10.250 29.952  0.0000  0.0000  14.460   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  23 3  o 28.946  10.969 19.366  0.0000  0.0000  7.4450   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  23 4  o 74.539  6.7867 69.797  0.0000  0.0000  57.698   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  23 5  o 40.493  11.674 32.966  0.0000  0.0000  18.851   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -6  23 6  o 35.390  11.935 26.845  0.0000  0.0000  13.792   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  0  1  o 38.251  1.5022 0.8700  0.0000  0.0000  14.699   1.1454  14.699   1.1454  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  2  o 139.116 2.3686 47.789  0.0000  0.0000  193.712  6.5859  193.712  6.5859  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  3  o 760.202 26.604 760.201 0.0000  0.0000  5843.77  403.412 5843.77  403.412 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  4  o 479.280 7.0383 450.566 0.0000  0.0000  2299.73  67.434  2299.73  67.434  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  5  o 775.089 15.626 775.089 0.0000  0.0000  6029.56  242.009 6029.56  242.009 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  6  f 378.501 6.0746 373.100 0.0000  0.0000  1434.30  45.958  1434.30  45.958  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  7  f 342.848 5.5573 336.001 0.0000  0.0000  1176.83  38.084  1176.83  38.084  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  8  o 178.563 3.0756 44.318  0.0000  0.0000  319.179  10.977  319.179  10.977  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  9  o 380.778 5.5737 380.778 0.0000  0.0000  1451.77  42.427  1451.77  42.427  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  10 o 321.525 4.7298 321.525 0.0000  0.0000  1034.99  30.400  1034.99  30.400  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  11 o 81.617  1.8147 23.789  0.0000  0.0000  66.718   2.9589  66.718   2.9589  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  12 o 89.247  2.1149 85.408  0.0000  0.0000  79.795   3.7702  79.795   3.7702  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  13 o 265.081 4.3866 264.990 0.0000  0.0000  703.596  23.242  703.596  23.242  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  14 o 156.511 3.1588 154.539 0.0000  0.0000  245.302  9.8789  245.302  9.8789  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  15 o 206.433 3.7248 100.014 0.0000  0.0000  426.653  15.367  426.653  15.367  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  16 o 238.484 4.8673 238.484 0.0000  0.0000  569.635  23.194  569.635  23.194  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  17 o 49.430  2.5242 6.7491  0.0000  0.0000  24.626   2.4817  24.626   2.4817  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  18 o 411.241 6.7465 411.241 0.0000  0.0000  1693.54  55.455  1693.54  55.455  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  19 o 179.040 3.3746 169.796 0.0000  0.0000  320.944  12.074  320.944  12.074  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  20 o 170.502 3.4600 169.911 0.0000  0.0000  291.117  11.788  291.117  11.788  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  21 o 418.762 6.8591 418.762 0.0000  0.0000  1756.15  57.412  1756.15  57.412  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  22 o 273.801 5.3032 273.801 0.0000  0.0000  750.843  29.016  750.843  29.016  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  23 o 127.792 4.0046 106.439 0.0000  0.0000  163.837  10.213  163.837  10.213  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  24 o 401.008 6.8654 401.008 0.0000  0.0000  1611.12  55.026  1611.12  55.026  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  25 o 199.372 4.5533 199.372 0.0000  0.0000  398.305  18.135  398.305  18.135  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  26 o 226.918 4.5996 226.917 0.0000  0.0000  515.850  20.855  515.850  20.855  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  27 o 321.519 5.8080 321.519 0.0000  0.0000  1035.90  37.320  1035.90  37.320  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  28 o 254.826 4.8076 254.826 0.0000  0.0000  650.622  24.482  650.622  24.482  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  29 o 387.380 6.5953 387.380 0.0000  0.0000  1504.69  51.065  1504.69  51.065  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  30 o 30.669  11.804 4.5355  0.0000  0.0000  12.885   6.8245  12.885   6.8245  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  31 o 255.675 5.2875 255.675 0.0000  0.0000  655.538  27.012  655.538  27.012  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  32 o 28.461  13.708 24.798  0.0000  0.0000  12.074   8.9721  12.074   8.9721  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  33 o 95.427  5.1324 95.321  0.0000  0.0000  92.012   9.7357  92.012   9.7357  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  34 o 190.913 5.0072 190.913 0.0000  0.0000  365.901  19.090  365.901  19.090  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  35 o 120.740 5.9799 120.736 0.0000  0.0000  147.229  14.365  147.229  14.365  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  36 o 121.975 5.8785 121.975 0.0000  0.0000  150.188  14.269  150.188  14.269  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  37 o 230.850 5.6720 230.850 0.0000  0.0000  535.273  26.153  535.273  26.153  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  38 o 153.998 6.2670 153.998 0.0000  0.0000  239.145  19.233  239.145  19.233  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  39 o 132.786 5.5740 132.786 0.0000  0.0000  177.772  14.747  177.772  14.747  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  40 o 22.509  14.030 12.162  0.0000  0.0000  4.1043   12.456  4.1043   12.456  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  41 o 50.759  17.555 49.793  0.0000  0.0000  34.457   16.035  34.457   16.035  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  42 o 143.083 7.0407 143.083 0.0000  0.0000  207.838  20.044  207.838  20.044  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  43 o 30.173  18.136 7.4481  0.0000  0.0000  11.454   19.281  11.454   19.281  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -5  0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  0  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  0  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  1  1  o 209.496 1.9117 88.196  213.400 213.400 411.620  11.311  467.171  11.311  -1.00  -0.66  -0.10 -0.23  -13.25821      3.823381 
1 1 1 -5  1  2  o 522.022 3.9981 490.849 217.400 217.400 2605.26  58.987  2851.37  58.987  -1.24  -0.95  -0.05 -0.18  -23.57306      7.996219 
1 1 1 -5  1  3  o 53.129  0.6695 17.898  80.200  80.200  31.164   1.0022  25.437   1.0022  0.34   1.97   1.52  -0.54  5.389580       1.339011 
1 1 1 -5  1  4  o 366.166 2.6971 309.632 42.500  42.500  1391.06  27.919  1292.18  27.919  2.54   2.33   -0.11 -1.30  13.50266       5.394136 
1 1 1 -5  1  5  o 174.100 1.5205 163.496 137.900 137.900 374.348  7.3495  239.432  7.3495  -12.68 11.47  -0.29 2.90   38.74663       3.041077 
1 1 1 -5  1  6  o 728.103 6.7224 707.410 263.900 263.900 5002.20  138.257 5631.11  138.257 -0.13  -1.23  0.05  -0.01  -43.18811      13.44471 
1 1 1 -5  1  7  o 472.155 3.8202 435.618 144.000 144.000 2242.51  51.017  2219.65  51.017  -0.16  0.12   -0.06 0.17   2.420776       7.640461 
1 1 1 -5  1  8  o 202.096 1.6625 133.471 268.600 268.600 425.794  9.4971  391.576  9.4971  -0.02  -0.87  0.16  -0.01  8.465820       3.325094 
1 1 1 -5  1  9  o 139.992 1.2818 124.905 159.000 159.000 178.106  5.0588  214.758  5.0588  -5.03  1.93   -1.80 1.62   -13.09081      2.563603 
1 1 1 -5  1  10 o 126.693 1.1987 118.422 99.600  99.600  158.062  4.2952  163.025  4.2952  -0.09  0.54   1.03  0.36   -1.958794      2.397452 
1 1 1 -5  1  11 f 394.120 2.9308 384.852 120.200 120.200 1482.41  32.643  1628.82  32.643  -1.85  3.17   0.41  0.72   -18.57526      5.861550 
1 1 1 -5  1  12 o 228.403 1.8617 217.206 64.400  64.400  515.468  12.026  528.353  12.026  0.27   0.56   0.46  -0.58  -2.820770      3.723456 
1 1 1 -5  1  13 o 249.249 2.2739 239.658 194.200 194.200 700.208  15.940  547.586  15.940  -11.46 -2.90  -2.21 -1.20  30.61630       4.547729 
1 1 1 -5  1  14 o 46.183  1.2119 22.295  310.900 310.900 18.899   1.5749  23.910   1.5749  0.47   -0.55  0.03  0.23   -5.425224      2.423851 
1 1 1 -5  1  15 o 506.196 4.0238 493.854 149.000 149.000 2611.80  57.603  2518.30  57.603  -1.31  0.78   -0.36 0.67   9.234711       8.047574 
1 1 1 -5  1  16 o 152.482 1.6199 145.002 253.000 253.000 196.957  6.9200  271.073  6.9200  -2.67  -8.74  1.68  -1.13  -24.30301      3.239764 
1 1 1 -5  1  17 f 243.745 2.3154 237.630 214.000 214.000 558.229  15.940  631.437  15.940  -4.30  -2.90  -0.76 -1.89  -15.01750      4.630758 
1 1 1 -5  1  18 o 220.529 1.9091 210.668 92.700  92.700  523.342  11.883  450.849  11.883  -0.19  4.19   1.00  0.09   16.43614       3.818222 
1 1 1 -5  1  19 o 443.007 3.6410 430.325 356.800 356.800 2066.98  45.576  1863.58  45.576  5.21   -0.29  -1.38 0.15   22.95676       7.282036 
1 1 1 -5  1  20 o 504.001 4.0776 491.469 10.800  10.800  2541.31  58.128  2543.74  58.128  0.03   0.01   -0.39 -0.16  -0.2414551     8.155273 
1 1 1 -5  1  21 o 310.123 2.7647 302.158 105.900 105.900 935.249  24.244  989.463  24.244  -0.43  1.51   0.58  0.36   -8.740814      5.529449 
1 1 1 -5  1  22 o 291.050 2.5743 283.681 251.700 251.700 863.281  21.189  831.783  21.189  -0.25  -0.77  0.37  -0.27  5.411072       5.148659 
1 1 1 -5  1  23 f 585.486 4.7639 570.402 233.800 233.800 3465.77  78.888  3401.92  78.888  -0.28  -0.38  0.08  -0.26  5.453125       9.527808 
1 1 1 -5  1  24 o 206.710 2.1807 191.654 151.000 151.000 410.857  12.742  444.407  12.742  -1.09  0.60   -0.23 0.37   -8.115250      4.361371 
1 1 1 -5  1  25 o 189.775 2.0320 181.762 165.800 165.800 389.715  10.881  332.016  10.881  -2.33  0.59   -0.39 0.21   15.20175       4.064083 
1 1 1 -5  1  26 o 262.466 2.5587 255.541 286.100 286.100 682.359  18.994  696.438  18.994  0.02   -0.06  0.01  0.00   -2.681976      5.117404 
1 1 1 -5  1  27 o 112.052 1.7563 103.326 142.400 142.400 141.168  5.5360  110.959  5.5360  -3.34  2.57   -0.27 1.00   13.48001       3.512513 
1 1 1 -5  1  28 o 471.596 4.1111 459.665 177.300 177.300 2253.44  54.835  2206.19  54.835  -0.42  0.02   -0.17 0.02   5.009216       8.222249 
1 1 1 -5  1  29 o 173.065 2.0377 167.362 71.100  71.100  301.425  9.9743  298.037  9.9743  0.03   0.10   0.11  -0.08  0.9789429      4.075344 
1 1 1 -5  1  30 f 43.070  4.6922 35.506  346.000 346.000 25.866   5.3451  13.076   5.3451  1.19   -0.30  -0.17 0.09   15.42788       9.384404 
1 1 1 -5  1  31 o 110.453 2.1151 103.915 4.1000  4.1000  133.866  6.5859  110.911  6.5859  2.52   0.18   -0.70 -0.10  10.39143       4.230253 
1 1 1 -5  1  32 o 100.670 2.4986 87.988  175.800 175.800 97.882   7.1109  105.184  7.1109  -1.19  0.09   -1.57 0.23   -3.626595      4.997128 
1 1 1 -5  1  33 o 126.049 2.4834 110.671 346.100 346.100 173.238  8.8290  145.654  8.8290  0.16   -0.04  -0.00 0.00   10.94198       4.966869 
1 1 1 -5  1  34 o 280.300 3.0762 273.201 288.600 288.600 779.191  24.387  796.610  24.387  0.02   -0.07  0.01  0.01   -3.107269      6.152350 
1 1 1 -5  1  35 f 218.000 2.5524 212.455 0.7000  0.7000  439.252  15.701  514.513  15.701  3.40   0.04   -0.58 -0.01  -17.26169      5.104865 
1 1 1 -5  1  36 o 179.150 2.7982 174.747 350.800 350.800 312.259  14.174  331.253  14.174  1.54   -0.25  -1.33 0.44   -5.301193      5.596336 
1 1 1 -5  1  37 o 37.949  9.8048 7.5005  0.0000  0.0000  15.176   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  1  38 f 126.934 3.0531 123.717 178.200 178.200 176.340  10.929  147.611  10.929  -1.52  0.05   -0.35 0.02   11.31685       6.106255 
1 1 1 -5  1  39 o 152.038 3.4894 147.954 156.000 156.000 200.250  14.890  266.587  14.890  -2.70  1.20   -0.28 0.31   -21.81578      6.978817 
1 1 1 -5  1  40 o 30.817  11.869 16.100  0.0000  0.0000  6.7291   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  1  41 o 78.147  7.6337 72.969  0.0000  0.0000  62.041   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  1  42 o 78.996  8.1255 75.486  0.0000  0.0000  63.759   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  1  43 o 54.907  10.860 42.878  0.0000  0.0000  32.500   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  1  44 o 47.667  16.477 43.015  0.0000  0.0000  24.435   19.137  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  1  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  1  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  2  1  o 588.961 6.5921 550.931 8.2000  8.2000  3486.44  109.813 3463.10  109.813 0.21   0.03   -0.64 -0.19  1.981262       13.18423 
1 1 1 -5  2  2  o 675.579 7.3445 653.974 283.300 283.300 4397.49  140.261 4753.70  140.261 0.40   -1.70  0.26  0.13   -26.36353      14.68907 
1 1 1 -5  2  3  o 115.889 1.0101 90.893  42.100  42.100  150.999  3.2930  118.594  3.2930  2.09   1.89   -0.06 -0.56  13.98091       2.020232 
1 1 1 -5  2  4  o 654.457 6.5093 637.029 87.500  87.500  4759.90  119.978 3845.89  119.978 0.35   7.87   0.70  -0.06  69.82977       13.01852 
1 1 1 -5  2  5  o 238.851 1.9300 176.411 154.600 154.600 596.122  13.029  545.630  13.029  -1.30  0.62   -0.19 0.24   10.56979       3.859910 
1 1 1 -5  2  6  o 491.438 3.7255 453.321 141.100 141.100 2382.34  51.781  2451.82  51.781  -0.84  0.68   -0.13 0.60   -7.069702      7.451043 
1 1 1 -5  2  7  o 278.631 2.2210 241.995 233.000 233.000 835.458  17.467  719.918  17.467  -4.21  -5.60  0.56  -1.94  20.73355       4.441978 
1 1 1 -5  2  8  o 274.860 2.2234 270.293 303.400 303.400 784.011  17.276  728.079  17.276  2.64   -3.99  1.53  3.59   10.17477       4.446758 
1 1 1 -5  2  9  o 409.051 3.1955 394.154 50.700  50.700  1517.72  36.843  1839.62  36.843  8.59   10.49  0.54  -2.67  -39.34708      6.391021 
1 1 1 -5  2  10 o 288.505 2.2996 280.489 35.800  35.800  863.901  18.756  802.289  18.756  1.20   0.87   -0.11 -0.33  10.67773       4.599219 
1 1 1 -5  2  11 o 227.031 2.0051 219.168 193.800 193.800 586.529  12.790  449.370  12.790  -9.60  -2.36  -1.59 -0.83  30.20714       4.010124 
1 1 1 -5  2  12 f 38.173  1.0961 24.977  272.700 272.700 10.595   1.1454  19.185   1.1454  0.30   -6.52  3.59  0.33   -11.25190      2.192215 
1 1 1 -5  2  13 o 154.647 1.4528 142.293 298.700 298.700 226.021  6.3473  252.747  6.3473  0.75   -1.36  0.24  0.38   -8.640823      2.905642 
1 1 1 -5  2  14 o 102.820 1.3949 91.963  74.800  74.800  105.804  4.0565  105.661  4.0565  0.00   0.01   0.21  -0.12  0.6962585E-01  2.789746 
1 1 1 -5  2  15 o 460.351 4.0104 448.908 38.600  38.600  2236.35  52.162  2008.94  52.162  3.98   3.19   -0.26 -1.16  24.69913       8.020888 
1 1 1 -5  2  16 o 603.337 4.7198 587.592 282.600 282.600 3764.95  80.511  3525.28  80.511  0.61   -2.71  0.60  0.28   19.86212       9.439616 
1 1 1 -5  2  17 o 224.850 1.9749 219.444 219.900 219.900 484.447  12.551  527.351  12.551  -3.41  -2.84  -0.60 -3.32  -9.540588      3.949835 
1 1 1 -5  2  18 o 310.174 2.8226 300.611 71.200  71.200  898.740  24.721  1028.41  24.721  1.22   3.56   0.51  -0.39  -20.90216      5.645291 
1 1 1 -5  2  19 o 131.797 1.4727 116.354 25.600  25.600  178.870  5.4883  168.657  5.4883  0.49   0.24   -0.20 -0.25  3.874496       2.945472 
1 1 1 -5  2  20 o 679.250 5.3589 661.870 199.700 199.700 4709.17  102.941 4533.88  102.941 -1.00  -0.36  -0.22 -0.18  12.90320       10.71770 
1 1 1 -5  2  21 o 227.346 2.1910 204.669 253.300 253.300 540.141  14.079  494.374  14.079  -0.94  -3.16  1.65  -1.08  10.06555       4.382033 
1 1 1 -5  2  22 o 381.088 3.3306 370.926 22.500  22.500  1410.82  35.889  1496.53  35.889  1.34   0.56   -0.29 -0.29  -11.24573      6.661271 
1 1 1 -5  2  23 o 430.621 3.7080 418.421 58.100  58.100  1708.90  45.052  2009.90  45.052  3.97   6.37   0.56  -1.13  -34.94904      7.416055 
1 1 1 -5  2  24 o 361.709 3.2468 352.542 310.600 310.600 1297.00  33.216  1322.15  33.216  0.10   -0.12  0.01  0.05   -3.476593      6.493624 
1 1 1 -5  2  25 o 220.469 2.3067 212.659 301.100 301.100 457.722  14.365  515.802  14.365  1.67   -2.77  0.36  0.68   -13.17195      4.613416 
1 1 1 -5  2  26 o 142.401 1.7456 135.568 232.900 232.900 172.618  6.9677  235.518  6.9677  -5.17  -6.84  0.44  -1.53  -22.08562      3.491270 
1 1 1 -5  2  27 f 211.714 2.1202 207.325 248.300 248.300 440.064  12.695  457.053  12.695  -0.60  -1.52  1.45  -1.37  -4.012421      4.240451 
1 1 1 -5  2  28 o 275.259 2.6139 268.359 21.100  21.100  798.138  20.330  719.822  20.330  4.47   1.72   -1.21 -1.09  14.22577       5.227886 
1 1 1 -5  2  29 o 291.827 2.7376 284.074 343.600 343.600 897.738  22.573  808.971  22.573  3.34   -0.98  -0.66 0.43   15.20880       5.475201 
1 1 1 -5  2  30 o 134.264 1.8734 122.556 344.800 344.800 187.078  7.1109  173.859  7.1109  0.96   -0.26  -0.39 0.23   4.922958       3.746858 
1 1 1 -5  2  31 o 42.839  3.9091 34.114  273.600 273.600 19.949   4.7247  16.942   4.7247  0.03   -0.47  0.41  0.05   3.509190       7.818257 
1 1 1 -5  2  32 o 57.665  3.4139 50.347  189.800 189.800 37.607   5.5360  29.350   5.5360  -1.13  -0.20  -0.48 -0.17  7.158779       6.827743 
1 1 1 -5  2  33 o 116.222 2.4713 108.067 175.900 175.900 143.411  8.1131  127.423  8.1131  -1.64  0.12   -0.82 0.12   6.878021       4.942574 
1 1 1 -5  2  34 o 121.732 2.6656 115.120 13.500  13.500  138.925  9.1630  158.396  9.1630  2.54   0.61   -1.47 -0.75  -7.997635      5.331151 
1 1 1 -5  2  35 o 128.442 2.8956 124.089 145.300 145.300 205.882  10.308  129.285  10.308  -3.97  2.75   -0.15 0.41   29.81784       5.791184 
1 1 1 -5  2  36 o 171.670 2.6736 167.557 251.300 251.300 299.659  12.981  291.021  12.981  -0.14  -0.43  0.39  -0.30  2.515900       5.347274 
1 1 1 -5  2  37 o 57.007  7.4507 50.052  0.0000  0.0000  32.786   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  2  38 o 119.788 3.8098 115.989 169.200 169.200 134.630  12.885  154.197  12.885  -1.11  0.21   -0.44 0.18   -8.167297      7.619575 
1 1 1 -5  2  39 o 67.679  7.9683 45.765  0.0000  0.0000  46.388   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  2  40 o 197.850 3.0978 192.581 45.200  45.200  431.473  17.276  356.737  17.276  2.87   2.89   0.01  -0.93  18.88702       6.195553 
1 1 1 -5  2  41 o 148.583 3.6000 144.833 62.900  62.900  224.924  15.129  219.817  15.129  0.03   0.05   0.02  -0.02  1.718384       7.200007 
1 1 1 -5  2  42 o 152.147 5.9911 148.293 0.0000  0.0000  234.325  18.231  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  2  43 o 39.226  13.356 30.384  0.0000  0.0000  15.701   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  2  44 o 111.471 7.6635 107.008 0.0000  0.0000  127.566  17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  2  45 o 165.288 10.683 161.101 0.0000  0.0000  288.826  35.316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  2  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  2  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  3  1  o 476.699 4.2652 456.034 29.000  29.000  2282.79  57.508  2265.94  57.508  0.30   0.17   -0.64 -1.02  1.767029       8.530362 
1 1 1 -5  3  2  o 253.610 2.2441 207.018 268.600 268.600 612.061  16.083  675.391  16.083  -0.01  -0.48  0.03  -0.00  -12.48567      4.488292 
1 1 1 -5  3  3  o 329.850 2.8390 245.810 10.800  10.800  1090.78  26.487  1086.15  26.487  0.04   0.01   -0.07 -0.03  0.7017517      5.678063 
1 1 1 -5  3  4  o 96.101  0.9707 64.817  89.000  89.000  81.799   2.6248  103.561  2.6248  0.04   2.39   0.60  -0.02  -11.32253      1.941413 
1 1 1 -5  3  5  o 309.819 2.4418 291.312 39.800  39.800  849.727  21.285  1077.56  21.285  9.73   8.12   -0.40 -2.18  -36.76895      4.883648 
1 1 1 -5  3  6  o 392.085 2.9007 384.081 239.700 239.700 1556.95  32.166  1519.82  32.166  -0.66  -1.13  0.79  -1.41  4.734863       5.801303 
1 1 1 -5  3  7  o 71.283  0.8548 46.473  62.100  62.100  46.292   1.7181  55.551   1.7181  0.82   1.54   0.54  -0.79  -6.494148      1.709583 
1 1 1 -5  3  8  o 401.648 3.1173 386.893 30.900  30.900  1595.99  35.411  1633.55  35.411  0.46   0.27   -0.14 -0.25  -4.675598      6.234521 
1 1 1 -5  3  9  o 126.729 1.1971 117.079 21.500  21.500  188.128  4.2474  135.298  4.2474  8.32   3.27   -1.89 -1.76  20.84389       2.394125 
1 1 1 -5  3  10 o 389.725 3.1317 379.828 263.600 263.600 1466.51  34.505  1575.66  34.505  -0.21  -1.83  0.38  -0.09  -14.00287      6.263445 
1 1 1 -5  3  11 o 266.961 2.2882 261.783 230.400 230.400 703.071  17.276  723.163  17.276  -0.79  -0.95  0.34  -1.78  -3.763092      4.576316 
1 1 1 -5  3  12 f 237.893 2.2631 228.864 59.100  59.100  580.993  15.224  551.547  15.224  0.54   0.90   0.23  -0.42  6.188858       4.526280 
1 1 1 -5  3  13 o 269.274 2.2066 252.066 154.100 154.100 749.650  16.799  701.401  16.799  -1.88  0.91   -0.56 0.71   8.959106       4.413169 
1 1 1 -5  3  14 o 389.273 3.0433 379.715 186.900 186.900 1486.08  33.502  1546.50  33.502  -1.28  -0.15  -0.56 -0.14  -7.760468      6.086540 
1 1 1 -5  3  15 o 560.485 5.2685 546.085 198.300 198.300 3184.05  83.517  3107.79  83.517  -0.50  -0.17  -0.19 -0.14  6.803345       10.53709 
1 1 1 -5  3  16 o 500.939 3.9477 488.645 177.400 177.400 2492.96  55.933  2529.71  55.933  -0.50  0.02   -0.51 0.05   -3.667877      7.895397 
1 1 1 -5  3  17 o 472.407 3.8048 460.302 110.400 110.400 2110.31  50.778  2359.86  50.778  -1.16  3.12   0.32  0.27   -26.41254      7.609512 
1 1 1 -5  3  18 o 157.904 1.8059 144.406 29.000  29.000  248.165  8.0654  250.599  8.0654  0.10   0.05   -0.19 -0.31  -0.7706909     3.611770 
1 1 1 -5  3  19 o 469.996 3.9786 459.198 83.500  83.500  2158.61  52.878  2263.84  52.878  0.22   1.92   0.85  -0.20  -11.19501      7.957209 
1 1 1 -5  3  20 o 515.936 4.3479 501.926 13.600  13.600  2522.03  63.378  2811.19  63.378  5.74   1.38   -1.28 -0.66  -28.02289      8.695711 
1 1 1 -5  3  21 o 485.063 4.6924 472.662 44.900  44.900  2211.34  64.284  2505.37  64.284  2.56   2.55   -0.00 -0.51  -30.30826      9.384860 
1 1 1 -5  3  22 o 622.913 5.2443 607.151 300.600 300.600 3852.86  92.394  3923.21  92.394  0.12   -0.21  0.04  0.07   -5.646484      10.48851 
1 1 1 -5  3  23 o 279.504 2.4696 269.496 260.400 260.400 763.108  19.519  800.381  19.519  -0.17  -1.00  0.44  -0.15  -6.667603      4.939126 
1 1 1 -5  3  24 o 309.545 2.9423 299.277 33.800  33.800  1074.51  25.628  849.918  25.628  10.85  7.27   -1.10 -2.67  36.27737       5.884524 
1 1 1 -5  3  25 o 195.368 2.2102 188.550 234.100 234.100 329.773  12.122  437.821  12.122  -9.06  -12.51 1.21  -3.67  -27.65230      4.420474 
1 1 1 -5  3  26 o 186.252 2.1136 181.073 203.900 203.900 305.911  11.072  390.860  11.072  -7.63  -3.37  -1.08 -1.19  -22.80482      4.227201 
1 1 1 -5  3  27 o 307.518 2.8806 299.487 46.100  46.100  947.705  25.055  945.987  25.055  0.03   0.04   0.02  -0.49  0.2793579      5.761181 
1 1 1 -5  3  28 o 69.946  2.5284 62.500  44.500  44.500  42.188   4.9633  56.267   4.9633  2.54   2.49   -0.03 -1.74  -10.06391      5.056706 
1 1 1 -5  3  29 o 187.401 2.3193 181.660 46.800  46.800  324.476  12.265  379.741  12.265  2.10   2.24   0.04  -0.56  -14.74495      4.638648 
1 1 1 -5  3  30 o 334.748 3.1675 326.329 224.800 224.800 1170.43  29.971  1076.61  29.971  -3.71  -3.69  -0.01 -2.45  14.01437       6.335047 
1 1 1 -5  3  31 o 180.411 2.1748 175.308 213.700 213.700 351.870  11.072  300.805  11.072  -3.24  -2.16  -0.38 -0.91  14.15237       4.349620 
1 1 1 -5  3  32 o 70.234  2.6683 56.946  69.100  69.100  47.438   5.2974  51.447   5.2974  0.12   0.32   0.16  -0.14  -2.853897      5.336607 
1 1 1 -5  3  33 o 246.296 2.6788 240.196 7.5000  7.5000  599.271  18.660  616.452  18.660  0.43   0.06   -0.23 -0.06  -3.487808      5.357650 
1 1 1 -5  3  34 o 157.940 2.4832 154.124 38.100  38.100  267.875  11.072  232.559  11.072  1.39   1.09   -0.09 -0.35  11.18013       4.966318 
1 1 1 -5  3  35 o 267.908 2.9477 261.072 41.300  41.300  729.463  22.335  709.753  22.335  0.23   0.20   -0.02 -0.12  3.678497       5.895414 
1 1 1 -5  3  36 o 150.124 2.7767 146.388 56.600  56.600  260.717  11.692  193.569  11.692  2.90   4.40   0.35  -0.82  22.36418       5.553380 
1 1 1 -5  3  37 o 89.094  6.9635 83.822  0.0000  0.0000  79.986   12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  3  38 o 144.752 3.2880 140.833 246.900 246.900 181.972  13.363  240.768  13.363  -1.20  -2.82  0.33  -0.35  -20.30927      6.576055 
1 1 1 -5  3  39 o 112.623 4.0854 109.048 8.4000  8.4000  153.003  12.838  104.707  12.838  1.82   0.27   -0.19 -0.06  21.44178       8.170709 
1 1 1 -5  3  40 o 81.471  4.3776 77.291  166.900 166.900 83.565   9.8789  52.258   9.8789  -0.73  0.17   -0.04 0.02   19.21355       8.755252 
1 1 1 -5  3  41 o 171.807 3.4219 167.690 210.500 210.500 314.406  16.608  280.427  16.608  -1.28  -0.75  -0.24 -0.43  9.888870       6.843852 
1 1 1 -5  3  42 o 52.211  12.108 47.116  0.0000  0.0000  29.732   12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  3  43 o 57.159  13.790 53.118  0.0000  0.0000  36.557   15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  3  44 o 124.338 7.3503 121.190 0.0000  0.0000  158.635  18.278  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  3  45 o 49.266  16.327 44.571  0.0000  0.0000  27.728   18.756  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  3  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  3  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  4  1  o 275.207 2.5882 266.906 283.400 283.400 868.578  19.996  654.536  19.996  3.98   -16.67 3.36  1.70   38.88760       5.176455 
1 1 1 -5  4  2  o 401.797 3.9858 391.871 343.700 343.700 1584.68  45.290  1648.58  45.290  1.08   -0.32  -0.48 0.31   -7.952087      7.971597 
1 1 1 -5  4  3  o 322.055 2.8985 312.489 256.800 256.800 1119.85  26.344  959.111  26.344  -1.37  -5.83  1.09  -0.54  24.95456       5.797088 
1 1 1 -5  4  4  o 179.018 1.5837 166.926 295.300 295.300 313.404  8.0176  327.769  8.0176  0.26   -0.56  0.23  0.28   -4.012146      3.167498 
1 1 1 -5  4  5  o 168.985 1.4308 158.078 128.500 128.500 307.343  6.8245  264.678  6.8245  -1.50  1.88   0.12  0.52   12.62404       2.861677 
1 1 1 -5  4  6  o 207.042 1.6258 196.828 327.500 327.500 464.546  9.4971  394.440  9.4971  5.52   -3.51  -0.97 2.07   16.93053       3.251665 
1 1 1 -5  4  7  o 300.813 2.2799 293.941 269.800 269.800 856.552  19.376  955.579  19.376  -0.01  -4.49  1.33  -0.01  -16.45996      4.559733 
1 1 1 -5  4  8  o 120.734 1.0918 106.300 327.400 327.400 155.390  3.7225  136.491  3.7225  4.15   -2.66  -2.26 4.89   7.826591       2.183595 
1 1 1 -5  4  9  o 173.564 1.5688 167.997 106.900 106.900 348.577  7.6359  257.519  7.6359  -2.78  9.13   1.56  1.04   26.23169       3.137665 
1 1 1 -5  4  10 o 321.500 2.5927 313.559 35.900  35.900  1042.82  23.576  1025.78  23.576  0.38   0.27   -0.18 -0.54  2.649719       5.185374 
1 1 1 -5  4  11 o 144.983 1.4653 135.701 320.900 320.900 182.020  5.9655  240.482  5.9655  5.81   -4.73  -0.39 1.87   -20.16170      2.930676 
1 1 1 -5  4  12 o 776.087 6.2169 756.458 115.500 115.500 6167.62  136.443 5909.96  136.443 -0.67  1.41   0.28  0.35   16.60004       12.43371 
1 1 1 -5  4  13 o 631.225 5.1029 615.267 227.000 227.000 4012.83  91.105  3967.73  91.105  -0.13  -0.13  0.01  -0.10  3.572388       10.20586 
1 1 1 -5  4  14 o 214.927 2.1275 204.741 231.200 231.200 463.258  12.933  460.824  12.933  -0.08  -0.10  0.18  -0.80  0.5662231      4.255025 
1 1 1 -5  4  15 o 372.753 2.9631 362.625 125.300 125.300 1321.96  31.212  1459.83  31.212  -2.61  3.68   0.41  1.15   -18.49417      5.926256 
1 1 1 -5  4  16 o 702.221 5.5106 684.552 67.100  67.100  4741.20  109.384 5140.46  109.384 1.92   4.56   0.89  -0.91  -28.42841      11.02124 
1 1 1 -5  4  17 o 382.033 3.6466 372.444 154.300 154.300 1394.12  39.372  1528.51  39.372  -1.59  0.76   -0.17 0.21   -17.58893      7.293248 
1 1 1 -5  4  18 o 257.000 2.3176 248.127 7.9000  7.9000  604.521  16.799  719.345  16.799  4.97   0.69   -0.92 -0.26  -22.33939      4.635147 
1 1 1 -5  4  19 o 434.086 3.7183 422.999 242.800 242.800 1809.51  45.624  1963.51  45.624  -0.48  -0.93  0.06  -0.08  -17.73907      7.436645 
1 1 1 -5  4  20 o 159.154 4.1021 153.059 280.600 280.600 185.742  17.897  331.873  17.897  1.72   -9.17  1.17  0.45   -45.90871      8.204194 
1 1 1 -5  4  21 o 410.775 3.6229 400.293 190.900 190.900 1684.18  42.093  1693.63  42.093  -0.09  -0.02  -0.14 -0.06  -1.150208      7.245842 
1 1 1 -5  4  22 o 312.021 3.1475 306.136 55.400  55.400  987.316  27.775  961.497  27.775  0.70   1.01   0.74  -1.95  4.137329       6.294920 
1 1 1 -5  4  23 o 453.089 3.9438 441.717 15.400  15.400  2072.75  50.540  2038.72  50.540  0.22   0.06   -0.09 -0.06  3.755096       7.887623 
1 1 1 -5  4  24 o 220.234 2.1466 212.786 200.200 200.200 435.244  13.315  537.994  13.315  -6.94  -2.55  -0.93 -0.79  -23.32751      4.293105 
1 1 1 -5  4  25 o 87.400  1.7959 79.512  145.300 145.300 90.103   4.3906  63.855   4.3906  -3.58  2.48   -0.32 0.84   15.01612       3.591790 
1 1 1 -5  4  26 o 311.172 2.8766 303.080 76.900  76.900  921.313  25.294  1018.77  25.294  0.77   3.31   0.67  -0.33  -15.65897      5.753219 
1 1 1 -5  4  27 o 112.752 1.7731 102.205 192.000 192.000 151.572  5.5837  104.945  5.5837  -9.36  -1.99  -2.09 -0.93  20.67661       3.546257 
1 1 1 -5  4  28 o 136.611 2.3447 132.285 248.500 248.500 226.069  8.9244  151.285  8.9244  -4.48  -11.34 1.88  -1.76  27.37092       4.689490 
1 1 1 -5  4  29 o 155.850 2.1112 151.698 247.900 247.900 244.156  9.3062  242.104  9.3062  -0.10  -0.26  1.50  -1.46  0.6583710      4.222342 
1 1 1 -5  4  30 o 205.786 2.2162 200.332 80.100  80.100  401.694  12.885  446.793  12.885  0.27   1.54   0.24  -0.09  -10.95778      4.432322 
1 1 1 -5  4  31 o 100.920 3.0948 94.230  140.600 140.600 98.168   8.8290  106.091  8.8290  -0.38  0.31   -0.05 0.27   -3.924995      6.189625 
1 1 1 -5  4  32 o 37.046  5.0422 30.750  261.200 261.200 -0.9068  6.0610  30.018   6.0610  -0.69  -4.45  0.53  -0.17  -35.25911      10.08432 
1 1 1 -5  4  33 o 259.496 2.9785 253.740 240.000 240.000 661.217  21.858  689.231  21.858  -0.87  -1.51  0.89  -1.55  -5.397766      5.956996 
1 1 1 -5  4  34 o 267.744 2.9650 260.327 262.800 262.800 654.440  22.383  785.968  22.383  -0.83  -6.53  1.19  -0.31  -24.56221      5.929899 
1 1 1 -5  4  35 o 134.658 2.5994 130.997 62.000  62.000  195.717  9.8789  168.180  9.8789  1.58   2.97   0.91  -1.35  10.22469       5.198750 
1 1 1 -5  4  36 o 49.925  5.1619 40.254  293.700 293.700 36.032   6.7291  16.799   6.7291  0.23   -0.51  0.02  0.02   19.89564       10.32374 
1 1 1 -5  4  37 o 130.926 2.9400 126.814 291.600 291.600 178.631  10.881  165.364  10.881  0.16   -0.40  0.10  0.09   5.066711       5.879969 
1 1 1 -5  4  38 o 126.508 3.3657 121.717 79.300  79.300  136.443  11.931  186.983  11.931  0.67   3.56   0.66  -0.26  -19.97497      6.731466 
1 1 1 -5  4  39 o 153.753 3.4594 149.825 63.100  63.100  206.264  14.938  271.264  14.938  2.03   4.01   0.59  -0.81  -21.13791      6.918706 
1 1 1 -5  4  40 o 102.292 6.1818 98.714  0.0000  0.0000  105.709  12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  4  41 o 120.582 5.2441 113.365 0.0000  0.0000  146.656  12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  4  42 f 189.081 5.4771 184.292 0.0000  0.0000  361.558  20.712  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  4  43 o 79.006  9.2119 75.131  0.0000  0.0000  64.714   14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  4  44 o 55.538  17.031 51.791  0.0000  0.0000  36.175   20.712  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  4  45 o 98.924  9.6727 96.419  0.0000  0.0000  103.323  19.137  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  4  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  4  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  4  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  5  1  f 248.521 2.6577 240.313 357.100 357.100 680.975  18.612  558.229  18.612  7.24   -0.37  -1.70 0.17   24.69536       5.315362 
1 1 1 -5  5  2  o 264.153 2.5173 252.802 236.900 236.900 680.927  18.803  715.766  18.803  -0.93  -1.44  0.52  -1.17  -6.594391      5.034589 
1 1 1 -5  5  3  o 151.486 1.6263 128.070 17.700  17.700  231.844  6.9677  227.262  6.9677  0.49   0.16   -1.44 -1.02  1.512161       3.252508 
1 1 1 -5  5  4  o 76.764  1.1728 71.464  38.300  38.300  85.903   2.3862  37.034   2.3862  11.89  9.38   -0.72 -3.01  31.83087       2.345599 
1 1 1 -5  5  5  f 250.480 2.1173 238.795 49.300  49.300  595.835  14.985  660.454  14.985  0.99   1.15   0.04  -0.23  -12.89893      4.234596 
1 1 1 -5  5  6  o 262.743 1.9972 253.916 79.700  79.700  693.956  14.842  687.370  14.842  0.02   0.09   0.07  -0.03  1.253296       3.994433 
1 1 1 -5  5  7  o 70.777  0.7921 46.733  40.900  40.900  43.572   1.5749  57.078   1.5749  1.51   1.31   -0.08 -0.53  -9.541145      1.584180 
1 1 1 -5  5  8  o 66.736  0.8225 51.698  157.800 157.800 54.358   1.5272  35.698   1.5272  -4.65  1.90   -1.10 1.08   13.98062       1.645037 
1 1 1 -5  5  9  o 118.453 1.1551 102.903 43.300  43.300  148.040  3.8657  132.816  3.8657  0.89   0.84   -0.03 -0.47  6.426170       2.310157 
1 1 1 -5  5  10 o 152.971 1.4271 141.101 163.000 163.000 255.228  6.1564  213.756  6.1564  -4.16  1.28   -1.17 0.79   13.55556       2.854183 
1 1 1 -5  5  11 o 655.170 5.4722 638.605 249.200 249.200 4161.44  101.366 4440.68  101.366 -0.18  -0.47  0.02  -0.02  -21.31000      10.94448 
1 1 1 -5  5  12 f 607.992 4.7430 592.950 248.500 248.500 3733.22  81.560  3668.60  81.560  -0.22  -0.55  0.31  -0.29  5.314026       9.485911 
1 1 1 -5  5  13 f 345.705 2.7774 336.121 31.600  31.600  1178.07  27.155  1213.19  27.155  0.99   0.61   -0.45 -0.90  -5.080170      5.554747 
1 1 1 -5  5  14 o 788.447 6.3370 768.116 122.500 122.500 5854.22  141.120 6615.08  141.120 -3.01  4.73   0.30  0.63   -48.25092      12.67393 
1 1 1 -5  5  15 o 385.172 3.3600 375.269 195.200 195.200 1490.57  36.604  1478.35  36.604  -0.13  -0.04  -0.15 -0.09  1.585938       6.719942 
1 1 1 -5  5  16 o 85.004  1.3616 69.642  0.9000  0.9000  83.708   3.2452  61.660   3.2452  4.40   0.07   -1.76 -0.06  12.96917       2.723260 
1 1 1 -5  5  17 o 477.087 4.0683 465.464 234.700 234.700 2217.45  54.883  2339.82  54.883  -1.02  -1.45  0.19  -0.54  -12.82413      8.136549 
1 1 1 -5  5  18 o 413.346 3.5450 403.133 252.700 252.700 1598.09  41.377  1825.11  41.377  -1.31  -4.21  0.56  -0.38  -27.46170      7.090014 
1 1 1 -5  5  19 o 166.363 2.0281 153.340 240.300 240.300 246.256  9.4971  309.204  9.4971  -1.56  -2.74  0.25  -0.42  -18.91884      4.056254 
1 1 1 -5  5  20 o 303.852 2.7169 296.151 316.500 316.500 889.625  23.337  958.490  23.337  1.48   -1.40  -0.04 0.68   -11.33215      5.433702 
1 1 1 -5  5  21 o 232.851 2.2114 222.867 18.400  18.400  521.195  14.556  564.051  14.556  1.00   0.33   -0.20 -0.15  -9.202515      4.422818 
1 1 1 -5  5  22 o 481.032 4.7381 468.848 345.300 345.300 2227.85  64.428  2410.88  64.428  0.32   -0.08  -0.01 0.01   -19.02390      9.476270 
1 1 1 -5  5  23 o 322.572 2.9557 313.783 221.200 221.200 1057.57  26.964  1025.45  26.964  -0.65  -0.57  -0.07 -0.48  4.978485       5.911308 
1 1 1 -5  5  24 o 438.234 3.8478 426.941 141.400 141.400 1808.89  47.629  2041.92  47.629  -2.49  1.98   -0.07 0.31   -26.58817      7.695676 
1 1 1 -5  5  25 o 216.856 2.1593 210.904 86.700  86.700  437.916  13.220  504.396  13.220  0.17   3.01   0.47  -0.05  -15.32803      4.318611 
1 1 1 -5  5  26 o 266.791 3.0639 259.650 258.100 258.100 777.950  23.051  650.479  23.051  -1.06  -5.02  0.71  -0.32  23.88963       6.127796 
1 1 1 -5  5  27 f 179.153 1.9412 174.575 300.400 300.400 333.448  9.8312  309.109  9.8312  0.75   -1.28  0.26  0.47   6.792877       3.882395 
1 1 1 -5  5  28 o 202.357 2.1108 196.632 210.300 210.300 425.890  12.074  394.153  12.074  -2.38  -1.39  -0.72 -1.28  7.841705       4.221525 
1 1 1 -5  5  29 o 281.153 2.6049 274.163 215.500 215.500 776.853  20.712  806.585  20.712  -0.89  -0.63  -0.20 -0.57  -5.287506      5.209871 
1 1 1 -5  5  30 o 102.643 1.8431 92.688  106.200 106.200 111.197  5.3451  99.839   5.3451  -0.40  1.37   0.66  0.42   5.532928       3.686242 
1 1 1 -5  5  31 o 63.227  3.5352 59.252  247.400 247.400 22.287   5.7269  63.091   5.7269  -3.34  -8.04  1.07  -1.08  -32.26818      7.070427 
1 1 1 -5  5  32 o 104.249 2.6876 99.424  57.500  57.500  123.510  7.8745  95.210   7.8745  2.35   3.68   0.68  -1.46  13.57339       5.375210 
1 1 1 -5  5  33 o 107.680 2.3979 99.768  102.000 102.000 118.642  7.3018  113.679  7.3018  -0.07  0.34   0.29  0.13   2.304657       4.795710 
1 1 1 -5  5  34 o 65.630  3.9312 54.472  338.400 338.400 53.546   7.1586  34.075   7.1586  1.06   -0.42  -0.10 0.10   14.83434       7.862361 
1 1 1 -5  5  35 o 62.435  4.6391 52.294  242.100 242.100 47.581   8.0654  31.689   8.0654  -0.91  -1.71  0.39  -0.58  12.72702       9.278196 
1 1 1 -5  5  36 f 64.870  4.5044 60.338  78.600  78.600  40.184   8.2563  44.574   8.2563  0.09   0.45   0.52  -0.22  -3.384151      9.008784 
1 1 1 -5  5  37 o 141.855 3.2576 137.782 79.600  79.600  169.659  12.933  237.141  12.933  0.96   5.23   0.98  -0.37  -23.78552      6.515257 
1 1 1 -5  5  38 o 105.566 3.6126 102.015 229.000 229.000 113.822  10.786  110.290  10.786  -0.08  -0.09  0.02  -0.12  1.672676       7.225132 
1 1 1 -5  5  39 o 119.142 3.4557 115.465 336.300 336.300 144.413  11.645  141.168  11.645  0.02   -0.01  -0.00 0.00   1.361931       6.911447 
1 1 1 -5  5  40 o 90.302  6.9232 84.738  0.0000  0.0000  82.658   12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  5  41 o 162.704 6.2917 158.582 0.0000  0.0000  268.400  20.474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  5  42 o 80.457  9.2237 76.232  0.0000  0.0000  67.005   14.842  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  5  43 o 47.501  16.416 42.201  0.0000  0.0000  24.435   18.994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  5  44 o 64.518  16.502 62.098  0.0000  0.0000  49.060   21.380  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  5  45 o 114.287 9.7088 111.392 0.0000  0.0000  138.209  22.192  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  5  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  5  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  5  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  6  1  f 137.650 1.4806 131.094 147.900 147.900 153.624  5.6792  229.171  5.6792  -11.74 7.36   -1.53 3.17   -27.44183      2.961269 
1 1 1 -5  6  2  o 337.894 3.3875 326.957 243.000 243.000 997.911  32.166  1297.90  32.166  -5.99  -11.74 1.20  -1.66  -44.39169      6.775092 
1 1 1 -5  6  3  o 113.583 1.3879 87.554  73.500  73.500  115.158  4.4383  143.697  4.4383  0.68   2.30   0.42  -0.27  -12.56310      2.775790 
1 1 1 -5  6  4  o 78.534  1.2303 52.885  150.400 150.400 68.723   2.7203  55.026   2.7203  -2.22  1.26   -0.58 0.96   8.720284       2.460637 
1 1 1 -5  6  5  f 92.175  1.1081 64.856  339.800 339.800 72.397   2.8634  98.550   2.8634  5.40   -1.98  -1.60 1.36   -14.18645      2.216264 
1 1 1 -5  6  6  o 318.880 2.7695 312.485 61.700  61.700  971.519  24.960  1064.34  24.960  2.54   4.72   1.45  -2.19  -14.55460      5.539062 
1 1 1 -5  6  7  o 287.089 2.2819 278.552 297.400 297.400 749.411  18.469  903.130  18.469  3.39   -6.54  0.74  1.05   -26.77206      4.563877 
1 1 1 -5  6  8  o 695.404 5.2367 678.476 88.400  88.400  4654.77  102.941 5036.61  102.941 0.16   5.64   1.65  -0.09  -27.45459      10.47344 
1 1 1 -5  6  9  o 280.470 2.2389 271.808 86.200  86.200  813.314  17.753  760.817  17.753  0.13   2.03   0.79  -0.10  9.358704       4.477765 
1 1 1 -5  6  10 o 297.236 2.8100 288.602 260.200 260.200 888.861  23.623  878.839  23.623  -0.02  -0.11  0.08  -0.03  1.685883       5.619941 
1 1 1 -5  6  11 o 365.241 2.9435 356.039 227.000 227.000 1299.91  30.400  1369.68  30.400  -0.37  -0.39  0.00  -0.06  -9.551605      5.887004 
1 1 1 -5  6  12 o 819.072 6.3537 798.424 266.000 266.000 6615.99  147.181 6829.22  147.181 -0.06  -0.84  0.21  -0.03  -13.01666      12.70738 
1 1 1 -5  6  13 o 391.883 3.5318 382.125 146.500 146.500 1439.69  39.086  1636.89  39.086  -3.83  2.54   -0.31 0.74   -25.16006      7.063531 
1 1 1 -5  6  14 o 465.429 3.8294 453.460 206.700 206.700 2045.65  50.349  2293.81  50.349  -2.29  -1.15  -0.16 -0.21  -26.65985      7.658714 
1 1 1 -5  6  15 o 342.158 3.0164 333.226 155.800 155.800 1108.58  29.159  1235.77  29.159  -3.91  1.75   -0.80 0.90   -18.58566      6.032785 
1 1 1 -5  6  16 o 513.876 4.7807 500.861 186.300 186.300 2642.72  69.486  2645.30  69.486  -0.00  -0.00  -0.00 -0.00  -0.2507324     9.561486 
1 1 1 -5  6  17 o 282.406 2.6356 267.457 115.100 115.100 820.186  21.046  775.803  21.046  -0.14  0.31   0.02  0.03   7.858063       5.271245 
1 1 1 -5  6  18 o 355.120 3.2138 345.412 147.800 147.800 1312.13  32.261  1212.72  32.261  -2.56  1.61   -0.48 1.01   13.99655       6.427569 
1 1 1 -5  6  19 o 239.937 2.2028 229.912 0.2000  0.2000  550.115  14.938  602.278  14.938  2.53   0.01   -1.00 -0.01  -10.87003      4.405585 
1 1 1 -5  6  20 o 316.401 3.3214 307.803 311.200 311.200 915.491  29.637  1092.45  29.637  2.90   -3.32  0.08  0.61   -27.96469      6.642775 
1 1 1 -5  6  21 o 289.685 2.6923 282.830 252.900 252.900 870.583  22.049  809.400  22.049  -0.63  -2.04  0.70  -0.48  10.56012       5.384610 
1 1 1 -5  6  22 o 28.099  3.5718 20.839  341.200 341.200 13.458   2.6725  3.7702   2.6725  2.89   -0.98  -0.51 0.39   17.14812       7.143626 
1 1 1 -5  6  23 o 189.492 1.9254 181.909 118.100 118.100 340.082  10.308  378.882  10.308  -1.55  2.90   0.65  0.96   -10.23784      3.850892 
1 1 1 -5  6  24 o 66.083  1.9287 52.294  137.200 137.200 34.075   3.5316  54.501   3.5316  -5.41  5.01   -0.19 2.54   -15.45482      3.857407 
1 1 1 -5  6  25 o 134.858 1.7571 128.445 280.700 280.700 165.746  6.6814  198.914  6.6814  0.62   -3.32  0.74  0.29   -12.29749      3.514217 
1 1 1 -5  6  26 o 170.160 1.9648 164.182 90.200  90.200  276.895  9.4494  302.857  9.4494  -0.00  1.35   0.36  0.00   -7.628693      3.929694 
1 1 1 -5  6  27 o 198.075 2.3320 191.637 110.600 110.600 459.869  12.933  330.966  12.933  -5.07  13.52  1.92  1.68   32.53882       4.664032 
1 1 1 -5  6  28 o 38.760  3.8091 24.065  318.800 318.800 13.267   4.1520  16.990   4.1520  0.19   -0.16  -0.01 0.06   -4.801922      7.618266 
1 1 1 -5  6  29 o 115.987 1.9821 109.557 256.600 256.600 125.323  6.4905  144.318  6.4905  -0.27  -1.11  0.21  -0.11  -8.188080      3.964281 
1 1 1 -5  6  30 o 62.211  3.2743 55.339  75.100  75.100  50.778   5.5837  28.444   5.5837  0.51   1.92   0.20  -0.12  17.95091       6.548629 
1 1 1 -5  6  31 o 67.831  3.2223 62.199  128.000 128.000 41.424   6.1564  51.112   6.1564  -0.66  0.85   0.10  0.41   -7.141289      6.444527 
1 1 1 -5  6  32 o 227.135 2.4441 221.426 101.900 101.900 520.526  15.701  513.129  15.701  -0.02  0.12   0.07  0.03   1.628372       4.888128 
1 1 1 -5  6  33 o 204.778 2.5511 199.486 278.200 278.200 451.136  14.747  390.240  14.747  0.39   -2.69  0.47  0.14   14.86876       5.102186 
1 1 1 -5  6  34 o 172.015 2.5016 166.126 44.500  44.500  291.069  12.170  301.855  12.170  0.31   0.31   -0.00 -0.29  -3.135101      5.003237 
1 1 1 -5  6  35 o 291.919 3.1965 284.563 262.000 262.000 865.810  26.391  844.144  26.391  -0.04  -0.27  0.10  -0.03  3.711060       6.393099 
1 1 1 -5  6  36 o 82.988  3.7673 78.363  65.900  65.900  64.857   8.8290  73.734   8.8290  0.19   0.42   0.12  -0.13  -5.348175      7.534524 
1 1 1 -5  6  37 o 134.292 3.2573 130.892 262.500 262.500 172.189  12.361  190.228  12.361  -0.02  -0.12  0.01  -0.00  -6.716614      6.514505 
1 1 1 -5  6  38 o 261.106 3.4409 254.493 287.000 287.000 628.192  25.341  745.259  25.341  0.29   -0.93  0.03  0.02   -22.41753      6.881777 
1 1 1 -5  6  39 o 89.695  6.1188 83.159  0.0000  0.0000  81.274   10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  6  40 o 52.039  10.815 46.761  0.0000  0.0000  29.064   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  6  41 o 44.074  14.155 37.718  0.0000  0.0000  20.808   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  6  42 o 127.592 7.3311 124.362 0.0000  0.0000  166.605  18.708  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  6  43 o 113.710 9.1494 110.830 0.0000  0.0000  134.677  20.808  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  6  44 o 55.460  16.363 52.312  0.0000  0.0000  36.795   19.376  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  6  45 o 71.009  13.394 59.326  0.0000  0.0000  57.698   18.326  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  6  46 o 28.054  13.026 18.260  0.0000  0.0000  -10.4993 17.562  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  6  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  6  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  7  1  o 377.254 3.6015 368.099 136.500 136.500 1385.10  38.418  1464.08  38.418  -0.86  0.81   -0.02 0.31   -10.46820      7.202950 
1 1 1 -5  7  2  o 92.339  1.3724 73.669  111.900 111.900 90.580   3.5793  80.129   3.5793  -0.26  0.64   0.15  0.14   5.659348       2.744798 
1 1 1 -5  7  3  o 357.642 4.4457 347.760 22.600  22.600  1203.79  44.908  1359.66  44.908  3.29   1.37   -0.59 -0.60  -21.79089      8.891356 
1 1 1 -5  7  4  o 285.106 2.8171 277.463 201.000 201.000 809.782  22.717  816.654  22.717  -0.07  -0.03  -0.06 -0.05  -1.205200      5.634118 
1 1 1 -5  7  5  o 293.700 2.8554 289.235 203.900 203.900 871.967  23.719  854.022  23.719  -1.29  -0.57  -2.87 -3.17  3.054871       5.710747 
1 1 1 -5  7  6  f 223.278 2.2294 216.381 157.800 157.800 493.992  14.079  503.346  14.079  -0.11  0.04   -0.04 0.04   -2.094681      4.458744 
1 1 1 -5  7  7  o 375.758 3.6148 365.948 207.500 207.500 1416.16  38.418  1409.53  38.418  -0.08  -0.04  -0.15 -0.21  0.8826904      7.229548 
1 1 1 -5  7  8  o 235.675 1.9358 217.320 250.300 250.300 521.767  12.885  590.347  12.885  -0.96  -2.68  0.46  -0.38  -14.54958      3.871627 
1 1 1 -5  7  9  f 78.648  0.9966 69.469  205.600 205.600 45.195   2.1476  81.131   2.1476  -12.03 -5.77  -2.59 -3.22  -22.84624      1.993151 
1 1 1 -5  7  10 o 622.077 5.2081 606.175 240.500 240.500 3820.46  91.630  3930.22  91.630  -0.35  -0.62  0.13  -0.22  -8.822510      10.41627 
1 1 1 -5  7  11 o 151.912 1.5101 144.681 11.800  11.800  263.628  6.4428  200.155  6.4428  9.86   2.06   -2.97 -1.30  20.89136       3.020275 
1 1 1 -5  7  12 o 169.529 1.8562 154.875 105.500 105.500 263.723  8.8767  312.211  8.8767  -0.73  2.64   0.54  0.32   -14.30066      3.712357 
1 1 1 -5  7  13 o 393.803 3.2521 384.214 251.300 251.300 1564.82  36.223  1538.67  36.223  -0.11  -0.32  0.20  -0.15  3.320526       6.504249 
1 1 1 -5  7  14 o 407.122 3.7718 397.154 262.500 262.500 1685.81  43.429  1631.97  43.429  -0.15  -1.15  0.83  -0.22  6.611359       7.543666 
1 1 1 -5  7  15 o 210.335 2.0579 201.151 354.800 354.800 410.284  12.217  475.952  12.217  3.97   -0.36  -1.14 0.21   -15.61044      4.115753 
1 1 1 -5  7  16 o 358.865 3.0515 349.973 177.000 177.000 1298.33  30.973  1278.86  30.973  -0.26  0.01   -0.21 0.02   2.712891       6.103022 
1 1 1 -5  7  17 o 198.783 1.9606 186.243 294.900 294.900 354.256  10.977  438.489  10.977  2.27   -4.87  0.72  0.86   -21.18721      3.921236 
1 1 1 -5  7  18 o 216.798 2.1254 201.624 143.900 143.900 483.540  13.029  457.006  13.029  -0.93  0.68   -0.19 0.61   6.119675       4.250704 
1 1 1 -5  7  19 o 221.042 2.2748 206.480 214.600 214.600 487.740  14.222  489.888  14.222  -0.04  -0.02  -0.05 -0.14  -0.4857941     4.549523 
1 1 1 -5  7  20 o 268.426 2.5710 259.351 83.200  83.200  718.057  19.519  723.879  19.519  0.01   0.06   0.06  -0.01  -1.084503      5.141907 
1 1 1 -5  7  21 o 164.671 2.0606 149.696 120.800 120.800 261.289  9.5925  281.477  9.5925  -0.86  1.45   0.42  0.78   -6.129578      4.121242 
1 1 1 -5  7  22 o 181.052 1.8564 174.126 343.100 343.100 345.188  9.4971  311.113  9.4971  3.35   -1.01  -1.26 0.84   9.410263       3.712894 
1 1 1 -5  7  23 o 232.760 2.6263 225.824 91.700  91.700  517.615  17.276  567.583  17.276  -0.02  0.72   0.07  0.00   -10.73363      5.252549 
1 1 1 -5  7  24 o 182.315 1.9270 175.128 26.800  26.800  350.152  9.9266  315.456  9.9266  2.89   1.46   -0.77 -1.05  9.515244       3.853960 
1 1 1 -5  7  25 o 351.244 3.1517 342.405 139.500 139.500 1260.30  31.307  1211.62  31.307  -0.51  0.44   -0.03 0.16   6.929443       6.303484 
1 1 1 -5  7  26 o 242.304 2.3815 236.224 141.000 141.000 588.343  16.322  587.292  16.322  -0.03  0.02   -0.09 0.42   0.2166748      4.763082 
1 1 1 -5  7  27 f 139.466 1.9763 132.837 220.300 220.300 209.700  7.7790  180.206  7.7790  -0.39  -0.33  -0.00 -0.03  10.57372       3.952560 
1 1 1 -5  7  28 o 203.250 2.1536 197.492 5.3000  5.3000  386.708  12.361  441.305  12.361  4.53   0.42   -1.46 -0.27  -13.43083      4.307277 
1 1 1 -5  7  29 o 82.463  2.6741 75.646  154.300 154.300 48.583   6.0132  90.962   6.0132  -3.08  1.48   -0.17 0.21   -25.69566      5.348256 
1 1 1 -5  7  30 o 142.498 2.0727 132.896 349.800 349.800 198.150  8.3517  208.507  8.3517  0.33   -0.06  -0.10 0.04   -3.633774      4.145330 
1 1 1 -5  7  31 o 233.354 2.6180 227.334 199.700 199.700 498.239  17.228  595.215  17.228  -2.47  -0.89  -0.19 -0.15  -20.77858      5.236076 
1 1 1 -5  7  32 o 176.127 2.3970 171.633 19.600  19.600  325.478  11.931  296.319  11.931  1.13   0.40   -0.23 -0.19  8.277939       4.793976 
1 1 1 -5  7  33 o 117.657 2.6869 112.530 346.000 346.000 110.004  8.7812  170.757  8.7812  2.05   -0.51  -0.09 0.05   -25.81780      5.373804 
1 1 1 -5  7  34 o 175.976 2.6088 171.470 129.700 129.700 301.521  12.981  319.322  12.981  -0.30  0.36   0.02  0.13   -5.057800      5.217612 
1 1 1 -5  7  35 o 198.813 2.8461 193.992 20.200  20.200  375.684  15.988  417.681  15.988  1.61   0.59   -0.37 -0.32  -10.56198      5.692221 
1 1 1 -5  7  36 o 185.729 2.6178 181.014 57.900  57.900  332.780  13.745  359.171  13.745  0.33   0.52   0.06  -0.12  -7.104828      5.235691 
1 1 1 -5  7  37 o 97.662  3.5414 92.054  353.900 353.900 85.426   9.7357  106.997  9.7357  0.32   -0.03  -0.02 0.00   -11.04381      7.082867 
1 1 1 -5  7  38 o 127.770 4.0052 123.276 263.300 263.300 156.487  14.460  173.000  14.460  -0.03  -0.25  0.04  -0.01  -6.461838      8.010397 
1 1 1 -5  7  39 o 112.736 5.8630 106.515 0.0000  0.0000  128.426  13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  7  40 o 81.353  9.0047 76.624  0.0000  0.0000  68.150   14.651  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  7  41 o 46.732  13.984 38.737  0.0000  0.0000  24.148   14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  7  42 o 38.217  15.116 34.008  0.0000  0.0000  11.406   17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  7  43 o 88.059  9.2674 85.595  0.0000  0.0000  81.226   16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  7  44 o 44.777  17.436 39.762  0.0000  0.0000  19.996   22.478  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  7  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  7  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  7  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  8  1  o 508.125 5.2603 494.704 73.100  73.100  2474.54  75.547  2698.65  75.547  0.82   2.71   0.54  -0.36  -22.05286      10.52059 
1 1 1 -5  8  2  o 235.276 3.7436 226.495 103.300 103.300 557.274  24.912  550.593  24.912  -0.05  0.21   0.51  0.25   1.419891       7.487223 
1 1 1 -5  8  3  o 310.991 3.1496 301.638 201.100 201.100 1049.79  27.632  888.813  27.632  -5.33  -2.05  -0.78 -0.71  25.88065       6.299136 
1 1 1 -5  8  4  o 407.130 3.8947 396.665 320.800 320.800 1583.29  44.813  1736.06  44.813  3.08   -2.51  -0.24 1.18   -18.76114      7.789341 
1 1 1 -5  8  5  o 377.207 3.6368 367.975 105.300 105.300 1435.64  38.800  1412.01  38.800  -0.13  0.48   0.54  0.32   3.131378       7.273522 
1 1 1 -5  8  6  f 483.442 4.5479 471.298 95.400  95.400  2317.43  62.184  2361.96  62.184  -0.02  0.26   0.10  0.02   -4.605225      9.095732 
1 1 1 -5  8  7  o 262.529 2.7316 257.899 215.700 215.700 684.172  20.283  694.815  20.283  -0.75  -0.54  -1.26 -3.77  -2.026917      5.463165 
1 1 1 -5  8  8  o 187.616 1.9544 179.967 131.700 131.700 308.727  10.308  398.257  10.308  -5.96  6.68   0.28  2.44   -23.86000      3.908789 
1 1 1 -5  8  9  o 347.387 3.0805 335.723 8.3000  8.3000  1295.28  30.209  1122.61  30.209  7.43   1.09   -2.02 -0.60  24.85208       6.160935 
1 1 1 -5  8  10 o 244.995 2.3628 238.051 85.500  85.500  585.193  16.369  615.831  16.369  0.05   0.62   0.19  -0.03  -6.252975      4.725686 
1 1 1 -5  8  11 o 367.412 3.0208 357.338 71.500  71.500  1275.71  31.355  1427.62  31.355  1.10   3.29   0.51  -0.38  -20.67236      6.041574 
1 1 1 -5  8  12 o 689.143 5.3838 671.353 337.300 337.300 4531.64  104.850 4987.17  104.850 3.87   -1.62  -0.48 0.49   -33.05017      10.76758 
1 1 1 -5  8  13 f 278.414 2.4048 269.546 38.200  38.200  692.142  18.851  863.376  18.851  7.66   6.02   -0.46 -1.89  -30.75171      4.809689 
1 1 1 -5  8  14 o 437.178 3.6270 425.524 132.700 132.700 2002.74  44.813  1825.02  44.813  -1.94  2.10   0.04  0.53   20.32629       7.254069 
1 1 1 -5  8  15 o 197.083 2.0400 182.040 355.400 355.400 367.189  11.358  410.475  11.358  1.47   -0.12  -0.31 0.05   -10.98160      4.079965 
1 1 1 -5  8  16 o 306.573 2.7299 299.047 238.100 238.100 931.526  23.671  949.375  23.671  -0.17  -0.27  0.11  -0.23  -2.911041      5.459895 
1 1 1 -5  8  17 o 192.431 2.0695 181.812 287.600 287.600 364.660  11.263  376.257  11.263  0.14   -0.43  0.33  0.24   -3.013275      4.139033 
1 1 1 -5  8  18 o 202.990 2.0205 189.242 217.700 217.700 400.214  11.597  424.362  11.597  -0.65  -0.51  -0.09 -0.33  -5.948196      4.041053 
1 1 1 -5  8  19 o 180.120 1.9692 170.437 104.100 104.100 307.820  10.022  341.752  10.022  -0.05  0.19   0.00  0.00   -9.419220      3.938451 
1 1 1 -5  8  20 o 83.976  1.5897 64.640  5.5000  5.5000  75.022   3.7702  66.193   3.7702  1.52   0.15   -0.83 -0.16  5.256859       3.179327 
1 1 1 -5  8  21 o 375.538 3.5003 366.625 121.100 121.100 1394.45  37.177  1430.86  37.177  -0.51  0.85   0.39  0.74   -4.848206      7.000574 
1 1 1 -5  8  22 f 183.184 1.9804 176.585 328.900 328.900 335.882  10.261  335.643  10.261  0.02   -0.01  -0.46 0.87   0.6512451E-01  3.960707 
1 1 1 -5  8  23 o 121.415 1.8218 114.945 135.900 135.900 141.215  6.2519  153.910  6.2519  -0.54  0.52   -0.01 0.22   -5.227776      3.643536 
1 1 1 -5  8  24 o 216.570 2.1195 211.502 60.500  60.500  460.346  12.981  478.577  12.981  0.51   0.90   0.38  -0.63  -4.208939      4.238909 
1 1 1 -5  8  25 f 110.013 1.6593 104.160 121.300 121.300 129.523  5.1542  112.963  5.1542  -1.83  3.01   1.03  2.00   7.526505       3.318677 
1 1 1 -5  8  26 o 130.516 1.8619 126.542 18.700  18.700  166.843  6.8723  174.145  6.8723  1.17   0.39   -1.68 -1.29  -2.797272      3.723886 
1 1 1 -5  8  27 o 192.384 2.1296 186.436 291.800 291.800 320.038  11.502  424.697  11.502  4.00   -10.01 1.47  1.39   -27.20045      4.259201 
1 1 1 -5  8  28 o 247.693 2.4116 241.380 346.500 346.500 608.243  16.894  620.747  16.894  0.24   -0.06  -0.12 0.06   -2.524033      4.823123 
1 1 1 -5  8  29 o 244.791 2.4056 238.741 8.6000  8.6000  603.328  16.656  597.076  16.656  0.19   0.03   -0.30 -0.09  1.276993       4.811235 
1 1 1 -5  8  30 o 99.904  2.3394 93.841  214.700 214.700 83.613   6.5382  117.783  6.5382  -2.72  -1.89  -0.18 -0.49  -17.10167      4.678852 
1 1 1 -5  8  31 o 170.129 2.3551 165.250 300.300 300.300 311.113  11.311  269.450  11.311  1.72   -2.95  0.53  0.94   12.24455       4.710160 
1 1 1 -5  8  32 o 154.145 2.3120 150.183 50.900  50.900  250.599  10.070  225.687  10.070  0.42   0.51   0.02  -0.09  8.080688       4.624054 
1 1 1 -5  8  33 o 95.187  3.1775 90.148  67.300  67.300  85.426   8.5426  96.546   8.5426  0.40   0.97   0.42  -0.42  -5.840965      6.354915 
1 1 1 -5  8  34 o 208.496 2.7124 203.212 32.600  32.600  420.163  15.988  451.804  15.988  0.45   0.28   -0.04 -0.08  -7.587936      5.424821 
1 1 1 -5  8  35 o 108.531 3.6425 103.620 28.300  28.300  111.674  11.167  125.276  11.167  0.26   0.14   -0.03 -0.05  -6.266144      7.284995 
1 1 1 -5  8  36 o 133.501 3.9195 129.329 325.800 325.800 197.291  14.747  162.405  14.747  0.34   -0.23  -0.01 0.02   13.06599       7.838969 
1 1 1 -5  8  37 o 136.026 3.1149 132.445 44.000  44.000  192.519  11.979  179.538  11.979  0.37   0.35   -0.01 -0.23  4.771484       6.229805 
1 1 1 -5  8  38 o 89.675  5.9871 85.065  0.0000  0.0000  81.274   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  8  39 o 123.798 5.7054 120.662 0.0000  0.0000  155.055  14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  8  40 o 172.941 5.7123 168.561 0.0000  0.0000  303.191  19.758  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  8  41 o 40.651  13.033 34.079  0.0000  0.0000  17.801   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  8  42 o 70.887  10.839 67.815  0.0000  0.0000  53.308   15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  8  43 o 98.245  9.3268 93.576  0.0000  0.0000  101.700  18.326  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  8  44 o 42.586  16.136 36.895  0.0000  0.0000  18.803   18.899  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  8  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  8  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  9  1  o 238.152 2.7353 226.214 300.600 300.600 554.983  18.421  579.943  18.421  0.34   -0.57  0.16  0.29   -5.240280      5.470605 
1 1 1 -5  9  2  o 113.109 1.5824 104.935 99.400  99.400  133.771  5.0588  122.269  5.0588  -0.16  0.95   0.54  0.19   5.084229       3.164889 
1 1 1 -5  9  3  o 558.808 5.5323 544.775 312.400 312.400 3073.76  87.431  3182.62  87.431  0.70   -0.77  0.05  0.51   -9.740173      11.06458 
1 1 1 -5  9  4  o 332.962 3.2278 322.681 356.000 356.000 1180.84  30.353  1039.95  30.353  5.85   -0.41  -1.83 0.26   21.15579       6.455691 
1 1 1 -5  9  5  o 419.194 3.9733 408.571 206.900 206.900 1791.90  47.104  1725.99  47.104  -0.50  -0.25  -0.09 -0.12  7.861176       7.946601 
1 1 1 -5  9  6  o 139.232 1.9639 134.081 152.000 152.000 169.182  7.6836  220.294  7.6836  -8.09  4.31   -2.42 3.60   -18.35519      3.927740 
1 1 1 -5  9  7  o 307.882 2.9764 300.223 126.300 126.300 927.136  25.914  969.849  25.914  -0.47  0.64   0.09  0.28   -6.936615      5.952802 
1 1 1 -5  9  8  f 642.039 5.9612 625.757 309.300 309.300 4208.79  108.238 4052.20  108.238 0.22   -0.27  0.01  0.04   12.19415       11.92238 
1 1 1 -5  9  9  o 381.629 4.9881 371.818 28.100  28.100  1537.05  53.785  1381.85  53.785  1.00   0.53   -0.07 -0.10  20.33368       9.976246 
1 1 1 -5  9  10 o 109.976 1.7121 96.644  160.600 160.600 145.797  5.2496  98.455   5.2496  -8.29  2.92   -2.14 1.72   21.52390       3.424249 
1 1 1 -5  9  11 o 310.841 3.0353 300.241 155.000 155.000 994.379  26.678  939.592  26.678  -0.64  0.30   -0.09 0.11   8.812775       6.070547 
1 1 1 -5  9  12 o 293.014 2.4211 279.554 174.500 174.500 905.278  20.044  813.791  20.044  -5.19  0.50   -2.14 0.41   15.61136       4.842229 
1 1 1 -5  9  13 o 460.567 3.7458 448.351 18.700  18.700  1994.77  48.726  2256.25  48.726  3.41   1.15   -0.35 -0.27  -28.38672      7.491590 
1 1 1 -5  9  14 o 333.321 3.0018 324.318 1.3000  1.3000  1110.92  28.300  1112.83  28.300  0.01   0.00   -0.03 -0.00  -0.2863464     6.003640 
1 1 1 -5  9  15 o 113.647 1.3368 101.979 239.700 239.700 124.846  4.2952  133.580  4.2952  -0.13  -0.23  0.04  -0.06  -3.842384      2.673586 
1 1 1 -5  9  16 o 223.992 2.0395 217.077 209.700 209.700 459.726  12.885  545.964  12.885  -3.48  -1.99  -0.39 -0.66  -19.25012      4.079030 
1 1 1 -5  9  17 o 188.971 1.8267 183.365 201.000 201.000 326.719  9.7357  389.094  9.7357  -8.09  -3.11  -2.22 -2.00  -16.50400      3.653434 
1 1 1 -5  9  18 o 228.906 2.5431 219.318 354.300 354.300 529.260  16.465  519.477  16.465  0.34   -0.03  -0.35 0.07   2.137009       5.086266 
1 1 1 -5  9  19 o 194.265 1.9457 186.967 157.600 157.600 337.266  10.642  420.163  10.642  -8.58  3.54   -1.51 1.51   -21.33598      3.891330 
1 1 1 -5  9  20 o 175.107 1.8812 169.110 88.200  88.200  268.209  9.2585  347.956  9.2585  0.26   8.26   1.45  -0.09  -22.77083      3.762490 
1 1 1 -5  9  21 o 63.219  2.3093 52.803  247.600 247.600 49.156   4.0565  31.784   4.0565  -1.45  -3.52  0.70  -0.69  13.73930       4.618541 
1 1 1 -5  9  22 o 48.187  2.6642 19.335  64.700  64.700  22.001   3.6270  24.530   3.6270  0.13   0.27   0.12  -0.15  -2.624573      5.328360 
1 1 1 -5  9  23 o 39.637  3.5640 33.932  345.000 345.000 10.547   3.6748  22.478   3.6748  4.40   -1.18  -1.52 0.88   -15.47259      7.128048 
1 1 1 -5  9  24 o 79.639  2.4395 74.148  277.100 277.100 53.594   5.4405  74.259   5.4405  0.46   -3.69  1.07  0.27   -12.97381      4.878949 
1 1 1 -5  9  25 o 63.206  2.8412 58.462  135.800 135.800 57.889   4.7724  25.437   4.7724  -6.32  6.14   -0.06 1.93   25.67185       5.682374 
1 1 1 -5  9  26 o 28.624  5.5461 17.152  279.100 279.100 7.9699   4.6292  9.0676   4.6292  0.02   -0.13  0.24  0.08   -1.683548      11.09221 
1 1 1 -5  9  27 o 97.691  2.2454 92.907  169.500 169.500 94.541   6.2041  96.594   6.2041  -0.13  0.02   -0.19 0.07   -1.050323      4.490884 
1 1 1 -5  9  28 o 228.362 2.3055 222.642 92.800  92.800  513.368  14.890  531.312  14.890  -0.02  0.36   0.11  0.01   -3.928909      4.611067 
1 1 1 -5  9  29 o 63.612  2.7959 59.574  321.600 321.600 44.765   5.0110  36.557   5.0110  1.83   -1.45  -0.48 2.06   6.452072       5.591799 
1 1 1 -5  9  30 o 134.158 2.2272 129.665 117.300 117.300 173.954  8.4472  186.649  8.4472  -0.38  0.74   0.24  0.34   -4.731216      4.454324 
1 1 1 -5  9  31 o 154.962 2.3519 151.416 317.700 317.700 241.197  10.308  239.861  10.308  0.07   -0.06  -0.06 0.60   0.4311523      4.703848 
1 1 1 -5  9  32 o 45.889  7.3320 26.812  0.0000  0.0000  21.237   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  9  33 o 151.443 2.7337 146.556 337.200 337.200 215.761  11.692  244.634  11.692  0.85   -0.36  -0.12 0.12   -9.532623      5.467438 
1 1 1 -5  9  34 o 21.679  9.4896 9.2012  0.0000  0.0000  -1.6226  7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  9  35 o 176.101 2.8437 171.433 317.500 317.500 285.581  14.126  337.982  14.126  1.63   -1.49  -0.03 0.40   -14.87814      5.687428 
1 1 1 -5  9  36 o 196.642 2.8243 191.640 140.300 140.300 401.837  15.701  375.016  15.701  -0.32  0.26   -0.01 0.07   6.819748       5.648561 
1 1 1 -5  9  37 o 56.291  8.9868 47.822  0.0000  0.0000  32.452   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  9  38 o 137.175 3.4726 133.701 317.300 317.300 179.681  13.458  200.202  13.458  0.36   -0.33  -0.01 0.10   -7.479980      6.945130 
1 1 1 -5  9  39 o 101.693 6.8048 97.205  0.0000  0.0000  105.423  13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  9  40 o 61.038  10.086 57.966  0.0000  0.0000  39.038   12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  9  41 o 80.269  8.5318 77.262  0.0000  0.0000  66.814   13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  9  42 o 64.765  13.957 58.579  0.0000  0.0000  48.344   17.562  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  9  43 o 47.154  16.330 42.747  0.0000  0.0000  25.962   18.803  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  9  44 o 31.791  14.186 26.007  0.0000  0.0000  -1.7658  18.421  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  9  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  10 1  o 510.352 5.2506 497.660 120.200 120.200 2570.18  75.786  2647.49  75.786  -0.29  0.51   0.12  0.21   -7.574463      10.50120 
1 1 1 -5  10 2  f 527.989 5.5453 514.095 25.400  25.400  3021.70  82.610  2572.61  82.610  4.22   2.01   -0.34 -0.42  42.52774       11.09052 
1 1 1 -5  10 3  o 395.966 3.9632 386.332 115.000 115.000 1547.69  44.383  1591.12  44.383  -0.25  0.55   0.23  0.27   -5.483948      7.926462 
1 1 1 -5  10 4  o 409.471 4.2527 399.047 253.300 253.300 1662.85  49.251  1694.20  49.251  -0.06  -0.21  0.09  -0.06  -3.828674      8.505376 
1 1 1 -5  10 5  o 252.839 2.6103 245.484 213.700 213.700 618.981  18.660  660.454  18.660  -0.50  -0.34  -0.04 -0.10  -8.201324      5.220668 
1 1 1 -5  10 6  o 318.144 3.0820 309.971 35.300  35.300  989.559  27.728  1036.28  27.728  0.45   0.32   -0.04 -0.13  -7.342865      6.163982 
1 1 1 -5  10 7  o 403.252 3.8572 393.439 238.600 238.600 1548.98  43.954  1708.52  43.954  -1.39  -2.28  0.24  -0.46  -19.78189      7.714317 
1 1 1 -5  10 8  f 255.814 2.6782 247.554 28.300  28.300  643.273  19.376  666.323  19.376  0.68   0.37   -0.34 -0.51  -4.505356      5.356413 
1 1 1 -5  10 9  o 134.486 1.7344 117.450 143.300 143.300 193.378  6.5859  168.848  6.5859  -0.60  0.45   -0.03 0.11   9.120010       3.468769 
1 1 1 -5  10 10 o 189.145 1.9989 178.253 173.100 173.100 368.525  10.690  347.384  10.690  -1.74  0.21   -1.68 0.41   5.588760       3.997768 
1 1 1 -5  10 11 o 233.140 2.5922 224.675 216.000 216.000 615.307  16.990  476.811  16.990  -5.66  -4.12  -0.35 -1.08  29.70222       5.184436 
1 1 1 -5  10 12 o 271.565 2.6850 264.796 122.900 122.900 759.672  20.617  716.529  20.617  -0.65  1.00   0.19  0.43   7.943329       5.369967 
1 1 1 -5  10 13 o 164.467 1.6110 152.052 277.500 277.500 276.943  7.4927  264.248  7.4927  0.07   -0.53  0.31  0.08   3.859344       3.222063 
1 1 1 -5  10 14 o 64.979  1.6946 59.214  190.800 190.800 28.109   2.9589  59.226   2.9589  -15.35 -2.92  -4.08 -1.61  -23.94317      3.389117 
1 1 1 -5  10 15 o 384.608 3.2456 374.162 192.000 192.000 1402.18  35.268  1561.87  35.268  -5.37  -1.14  -1.16 -0.52  -20.75940      6.491173 
1 1 1 -5  10 16 o 432.108 3.5417 422.481 345.900 345.900 1872.60  43.286  1867.35  43.286  0.23   -0.06  -2.79 1.50   0.6074829      7.083332 
1 1 1 -5  10 17 o 245.409 2.3583 238.929 59.100  59.100  604.903  16.369  600.560  16.369  0.06   0.10   0.10  -0.19  0.8848267      4.716597 
1 1 1 -5  10 18 o 330.609 3.3839 322.515 273.600 273.600 1109.68  31.641  1080.23  31.641  0.04   -0.67  0.42  0.05   4.453278       6.767862 
1 1 1 -5  10 19 o 247.837 2.2982 241.536 9.1000  9.1000  574.503  16.083  656.349  16.083  6.08   0.97   -1.69 -0.55  -16.51221      4.596315 
1 1 1 -5  10 20 o 174.690 1.8300 170.171 178.900 178.900 330.394  9.0199  281.286  9.0199  -5.90  0.11   -1.91 0.07   14.05579       3.659915 
1 1 1 -5  10 21 o 347.636 3.1064 339.180 191.500 191.500 1221.45  30.543  1200.50  30.543  -0.61  -0.12  -0.68 -0.29  3.013336       6.212840 
1 1 1 -5  10 22 o 267.544 2.5263 260.155 136.000 136.000 761.724  19.090  673.244  19.090  -3.48  3.36   -0.04 1.19   16.53568       5.052536 
1 1 1 -5  10 23 o 150.619 1.8379 137.279 246.800 246.800 219.722  7.8267  234.468  7.8267  -0.35  -0.81  0.26  -0.28  -4.895355      3.675848 
1 1 1 -5  10 24 o 135.600 1.9092 126.566 309.500 309.500 168.466  7.3018  200.298  7.3018  0.90   -1.10  0.03  0.17   -11.73749      3.818355 
1 1 1 -5  10 25 o 71.375  2.3167 67.760  220.100 220.100 50.874   4.6770  51.160   4.6770  -0.04  -0.03  -0.17 -0.99  -0.2005920     4.633474 
1 1 1 -5  10 26 o 39.975  4.9981 20.144  273.500 273.500 16.751   5.5360  15.940   5.5360  0.01   -0.14  0.23  0.03   1.645611       9.996127 
1 1 1 -5  10 27 o 89.061  2.3457 84.796  169.700 169.700 69.295   5.8701  90.294   5.8701  -3.15  0.57   -0.96 0.36   -11.78886      4.691322 
1 1 1 -5  10 28 o 180.070 2.3601 175.740 124.500 124.500 294.314  11.979  356.737  11.979  -2.63  3.83   0.36  0.93   -17.33302      4.720246 
1 1 1 -5  10 29 o 109.789 2.6448 101.929 136.300 136.300 105.613  8.1608  136.968  8.1608  -2.83  2.70   -0.05 1.15   -14.27952      5.289521 
1 1 1 -5  10 30 o 107.184 2.9127 101.080 21.600  21.600  117.354  8.8290  113.058  8.8290  0.22   0.09   -0.17 -0.16  2.003632       5.825316 
1 1 1 -5  10 31 o 78.265  3.1046 73.397  46.000  46.000  60.753   6.8723  62.137   6.8723  0.06   0.06   0.01  -0.19  -0.8841705     6.209205 
1 1 1 -5  10 32 o 82.794  3.5463 75.759  295.000 295.000 67.816   8.3040  69.916   8.3040  0.09   -0.18  0.38  0.45   -1.268112      7.092659 
1 1 1 -5  10 33 o 105.694 2.9412 99.481  164.600 164.600 118.785  8.7812  105.613  8.7812  -1.68  0.46   -1.27 0.76   6.231125       5.882424 
1 1 1 -5  10 34 o 154.776 2.8858 150.606 321.700 321.700 209.986  12.551  273.029  12.551  2.71   -2.14  -0.12 0.52   -20.36601      5.771597 
1 1 1 -5  10 35 o 190.147 2.9472 185.646 324.700 324.700 351.965  15.844  374.729  15.844  0.88   -0.62  -0.21 0.58   -5.985992      5.894303 
1 1 1 -5  10 36 o 72.536  6.0530 65.560  0.0000  0.0000  53.212   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  10 37 o 82.523  3.8584 79.177  357.600 357.600 75.834   8.9721  62.184   8.9721  0.60   -0.03  -0.13 0.01   8.269875       7.716887 
1 1 1 -5  10 38 o 95.480  6.5478 92.174  0.0000  0.0000  92.823   12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  10 39 o 176.890 5.2745 172.411 0.0000  0.0000  317.079  18.660  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  10 40 o 109.309 7.2693 106.543 0.0000  0.0000  122.746  15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  10 41 o 121.426 6.5439 118.351 0.0000  0.0000  151.333  15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  10 42 o 67.730  13.298 64.746  0.0000  0.0000  52.640   17.372  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  10 43 o 35.193  14.789 26.747  0.0000  0.0000  7.0632   17.658  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  10 44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  11 1  o 298.031 3.1771 289.345 228.900 228.900 823.909  26.725  956.486  26.725  -3.19  -3.66  0.15  -1.12  -22.24225      6.354136 
1 1 1 -5  11 2  o 222.995 2.5578 209.654 92.400  92.400  505.828  16.131  489.315  16.131  -0.03  0.64   0.60  0.05   3.702423       5.115516 
1 1 1 -5  11 3  o 476.760 4.9250 464.419 108.100 108.100 2495.97  66.193  2069.27  66.193  -2.66  8.15   1.12  0.82   44.75012       9.849972 
1 1 1 -5  11 4  o 108.250 1.4676 90.737  352.000 352.000 125.037  4.4861  109.622  4.4861  0.48   -0.07  -0.07 0.02   7.120018       2.935120 
1 1 1 -5  11 5  o 107.656 1.5505 100.694 163.700 163.700 150.999  4.5815  85.474   4.5815  -8.86  2.59   -1.24 0.79   30.43264       3.101091 
1 1 1 -5  11 6  o 482.910 4.5797 470.199 273.000 273.000 2426.34  62.519  2247.95  62.519  0.14   -2.73  0.75  0.08   18.47058       9.159369 
1 1 1 -5  11 7  o 87.319  1.5497 75.867  46.700  46.700  61.755   3.7702  92.298   3.7702  2.27   2.41   0.03  -0.57  -17.48952      3.099452 
1 1 1 -5  11 8  o 277.394 2.8411 269.053 223.500 223.500 786.302  22.287  753.945  22.287  -0.71  -0.68  -0.03 -0.62  5.832306       5.682168 
1 1 1 -5  11 9  o 289.751 2.9643 280.821 167.600 167.600 827.345  24.292  853.307  24.292  -0.52  0.11   -0.21 0.10   -4.480072      5.928623 
1 1 1 -5  11 10 o 416.522 4.8734 405.679 312.500 312.500 1578.76  57.221  1907.48  57.221  2.66   -2.90  0.03  0.31   -39.46054      9.746894 
1 1 1 -5  11 11 o 184.724 2.3495 168.820 175.600 175.600 325.240  12.265  358.026  12.265  -2.66  0.20   -1.17 0.18   -8.874435      4.699029 
1 1 1 -5  11 12 o 280.007 3.0612 273.541 37.700  37.700  788.354  24.244  781.386  24.244  0.21   0.16   -0.20 -0.77  1.244202       6.122380 
1 1 1 -5  11 13 o 643.774 5.8659 627.570 321.500 321.500 4200.39  106.807 4124.51  106.807 0.39   -0.31  -0.07 0.29   5.893494       11.73175 
1 1 1 -5  11 14 o 399.389 3.2996 390.161 11.600  11.600  1611.12  37.273  1584.15  37.273  0.87   0.18   -1.18 -0.51  3.375671       6.599164 
1 1 1 -5  11 15 o 195.150 1.8764 187.557 67.300  67.300  375.827  10.356  386.279  10.356  0.11   0.26   0.09  -0.09  -2.677826      3.752714 
1 1 1 -5  11 16 o 449.814 3.6874 438.481 108.100 108.100 2034.14  46.913  2021.11  46.913  -0.03  0.10   0.09  0.07   1.448242       7.374709 
1 1 1 -5  11 17 o 336.875 2.8750 328.629 161.500 161.500 1136.83  27.394  1136.02  27.394  -0.02  0.01   -0.38 0.29   0.1204224      5.749968 
1 1 1 -5  11 18 o 72.622  1.6259 63.478  357.400 357.400 43.047   3.2930  63.473   3.2930  7.95   -0.36  -3.22 0.29   -14.06316      3.251772 
1 1 1 -5  11 19 o 121.107 1.5070 113.173 359.000 359.000 137.445  5.1542  156.344  5.1542  1.53   -0.03  -0.37 0.01   -7.802467      3.014060 
1 1 1 -5  11 20 o 247.472 2.3188 240.107 207.400 207.400 629.481  16.226  597.028  16.226  -1.89  -0.98  -0.79 -1.12  6.556778       4.637559 
1 1 1 -5  11 21 o 224.640 2.2009 218.956 8.7000  8.7000  499.576  13.983  510.839  13.983  0.04   0.01   -0.00 -0.00  -2.506882      4.401726 
1 1 1 -5  11 22 o 341.198 3.7056 332.527 160.300 160.300 1128.20  35.745  1208.80  35.745  -1.37  0.49   -0.26 0.21   -11.81219      7.411274 
1 1 1 -5  11 23 f 233.813 2.2950 228.009 250.900 250.900 539.282  15.176  555.699  15.176  -0.17  -0.50  0.25  -0.19  -3.510742      4.590060 
1 1 1 -5  11 24 o 110.628 1.7745 107.045 6.9000  6.9000  144.986  5.4883  101.891  5.4883  9.17   1.11   -2.51 -0.62  19.47735       3.549033 
1 1 1 -5  11 25 o 54.153  2.7529 43.334  217.100 217.100 26.439   4.1997  32.500   4.1997  -0.48  -0.36  -0.05 -0.17  -5.596130      5.505821 
1 1 1 -5  11 26 o 174.521 2.1374 170.484 162.600 162.600 295.842  10.547  314.263  10.547  -1.12  0.35   -0.52 0.36   -5.277725      4.274800 
1 1 1 -5  11 27 o 166.702 2.1727 162.078 123.700 123.700 253.654  10.213  304.050  10.213  -1.73  2.60   0.21  0.51   -15.11575      4.345442 
1 1 1 -5  11 28 o 55.836  3.8994 51.279  216.000 216.000 39.659   6.0132  23.957   6.0132  -1.13  -0.82  -0.07 -0.22  14.06001       7.798839 
1 1 1 -5  11 29 o 61.543  4.0824 48.160  68.700  68.700  33.407   7.0632  43.047   7.0632  0.21   0.53   0.10  -0.09  -7.832127      8.164783 
1 1 1 -5  11 30 o 228.367 2.6399 222.185 337.600 337.600 498.383  17.038  547.825  17.038  2.62   -1.08  -0.84 0.83   -10.82515      5.279881 
1 1 1 -5  11 31 o 227.947 2.7568 221.862 334.100 334.100 454.667  17.658  591.969  17.658  5.58   -2.71  -0.47 0.60   -30.11713      5.513601 
1 1 1 -5  11 32 o 125.508 3.1422 120.303 128.100 128.100 172.904  11.120  144.127  11.120  -1.29  1.64   0.16  0.65   11.46442       6.284421 
1 1 1 -5  11 33 o 57.659  8.4425 44.909  0.0000  0.0000  33.836   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  11 34 o 183.502 2.9061 178.810 344.000 344.000 345.379  15.081  331.348  15.081  0.33   -0.10  -0.13 0.08   3.823090       5.812176 
1 1 1 -5  11 35 o 99.865  6.4754 96.362  0.0000  0.0000  101.127  12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  11 36 o 130.661 2.9093 127.353 137.500 137.500 162.023  10.738  181.924  10.738  -1.23  1.12   -0.08 0.89   -7.615517      5.818534 
1 1 1 -5  11 37 o 87.609  6.3190 85.041  0.0000  0.0000  78.077   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  11 38 o 26.816  11.229 19.692  0.0000  0.0000  2.2908   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  11 39 o 68.993  9.5112 65.009  0.0000  0.0000  49.967   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  11 40 o 88.522  9.0841 84.425  0.0000  0.0000  82.372   16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  11 41 o 27.768  12.683 18.880  0.0000  0.0000  -6.9677  15.844  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  11 42 o 40.533  15.042 34.221  0.0000  0.0000  17.515   16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  11 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  12 1  o 261.263 2.9237 253.067 297.400 297.400 639.646  21.571  728.222  21.571  1.82   -3.51  0.50  0.71   -16.95148      5.847472 
1 1 1 -5  12 2  o 286.301 3.1318 277.396 274.800 274.800 784.011  25.341  857.936  25.341  0.21   -2.50  0.64  0.11   -12.91028      6.263614 
1 1 1 -5  12 3  o 211.908 2.4206 205.134 53.900  53.900  445.552  14.508  453.140  14.508  0.36   0.50   0.48  -1.51  -1.790436      4.841280 
1 1 1 -5  12 4  o 249.694 2.6625 241.400 50.800  50.800  618.504  18.803  629.433  18.803  0.28   0.34   0.12  -0.58  -2.188446      5.325043 
1 1 1 -5  12 5  o 181.446 2.0710 164.496 86.900  86.900  299.707  10.595  360.460  10.595  0.36   6.62   1.84  -0.20  -16.74124      4.142038 
1 1 1 -5  12 6  o 475.169 4.7896 462.841 93.800  93.800  2173.12  64.332  2356.04  64.332  -0.18  2.66   0.58  0.08   -19.24854      9.579257 
1 1 1 -5  12 7  o 344.421 3.8333 336.103 1.6000  1.6000  1236.77  37.320  1140.80  37.320  2.44   0.07   -0.68 -0.04  13.93253       7.666654 
1 1 1 -5  12 8  o 238.923 2.4860 231.377 350.700 350.700 577.414  16.799  565.196  16.799  0.33   -0.05  -0.22 0.07   2.556763       4.971938 
1 1 1 -5  12 9  o 161.377 1.9144 155.343 34.600  34.600  270.261  8.7335  251.029  8.7335  1.57   1.09   -0.41 -1.08  5.958969       3.828732 
1 1 1 -5  12 10 o 79.466  1.5340 71.579  98.200  98.200  77.504   3.3884  50.301   3.3884  -0.89  6.18   1.26  0.37   17.11586       3.068086 
1 1 1 -5  12 11 o 230.373 2.5569 224.493 197.100 197.100 545.677  16.656  516.995  16.656  -0.49  -0.15  -0.08 -0.05  6.225174       5.113703 
1 1 1 -5  12 12 o 306.655 4.4018 298.902 111.200 111.200 946.846  38.179  939.544  38.179  -0.05  0.14   0.31  0.29   1.190552       8.803695 
1 1 1 -5  12 13 o 248.468 2.6832 242.361 204.800 204.800 636.257  18.851  600.178  18.851  -0.87  -0.40  -0.17 -0.20  7.260361       5.366455 
1 1 1 -5  12 14 o 160.596 2.0492 156.598 336.300 336.300 264.391  9.3062  251.888  9.3062  0.34   -0.15  -0.07 0.08   3.892899       4.098427 
1 1 1 -5  12 15 o 336.500 3.2548 328.015 302.700 302.700 1111.97  30.973  1157.64  30.973  0.38   -0.59  0.08  0.17   -6.786285      6.509504 
1 1 1 -5  12 16 o 74.535  1.3138 69.897  278.300 278.300 57.842   2.7680  53.356   2.7680  0.18   -1.25  1.54  0.46   3.009361       2.627572 
1 1 1 -5  12 17 o 96.991  1.4767 91.267  322.100 322.100 72.541   3.9611  118.499  3.9611  6.02   -4.69  -0.25 0.97   -23.69193      2.953313 
1 1 1 -5  12 18 f 105.052 1.4648 101.675 62.300  62.300  102.082  4.3429  119.072  4.3429  1.53   2.91   0.90  -1.31  -8.086327      2.929698 
1 1 1 -5  12 19 o 194.570 2.2831 189.514 187.000 187.000 399.212  12.551  359.410  12.551  -1.39  -0.17  -0.25 -0.06  10.22816       4.566163 
1 1 1 -5  12 20 f 156.728 2.0397 151.579 280.300 280.300 226.451  9.0199  266.157  9.0199  0.14   -0.77  0.05  0.02   -12.66730      4.079450 
1 1 1 -5  12 21 o 141.057 1.6802 136.090 159.100 159.100 180.922  6.6814  218.195  6.6814  -3.30  1.26   -0.59 0.53   -13.21185      3.360354 
1 1 1 -5  12 22 o 30.313  3.5148 17.321  230.300 230.300 6.1087   2.8157  13.315   2.8157  -1.74  -2.09  0.19  -1.00  -12.27719      7.029588 
1 1 1 -5  12 23 o 107.758 1.7979 99.734  355.300 355.300 132.816  5.4405  100.745  5.4405  5.76   -0.47  -1.72 0.28   14.88088       3.595738 
1 1 1 -5  12 24 o 129.435 1.8121 124.686 234.800 234.800 165.507  6.6336  169.898  6.6336  -0.12  -0.17  0.06  -0.16  -1.696075      3.624207 
1 1 1 -5  12 25 o 135.896 1.9550 131.504 141.400 141.400 168.991  7.4927  201.491  7.4927  -0.46  0.37   -0.01 0.03   -11.95772      3.910003 
1 1 1 -5  12 26 o 95.483  2.6705 89.429  209.500 209.500 95.687   7.2063  87.144   7.2063  -1.03  -0.58  -0.56 -0.93  4.473358       5.341090 
1 1 1 -5  12 27 o 83.117  2.3777 77.490  13.100  13.100  58.557   5.5360  80.749   5.5360  2.62   0.61   -0.51 -0.25  -13.34963      4.755490 
1 1 1 -5  12 28 o 45.698  4.6631 35.434  11.000  11.000  16.274   5.7269  27.060   5.7269  1.29   0.25   -0.33 -0.14  -12.37049      9.326243 
1 1 1 -5  12 29 o 196.491 2.4222 191.606 0.6000  0.6000  377.163  13.458  396.778  13.458  0.55   0.01   -0.19 -0.00  -4.991241      4.844341 
1 1 1 -5  12 30 o 46.074  7.5097 32.434  0.0000  0.0000  21.476   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  12 31 o 85.504  3.9076 79.250  275.700 275.700 72.445   9.4494  74.831   9.4494  0.00   -0.02  0.01  0.00   -1.395386      7.815290 
1 1 1 -5  12 32 o 86.627  3.8582 82.693  26.300  26.300  78.172   9.4494  73.161   9.4494  0.30   0.15   -0.20 -0.27  2.892303       7.716419 
1 1 1 -5  12 33 o 52.098  8.4276 40.903  0.0000  0.0000  27.728   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  12 34 o 141.408 2.9114 138.042 326.000 326.000 201.205  11.645  201.157  11.645  0.00   -0.00  -0.23 0.57   0.1686096E-01  5.822875 
1 1 1 -5  12 35 o 24.531  10.688 8.8877  0.0000  0.0000  -1.0022  9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  12 36 o 63.433  8.2759 58.846  0.0000  0.0000  41.472   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  12 37 o 27.733  12.407 17.528  0.0000  0.0000  -4.0565  14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  12 38 o 64.958  14.736 61.702  0.0000  0.0000  49.108   18.708  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  12 39 o 57.322  17.388 53.674  0.0000  0.0000  40.565   21.667  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  12 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  12 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  12 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  13 1  f 193.126 2.1855 187.811 166.700 166.700 358.456  11.931  388.331  11.931  -2.21  0.52   -0.95 0.47   -7.734665      4.371025 
1 1 1 -5  13 2  o 129.873 1.5856 117.236 262.200 262.200 174.097  5.8223  163.455  5.8223  -0.14  -1.02  0.61  -0.17  4.097267       3.171211 
1 1 1 -5  13 3  o 121.178 1.6040 109.960 342.200 342.200 156.869  5.4883  137.255  5.4883  1.64   -0.53  -0.37 0.27   8.093300       3.207918 
1 1 1 -5  13 4  o 421.137 4.3157 410.144 121.500 121.500 1743.41  51.399  1814.14  51.399  -0.75  1.23   0.35  0.68   -8.397156      8.631370 
1 1 1 -5  13 5  o 187.157 2.1457 181.404 117.600 117.600 347.622  11.358  353.444  11.358  -0.06  0.11   0.04  0.06   -1.555450      4.291447 
1 1 1 -5  13 6  o 289.986 2.9385 282.469 295.800 295.800 852.638  24.101  831.544  24.101  0.24   -0.50  0.24  0.30   3.637054       5.877085 
1 1 1 -5  13 7  o 99.757  1.5561 84.674  103.600 103.600 99.696   4.3906  99.409   4.3906  -0.00  0.02   0.19  0.10   0.1435165      3.112213 
1 1 1 -5  13 8  f 289.926 3.1374 283.463 322.100 322.100 824.290  25.723  859.797  25.723  1.24   -0.97  -0.28 1.11   -6.123444      6.274749 
1 1 1 -5  13 9  o 259.802 3.2232 253.016 100.900 100.900 703.167  23.671  649.763  23.671  -0.37  1.94   0.61  0.24   10.27768       6.446386 
1 1 1 -5  13 10 o 192.044 2.1623 188.445 310.100 310.100 356.594  11.740  381.888  11.740  1.94   -2.30  0.43  2.52   -6.585403      4.324635 
1 1 1 -5  13 11 o 213.802 2.3837 208.391 149.500 149.500 466.980  14.413  448.415  14.413  -0.07  0.04   -0.00 0.00   4.341553       4.767429 
1 1 1 -5  13 12 o 221.407 2.5158 215.860 185.900 185.900 475.857  15.749  506.162  15.749  -1.06  -0.11  -0.33 -0.07  -6.843674      5.031530 
1 1 1 -5  13 13 o 228.077 2.5024 222.489 261.800 261.800 544.580  16.131  497.762  16.131  -0.43  -3.01  1.16  -0.34  10.26349       5.004805 
1 1 1 -5  13 14 o 239.511 2.6689 231.867 155.100 155.100 531.169  18.040  619.649  18.040  -5.92  2.75   -1.18 1.40   -18.47105      5.337739 
1 1 1 -5  13 15 o 285.674 3.0714 278.259 50.700  50.700  813.743  24.817  822.000  24.817  0.18   0.22   0.13  -0.65  -1.445068      6.142709 
1 1 1 -5  13 16 o 279.632 2.8673 272.551 343.300 343.300 809.257  22.669  758.192  22.669  0.22   -0.07  -0.01 0.01   9.130676       5.734588 
1 1 1 -5  13 17 o 143.714 1.8458 136.107 325.100 325.100 194.476  7.4927  219.340  7.4927  1.04   -0.73  -0.09 0.24   -8.650635      3.691598 
1 1 1 -5  13 18 o 268.505 2.5267 261.398 160.700 160.700 738.196  19.185  706.364  19.185  -1.18  0.41   -0.51 0.40   5.927643       5.053310 
1 1 1 -5  13 19 o 62.049  1.7837 57.185  211.800 211.800 26.964   3.0066  52.162   3.0066  -4.14  -2.56  -0.29 -0.59  -20.30511      3.567380 
1 1 1 -5  13 20 o 81.798  2.3725 73.520  27.000  27.000  65.668   5.4883  68.389   5.4883  0.08   0.04   -0.02 -0.03  -1.662788      4.745084 
1 1 1 -5  13 21 o 77.170  1.7285 70.189  12.500  12.500  62.184   3.7702  57.078   3.7702  0.98   0.22   -0.94 -0.44  3.308609       3.457025 
1 1 1 -5  13 22 o 263.029 2.5098 256.328 337.000 337.000 721.922  18.660  664.892  18.660  1.25   -0.53  -0.16 0.16   10.84106       5.019642 
1 1 1 -5  13 23 o 73.176  2.2340 63.257  294.600 294.600 45.576   4.5815  62.328   4.5815  0.47   -1.03  0.09  0.10   -11.44577      4.467994 
1 1 1 -5  13 24 o 48.298  3.0849 38.703  117.200 117.200 16.560   4.0565  31.402   4.0565  -0.13  0.25   0.00  0.00   -15.36516      6.169733 
1 1 1 -5  13 25 o 177.583 2.0763 172.912 350.600 350.600 291.021  10.404  341.561  10.404  3.59   -0.60  -0.78 0.27   -14.22993      4.152639 
1 1 1 -5  13 26 o 276.142 2.7255 269.070 26.100  26.100  705.028  21.237  826.438  21.237  2.13   1.04   -0.13 -0.16  -21.98328      5.451088 
1 1 1 -5  13 27 o 80.754  2.4611 74.348  53.000  53.000  56.935   5.5837  74.354   5.5837  0.56   0.74   0.03  -0.12  -10.78542      4.922122 
1 1 1 -5  13 28 o 163.921 2.5429 159.793 201.600 201.600 275.463  11.788  263.437  11.788  -0.18  -0.07  -0.04 -0.03  3.668365       5.085886 
1 1 1 -5  13 29 o 108.253 2.4701 105.419 159.900 159.900 94.732   7.4450  142.743  7.4450  -2.48  0.91   -0.18 0.15   -22.17504      4.940285 
1 1 1 -5  13 30 o 232.928 2.6731 227.008 56.600  56.600  549.209  17.610  540.046  17.610  0.12   0.19   0.09  -0.21  1.966934       5.346116 
1 1 1 -5  13 31 o 55.552  6.2284 51.503  0.0000  0.0000  31.212   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  13 32 o 61.471  5.7840 56.395  0.0000  0.0000  38.227   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  13 33 o 123.159 2.7842 120.006 213.100 213.100 160.973  9.6880  144.461  9.6880  -0.14  -0.09  -0.00 -0.01  6.703781       5.568483 
1 1 1 -5  13 34 o 105.386 3.2045 102.611 309.400 309.400 117.019  9.5448  107.188  9.5448  0.25   -0.30  0.02  0.13   4.664360       6.408983 
1 1 1 -5  13 35 o 20.295  9.3610 4.9366  0.0000  0.0000  -6.2996  8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  13 36 o 89.512  6.8511 86.397  0.0000  0.0000  82.133   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  13 37 o 92.275  9.3871 89.662  0.0000  0.0000  89.769   17.324  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  13 38 o 48.385  16.472 45.481  0.0000  0.0000  27.728   19.090  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  13 39 o 56.740  15.325 52.858  0.0000  0.0000  38.895   17.801  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  13 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  13 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  14 1  o 91.807  1.7546 81.795  349.500 349.500 94.255   4.5338  74.975   4.5338  3.08   -0.57  -0.88 0.34   10.50061       3.509162 
1 1 1 -5  14 2  o 55.302  1.6278 42.272  6.3000  6.3000  34.791   2.5294  26.678   2.5294  1.01   0.11   -0.19 -0.04  7.335312       3.255576 
1 1 1 -5  14 3  o 142.465 1.7727 138.001 54.400  54.400  181.447  7.1109  225.973  7.1109  3.43   4.79   0.49  -1.43  -15.62717      3.545363 
1 1 1 -5  14 4  o 153.285 1.7869 147.777 3.7000  3.7000  218.099  7.7313  252.794  7.7313  3.85   0.25   -1.24 -0.16  -11.31729      3.573762 
1 1 1 -5  14 5  o 57.092  1.8324 49.063  6.3000  6.3000  32.357   2.9589  32.882   2.9589  0.17   0.02   -1.53 -0.34  -0.4597549     3.664805 
1 1 1 -5  14 6  o 92.987  1.9398 84.281  160.100 160.100 100.030  5.0588  74.020   5.0588  -3.40  1.23   -0.58 0.48   13.98566       3.879673 
1 1 1 -5  14 7  o 262.743 2.8770 256.495 272.200 272.200 691.331  21.380  691.856  21.380  0.00   -0.03  1.04  0.08   -0.9985352E-01 5.753995 
1 1 1 -5  14 8  o 154.648 1.9913 149.811 67.100  67.100  260.478  8.6858  219.149  8.6858  1.34   3.18   0.53  -0.55  13.36230       3.982597 
1 1 1 -5  14 9  o 117.008 1.7762 110.733 215.000 215.000 128.712  5.8701  145.558  5.8701  -1.74  -1.22  -0.32 -0.88  -7.198898      3.552448 
1 1 1 -5  14 10 o 86.375  1.5958 80.534  217.000 217.000 63.855   3.8657  86.285   3.8657  -2.27  -1.72  -0.14 -0.50  -12.98434      3.191581 
1 1 1 -5  14 11 o 145.163 3.0576 141.291 108.100 108.100 189.990  12.504  233.514  12.504  -1.13  3.47   0.85  0.62   -14.99158      6.115139 
1 1 1 -5  14 12 o 72.199  1.9015 65.513  115.800 115.800 46.626   3.8657  58.032   3.8657  -0.35  0.72   0.08  0.10   -7.899078      3.803022 
1 1 1 -5  14 13 o 306.392 3.3235 298.791 87.400  87.400  897.738  28.778  986.313  28.778  0.12   2.77   0.71  -0.06  -14.45462      6.646979 
1 1 1 -5  14 14 o 152.689 2.0354 145.579 82.100  82.100  221.297  8.7812  245.827  8.7812  0.17   1.24   0.29  -0.08  -8.032715      4.070830 
1 1 1 -5  14 15 o 391.312 4.0318 381.468 286.800 286.800 1521.20  44.622  1554.99  44.622  0.11   -0.37  0.16  0.11   -4.317352      8.063629 
1 1 1 -5  14 16 o 120.325 2.0336 115.705 240.700 240.700 165.459  6.8723  125.801  6.8723  -1.39  -2.48  0.19  -0.32  16.47990       4.067132 
1 1 1 -5  14 17 o 199.848 2.5059 194.084 102.000 102.000 434.814  14.126  366.903  14.126  -1.04  4.90   1.16  0.52   16.99075       5.011778 
1 1 1 -5  14 18 f 184.308 2.4326 179.583 43.900  43.900  312.068  12.647  369.718  12.647  1.19   1.15   -0.01 -0.16  -15.63976      4.865159 
1 1 1 -5  14 19 o 75.809  2.4725 66.565  261.800 261.800 54.978   5.2974  60.228   5.2974  -0.04  -0.29  0.10  -0.03  -3.462402      4.944961 
1 1 1 -5  14 20 o 68.033  1.7463 60.524  239.500 239.500 40.709   3.3407  52.306   3.3407  -0.67  -1.14  0.13  -0.24  -8.523071      3.492694 
1 1 1 -5  14 21 o 290.090 3.0190 282.858 321.500 321.500 856.027  24.769  831.735  24.769  0.41   -0.33  -0.06 0.27   4.186859       6.037965 
1 1 1 -5  14 22 o 120.005 1.8166 114.907 238.100 238.100 134.964  6.1564  153.671  6.1564  -1.22  -1.95  0.45  -0.91  -7.794601      3.633289 
1 1 1 -5  14 23 o 57.867  2.4571 49.993  288.100 288.100 36.700   4.0088  30.543   4.0088  0.18   -0.55  0.16  0.11   5.319427       4.914127 
1 1 1 -5  14 24 o 168.161 2.3140 163.898 320.000 320.000 259.858  10.977  307.820  10.977  0.47   -0.39  -0.00 0.03   -14.26091      4.628028 
1 1 1 -5  14 25 o 62.869  2.7423 37.517  36.300  36.300  36.986   4.8679  42.379   4.8679  0.44   0.32   -0.09 -0.28  -4.288952      5.484607 
1 1 1 -5  14 26 f 72.049  2.8342 68.366  44.000  44.000  44.574   5.7269  60.180   5.7269  1.18   1.14   -0.01 -0.42  -10.83001      5.668402 
1 1 1 -5  14 27 o 80.960  2.7958 75.045  197.800 197.800 69.391   6.3950  62.280   6.3950  -0.26  -0.08  -0.06 -0.04  4.391632       5.591635 
1 1 1 -5  14 28 o 71.397  3.0487 66.764  127.100 127.100 50.731   6.1564  51.733   6.1564  -0.00  0.01   0.00  0.00   -0.7018509     6.097412 
1 1 1 -5  14 29 o 125.919 2.4658 121.798 210.600 210.600 156.487  8.7812  161.785  8.7812  -0.18  -0.11  -0.08 -0.14  -2.103477      4.931673 
1 1 1 -5  14 30 o 72.805  3.6306 68.142  222.700 222.700 36.986   7.1586  72.970   7.1586  -2.10  -1.94  -0.03 -0.31  -24.71243      7.261219 
1 1 1 -5  14 31 o 107.523 2.7509 104.302 201.300 201.300 108.572  8.3517  124.273  8.3517  -0.46  -0.18  -0.06 -0.05  -7.301361      5.501888 
1 1 1 -5  14 32 f 52.302  6.6154 44.935  0.0000  0.0000  27.871   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  14 33 f 57.645  7.0371 53.689  0.0000  0.0000  34.027   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  14 34 o 71.933  6.1701 68.488  0.0000  0.0000  52.735   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  14 35 o 39.716  10.394 35.794  0.0000  0.0000  17.419   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  14 36 f 139.035 5.5779 135.516 0.0000  0.0000  197.291  15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  14 37 o 79.285  8.4571 75.457  0.0000  0.0000  65.907   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  14 38 o 135.657 11.082 132.223 0.0000  0.0000  201.873  30.066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  14 39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  15 1  o 207.104 3.0806 201.800 252.200 252.200 442.354  18.040  417.681  18.040  -0.16  -0.49  0.11  -0.08  5.956757       6.161129 
1 1 1 -5  15 2  o 297.931 3.8535 290.713 179.900 179.900 927.279  32.452  855.263  32.452  -3.06  0.01   -1.49 0.01   12.08597       7.706986 
1 1 1 -5  15 3  o 61.542  2.0682 56.098  171.900 171.900 42.761   3.5793  33.359   3.5793  -1.84  0.26   -0.71 0.21   7.638435       4.136425 
1 1 1 -5  15 4  o 215.687 3.0283 210.331 133.000 133.000 478.959  18.469  453.808  18.469  -0.43  0.46   0.01  0.20   5.830338       6.056593 
1 1 1 -5  15 5  o 146.395 1.8567 136.656 76.800  76.800  223.015  7.6836  206.168  7.6836  0.18   0.75   0.19  -0.09  5.753799       3.713404 
1 1 1 -5  15 6  o 215.564 2.4822 210.131 210.400 210.400 451.040  15.129  480.056  15.129  -1.53  -0.90  -0.49 -0.88  -6.730331      4.964383 
1 1 1 -5  15 7  o 142.927 2.2033 138.982 24.100  24.100  236.998  8.8290  174.479  8.8290  6.26   2.80   -0.87 -0.97  21.87083       4.406544 
1 1 1 -5  15 8  o 255.845 2.7502 249.472 231.300 231.300 650.002  19.901  661.838  19.901  -0.17  -0.22  0.05  -0.23  -2.313034      5.500403 
1 1 1 -5  15 9  o 176.189 2.3570 170.402 182.800 182.800 299.755  11.740  322.233  11.740  -1.01  -0.05  -0.35 -0.03  -6.378967      4.714033 
1 1 1 -5  15 10 o 131.625 1.9101 127.342 212.900 212.900 174.766  7.1109  172.093  7.1109  -0.15  -0.10  -0.15 -0.33  1.015198       3.820143 
1 1 1 -5  15 11 o 169.983 2.1858 166.087 243.800 243.800 303.811  10.499  275.225  10.499  -0.87  -1.78  0.44  -0.58  8.408676       4.371571 
1 1 1 -5  15 12 o 152.676 2.2771 148.298 94.500  94.500  228.169  9.8312  238.811  9.8312  -0.07  0.91   0.91  0.14   -3.485306      4.554111 
1 1 1 -5  15 13 o 115.566 1.9469 111.160 38.600  38.600  112.629  6.2996  156.583  6.2996  5.25   4.19   -0.34 -1.47  -19.01682      3.893879 
1 1 1 -5  15 14 o 205.593 2.4474 200.082 329.600 329.600 441.877  14.222  405.368  14.222  1.53   -0.90  -0.28 0.50   8.878906       4.894790 
1 1 1 -5  15 15 o 178.166 2.2837 173.735 153.100 153.100 330.346  11.502  305.720  11.502  -1.54  0.78   -0.50 0.69   6.910873       4.567304 
1 1 1 -5  15 16 o 252.338 2.8763 246.158 76.100  76.100  658.497  20.521  618.409  20.521  0.32   1.31   0.42  -0.22  7.943344       5.752668 
1 1 1 -5  15 17 o 48.082  3.8270 43.800  86.700  86.700  36.509   4.5815  13.315   4.5815  0.24   4.15   0.65  -0.08  24.55281       7.653922 
1 1 1 -5  15 18 o 263.634 3.0882 257.024 290.900 290.900 660.215  23.003  734.998  23.003  0.88   -2.32  0.41  0.36   -14.18323      6.176465 
1 1 1 -5  15 19 o 65.851  2.7680 48.742  14.800  14.800  44.574   5.1542  42.379   5.1542  0.42   0.11   -0.93 -0.53  1.666870       5.535922 
1 1 1 -5  15 20 o 136.976 2.1951 131.616 226.300 226.300 198.294  8.4949  177.820  8.4949  -0.21  -0.22  0.00  -0.03  7.473450       4.390199 
1 1 1 -5  15 21 o 92.953  2.5962 88.401  323.300 323.300 98.980   6.7768  75.070   6.7768  2.21   -1.65  -0.22 0.75   12.86123       5.192402 
1 1 1 -5  15 22 o 103.083 2.6032 99.054  78.300  78.300  103.848  7.5881  109.240  7.5881  0.07   0.33   0.26  -0.11  -2.615761      5.206403 
1 1 1 -5  15 23 o 106.228 1.9693 102.201 42.400  42.400  90.867   5.8223  137.589  5.8223  3.08   2.81   -0.05 -0.51  -21.99130      3.938544 
1 1 1 -5  15 24 o 200.098 2.2561 194.956 38.600  38.600  372.105  12.742  431.617  12.742  1.47   1.17   -0.05 -0.24  -14.87071      4.512232 
1 1 1 -5  15 25 f 148.049 2.2455 143.472 0.9000  0.9000  215.426  9.4016  224.112  9.4016  0.58   0.01   -0.60 -0.02  -2.933426      4.491051 
1 1 1 -5  15 26 o 79.884  2.5672 73.725  183.900 183.900 71.204   5.7746  57.269   5.7746  -0.31  -0.02  -0.02 -0.00  8.722267       5.134396 
1 1 1 -5  15 27 o 111.563 2.5267 107.587 216.300 216.300 121.028  7.9699  128.951  7.9699  -0.20  -0.14  -0.02 -0.08  -3.550545      5.053383 
1 1 1 -5  15 28 o 111.253 2.9770 108.385 209.600 209.600 90.771   9.0676  163.598  9.0676  -2.40  -1.37  -0.07 -0.12  -32.73032      5.954059 
1 1 1 -5  15 29 o 106.212 2.7430 103.579 197.200 197.200 102.320  8.2085  125.228  8.2085  -1.58  -0.49  -0.35 -0.24  -10.78390      5.486022 
1 1 1 -5  15 30 o 151.310 2.5667 147.430 221.700 221.700 220.199  10.977  240.529  10.977  -0.64  -0.57  -0.03 -0.23  -6.718155      5.133389 
1 1 1 -5  15 31 o 46.414  7.2490 39.585  0.0000  0.0000  22.096   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  15 32 o 84.931  4.5234 82.781  0.0000  0.0000  72.875   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  15 33 f 31.563  10.218 25.419  0.0000  0.0000  10.452   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  15 34 o 85.573  7.6683 83.063  0.0000  0.0000  76.024   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  15 35 o 61.637  9.6397 57.009  0.0000  0.0000  40.375   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  15 36 o 123.679 9.2609 120.549 0.0000  0.0000  163.025  22.908  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  15 37 o 115.432 9.2610 111.639 0.0000  0.0000  142.266  21.380  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  15 38 o 39.028  14.218 29.619  0.0000  0.0000  16.751   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  16 1  o 139.867 2.7152 132.777 68.300  68.300  201.777  10.738  190.419  10.738  0.12   0.30   0.07  -0.07  4.060410       5.430346 
1 1 1 -5  16 2  o 124.388 2.3755 119.654 273.100 273.100 148.374  8.3517  161.737  8.3517  0.07   -1.26  0.76  0.08   -5.371399      4.751015 
1 1 1 -5  16 3  f 45.810  3.1366 27.280  79.600  79.600  25.246   4.0088  17.228   4.0088  0.06   0.31   0.02  -0.01  8.750923       6.273224 
1 1 1 -5  16 4  o 124.177 2.3945 119.864 261.500 261.500 134.152  8.3517  176.197  8.3517  -0.48  -3.22  0.50  -0.15  -16.92946      4.789057 
1 1 1 -5  16 5  f 110.447 2.2921 100.795 259.300 259.300 118.976  7.1586  125.419  7.1586  -0.05  -0.28  0.12  -0.05  -2.916656      4.584293 
1 1 1 -5  16 6  o 126.095 2.3283 119.425 0.1000  0.1000  159.542  8.3040  158.969  8.3040  0.02   0.00   -0.13 -0.00  0.2270813      4.656642 
1 1 1 -5  16 7  o 157.478 2.4006 153.523 245.300 245.300 242.200  10.690  254.703  10.690  -0.13  -0.29  0.06  -0.07  -3.970001      4.801250 
1 1 1 -5  16 8  o 244.124 3.3400 237.834 115.200 115.200 549.686  23.003  648.141  23.003  -1.10  2.33   0.20  0.25   -20.16489      6.679905 
1 1 1 -5  16 9  o 59.610  2.8577 55.701  76.600  76.600  23.814   4.5815  49.776   4.5815  0.97   4.08   0.55  -0.28  -21.77658      5.715328 
1 1 1 -5  16 10 o 108.621 2.1139 101.305 256.500 256.500 122.985  6.4905  113.392  6.4905  -0.22  -0.90  0.51  -0.26  4.415596       4.227820 
1 1 1 -5  16 11 o 176.136 2.3498 171.921 251.700 251.700 328.676  11.692  293.312  11.692  -1.27  -3.82  1.78  -1.33  10.03870       4.699691 
1 1 1 -5  16 12 o 170.700 2.4064 166.420 152.700 152.700 312.688  11.597  271.789  11.597  -0.93  0.48   -0.06 0.09   11.97992       4.812787 
1 1 1 -5  16 13 o 276.366 3.1810 269.373 316.700 316.700 759.720  24.864  772.557  24.864  0.04   -0.04  -0.00 0.01   -2.322571      6.361910 
1 1 1 -5  16 14 o 45.267  2.9325 39.881  269.400 269.400 17.562   3.7225  23.767   3.7225  -0.02  -1.62  0.94  -0.02  -6.852798      5.865030 
1 1 1 -5  16 15 o 305.360 3.4538 297.851 255.800 255.800 921.791  29.828  950.282  29.828  -0.38  -1.49  1.94  -1.05  -4.665192      6.907627 
1 1 1 -5  16 16 o 99.164  2.0591 94.300  261.800 261.800 96.641   5.7746  100.316  5.7746  -0.04  -0.25  0.26  -0.08  -1.852867      4.118227 
1 1 1 -5  16 17 f 105.065 2.1766 101.530 248.200 248.200 99.552   6.4428  122.174  6.4428  -1.10  -2.74  0.82  -0.78  -10.76536      4.353209 
1 1 1 -5  16 18 o 256.305 2.9560 249.739 80.300  80.300  651.863  21.428  666.180  21.428  0.08   0.45   0.48  -0.17  -2.792984      5.911947 
1 1 1 -5  16 19 o 193.070 2.6069 187.949 93.400  93.400  354.685  14.222  393.294  14.222  -0.11  1.90   0.62  0.07   -9.998627      5.213865 
1 1 1 -5  16 20 o 74.455  2.9563 69.303  81.400  81.400  50.444   6.2041  61.087   6.2041  0.19   1.29   0.60  -0.19  -7.146942      5.912556 
1 1 1 -5  16 21 o 191.141 2.6323 186.340 259.600 259.600 381.745  14.222  351.583  14.222  -0.40  -2.18  1.27  -0.48  7.889877       5.264556 
1 1 1 -5  16 22 o 181.927 2.5208 177.324 264.900 264.900 303.477  12.933  361.892  12.933  -0.03  -0.35  0.01  -0.00  -16.05434      5.041551 
1 1 1 -5  16 23 f 164.837 2.5174 160.648 28.700  28.700  246.018  11.692  300.662  11.692  1.49   0.82   -0.09 -0.15  -16.57523      5.034801 
1 1 1 -5  16 24 o 168.518 2.3143 164.152 263.200 263.200 273.793  11.024  296.223  11.024  -0.10  -0.82  0.23  -0.06  -6.655151      4.628519 
1 1 1 -5  16 25 o 65.290  2.8720 56.586  113.800 113.800 45.290   5.2974  40.518   5.2974  -0.18  0.42   0.20  0.22   3.654778       5.743931 
1 1 1 -5  16 26 o 41.982  5.7976 38.688  0.0000  0.0000  17.849   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  16 27 f 33.883  6.9296 27.231  0.0000  0.0000  12.122   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  16 28 o 125.190 2.3876 122.081 208.200 208.200 150.188  8.4472  165.030  8.4472  -0.55  -0.30  -0.08 -0.13  -5.927841      4.775183 
1 1 1 -5  16 29 o 73.727  5.4698 68.118  0.0000  0.0000  55.169   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  16 30 o 57.116  5.8490 54.315  0.0000  0.0000  33.216   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  16 31 o 77.247  5.0661 72.021  0.0000  0.0000  60.610   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  16 32 o 26.982  9.4414 18.760  0.0000  0.0000  7.0632   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  16 33 o 29.279  10.321 17.626  0.0000  0.0000  8.3994   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  16 34 o 49.956  9.2796 46.593  0.0000  0.0000  27.298   8.9244  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  16 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  16 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  17 1  o 60.834  2.6557 55.589  90.600  90.600  50.110   4.3906  26.010   4.3906  -0.03  2.74   0.29  0.01   19.80856       5.311439 
1 1 1 -5  17 2  o 170.246 2.7142 166.318 317.600 317.600 264.630  13.029  317.508  13.029  3.61   -3.29  -0.14 1.55   -15.52998      5.428308 
1 1 1 -5  17 3  o 22.415  7.4123 12.123  0.0000  0.0000  4.8201   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  17 4  o 167.096 3.0210 162.863 47.000  47.000  291.212  14.269  268.973  14.269  0.12   0.13   0.00  -0.01  6.654709       6.042093 
1 1 1 -5  17 5  o 153.026 2.9635 148.308 87.800  87.800  204.784  12.742  266.873  12.742  0.14   3.76   0.59  -0.04  -20.28711      5.926979 
1 1 1 -5  17 6  o 238.450 3.8281 232.219 318.800 318.800 642.366  25.676  504.253  25.676  4.02   -3.52  -0.10 0.78   28.96068       7.656169 
1 1 1 -5  17 7  o 298.299 4.2074 290.505 119.500 119.500 847.102  35.459  944.078  35.459  -1.34  2.36   0.37  0.62   -16.25473      8.414789 
1 1 1 -5  17 8  o 100.885 2.7154 96.494  88.000  88.000  87.383   7.6836  117.783  7.6836  0.07   2.03   0.28  -0.02  -15.06678      5.430726 
1 1 1 -5  17 9  o 196.329 3.2432 191.385 157.800 157.800 367.475  17.992  406.466  17.992  -0.42  0.17   -0.03 0.03   -9.929947      6.486301 
1 1 1 -5  17 10 o 262.281 3.8728 255.588 161.800 161.800 693.956  28.730  688.468  28.730  -0.12  0.04   -0.29 0.22   1.046265       7.745608 
1 1 1 -5  17 11 o 176.023 3.5587 171.710 285.900 285.900 298.085  17.706  324.571  17.706  0.32   -1.14  0.48  0.30   -7.523697      7.117457 
1 1 1 -5  17 12 o 66.251  3.7477 57.748  270.700 270.700 41.854   7.0154  46.436   7.0154  0.00   -0.35  0.25  0.01   -3.457718      7.495384 
1 1 1 -5  17 13 o 223.962 4.0235 218.509 108.000 108.000 513.034  25.485  496.092  25.485  -0.19  0.58   0.56  0.40   3.782364       8.047053 
1 1 1 -5  17 14 o 145.210 3.5548 140.195 20.100  20.100  231.271  14.556  193.283  14.556  1.57   0.58   -0.29 -0.24  13.08046       7.109624 
1 1 1 -5  17 15 o 132.016 3.8479 128.693 317.700 317.700 158.826  14.317  192.614  14.317  0.62   -0.56  -0.01 0.11   -12.79723      7.695727 
1 1 1 -5  17 16 o 62.256  4.2073 56.710  112.500 112.500 33.598   7.3495  44.908   7.3495  -0.26  0.62   0.11  0.11   -9.083916      8.414547 
1 1 1 -5  17 17 o 124.179 2.3671 119.774 271.400 271.400 163.455  8.3040  145.988  8.3040  0.03   -1.28  0.52  0.03   7.033005       4.734199 
1 1 1 -5  17 18 o 160.027 2.5845 156.223 243.100 243.100 285.963  11.645  229.457  11.645  -1.70  -3.35  0.46  -0.62  17.65497       5.168958 
1 1 1 -5  17 19 o 96.150  2.5111 92.658  117.900 117.900 75.356   6.7291  111.961  6.7291  -2.41  4.56   0.68  1.01   -19.03505      5.022110 
1 1 1 -5  17 20 f 102.332 2.4898 98.741  218.500 218.500 105.757  7.2063  104.420  7.2063  -0.04  -0.03  -0.03 -0.12  0.6529160      4.979616 
1 1 1 -5  17 21 o 133.288 2.5671 129.444 329.500 329.500 196.910  9.6403  160.782  9.6403  1.11   -0.65  -0.07 0.13   13.55230       5.134140 
1 1 1 -5  17 22 o 105.342 2.9457 102.488 271.800 271.800 83.851   8.5426  143.363  8.5426  0.13   -4.27  0.43  0.03   -28.24694      5.891412 
1 1 1 -5  17 23 o 57.051  5.1864 54.699  0.0000  0.0000  32.882   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  17 24 o 121.214 4.1537 118.147 0.0000  0.0000  147.992  10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  17 25 o 119.699 3.1781 116.563 118.400 118.400 163.980  10.690  126.326  10.690  -1.16  2.15   0.24  0.36   15.72878       6.356159 
1 1 1 -5  17 26 o 156.794 2.6690 152.813 29.200  29.200  251.124  11.836  244.061  11.836  0.10   0.06   -0.02 -0.03  2.252380       5.337984 
1 1 1 -5  17 27 f 66.740  4.7910 63.631  0.0000  0.0000  45.052   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  17 28 o 96.177  3.0261 93.447  285.800 285.800 112.581  8.1131  76.168   8.1131  0.70   -2.47  0.27  0.16   18.93037       6.052270 
1 1 1 -5  17 29 o 86.507  4.1652 82.121  0.0000  0.0000  75.643   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  17 30 o 67.789  7.1809 64.496  0.0000  0.0000  47.581   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  17 31 o 106.452 5.4470 103.678 0.0000  0.0000  115.635  11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  17 32 o 39.648  14.744 35.951  0.0000  0.0000  16.703   15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  17 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  17 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  18 1  o 307.255 4.0559 299.463 205.600 205.600 993.090  35.220  907.235  35.220  -0.53  -0.25  -0.03 -0.04  13.97141       8.111801 
1 1 1 -5  18 2  o 100.315 2.2669 95.427  145.500 145.500 120.599  6.3473  82.801   6.3473  -0.84  0.58   -0.02 0.04   18.83945       4.533802 
1 1 1 -5  18 3  o 59.411  3.5190 55.240  292.700 292.700 55.980   5.3451  19.567   5.3451  2.27   -5.40  0.58  0.59   30.64548       7.038066 
1 1 1 -5  18 4  o 123.424 2.6096 119.889 141.400 141.400 123.558  8.9721  184.931  8.9721  -3.90  3.11   -0.15 0.67   -24.86282      5.219184 
1 1 1 -5  18 5  o 152.525 2.5340 148.945 324.400 324.400 239.336  10.929  227.119  10.929  0.60   -0.43  -0.18 0.54   4.005035       5.067902 
1 1 1 -5  18 6  o 184.260 3.6474 179.701 152.900 152.900 310.159  18.946  373.727  18.946  -1.97  1.01   -0.23 0.31   -17.24966      7.294742 
1 1 1 -5  18 7  o 87.924  3.5593 84.337  269.900 269.900 71.443   8.8290  84.185   8.8290  -0.00  -1.09  0.52  -0.00  -7.246262      7.118620 
1 1 1 -5  18 8  o 93.166  3.7050 87.719  275.700 275.700 75.261   9.6880  100.173  9.6880  0.09   -0.89  0.10  0.02   -13.36974      7.410029 
1 1 1 -5  18 9  o 153.223 3.0680 149.343 0.0000  0.0000  235.232  9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  18 10 o 123.127 3.8159 119.314 130.400 130.400 185.551  13.076  122.746  13.076  -1.97  2.32   0.06  0.35   25.50420       7.631710 
1 1 1 -5  18 11 o 152.517 3.4868 148.656 24.200  24.200  225.115  15.033  242.820  15.033  0.67   0.30   -0.24 -0.27  -5.804504      6.973516 
1 1 1 -5  18 12 o 114.471 3.9081 111.354 124.600 124.600 136.873  12.647  127.185  12.647  -0.09  0.13   0.01  0.03   4.231636       7.816205 
1 1 1 -5  18 13 o 92.867  3.9339 89.837  104.200 104.200 67.673   10.118  108.525  10.118  -0.56  2.22   0.25  0.13   -21.99482      7.867831 
1 1 1 -5  18 14 o 118.506 4.0917 115.459 145.300 145.300 133.532  13.697  150.092  13.697  -0.34  0.24   -0.03 0.09   -6.987083      8.183316 
1 1 1 -5  18 15 o 135.507 4.0644 132.210 348.100 348.100 196.051  15.558  174.861  15.558  0.80   -0.17  -0.27 0.12   7.818604       8.128707 
1 1 1 -5  18 16 o 185.502 3.9246 180.892 106.400 106.400 305.959  20.474  391.051  20.474  -0.66  2.24   0.22  0.14   -22.93562      7.849150 
1 1 1 -5  18 17 o 68.593  3.1309 55.358  0.0000  0.0000  47.199   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  18 18 o 179.352 4.6699 174.813 0.0000  0.0000  324.142  16.751  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  18 19 o 84.065  4.8822 80.600  0.0000  0.0000  71.300   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  18 20 o 54.082  5.3388 49.620  0.0000  0.0000  29.589   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  18 21 o 102.576 5.1644 99.771  0.0000  0.0000  106.425  10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  18 22 o 44.580  9.7428 34.047  0.0000  0.0000  21.476   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  18 23 o 123.718 5.4005 120.585 0.0000  0.0000  155.294  13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  18 24 o 106.260 5.4120 103.569 0.0000  0.0000  114.586  11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  18 25 o 147.089 5.4022 143.363 0.0000  0.0000  220.104  15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  18 26 f 101.381 6.6139 98.814  0.0000  0.0000  105.566  13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  18 27 o 86.923  6.7257 83.807  0.0000  0.0000  77.886   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  18 28 o 48.333  11.950 42.062  0.0000  0.0000  26.535   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  18 29 o 63.553  13.899 59.492  0.0000  0.0000  47.581   17.181  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  18 30 o 102.739 7.7574 100.131 0.0000  0.0000  110.577  15.940  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  18 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  19 1  o 156.110 2.5294 151.876 175.600 175.600 240.959  11.167  248.070  11.167  -0.43  0.03   -0.60 0.09   -2.277512      5.058733 
1 1 1 -5  19 2  o 209.280 2.8059 204.063 36.400  36.400  445.838  16.608  433.716  16.608  0.31   0.23   -0.10 -0.31  2.896088       5.611832 
1 1 1 -5  19 3  o 177.949 2.7897 173.423 22.800  22.800  364.421  13.935  274.604  13.935  1.24   0.52   -0.04 -0.04  25.23663       5.579406 
1 1 1 -5  19 4  o 65.840  2.4634 61.410  211.700 211.700 40.995   4.5815  46.054   4.5815  -0.72  -0.44  -0.35 -0.71  -3.841690      4.926715 
1 1 1 -5  19 5  o 90.379  2.3150 85.644  165.700 165.700 82.610   5.9178  81.226   5.9178  -0.07  0.02   -0.12 0.06   0.7656708      4.630098 
1 1 1 -5  19 6  f 106.151 2.1624 100.597 239.900 239.900 109.909  6.4905  116.065  6.4905  -0.12  -0.21  0.05  -0.10  -2.899834      4.324738 
1 1 1 -5  19 7  o 39.410  3.1867 31.983  185.200 185.200 17.610   3.5316  13.745   3.5316  -0.56  -0.05  -0.27 -0.05  4.904453       6.373472 
1 1 1 -5  19 8  o 215.591 3.1086 209.964 4.3000  4.3000  450.468  18.946  484.495  18.946  1.46   0.11   -0.68 -0.10  -7.891632      6.217283 
1 1 1 -5  19 9  o 118.716 3.8870 115.055 27.400  27.400  132.625  13.029  152.049  13.029  0.39   0.20   -0.04 -0.06  -8.180733      7.774079 
1 1 1 -5  19 10 o 169.352 4.2517 165.207 21.700  21.700  260.812  20.283  320.610  20.283  1.93   0.77   -0.29 -0.27  -17.65500      8.503377 
1 1 1 -5  19 11 o 167.689 3.7743 163.474 173.900 173.900 276.370  17.897  291.308  17.897  -0.33  0.04   -0.13 0.03   -4.453979      7.548559 
1 1 1 -5  19 12 o 147.754 3.7791 144.012 0.0000  0.0000  219.388  11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  19 13 o 115.465 3.7819 111.881 0.0000  0.0000  134.009  8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  19 14 o 203.006 4.3844 197.867 0.0000  0.0000  415.104  17.801  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  19 15 o 71.774  4.6877 67.997  0.0000  0.0000  51.972   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  19 16 o 103.271 4.2747 100.655 0.0000  0.0000  107.475  8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  19 17 o 123.259 4.0267 120.138 0.0000  0.0000  153.003  9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  19 18 o 35.947  8.6543 17.389  0.0000  0.0000  13.888   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  19 19 o 134.842 4.3533 131.427 0.0000  0.0000  183.547  11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  19 20 o 31.736  8.7980 16.604  0.0000  0.0000  10.786   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  19 21 o 93.805  5.6981 89.762  0.0000  0.0000  89.626   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  19 22 o 65.246  7.0219 54.788  0.0000  0.0000  43.858   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  19 23 o 112.967 5.1963 110.107 0.0000  0.0000  129.809  11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  19 24 o 90.542  6.9049 88.250  0.0000  0.0000  84.663   12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  19 25 o 47.388  12.757 43.812  0.0000  0.0000  25.819   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  19 26 o 174.280 7.0102 169.866 0.0000  0.0000  315.122  24.435  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  19 27 f 38.497  13.567 33.541  0.0000  0.0000  16.226   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  19 28 o 72.727  11.024 68.250  0.0000  0.0000  58.080   16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  20 1  o 114.571 2.7021 111.584 224.800 224.800 121.219  8.7335  143.172  8.7335  -0.80  -0.80  -0.00 -0.25  -9.580582      5.404297 
1 1 1 -5  20 2  o 67.786  2.8397 64.691  270.400 270.400 44.240   5.4405  48.249   5.4405  0.00   -0.44  0.41  0.01   -2.956978      5.679346 
1 1 1 -5  20 3  o 94.872  3.0072 91.878  259.200 259.200 107.713  7.9699  74.975   7.9699  -0.49  -2.55  0.41  -0.16  17.25411       6.014428 
1 1 1 -5  20 4  o 89.052  2.8171 86.727  58.800  58.800  66.575   7.0154  94.160   7.0154  1.08   1.78   0.15  -0.29  -15.48790      5.634166 
1 1 1 -5  20 5  o 55.771  3.5940 52.367  0.0000  0.0000  31.259   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  20 6  o 131.384 3.9864 128.208 67.600  67.600  156.296  14.747  194.285  14.747  0.76   1.86   0.36  -0.36  -14.45703      7.972831 
1 1 1 -5  20 7  o 134.115 3.0187 130.644 130.300 130.300 200.059  11.406  163.264  11.406  -1.02  1.20   0.04  0.25   13.71782       6.037374 
1 1 1 -5  20 8  o 93.610  3.0855 91.249  99.300  99.300  83.756   8.1608  93.014   8.1608  -0.03  0.18   0.02  0.01   -4.945213      6.170906 
1 1 1 -5  20 9  o 53.898  3.4741 50.432  263.100 263.100 23.337   5.2019  36.032   5.2019  -0.17  -1.40  0.31  -0.08  -11.77659      6.948171 
1 1 1 -5  20 10 o 86.425  2.7357 83.391  33.300  33.300  86.524   6.6336  64.618   6.6336  1.63   1.07   -0.14 -0.34  12.67297       5.471427 
1 1 1 -5  20 11 o 99.709  3.4191 97.158  350.100 350.100 102.893  9.6403  98.025   9.6403  0.18   -0.03  -0.11 0.04   2.441040       6.838150 
1 1 1 -5  20 12 o 158.195 3.8011 154.191 0.0000  0.0000  251.935  12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  20 13 o 114.120 3.6592 110.809 0.0000  0.0000  131.098  8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  20 14 o 98.589  3.8968 88.718  0.0000  0.0000  97.930   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  20 15 o 47.436  5.6340 39.207  0.0000  0.0000  22.860   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  20 16 o 36.599  7.4305 30.234  0.0000  0.0000  14.269   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  20 17 o 21.594  8.7393 14.800  0.0000  0.0000  2.3862   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  20 18 o 24.985  9.2380 14.183  0.0000  0.0000  5.3928   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  20 19 f 39.901  9.2608 35.747  0.0000  0.0000  17.419   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  20 20 o 59.860  5.9396 56.728  0.0000  0.0000  36.700   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  20 21 o 160.638 5.1991 156.569 0.0000  0.0000  262.769  16.703  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  20 22 f 29.135  12.012 15.658  0.0000  0.0000  4.6770   11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  20 23 o 27.545  10.555 21.924  0.0000  0.0000  6.3473   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  20 24 o 124.630 6.2800 121.475 0.0000  0.0000  160.162  15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  20 25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  21 1  o 64.415  4.1860 57.260  0.0000  0.0000  41.854   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  21 2  o 100.545 3.0378 97.197  0.0000  0.0000  101.557  6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  21 3  o 111.334 3.1506 108.120 0.0000  0.0000  124.560  7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  21 4  o 51.282  3.8156 40.359  0.0000  0.0000  26.487   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  21 5  o 134.117 3.6651 130.722 0.0000  0.0000  181.065  9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  21 6  o 112.243 4.6133 109.400 0.0000  0.0000  127.328  10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  21 7  o 18.703  7.6135 15.379  0.0000  0.0000  1.5272   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  21 8  f 136.792 3.7330 133.328 0.0000  0.0000  188.558  10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  21 9  f 49.935  4.9698 46.055  0.0000  0.0000  25.294   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  21 10 o 123.647 3.6281 120.515 0.0000  0.0000  154.101  8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  21 11 o 142.108 3.7949 138.509 0.0000  0.0000  203.734  10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  21 12 o 58.049  7.2348 54.888  0.0000  0.0000  34.791   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  21 13 o 141.181 4.5804 137.605 0.0000  0.0000  202.016  12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  21 14 o 24.802  8.5890 10.084  0.0000  0.0000  5.9655   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  21 15 o 38.305  7.8701 29.652  0.0000  0.0000  15.797   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  21 16 o 57.095  6.5616 52.834  0.0000  0.0000  33.550   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  21 17 o 132.775 6.3800 129.414 0.0000  0.0000  181.447  16.942  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  21 18 o 62.057  7.2289 57.561  0.0000  0.0000  40.088   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  21 19 o 80.504  7.5287 77.624  0.0000  0.0000  67.720   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  21 20 o 72.101  6.5198 68.555  0.0000  0.0000  53.737   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  21 21 o 92.656  7.4427 90.279  0.0000  0.0000  89.817   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  22 1  o 128.126 5.8293 124.884 0.0000  0.0000  167.989  14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  22 2  o 25.207  10.041 5.4550  0.0000  0.0000  4.1520   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  22 3  o 66.811  6.3216 64.257  0.0000  0.0000  45.863   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  22 4  o 54.809  7.2270 48.740  0.0000  0.0000  31.116   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  22 5  o 97.535  5.3334 91.270  0.0000  0.0000  96.975   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  22 6  o 43.677  9.3931 39.141  0.0000  0.0000  20.903   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  22 7  o 220.168 5.4516 214.592 0.0000  0.0000  494.469  24.005  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  22 8  o 31.412  10.149 25.514  0.0000  0.0000  10.452   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  22 9  o 68.167  5.1808 64.385  0.0000  0.0000  47.342   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  22 10 o 158.750 5.7269 154.729 0.0000  0.0000  258.092  18.183  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  22 11 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -5  22 12 f 19.638  8.9048 12.068  0.0000  0.0000  -3.3407  7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  22 13 o 72.589  5.8513 69.682  0.0000  0.0000  54.119   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  22 14 o 24.248  10.013 16.785  0.0000  0.0000  2.7680   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  22 15 o 39.527  10.930 27.361  0.0000  0.0000  17.706   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  22 16 o 40.792  11.191 35.031  0.0000  0.0000  19.042   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  23 1  o 25.052  10.671 19.521  0.0000  0.0000  1.5272   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  23 2  o 57.357  7.8214 51.186  0.0000  0.0000  34.505   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  23 3  o 24.091  10.150 5.6276  0.0000  0.0000  1.8612   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  23 4  o 54.005  7.6439 48.567  0.0000  0.0000  30.543   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  23 5  o 71.406  5.9148 67.821  0.0000  0.0000  52.449   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  23 6  o 38.755  10.159 26.991  0.0000  0.0000  16.894   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  23 7  o 34.895  10.094 27.685  0.0000  0.0000  13.601   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -5  23 8  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  0  1  o 241.163 3.6629 229.111 0.0000  0.0000  582.138  17.658  582.138  17.658  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  2  o 37.089  1.0958 1.1825  0.0000  0.0000  13.792   0.8113  13.792   0.8113  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  3  o 97.743  1.8080 46.829  0.0000  0.0000  95.639   3.5316  95.639   3.5316  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  4  o 44.777  1.1742 0.6162  0.0000  0.0000  20.092   1.0499  20.092   1.0499  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  5  o 238.611 3.9626 136.451 0.0000  0.0000  569.921  18.899  569.921  18.899  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  6  o 128.251 2.2901 45.419  0.0000  0.0000  164.648  5.8701  164.648  5.8701  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  7  o 376.081 5.5418 370.428 0.0000  0.0000  1415.73  41.663  1415.73  41.663  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  8  o 909.476 18.380 909.476 0.0000  0.0000  8315.44  334.021 8315.44  334.021 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  9  o 124.195 2.4229 13.504  0.0000  0.0000  154.435  6.0132  154.435  6.0132  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  10 o 43.079  1.8351 3.5522  0.0000  0.0000  18.660   1.5749  18.660   1.5749  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  11 o 149.884 2.7723 145.266 0.0000  0.0000  224.924  8.3040  224.924  8.3040  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  12 o 70.940  1.9542 13.136  0.0000  0.0000  50.444   2.7680  50.444   2.7680  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  13 o 167.833 3.1161 165.093 0.0000  0.0000  282.049  10.452  282.049  10.452  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  14 o 347.118 5.6954 347.118 0.0000  0.0000  1206.75  39.516  1206.75  39.516  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  15 o 316.718 5.1564 316.718 0.0000  0.0000  1004.35  32.643  1004.35  32.643  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  16 o 345.214 5.6992 345.212 0.0000  0.0000  1193.24  39.325  1193.24  39.325  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  17 o 192.500 3.9580 161.264 0.0000  0.0000  371.102  15.224  371.102  15.224  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  18 o 258.517 4.9238 258.491 0.0000  0.0000  669.235  25.437  669.235  25.437  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  19 o 586.681 10.326 586.681 0.0000  0.0000  3449.97  121.076 3449.97  121.076 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  20 o 436.723 7.8847 436.723 0.0000  0.0000  1910.78  68.818  1910.78  68.818  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  21 o 408.557 7.3176 408.557 0.0000  0.0000  1672.01  59.751  1672.01  59.751  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  22 o 50.106  3.7566 30.777  0.0000  0.0000  25.532   3.7225  25.532   3.7225  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  23 o 353.898 6.4845 353.898 0.0000  0.0000  1254.62  45.863  1254.62  45.863  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  24 o 392.827 7.3680 392.827 0.0000  0.0000  1546.50  57.842  1546.50  57.842  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  25 o 725.981 12.927 725.981 0.0000  0.0000  5295.03  187.556 5295.03  187.556 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  26 o 183.943 4.4554 183.936 0.0000  0.0000  339.127  16.369  339.127  16.369  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  27 o 51.612  5.7162 1.8445  0.0000  0.0000  27.632   5.7746  27.632   5.7746  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  28 o 271.247 5.2563 271.247 0.0000  0.0000  737.337  28.491  737.337  28.491  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  29 o 118.212 3.6410 117.863 0.0000  0.0000  140.213  8.5903  140.213  8.5903  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  30 o 103.615 4.0901 103.548 0.0000  0.0000  107.952  8.4472  107.952  8.4472  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  31 o 78.298  4.3869 78.292  0.0000  0.0000  61.946   6.8245  61.946   6.8245  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  32 o 228.883 4.8318 228.883 0.0000  0.0000  525.299  22.096  525.299  22.096  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  33 o 67.675  5.8302 61.015  0.0000  0.0000  46.913   7.7790  46.913   7.7790  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  34 o 72.646  5.9915 56.494  0.0000  0.0000  53.976   8.5903  53.976   8.5903  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  35 o 28.974  13.735 15.382  0.0000  0.0000  12.504   8.9721  12.504   8.9721  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  36 o 28.742  15.501 10.947  0.0000  0.0000  12.122   12.217  12.122   12.217  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  37 o 176.168 5.5248 176.168 0.0000  0.0000  312.020  19.424  312.020  19.424  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  38 o 41.139  18.791 23.801  0.0000  0.0000  25.246   16.703  25.246   16.703  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  39 o 48.304  17.565 48.172  0.0000  0.0000  31.593   15.558  31.593   15.558  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  40 o 84.121  9.5737 84.030  0.0000  0.0000  74.163   15.749  74.163   15.749  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  41 o 16.388  11.513 3.6318  0.0000  0.0000  -12.1219 13.601  -12.1219 13.601  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  42 o 38.210  20.201 37.153  0.0000  0.0000  22.860   20.426  22.860   20.426  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  43 o 59.378  19.845 59.291  0.0000  0.0000  47.390   20.951  47.390   20.951  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -4  0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  0  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  0  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  1  1  f 86.664  0.8996 36.581  26.200  26.200  83.517   2.1953  67.148   2.1953  2.16   1.06   -0.99 -1.29  9.444199       1.799198 
1 1 1 -4  1  2  o 224.224 1.7159 185.488 52.800  52.800  512.366  10.881  493.419  10.881  0.42   0.55   0.22  -0.78  4.224899       3.431895 
1 1 1 -4  1  3  f 74.591  0.7396 50.252  27.100  27.100  69.725   1.5272  43.143   1.5272  2.11   1.08   -0.27 -0.38  17.81866       1.479114 
1 1 1 -4  1  4  o 509.612 4.3076 478.754 256.800 256.800 2591.32  62.089  2607.21  62.089  -0.02  -0.10  0.18  -0.09  -1.559265      8.615136 
1 1 1 -4  1  5  o 326.375 2.5180 256.397 214.100 214.100 1083.15  23.242  1047.97  23.242  -0.32  -0.21  -0.06 -0.16  5.388397       5.035924 
1 1 1 -4  1  6  o 194.308 1.6164 138.192 161.600 161.600 394.630  8.8767  360.937  8.8767  -1.93  0.64   -0.67 0.50   8.670044       3.232724 
1 1 1 -4  1  7  o 733.675 6.8033 714.278 121.300 121.300 5315.60  141.168 5471.80  141.168 -0.23  0.39   0.05  0.09   -10.64502      13.60665 
1 1 1 -4  1  8  o 284.683 2.2988 250.177 350.600 350.600 749.698  18.469  874.019  18.469  4.48   -0.74  -0.74 0.25   -21.83502      4.597592 
1 1 1 -4  1  9  o 156.416 1.2977 104.267 160.300 160.300 225.305  5.7269  264.869  5.7269  -3.46  1.23   -0.94 0.77   -12.64684      2.595306 
1 1 1 -4  1  10 o 325.104 2.5483 316.667 186.700 186.700 1058.09  23.433  1056.94  23.433  -0.03  -0.00  -0.43 -0.10  0.1761475      5.096620 
1 1 1 -4  1  11 o 294.808 2.3640 286.926 38.600  38.600  855.502  19.710  883.802  19.710  0.48   0.38   -0.07 -0.29  -4.799805      4.727984 
1 1 1 -4  1  12 o 195.406 1.7108 177.655 88.000  88.000  366.187  9.4494  398.066  9.4494  0.03   0.91   0.19  -0.01  -8.157318      3.421640 
1 1 1 -4  1  13 o 121.125 1.2762 109.706 194.700 194.700 180.349  4.2952  116.590  4.2952  -9.31  -2.45  -1.55 -0.87  26.31973       2.552334 
1 1 1 -4  1  14 o 490.856 3.9303 479.018 349.600 349.600 2485.04  54.549  2341.10  54.549  3.10   -0.57  -1.17 0.44   14.66171       7.860678 
1 1 1 -4  1  15 o 217.269 1.8811 207.050 211.900 211.900 448.702  11.549  496.235  11.549  -0.96  -0.60  -0.07 -0.15  -10.93878      3.762292 
1 1 1 -4  1  16 o 499.516 4.6552 487.705 196.600 196.600 2454.59  65.764  2542.07  65.764  -1.42  -0.42  -0.80 -0.52  -8.756348      9.310498 
1 1 1 -4  1  17 o 315.302 2.7835 308.446 33.900  33.900  1021.58  24.817  967.844  24.817  1.89   1.27   -0.53 -1.29  8.521576       5.566954 
1 1 1 -4  1  18 o 348.149 3.0292 338.307 321.200 321.200 1133.78  29.780  1294.13  29.780  4.11   -3.30  -0.23 1.07   -23.02933      6.058351 
1 1 1 -4  1  19 o 183.797 1.8215 170.382 107.200 107.200 363.467  9.4494  313.213  9.4494  -0.69  2.23   0.36  0.25   13.67091       3.642927 
1 1 1 -4  1  20 o 544.255 4.6691 529.813 350.300 350.300 2691.64  71.634  3253.06  71.634  11.06  -1.90  -1.58 0.56   -51.57751      9.338225 
1 1 1 -4  1  21 o 491.271 4.1326 479.136 5.3000  5.3000  2359.62  57.412  2472.49  57.412  1.27   0.12   -0.37 -0.07  -11.48727      8.265245 
1 1 1 -4  1  22 o 214.521 2.1555 202.915 277.500 277.500 470.034  13.076  450.706  13.076  0.07   -0.53  0.25  0.07   4.504990       4.310974 
1 1 1 -4  1  23 o 61.944  2.0175 23.019  88.500  88.500  31.212   3.4839  46.292   3.4839  0.06   2.15   0.55  -0.03  -12.17292      4.035014 
1 1 1 -4  1  24 o 218.158 2.2054 212.930 144.600 144.600 458.819  13.601  493.753  13.601  -2.73  1.94   -1.07 3.06   -8.006577      4.410775 
1 1 1 -4  1  25 o 463.015 4.2017 451.577 295.600 295.600 2147.77  55.026  2146.68  55.026  0.01   -0.01  0.28  0.35   0.1185608      8.403441 
1 1 1 -4  1  26 o 274.585 2.7504 266.065 125.900 125.900 682.836  21.285  829.922  21.285  -3.92  5.42   0.29  0.89   -26.78326      5.500861 
1 1 1 -4  1  27 o 267.688 2.6415 260.909 231.800 231.800 702.260  19.996  732.278  19.996  -0.03  -0.03  0.00  -0.00  -5.606964      5.282974 
1 1 1 -4  1  28 o 184.264 2.1361 177.994 325.000 325.000 320.849  11.120  359.219  11.120  2.09   -1.46  -0.25 0.68   -10.41176      4.272270 
1 1 1 -4  1  29 o 267.921 2.6712 260.284 98.400  98.400  804.771  20.140  637.403  20.140  -1.36  9.20   1.24  0.37   31.23468       5.342487 
1 1 1 -4  1  30 o 292.884 2.8348 284.515 282.200 282.200 795.036  23.433  925.895  23.433  1.50   -6.97  1.44  0.65   -22.33981      5.669649 
1 1 1 -4  1  31 o 286.218 2.8479 278.668 282.600 282.600 803.053  23.051  838.464  23.051  0.36   -1.64  1.04  0.49   -6.186096      5.695730 
1 1 1 -4  1  32 o 228.325 2.4880 222.402 74.300  74.300  561.092  16.035  484.495  16.035  0.79   2.81   0.37  -0.23  16.77373       4.976089 
1 1 1 -4  1  33 o 230.939 2.4412 225.055 214.100 214.100 551.261  15.940  517.377  15.940  -0.71  -0.48  -0.07 -0.18  7.336166       4.882433 
1 1 1 -4  1  34 o 191.951 2.5016 186.864 264.900 264.900 397.017  13.554  342.229  13.554  -0.23  -2.60  0.48  -0.09  14.27119       5.003247 
1 1 1 -4  1  35 o 187.658 2.6424 182.799 279.100 279.100 400.453  13.935  308.297  13.935  1.30   -8.07  1.61  0.53   24.55400       5.284799 
1 1 1 -4  1  36 o 130.818 2.9285 126.241 263.900 263.900 175.863  10.833  167.321  10.833  -0.09  -0.80  1.02  -0.22  3.265060       5.857092 
1 1 1 -4  1  37 o 40.641  11.250 35.316  0.0000  0.0000  17.372   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  1  38 o 127.297 2.9602 122.161 271.300 271.300 183.594  10.595  142.743  10.595  0.02   -0.69  0.04  0.00   16.04581       5.920321 
1 1 1 -4  1  39 o 46.166  11.209 34.577  0.0000  0.0000  22.669   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  1  40 o 149.290 3.4591 145.678 286.000 286.000 219.101  14.604  229.076  14.604  0.12   -0.42  0.33  0.21   -3.340591      6.918253 
1 1 1 -4  1  41 o 62.640  8.9902 57.749  0.0000  0.0000  40.088   11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  1  42 o 139.386 4.0520 135.962 285.300 285.300 181.733  15.940  211.418  15.940  0.32   -1.16  0.29  0.17   -10.64827      8.104019 
1 1 1 -4  1  43 o 94.188  7.6257 91.040  0.0000  0.0000  90.676   14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  1  44 o 36.845  14.800 27.246  0.0000  0.0000  9.1153   16.656  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  1  45 o 107.357 11.714 104.640 0.0000  0.0000  123.080  25.151  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  1  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  1  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  2  1  o 429.601 3.8424 402.917 321.700 321.700 1899.80  46.674  1794.62  46.674  0.46   -0.36  -0.02 0.09   12.24203       7.684721 
1 1 1 -4  2  2  o 659.536 11.934 641.490 236.900 236.900 4076.78  222.203 4688.75  222.203 -1.16  -1.77  0.14  -0.32  -46.39368      23.86731 
1 1 1 -4  2  3  o 452.262 3.4753 421.761 23.600  23.600  1913.69  44.383  2183.66  44.383  3.24   1.41   -0.38 -0.40  -29.84720      6.950643 
1 1 1 -4  2  4  o 812.414 16.275 791.843 0.0000  0.0000  6635.37  264.439 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  2  5  o 1032.31 36.601 1006.17 0.0000  0.0000  10942.22 755.663 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  2  6  o 684.156 6.6107 665.024 94.300  94.300  4513.65  127.853 4868.71  127.853 -0.22  2.89   0.69  0.11   -25.94928      13.22130 
1 1 1 -4  2  7  o 200.226 1.7187 166.150 36.700  36.700  357.406  9.6880  447.031  9.6880  7.97   5.94   -0.88 -2.95  -22.38112      3.437425 
1 1 1 -4  2  8  o 109.417 1.1044 98.028  94.000  94.000  92.012   3.3407  151.094  3.3407  -0.62  8.91   1.50  0.21   -26.99864      2.208900 
1 1 1 -4  2  9  o 518.744 4.2317 505.624 193.200 193.200 2702.14  62.089  2687.77  62.089  -0.04  -0.01  -0.02 -0.01  1.384583       8.463455 
1 1 1 -4  2  10 o 314.166 2.4669 305.931 81.300  81.300  1030.84  21.905  945.223  21.905  0.54   3.49   1.20  -0.38  13.62607       4.933809 
1 1 1 -4  2  11 o 64.799  0.8885 34.954  208.800 208.800 37.988   1.6226  46.197   1.6226  -2.28  -1.25  -1.16 -1.82  -6.333874      1.777016 
1 1 1 -4  2  12 o 234.406 1.9760 226.441 74.800  74.800  618.504  13.029  484.972  13.029  2.31   8.50   1.37  -0.80  28.48308       3.952055 
1 1 1 -4  2  13 o 203.113 2.1144 194.357 11.800  11.800  482.634  12.026  348.290  12.026  15.56  3.26   -3.42 -1.50  33.07101       4.228700 
1 1 1 -4  2  14 o 214.611 1.9114 205.564 254.800 254.800 477.098  11.597  444.598  11.597  -0.41  -1.51  0.57  -0.33  7.571854       3.822777 
1 1 1 -4  2  15 o 179.606 1.7724 167.464 213.300 213.300 292.119  8.9721  354.685  8.9721  -4.32  -2.84  -0.52 -1.20  -17.41766      3.544803 
1 1 1 -4  2  16 o 368.477 3.2303 356.659 41.000  41.000  1187.95  33.455  1540.44  33.455  12.30  10.67  -0.36 -2.54  -47.83072      6.460657 
1 1 1 -4  2  17 o 104.609 1.3474 76.758  307.000 307.000 95.591   3.9611  124.226  3.9611  2.81   -3.73  0.43  1.51   -13.68639      2.694764 
1 1 1 -4  2  18 o 813.192 8.4213 792.384 187.300 187.300 6914.55  193.569 6364.63  193.569 -2.62  -0.33  -0.49 -0.13  33.81268       16.84259 
1 1 1 -4  2  19 o 208.326 1.9850 181.036 206.000 206.000 447.604  11.692  420.783  11.692  -1.29  -0.63  -0.54 -0.69  6.437241       3.970091 
1 1 1 -4  2  20 o 113.642 1.4255 84.533  56.200  56.200  130.859  4.5815  127.471  4.5815  0.02   0.03   0.00  -0.01  1.490829       2.850907 
1 1 1 -4  2  21 o 489.367 4.6306 476.259 96.600  96.600  2248.57  63.998  2551.43  63.998  -0.79  6.77   1.66  0.39   -30.94376      9.261215 
1 1 1 -4  2  22 o 439.811 3.7695 428.582 179.600 179.600 1861.53  46.865  2012.09  46.865  -4.04  0.03   -1.55 0.02   -17.11749      7.539010 
1 1 1 -4  2  23 o 382.721 3.3771 373.869 126.200 126.200 1457.30  36.557  1474.72  36.557  -0.22  0.31   0.21  0.66   -2.275757      6.754213 
1 1 1 -4  2  24 o 342.707 3.1478 331.967 202.400 202.400 1130.63  30.496  1221.21  30.496  -2.97  -1.22  -0.99 -0.98  -13.21542      6.295690 
1 1 1 -4  2  25 o 71.428  2.0097 56.348  280.800 280.800 38.800   3.9611  64.952   3.9611  0.96   -5.03  1.27  0.51   -18.30709      4.019392 
1 1 1 -4  2  26 o 343.785 3.0434 335.587 97.300  97.300  1206.61  29.589  1159.79  29.589  -0.16  1.22   0.53  0.14   6.809113       6.086836 
1 1 1 -4  2  27 o 62.471  2.4423 53.595  128.700 128.700 47.485   4.2474  31.450   4.2474  -3.33  4.15   0.50  2.26   12.83427       4.884531 
1 1 1 -4  2  28 o 152.564 2.0436 148.292 173.500 173.500 258.283  8.7812  208.841  8.7812  -4.56  0.52   -0.91 0.21   16.20370       4.087195 
1 1 1 -4  2  29 o 208.613 2.2176 202.614 217.200 217.200 453.617  13.076  417.872  13.076  -1.32  -1.00  -0.12 -0.45  8.567368       4.435120 
1 1 1 -4  2  30 o 151.578 2.1039 145.379 214.300 214.300 232.178  9.0199  227.787  9.0199  -0.24  -0.16  -0.18 -0.45  1.448303       4.207880 
1 1 1 -4  2  31 o 148.828 2.1322 143.544 118.700 118.700 214.949  8.9721  228.598  8.9721  -0.54  0.99   0.39  0.61   -4.585510      4.264315 
1 1 1 -4  2  32 o 228.315 2.4168 222.592 108.200 108.200 514.895  15.606  529.212  15.606  -0.11  0.33   0.14  0.11   -3.135422      4.833545 
1 1 1 -4  2  33 o 147.676 2.5756 142.448 177.600 177.600 203.305  10.738  234.182  10.738  -2.19  0.09   -0.66 0.05   -10.45450      5.151256 
1 1 1 -4  2  34 o 327.485 3.3286 319.005 122.100 122.100 1063.63  30.830  1088.40  30.830  -0.30  0.47   0.18  0.38   -3.781647      6.657110 
1 1 1 -4  2  35 o 85.926  3.3427 79.779  199.700 199.700 69.725   8.1131  78.554   8.1131  -0.50  -0.18  -0.16 -0.13  -5.137527      6.685412 
1 1 1 -4  2  36 o 162.696 2.6201 158.579 99.100  99.100  243.870  12.026  287.490  12.026  -0.22  1.39   0.16  0.05   -13.40530      5.240248 
1 1 1 -4  2  37 o 168.567 2.8886 164.232 328.800 328.800 264.535  13.745  306.055  13.745  0.91   -0.55  -0.06 0.11   -12.31555      5.777122 
1 1 1 -4  2  38 o 65.287  7.4561 52.742  0.0000  0.0000  43.047   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  2  39 f 93.983  4.6168 88.147  336.700 336.700 66.480   11.931  114.872  11.931  2.38   -1.02  -0.22 0.23   -25.74513      9.233638 
1 1 1 -4  2  40 o 129.387 3.7797 125.611 284.500 284.500 154.101  13.792  183.547  13.792  0.50   -1.95  0.67  0.37   -11.37899      7.559471 
1 1 1 -4  2  41 o 93.493  7.4016 90.494  0.0000  0.0000  88.719   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  2  42 o 112.374 3.9518 109.550 14.500  14.500  133.150  12.551  122.126  12.551  0.28   0.07   -0.08 -0.04  4.905159       7.903539 
1 1 1 -4  2  43 o 26.621  11.944 11.412  0.0000  0.0000  -4.7247  13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  2  44 o 127.146 8.0700 123.925 0.0000  0.0000  166.318  20.521  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  2  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  2  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  3  1  o 541.200 4.7919 517.530 153.000 153.000 2811.33  73.304  3054.53  73.304  -2.93  1.49   -0.45 0.62   -22.46869      9.583770 
1 1 1 -4  3  2  f 115.409 1.3354 45.749  233.900 233.900 146.799  4.3429  120.265  4.3429  -0.77  -1.06  0.06  -0.18  11.49591       2.670800 
1 1 1 -4  3  3  f 301.409 2.4827 280.835 60.700  60.700  800.619  21.046  1023.63  21.046  7.69   13.69  1.77  -2.91  -36.99533      4.965467 
1 1 1 -4  3  4  o 81.378  0.7716 45.237  220.300 220.300 74.688   1.7658  58.271   1.7658  -1.73  -1.47  -0.11 -0.66  10.08694       1.543199 
1 1 1 -4  3  5  o 554.502 4.0037 527.921 40.200  40.200  2814.57  62.614  3351.57  62.614  13.57  11.48  -0.64 -3.82  -48.42102      8.007478 
1 1 1 -4  3  6  o 549.743 3.9999 516.336 122.500 122.500 3086.89  62.184  2964.00  62.184  -0.38  0.60   0.05  0.11   11.17700       7.999719 
1 1 1 -4  3  7  o 565.681 5.0714 533.984 187.200 187.200 3145.49  81.131  3267.33  81.131  -0.37  -0.05  -0.04 -0.01  -10.76929      10.14283 
1 1 1 -4  3  8  o 304.936 2.4776 295.664 57.000  57.000  1027.98  21.285  837.605  21.285  6.88   10.60  1.26  -2.82  31.21497       4.955136 
1 1 1 -4  3  9  o 329.793 2.8196 318.552 31.600  31.600  1300.10  25.962  895.590  25.962  26.45  16.28  -2.39 -4.73  61.32779       5.639238 
1 1 1 -4  3  10 o 301.162 2.5171 293.178 43.200  43.200  944.364  21.428  871.585  21.428  3.05   2.86   -0.14 -2.28  12.08307       5.034200 
1 1 1 -4  3  11 f 353.621 2.7699 344.137 58.800  58.800  1313.46  27.680  1191.24  27.680  1.39   2.29   0.23  -0.43  17.28137       5.539890 
1 1 1 -4  3  12 o 444.186 3.5675 432.648 103.900 103.900 1933.92  44.813  2017.58  44.813  -0.24  0.97   0.25  0.13   -9.417267      7.135041 
1 1 1 -4  3  13 o 176.837 1.6038 172.102 195.600 195.600 324.285  8.0176  301.473  8.0176  -3.63  -1.01  -4.16 -2.51  6.450012       3.207563 
1 1 1 -4  3  14 o 221.821 2.0011 207.665 256.300 256.300 545.009  12.504  442.020  12.504  -1.96  -8.07  1.79  -0.92  23.21437       4.002269 
1 1 1 -4  3  15 o 533.993 5.0445 520.741 204.200 204.200 2936.99  76.168  2774.92  76.168  -2.44  -1.10  -0.77 -0.86  15.17542       10.08907 
1 1 1 -4  3  16 o 168.045 1.6668 159.098 60.100  60.100  280.665  7.9222  284.197  7.9222  0.11   0.19   0.32  -0.54  -1.050781      3.333590 
1 1 1 -4  3  17 o 354.238 3.0296 345.415 153.000 153.000 1238.96  30.353  1271.99  30.353  -0.38  0.19   -0.10 0.14   -4.661438      6.059159 
1 1 1 -4  3  18 o 64.369  1.5498 35.422  345.800 345.800 38.418   2.8157  44.574   2.8157  0.87   -0.22  -0.44 0.24   -4.782120      3.099539 
1 1 1 -4  3  19 o 216.550 2.1501 200.460 183.600 183.600 425.269  13.124  514.990  13.124  -5.46  -0.34  -1.26 -0.16  -20.71609      4.300202 
1 1 1 -4  3  20 o 276.073 2.5506 264.451 282.100 282.100 728.460  19.901  797.183  19.901  0.33   -1.54  0.30  0.13   -12.44647      5.101121 
1 1 1 -4  3  21 o 454.123 3.9127 443.145 206.300 206.300 2039.11  50.253  2089.26  50.253  -0.71  -0.35  -0.36 -0.47  -5.522522      7.825313 
1 1 1 -4  3  22 o 68.105  1.7917 50.468  219.700 219.700 36.700   3.3884  57.221   3.3884  -3.39  -2.82  -0.26 -1.41  -15.06593      3.583334 
1 1 1 -4  3  23 o 251.502 2.4690 239.094 77.400  77.400  640.123  17.562  625.615  17.562  0.08   0.38   0.32  -0.15  2.884308       4.937987 
1 1 1 -4  3  24 o 302.737 2.9096 294.818 202.100 202.100 903.608  24.912  930.858  24.912  -0.41  -0.16  -0.15 -0.15  -4.500671      5.819193 
1 1 1 -4  3  25 o 106.179 2.0730 96.278  354.400 354.400 94.160   6.1564  133.102  6.1564  5.25   -0.51  -0.96 0.19   -18.33824      4.146065 
1 1 1 -4  3  26 o 334.322 3.1583 324.598 214.900 214.900 1184.51  29.828  1055.32  29.828  -4.86  -3.39  -0.57 -1.54  19.32101       6.316576 
1 1 1 -4  3  27 o 294.803 2.9364 286.884 208.700 208.700 882.418  24.482  858.031  24.482  -0.84  -0.46  -0.47 -0.74  4.136200       5.872735 
1 1 1 -4  3  28 o 219.643 2.6016 211.487 219.000 219.000 518.236  16.131  448.893  16.131  -4.44  -3.60  -0.39 -1.83  15.78540       5.203113 
1 1 1 -4  3  29 o 115.125 2.0689 108.500 344.900 344.900 140.070  6.7291  125.419  6.7291  0.82   -0.22  -0.18 0.11   6.363205       4.137794 
1 1 1 -4  3  30 o 108.518 2.1153 102.512 4.3000  4.3000  121.315  6.4905  114.490  6.4905  0.73   0.06   -0.65 -0.10  3.144432       4.230548 
1 1 1 -4  3  31 o 38.982  5.0658 32.468  203.700 203.700 11.836   5.3928  19.758   5.3928  -1.02  -0.45  -0.25 -0.27  -10.74936      10.13166 
1 1 1 -4  3  32 o 112.124 2.5615 105.912 23.700  23.700  133.389  8.1131  118.690  8.1131  1.98   0.87   -1.10 -1.19  6.554779       5.123046 
1 1 1 -4  3  33 o 113.112 2.8643 103.982 158.000 158.000 129.953  9.1630  126.517  9.1630  -0.07  0.03   -0.03 0.02   1.518921       5.728561 
1 1 1 -4  3  34 o 48.315  4.5108 31.599  121.200 121.200 27.250   6.1087  19.996   6.1087  -0.15  0.24   0.02  0.04   7.507034       9.021646 
1 1 1 -4  3  35 o 65.106  4.2280 51.125  204.800 204.800 50.922   7.6836  35.029   7.6836  -1.32  -0.61  -0.24 -0.28  12.20485       8.455926 
1 1 1 -4  3  36 o 124.452 4.5674 121.099 351.300 351.300 143.172  16.035  169.039  16.035  1.18   -0.18  -0.37 0.12   -10.39219      9.134761 
1 1 1 -4  3  37 o 75.033  4.8356 66.213  100.200 100.200 55.551   10.261  57.889   10.261  -0.01  0.03   0.01  0.00   -1.558319      9.671233 
1 1 1 -4  3  38 o 33.596  11.893 22.885  0.0000  0.0000  10.165   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  3  39 f 45.417  11.700 40.750  0.0000  0.0000  22.001   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  3  40 o 28.113  11.597 19.112  0.0000  0.0000  2.8157   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  3  41 o 119.528 3.8423 116.500 16.800  16.800  150.283  12.981  137.970  12.981  0.11   0.03   -0.01 -0.01  5.150574       7.684628 
1 1 1 -4  3  42 o 127.019 3.9556 123.767 139.600 139.600 138.591  14.079  189.560  14.079  -1.10  0.94   -0.02 0.13   -20.06363      7.911213 
1 1 1 -4  3  43 o 89.221  8.6118 86.962  0.0000  0.0000  82.038   15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  3  44 o 134.772 7.8789 131.361 0.0000  0.0000  186.887  21.237  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  3  45 o 74.386  15.752 72.502  0.0000  0.0000  64.141   22.717  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  3  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  3  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  4  1  o 509.118 5.6655 479.027 253.500 253.500 2761.17  81.465  2437.79  81.465  -1.22  -4.11  0.69  -0.45  31.75873       11.33109 
1 1 1 -4  4  2  o 241.248 2.4619 182.916 182.300 182.300 585.909  16.799  578.559  16.799  -0.11  -0.00  -0.10 -0.01  1.523224       4.923881 
1 1 1 -4  4  3  o 188.291 1.8840 160.581 157.500 157.500 400.596  9.9743  311.447  9.9743  -7.42  3.07   -1.32 1.32   23.67303       3.768031 
1 1 1 -4  4  4  o 282.365 2.3009 178.831 59.300  59.300  812.502  18.374  782.866  18.374  0.47   0.78   0.26  -0.48  5.247925       4.601811 
1 1 1 -4  4  5  o 342.463 2.5575 329.397 100.900 100.900 1325.92  24.626  1030.27  24.626  -3.61  18.70  3.48  1.39   43.16537       5.115026 
1 1 1 -4  4  6  o 134.387 1.2587 127.705 351.300 351.300 238.000  4.6292  131.146  4.6292  19.71  -3.03  -3.40 1.07   39.75629       2.517365 
1 1 1 -4  4  7  o 248.113 2.0065 237.319 68.300  68.300  677.539  14.031  557.083  14.031  4.01   10.10  2.44  -2.30  24.27432       4.013098 
1 1 1 -4  4  8  o 171.385 1.5403 159.878 345.300 345.300 341.943  7.3972  249.311  7.3972  10.06  -2.64  -1.94 1.10   27.02464       3.080596 
1 1 1 -4  4  9  o 217.448 1.8335 203.330 237.100 237.100 446.602  11.263  500.196  11.263  -0.44  -0.67  0.03  -0.06  -12.32346      3.666932 
1 1 1 -4  4  10 o 255.853 2.1306 245.077 147.700 147.700 670.714  15.415  639.359  15.415  -0.99  0.62   -0.25 0.53   6.127487       4.261155 
1 1 1 -4  4  11 o 116.120 1.1999 111.829 247.000 247.000 153.958  3.9134  117.019  3.9134  -3.26  -7.70  2.50  -2.58  15.90527       2.399865 
1 1 1 -4  4  12 o 92.685  1.3618 87.182  179.500 179.500 120.837  3.3884  56.935   3.3884  -17.45 0.16   -3.43 0.06   34.47304       2.723585 
1 1 1 -4  4  13 o 367.554 2.9976 355.262 267.400 267.400 1505.12  31.021  1206.51  31.021  -0.76  -16.95 3.59  -0.32  40.62122       5.995224 
1 1 1 -4  4  14 o 535.238 4.5051 522.519 31.400  31.400  2832.42  68.198  2903.53  68.198  0.91   0.55   -0.38 -0.73  -6.642761      9.010172 
1 1 1 -4  4  15 o 137.870 1.4522 130.111 339.500 339.500 213.899  5.6314  167.702  5.6314  3.80   -1.42  -0.61 0.53   16.75386       2.904310 
1 1 1 -4  4  16 f 620.663 5.2549 604.905 305.500 305.500 3717.23  92.203  4000.42  92.203  0.67   -0.93  0.03  0.09   -22.81390      10.50978 
1 1 1 -4  4  17 o 359.359 3.0804 352.927 67.300  67.300  1311.22  31.307  1272.99  31.307  0.75   1.79   1.99  -2.02  5.318787       6.160750 
1 1 1 -4  4  18 o 220.417 2.0380 210.772 260.200 260.200 402.362  12.551  577.414  12.551  -2.61  -15.05 2.48  -0.88  -39.70924      4.075925 
1 1 1 -4  4  19 o 358.061 4.3355 349.846 70.200  70.200  1297.24  43.906  1269.65  43.906  0.18   0.49   0.46  -0.38  3.851929       8.671055 
1 1 1 -4  4  20 o 240.844 2.2259 230.731 222.800 222.800 512.366  15.081  652.293  15.081  -5.55  -5.13  -0.10 -1.25  -29.04929      4.451887 
1 1 1 -4  4  21 o 238.775 2.2545 230.645 265.500 265.500 580.993  15.224  559.756  15.224  -0.08  -1.04  1.02  -0.16  4.447113       4.509015 
1 1 1 -4  4  22 o 248.127 2.8965 239.473 129.000 129.000 569.730  20.283  664.224  20.283  -2.54  3.13   0.20  0.97   -19.04137      5.792901 
1 1 1 -4  4  23 o 261.113 2.4724 253.201 229.300 229.300 727.172  18.231  638.596  18.231  -3.27  -3.80  0.26  -1.70  16.96117       4.944745 
1 1 1 -4  4  24 o 236.880 2.2660 226.867 260.600 260.600 579.561  15.176  543.529  15.176  -0.48  -2.87  1.75  -0.60  7.605453       4.531991 
1 1 1 -4  4  25 o 191.328 2.0360 183.507 157.300 157.300 403.698  10.977  330.585  10.977  -8.35  3.50   -1.84 1.87   19.10684       4.071905 
1 1 1 -4  4  26 o 127.746 1.7436 103.629 218.700 218.700 165.507  6.2996  161.021  6.2996  -0.30  -0.24  -0.11 -0.48  1.755852       3.487236 
1 1 1 -4  4  27 o 108.384 1.9503 102.418 282.000 282.000 108.715  5.9655  126.707  5.9655  0.60   -2.83  1.26  0.56   -8.300079      3.900510 
1 1 1 -4  4  28 o 161.017 1.9179 153.907 238.900 238.900 254.369  8.7335  264.535  8.7335  -0.23  -0.39  0.11  -0.20  -3.156555      3.835870 
1 1 1 -4  4  29 o 32.277  5.3645 9.8567  186.000 186.000 10.452   4.8201  11.358   4.8201  -0.14  -0.01  -0.36 -0.08  -1.353376      10.72897 
1 1 1 -4  4  30 o 111.695 2.0224 106.694 244.000 244.000 101.843  6.2996  150.235  6.2996  -2.20  -4.51  0.38  -0.49  -21.66273      4.044827 
1 1 1 -4  4  31 o 179.134 2.4130 174.356 333.500 333.500 335.453  12.217  307.534  12.217  1.55   -0.77  -0.42 0.56   7.792633       4.826056 
1 1 1 -4  4  32 o 120.603 2.3089 114.187 323.600 323.600 142.409  7.8745  148.947  7.8745  0.29   -0.21  -0.07 0.23   -2.710640      4.617764 
1 1 1 -4  4  33 o 26.833  9.0220 3.1516  0.0000  0.0000  6.8245   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  4  34 f 132.634 2.4869 129.010 224.700 224.700 190.944  9.3062  162.119  9.3062  -1.43  -1.41  -0.01 -0.50  10.86649       4.973878 
1 1 1 -4  4  35 o 54.556  5.2560 50.040  260.200 260.200 33.741   8.0654  26.487   8.0654  -0.01  -0.06  0.00  -0.00  6.648209       10.51194 
1 1 1 -4  4  36 o 50.439  8.3263 6.9930  0.0000  0.0000  25.723   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  4  37 o 27.783  10.763 7.0087  0.0000  0.0000  5.1065   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  4  38 o 70.326  7.1254 62.476  0.0000  0.0000  49.919   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  4  39 o 170.242 3.5465 165.941 134.500 134.500 326.242  16.990  258.521  16.990  -0.83  0.84   0.00  0.08   19.88953       7.093020 
1 1 1 -4  4  40 o 86.743  7.0147 80.350  0.0000  0.0000  76.215   12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  4  41 o 198.776 3.4896 193.775 189.500 189.500 408.089  19.615  388.092  19.615  -0.39  -0.06  -0.13 -0.04  5.029877       6.979189 
1 1 1 -4  4  42 o 151.148 5.8886 147.320 0.0000  0.0000  231.366  17.801  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  4  43 o 34.132  13.335 27.631  0.0000  0.0000  8.7335   13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  4  44 o 202.913 7.5615 197.775 0.0000  0.0000  423.504  30.687  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  4  45 o 119.970 9.9251 116.934 0.0000  0.0000  152.144  23.814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  4  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  4  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  4  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  4  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  5  1  o 195.381 1.9370 179.938 202.100 202.100 359.792  10.690  404.605  10.690  -2.66  -1.08  -0.74 -0.72  -11.46809      3.873918 
1 1 1 -4  5  2  o 294.759 2.9681 284.135 65.600  65.600  990.227  24.578  756.713  24.578  6.05   13.32  1.93  -2.21  39.61096       5.936162 
1 1 1 -4  5  3  o 86.723  0.9955 47.033  128.300 128.300 82.419   2.4339  68.341   2.4339  -1.05  1.33   0.14  0.58   8.117027       1.991073 
1 1 1 -4  5  4  o 135.628 1.4777 126.855 220.100 220.100 148.947  5.5837  222.728  5.5837  -10.03 -8.46  -0.58 -3.40  -27.20001      2.955438 
1 1 1 -4  5  5  o 403.125 3.4800 393.148 8.1000  8.1000  1567.59  39.659  1687.95  39.659  3.21   0.46   -1.12 -0.33  -14.92841      6.959970 
1 1 1 -4  5  6  o 61.314  0.8279 50.024  179.000 179.000 26.773   1.3840  50.253   1.3840  -4.61  0.08   -0.76 0.03   -19.14755      1.655814 
1 1 1 -4  5  7  o 271.635 2.1622 263.957 54.000  54.000  718.868  16.608  757.906  16.608  0.40   0.55   0.04  -0.14  -7.185760      4.324447 
1 1 1 -4  5  8  o 226.662 1.9507 219.050 267.500 267.500 525.919  12.504  502.153  12.504  -0.04  -0.89  0.45  -0.04  5.242737       3.901501 
1 1 1 -4  5  9  o 486.007 3.9752 473.880 343.300 343.300 2377.52  54.644  2353.23  54.644  0.20   -0.06  -0.16 0.11   2.499054       7.950410 
1 1 1 -4  5  10 o 166.941 1.5260 157.459 56.800  56.800  243.250  7.1586  316.649  7.1586  5.28   8.05   1.07  -2.46  -21.98367      3.051941 
1 1 1 -4  5  11 o 297.831 2.4887 290.128 22.400  22.400  851.016  20.951  924.511  20.951  1.55   0.64   -0.24 -0.23  -12.33838      4.977332 
1 1 1 -4  5  12 o 300.895 2.6495 292.193 237.300 237.300 953.670  22.526  859.033  22.526  -2.51  -3.90  0.68  -1.48  15.72589       5.299003 
1 1 1 -4  5  13 o 464.974 3.9918 453.505 154.800 154.800 2179.75  52.496  2147.77  52.496  -0.58  0.27   -0.61 0.73   3.438385       7.983534 
1 1 1 -4  5  14 o 372.609 3.5548 363.471 43.200  43.200  1399.89  37.463  1378.60  37.463  0.23   0.22   -0.02 -0.30  2.856201       7.109651 
1 1 1 -4  5  15 o 91.053  1.2328 73.730  260.200 260.200 71.300   3.1498  95.400   3.1498  -1.13  -6.51  3.06  -1.09  -13.23446      2.465570 
1 1 1 -4  5  16 o 209.708 2.1366 204.758 235.600 235.600 407.707  12.647  473.280  12.647  -3.56  -5.20  1.07  -2.75  -15.63432      4.273251 
1 1 1 -4  5  17 o 289.808 2.5734 283.388 206.800 206.800 775.994  21.046  906.948  21.046  -6.64  -3.35  -1.30 -1.76  -22.59341      5.146842 
1 1 1 -4  5  18 o 509.123 4.2562 496.196 270.800 270.800 2536.15  61.278  2653.79  61.278  0.01   -0.42  0.04  0.00   -11.55319      8.512336 
1 1 1 -4  5  19 o 163.782 1.7575 152.776 117.300 117.300 216.858  8.0176  325.192  8.0176  -5.92  11.48  1.47  2.07   -33.07254      3.514943 
1 1 1 -4  5  20 o 479.114 4.1137 467.649 54.800  54.800  2263.55  55.742  2332.85  55.742  0.72   1.02   0.30  -0.85  -7.231659      8.227427 
1 1 1 -4  5  21 o 558.309 4.7653 545.067 73.300  73.300  3010.96  75.213  3236.12  75.213  1.19   3.95   1.27  -0.84  -20.16467      9.530517 
1 1 1 -4  5  22 o 176.883 2.1563 164.246 61.200  61.200  305.577  10.786  320.515  10.786  0.21   0.37   0.10  -0.16  -4.222473      4.312591 
1 1 1 -4  5  23 o 177.565 1.9051 144.415 181.400 181.400 341.275  9.5448  290.544  9.5448  -2.98  -0.07  -0.75 -0.04  14.28513       3.810223 
1 1 1 -4  5  24 o 201.519 2.0766 193.001 264.500 264.500 402.553  11.836  410.045  11.836  -0.05  -0.48  0.79  -0.15  -1.859055      4.153102 
1 1 1 -4  5  25 o 347.089 3.8174 337.819 292.800 292.800 1129.39  37.416  1287.07  37.416  1.80   -4.30  0.65  0.66   -22.71466      7.634758 
1 1 1 -4  5  26 o 175.799 2.0257 166.378 126.900 126.900 317.604  10.070  300.996  10.070  -0.64  0.85   0.16  0.56   4.723572       4.051405 
1 1 1 -4  5  27 o 279.815 2.6628 272.586 49.700  49.700  831.162  21.046  737.958  21.046  2.07   2.44   0.09  -0.53  16.65479       5.325585 
1 1 1 -4  5  28 o 80.559  2.3750 71.471  59.200  59.200  58.892   5.3928  71.348   5.3928  0.44   0.74   0.08  -0.14  -7.730965      4.749924 
1 1 1 -4  5  29 o 213.307 2.3266 208.940 354.200 354.200 470.941  14.031  440.398  14.031  2.41   -0.24  -1.45 0.30   7.159485       4.653155 
1 1 1 -4  5  30 o 133.905 2.1919 130.374 324.900 324.900 201.825  8.2563  158.492  8.2563  3.45   -2.42  -0.30 0.84   16.18064       4.383798 
1 1 1 -4  5  31 o 71.070  3.0390 62.662  152.700 152.700 40.804   6.0132  61.516   6.0132  -1.72  0.88   -0.18 0.25   -14.57163      6.078026 
1 1 1 -4  5  32 o 155.243 2.2836 150.347 158.400 158.400 232.368  10.022  250.504  10.022  -1.19  0.47   -0.47 0.44   -5.840866      4.567300 
1 1 1 -4  5  33 o 86.205  3.0414 76.583  199.500 199.500 80.701   7.3972  68.579   7.3972  -1.16  -0.41  -0.42 -0.34  7.030853       6.082815 
1 1 1 -4  5  34 o 54.394  4.3404 39.729  349.500 349.500 24.339   6.5859  35.698   6.5859  0.38   -0.07  -0.03 0.01   -10.44075      8.680771 
1 1 1 -4  5  35 o 96.254  3.0837 91.942  180.300 180.300 104.134  8.3517  82.324   8.3517  -2.46  -0.01  -0.84 -0.01  11.32932       6.167342 
1 1 1 -4  5  36 o 118.662 3.2174 114.958 323.300 323.300 124.560  10.738  159.017  10.738  1.98   -1.47  -0.15 0.52   -14.51891      6.434781 
1 1 1 -4  5  37 o 206.346 3.0273 201.151 292.700 292.700 410.570  17.658  444.168  17.658  0.19   -0.45  0.05  0.05   -8.141144      6.054561 
1 1 1 -4  5  38 o 81.772  4.6122 78.695  112.000 112.000 79.556   10.547  56.314   10.547  -0.31  0.77   0.08  0.07   14.21130       9.224386 
1 1 1 -4  5  39 o 36.259  12.104 30.113  0.0000  0.0000  12.981   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  5  40 o 110.732 3.9847 107.787 137.000 137.000 104.850  12.361  144.079  12.361  -0.82  0.77   -0.01 0.11   -17.71362      7.969334 
1 1 1 -4  5  41 o 163.301 6.9554 159.168 0.0000  0.0000  271.073  22.717  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  5  42 o 39.660  14.942 32.657  0.0000  0.0000  13.935   16.131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  5  43 o 131.003 8.1420 127.687 0.0000  0.0000  176.722  21.333  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  5  44 o 33.077  14.453 26.773  0.0000  0.0000  -0.0954  18.087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  5  45 o 84.883  11.807 82.734  0.0000  0.0000  78.220   20.044  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  5  46 o 132.815 9.2886 129.453 0.0000  0.0000  186.840  24.673  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  5  47 o 163.056 13.273 158.926 0.0000  0.0000  301.234  43.286  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  5  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  6  1  o 165.226 1.7582 147.175 163.100 163.100 259.428  8.2085  287.108  8.2085  -1.83  0.56   -0.64 0.43   -8.376404      3.516351 
1 1 1 -4  6  2  o 439.986 4.3276 429.421 293.500 293.500 1875.75  53.833  2005.37  53.833  0.89   -2.04  0.47  0.51   -14.72986      8.655162 
1 1 1 -4  6  3  o 85.152  1.0716 44.526  298.500 298.500 68.055   2.5771  77.122   2.5771  0.57   -1.05  0.35  0.54   -5.324364      2.143183 
1 1 1 -4  6  4  o 362.832 3.4290 353.223 10.100  10.100  1271.13  35.173  1365.86  35.173  1.52   0.27   -0.31 -0.11  -13.05457      6.857974 
1 1 1 -4  6  5  o 247.101 2.3989 236.645 97.900  97.900  640.696  16.751  581.852  16.751  -0.32  2.34   0.66  0.19   11.90683       4.797703 
1 1 1 -4  6  6  o 207.078 1.8669 202.662 96.700  96.700  413.004  10.929  445.170  10.929  -0.51  4.40   4.81  1.14   -7.766632      3.733824 
1 1 1 -4  6  7  o 112.671 1.0664 92.224  33.800  33.800  138.495  3.3884  115.922  3.3884  1.09   0.73   -0.08 -0.20  10.01746       2.132836 
1 1 1 -4  6  8  o 296.928 2.3471 290.702 96.800  96.800  868.244  19.710  895.829  19.710  -0.22  1.87   2.76  0.67   -4.644989      4.694201 
1 1 1 -4  6  9  o 394.070 3.3355 384.130 25.000  25.000  1552.13  37.177  1555.76  37.177  0.04   0.02   -0.12 -0.14  -0.4601746     6.670942 
1 1 1 -4  6  10 o 452.486 3.6499 439.990 128.100 128.100 2146.25  46.674  1953.82  46.674  -2.29  2.92   0.18  0.74   21.26297       7.299885 
1 1 1 -4  6  11 o 390.701 3.1832 380.099 205.000 205.000 1554.56  35.173  1500.16  35.173  -1.01  -0.47  -0.36 -0.43  6.962555       6.366448 
1 1 1 -4  6  12 o 319.725 2.6780 308.005 274.000 274.000 889.386  24.053  1165.09  24.053  1.34   -19.06 3.67  0.52   -43.11554      5.356003 
1 1 1 -4  6  13 o 455.345 4.2375 443.707 139.200 139.200 2001.79  54.549  2150.06  54.549  -1.13  0.97   -0.04 0.25   -16.28201      8.474931 
1 1 1 -4  6  14 o 427.604 3.6533 414.970 219.500 219.500 1699.17  44.097  1965.14  44.097  -5.64  -4.64  -0.26 -1.36  -31.09958      7.306581 
1 1 1 -4  6  15 o 274.171 2.6226 265.313 349.300 349.300 816.893  20.283  689.756  20.283  5.53   -1.05  -1.12 0.44   23.18570       5.245111 
1 1 1 -4  6  16 o 290.915 4.0621 284.078 334.500 334.500 879.173  33.407  815.604  33.407  1.20   -0.57  -0.28 0.35   10.92563       8.124280 
1 1 1 -4  6  17 o 352.404 3.0367 343.497 121.600 121.600 1204.36  30.257  1281.25  30.257  -0.18  0.30   0.01  0.02   -10.90842      6.073334 
1 1 1 -4  6  18 o 85.029  1.4164 71.480  236.400 236.400 81.179   3.3884  63.950   3.3884  -1.09  -1.64  0.23  -0.54  10.13090       2.832873 
1 1 1 -4  6  19 o 336.219 2.9783 327.958 31.300  31.300  1079.38  28.300  1184.08  28.300  2.61   1.58   -0.40 -0.77  -15.57120      5.956678 
1 1 1 -4  6  20 o 269.564 3.0622 261.982 28.100  28.100  702.021  23.337  752.800  23.337  1.02   0.55   -0.19 -0.29  -9.418640      6.124473 
1 1 1 -4  6  21 o 184.548 1.8745 173.745 206.600 206.600 345.904  9.7834  335.500  9.7834  -0.52  -0.26  -0.44 -0.59  2.818741       3.748920 
1 1 1 -4  6  22 o 193.709 1.9865 182.578 8.9000  8.9000  365.185  10.881  385.706  10.881  0.30   0.05   -0.04 -0.01  -5.296936      3.973096 
1 1 1 -4  6  23 o 135.294 1.8762 129.165 113.200 113.200 199.725  7.1586  167.225  7.1586  -1.66  3.86   0.93  0.98   12.01094       3.752493 
1 1 1 -4  6  24 o 180.453 1.9079 171.816 185.600 185.600 317.556  9.7357  334.116  9.7357  -0.08  -0.01  -0.00 -0.00  -4.588531      3.815881 
1 1 1 -4  6  25 o 297.819 2.7440 290.681 83.400  83.400  925.895  23.098  850.825  23.098  0.57   4.97   2.31  -0.54  12.60327       5.487911 
1 1 1 -4  6  26 o 122.313 1.7839 114.477 322.600 322.600 162.023  6.1564  137.827  6.1564  1.86   -1.42  -0.16 0.58   9.891083       3.567846 
1 1 1 -4  6  27 o 76.628  2.0325 69.850  192.500 192.500 44.527   4.2952  74.975   4.2952  -7.29  -1.62  -1.49 -0.70  -19.86732      4.064951 
1 1 1 -4  6  28 o 177.700 2.0132 173.577 151.500 151.500 310.827  10.118  321.326  10.118  -0.91  0.49   -0.77 1.19   -2.954208      4.026392 
1 1 1 -4  6  29 o 188.099 2.1137 182.969 313.700 313.700 384.751  11.215  324.858  11.215  5.11   -5.36  0.13  2.77   15.92081       4.227379 
1 1 1 -4  6  30 o 139.113 1.9927 134.613 90.700  90.700  222.824  7.7790  166.652  7.7790  -0.02  1.62   0.08  0.00   20.18910       3.985440 
1 1 1 -4  6  31 o 168.934 2.3302 165.092 240.100 240.100 302.953  11.120  269.164  11.120  -1.27  -2.20  0.45  -0.77  10.00052       4.660484 
1 1 1 -4  6  32 o 137.427 2.4199 134.792 148.400 148.400 195.907  9.4016  182.592  9.4016  -1.83  1.13   -1.25 2.49   4.844391       4.839710 
1 1 1 -4  6  33 o 288.246 3.0036 280.314 171.200 171.200 897.499  24.435  770.982  24.435  -6.54  1.02   -1.51 0.48   21.94589       6.007210 
1 1 1 -4  6  34 o 135.452 2.4547 131.796 163.300 163.300 189.035  9.4016  178.631  9.4016  -1.14  0.34   -1.16 0.76   3.840424       4.909470 
1 1 1 -4  6  35 o 181.958 2.5561 177.414 314.500 314.500 306.150  13.124  358.456  13.124  1.23   -1.26  0.00  0.22   -14.37294      5.112107 
1 1 1 -4  6  36 o 197.782 2.6458 192.698 136.700 136.700 330.441  14.651  459.106  14.651  -3.30  3.11   -0.02 0.34   -32.52670      5.291555 
1 1 1 -4  6  37 o 200.474 2.9536 195.634 174.600 174.600 370.100  16.703  437.773  16.703  -2.96  0.28   -0.58 0.11   -16.87820      5.907286 
1 1 1 -4  6  38 o 183.359 3.4261 178.383 163.300 163.300 260.526  17.372  425.365  17.372  -8.96  2.68   -0.80 0.52   -44.94980      6.852270 
1 1 1 -4  6  39 o 34.055  12.863 27.838  0.0000  0.0000  9.2107   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  6  40 o 188.869 3.3520 184.074 192.500 192.500 345.475  17.897  373.202  17.897  -0.68  -0.15  -0.18 -0.08  -7.340454      6.704075 
1 1 1 -4  6  41 o 92.515  8.0730 89.664  0.0000  0.0000  87.669   14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  6  42 o 90.220  8.1198 87.681  0.0000  0.0000  83.708   14.651  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  6  43 o 82.962  11.879 76.921  0.0000  0.0000  73.686   19.710  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  6  44 o 121.013 7.0789 117.949 0.0000  0.0000  150.713  17.133  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  6  45 o 24.154  11.368 12.293  0.0000  0.0000  -12.9810 14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  6  46 f 80.144  11.939 77.847  0.0000  0.0000  70.488   19.137  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  6  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  6  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  7  1  o 362.574 3.7954 353.207 285.000 285.000 1260.06  38.895  1372.88  38.895  0.44   -1.64  0.27  0.16   -15.55817      7.590727 
1 1 1 -4  7  2  o 136.636 1.7907 119.430 249.000 249.000 183.976  6.9200  189.512  6.9200  -0.23  -0.59  1.09  -0.99  -2.025803      3.581462 
1 1 1 -4  7  3  o 369.397 4.0004 360.331 169.400 169.400 1434.40  41.759  1299.15  41.759  -3.70  0.69   -1.09 0.42   18.30688       8.000874 
1 1 1 -4  7  4  o 463.151 4.3588 450.587 331.700 331.700 2216.40  57.078  2079.86  57.078  1.99   -1.08  -0.40 0.61   14.74017       8.717578 
1 1 1 -4  7  5  o 99.647  1.1920 86.017  209.800 209.800 123.558  3.2930  77.695   3.2930  -9.88  -5.66  -1.60 -2.73  23.01275       2.384050 
1 1 1 -4  7  6  o 127.062 1.3821 119.195 113.600 113.600 154.244  4.9633  168.848  4.9633  -0.94  2.16   1.55  1.67   -5.746643      2.764234 
1 1 1 -4  7  7  o 95.567  1.2557 70.258  332.800 332.800 97.548   3.3884  85.331   3.3884  0.44   -0.22  -0.05 0.06   6.392067       2.511328 
1 1 1 -4  7  8  o 215.024 1.8363 207.140 207.200 207.200 467.791  11.167  457.101  11.167  -0.26  -0.13  -0.12 -0.16  2.485825       3.672593 
1 1 1 -4  7  9  o 449.425 3.8011 436.472 215.200 215.200 1861.95  48.201  2187.05  48.201  -8.02  -5.66  -0.65 -1.82  -36.16809      7.602247 
1 1 1 -4  7  10 o 95.072  1.2226 68.436  161.900 161.900 108.000  3.2452  74.354   3.2452  -4.40  1.43   -0.73 0.53   17.69466       2.445270 
1 1 1 -4  7  11 o 604.611 4.8923 588.934 213.500 213.500 3515.64  83.613  3807.33  83.613  -2.61  -1.73  -0.24 -0.55  -24.12207      9.784522 
1 1 1 -4  7  12 o 274.151 2.3394 263.497 54.400  54.400  731.992  18.135  771.889  18.135  0.37   0.52   0.04  -0.13  -7.276520      4.678758 
1 1 1 -4  7  13 o 237.719 2.4422 228.230 342.000 342.000 578.368  16.417  552.359  16.417  0.12   -0.04  -0.01 0.01   5.470657       4.884313 
1 1 1 -4  7  14 o 293.551 2.5067 285.961 343.200 343.200 883.993  20.808  840.326  20.808  0.83   -0.25  -0.23 0.15   7.437805       5.013381 
1 1 1 -4  7  15 o 355.212 3.1228 346.209 300.000 300.000 1211.67  31.355  1314.23  31.355  0.13   -0.22  0.00  0.01   -14.43637      6.245532 
1 1 1 -4  7  16 o 135.161 1.5979 113.797 76.800  76.800  182.736  6.1087  182.688  6.1087  0.00   0.00   0.10  -0.05  0.1766968E-01  3.195813 
1 1 1 -4  7  17 o 354.597 3.2794 343.156 222.200 222.200 1292.61  32.882  1224.41  32.882  -0.40  -0.36  -0.01 -0.07  9.616211       6.558840 
1 1 1 -4  7  18 o 150.513 1.7297 129.268 182.400 182.400 243.059  7.3495  210.702  7.3495  -2.76  -0.11  -1.09 -0.09  10.74889       3.459398 
1 1 1 -4  7  19 o 222.691 2.0624 209.433 231.300 231.300 517.997  12.981  474.664  12.981  -1.65  -2.06  0.29  -1.28  9.729492       4.124763 
1 1 1 -4  7  20 f 221.099 2.1612 214.218 197.000 197.000 509.979  13.506  468.555  13.506  -1.50  -0.46  -0.42 -0.28  9.367874       4.322305 
1 1 1 -4  7  21 o 182.525 1.8867 172.104 215.400 215.400 344.902  9.7357  321.851  9.7357  -1.37  -0.98  -0.26 -0.75  6.314407       3.773335 
1 1 1 -4  7  22 o 39.939  2.5829 28.252  30.200  30.200  17.228   2.9112  14.747   2.9112  0.91   0.53   -0.80 -1.41  3.106762       5.165775 
1 1 1 -4  7  23 o 138.203 1.6527 127.564 65.400  65.400  207.743  6.4428  175.100  6.4428  1.46   3.18   0.59  -0.68  11.80988       3.305427 
1 1 1 -4  7  24 o 196.513 2.1612 188.542 25.500  25.500  454.667  11.883  323.760  11.883  18.55  8.87   -2.92 -3.61  33.30753       4.322304 
1 1 1 -4  7  25 o 382.386 3.3907 372.238 28.700  28.700  1522.06  36.652  1408.96  36.652  2.68   1.47   -0.44 -0.68  14.78952       6.781493 
1 1 1 -4  7  26 o 192.688 2.0318 184.705 136.700 136.700 364.612  11.072  378.643  11.072  -0.31  0.29   -0.01 0.16   -3.640823      4.063621 
1 1 1 -4  7  27 o 91.259  2.0048 85.052  136.600 136.600 68.436   5.1065  99.743   5.1065  -2.58  2.44   -0.03 0.49   -17.15278      4.009511 
1 1 1 -4  7  28 o 37.708  3.7367 26.503  27.800  27.800  10.165   3.7225  19.519   3.7225  3.09   1.63   -0.93 -1.36  -12.85589      7.473470 
1 1 1 -4  7  29 o 407.920 3.6153 397.579 208.700 208.700 1687.00  41.711  1652.30  41.711  -0.37  -0.20  -0.11 -0.17  4.252686       7.230637 
1 1 1 -4  7  30 o 336.981 3.0523 328.611 183.400 183.400 1196.63  29.064  1081.67  29.064  -5.28  -0.31  -1.68 -0.20  17.05844       6.104531 
1 1 1 -4  7  31 o 236.416 2.4688 230.223 341.300 341.300 513.893  16.465  607.957  16.465  5.19   -1.76  -0.87 0.67   -19.89377      4.937622 
1 1 1 -4  7  32 f 87.891  3.0347 78.887  310.200 310.200 74.688   7.5404  80.272   7.5404  0.11   -0.13  0.01  0.05   -3.176521      6.069466 
1 1 1 -4  7  33 o 306.487 3.1933 298.770 340.700 340.700 929.951  27.680  954.434  27.680  0.34   -0.12  -0.12 0.09   -3.994049      6.386551 
1 1 1 -4  7  34 o 331.442 3.3360 322.756 351.200 351.200 1140.89  31.259  1064.77  31.259  2.29   -0.35  -0.75 0.24   11.48318       6.671933 
1 1 1 -4  7  35 o 275.072 3.2340 267.955 170.000 170.000 681.118  25.055  841.757  25.055  -4.06  0.72   -0.39 0.14   -29.19952      6.468026 
1 1 1 -4  7  36 o 137.874 3.1369 133.637 179.000 179.000 162.310  12.122  221.535  12.122  -4.77  0.08   -1.00 0.03   -21.47815      6.273791 
1 1 1 -4  7  37 o 35.623  10.793 27.906  0.0000  0.0000  13.124   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  7  38 o 128.174 3.7059 124.941 236.300 236.300 154.149  13.410  177.152  13.410  -0.36  -0.53  0.05  -0.11  -8.973351      7.411858 
1 1 1 -4  7  39 o 78.064  7.3056 72.878  0.0000  0.0000  61.898   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  7  40 o 27.342  12.448 11.206  0.0000  0.0000  -7.8745  15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  7  41 o 45.775  13.260 38.717  0.0000  0.0000  23.098   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  7  42 o 70.985  13.529 66.819  0.0000  0.0000  56.171   18.517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  7  43 o 81.676  11.014 77.937  0.0000  0.0000  70.966   17.992  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  7  44 o 124.508 8.9693 121.210 0.0000  0.0000  162.739  22.335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  7  45 o 124.865 9.0391 121.703 0.0000  0.0000  164.553  22.573  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  7  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  7  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  8  1  o 733.183 10.509 714.655 86.800  86.800  5297.61  217.908 5512.32  217.908 0.02   0.31   0.06  -0.01  -14.64233      21.01896 
1 1 1 -4  8  2  o 356.688 5.0683 348.191 299.800 299.800 1232.86  51.112  1315.51  51.112  0.71   -1.24  0.29  0.49   -11.58688      10.13666 
1 1 1 -4  8  3  o 202.314 2.1517 190.381 279.100 279.100 411.143  12.313  407.659  12.313  0.02   -0.15  0.49  0.16   0.8610077      4.303486 
1 1 1 -4  8  4  o 456.232 4.2975 444.542 54.400  54.400  2079.29  55.455  2087.40  55.455  0.04   0.05   0.05  -0.14  -0.8891602     8.594949 
1 1 1 -4  8  5  o 257.436 2.5743 249.570 180.100 180.100 615.831  18.708  711.805  18.708  -4.10  -0.01  -0.89 -0.00  -18.64015      5.148642 
1 1 1 -4  8  6  o 558.787 5.1968 545.182 290.500 290.500 3147.12  82.133  3106.22  82.133  0.22   -0.60  0.90  0.78   3.659668       10.39356 
1 1 1 -4  8  7  o 433.461 4.3007 421.617 29.600  29.600  1965.52  52.687  1797.67  52.687  3.12   1.77   -0.53 -0.89  19.36111       8.601348 
1 1 1 -4  8  8  o 117.615 1.4947 91.314  113.000 113.000 128.807  4.9633  148.231  4.9633  -0.72  1.68   0.47  0.49   -8.257347      2.989486 
1 1 1 -4  8  9  o 125.300 1.4325 113.013 112.200 112.200 172.761  5.0588  142.027  5.0588  -0.86  2.10   0.38  0.38   12.26430       2.865091 
1 1 1 -4  8  10 o 483.658 4.1004 472.226 300.400 300.400 2273.62  56.076  2410.21  56.076  1.19   -2.03  0.41  0.74   -14.12009      8.200883 
1 1 1 -4  8  11 o 340.181 2.8520 331.266 180.400 180.400 1237.92  27.394  1080.28  27.394  -5.27  -0.04  -1.13 -0.02  23.16888       5.704002 
1 1 1 -4  8  12 o 256.076 2.5522 250.434 276.500 276.500 624.470  18.469  688.277  18.469  0.38   -3.34  1.43  0.33   -12.45860      5.104459 
1 1 1 -4  8  13 o 473.299 3.9488 461.415 228.400 228.400 2333.09  52.831  2152.78  52.831  -1.28  -1.43  0.03  -0.29  19.04739       7.897665 
1 1 1 -4  8  14 o 363.766 2.9921 354.959 176.000 176.000 1301.29  30.782  1346.82  30.782  -0.85  0.06   -0.41 0.06   -6.257996      5.984237 
1 1 1 -4  8  15 o 243.935 2.4498 234.029 77.100  77.100  573.977  16.894  616.977  16.894  0.17   0.74   0.13  -0.06  -8.813721      4.899636 
1 1 1 -4  8  16 o 204.314 1.9407 187.893 278.700 278.700 418.970  11.215  416.154  11.215  0.03   -0.16  0.96  0.30   0.6890717      3.881446 
1 1 1 -4  8  17 o 205.856 2.0442 197.428 6.0000  6.0000  396.873  11.883  451.852  11.883  1.89   0.20   -0.35 -0.08  -13.35353      4.088306 
1 1 1 -4  8  18 o 427.237 3.8491 416.581 43.900  43.900  1753.67  46.483  1903.24  46.483  1.38   1.32   -0.01 -0.34  -17.50403      7.698143 
1 1 1 -4  8  19 o 326.867 3.1076 318.580 160.500 160.500 1076.66  28.730  1062.24  28.730  -0.05  0.02   -0.01 0.01   2.204681       6.215206 
1 1 1 -4  8  20 o 261.182 2.4939 253.550 239.700 239.700 672.146  18.421  693.192  18.421  -0.31  -0.53  0.16  -0.28  -4.029053      4.987749 
1 1 1 -4  8  21 o 274.617 3.0233 268.837 14.300  14.300  767.594  23.480  742.491  23.480  1.33   0.34   -1.31 -0.72  4.570496       6.046521 
1 1 1 -4  8  22 o 192.596 1.9964 186.246 37.500  37.500  409.759  10.833  334.450  10.833  5.66   4.34   -0.40 -1.48  19.55093       3.992822 
1 1 1 -4  8  23 o 142.882 1.8595 134.547 40.200  40.200  222.824  7.4927  186.506  7.4927  4.35   3.67   -0.37 -2.16  12.70914       3.719073 
1 1 1 -4  8  24 o 192.004 2.0139 187.056 25.200  25.200  352.824  10.929  385.372  10.929  0.96   0.45   -0.12 -0.14  -8.475800      4.027766 
1 1 1 -4  8  25 o 268.982 2.5461 261.678 133.200 133.200 781.005  19.328  670.141  19.328  -3.25  3.45   0.05  0.74   20.60785       5.092252 
1 1 1 -4  8  26 o 185.548 2.0465 178.299 214.400 214.400 400.453  10.642  292.930  10.642  -13.05 -8.92  -1.26 -3.24  28.97420       4.093036 
1 1 1 -4  8  27 o 252.467 2.4470 246.584 204.800 204.800 658.735  17.467  618.170  17.467  -2.06  -0.95  -0.74 -0.87  8.033798       4.893998 
1 1 1 -4  8  28 o 145.735 2.0077 139.914 220.700 220.700 229.791  8.2563  196.098  8.2563  -2.33  -2.01  -0.13 -0.86  11.55977       4.015418 
1 1 1 -4  8  29 o 181.742 2.0427 177.399 83.400  83.400  324.905  10.499  336.503  10.499  0.12   0.99   1.19  -0.28  -3.190491      4.085448 
1 1 1 -4  8  30 o 109.630 2.2342 104.461 230.200 230.200 113.870  6.9200  127.041  6.9200  -0.87  -1.05  0.12  -0.68  -6.007423      4.468393 
1 1 1 -4  8  31 o 33.672  5.8512 22.897  314.900 314.900 15.272   5.6314  8.5903   5.6314  0.33   -0.33  0.00  0.11   9.174568       11.70232 
1 1 1 -4  8  32 o 291.213 2.8776 284.005 231.200 231.200 772.223  23.623  931.717  23.623  -5.44  -6.77  0.36  -1.63  -27.38443      5.755167 
1 1 1 -4  8  33 o 144.790 2.6344 141.201 222.200 222.200 204.355  10.786  215.952  10.786  -0.45  -0.41  -0.03 -0.35  -4.004745      5.268874 
1 1 1 -4  8  34 o 199.955 2.7396 194.684 207.500 207.500 343.852  15.367  462.160  15.367  -4.39  -2.29  -0.29 -0.41  -29.58362      5.479159 
1 1 1 -4  8  35 o 330.930 3.3475 322.492 233.400 233.400 1049.12  31.307  1151.34  31.307  -0.89  -1.20  0.06  -0.19  -15.44510      6.694919 
1 1 1 -4  8  36 o 73.923  4.9162 68.939  101.700 101.700 35.650   9.6880  78.936   9.6880  -0.30  1.45   0.08  0.04   -29.27749      9.832494 
1 1 1 -4  8  37 o 35.811  11.039 22.132  0.0000  0.0000  13.267   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  8  38 o 146.597 3.4077 143.010 33.900  33.900  211.131  14.126  221.631  14.126  0.49   0.33   -0.22 -0.54  -3.580994      6.815308 
1 1 1 -4  8  39 o 177.614 4.9306 173.118 0.0000  0.0000  318.177  17.515  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  8  40 o 69.640  8.2921 66.049  0.0000  0.0000  49.872   11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  8  41 f 21.688  10.378 6.3980  0.0000  0.0000  -15.8444 12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  8  42 o 104.265 7.2091 101.625 0.0000  0.0000  111.531  15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  8  43 o 42.364  14.959 20.467  0.0000  0.0000  19.376   15.844  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  8  44 o 39.813  14.372 32.178  0.0000  0.0000  16.751   14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  8  45 o 118.142 8.6648 115.151 0.0000  0.0000  147.324  20.474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  8  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  9  1  o 657.099 9.0489 640.590 212.600 212.600 4328.15  168.180 4345.42  168.180 -0.05  -0.03  -0.09 -0.18  -1.314575      18.09789 
1 1 1 -4  9  2  o 520.632 5.2028 506.706 171.900 171.900 2647.49  76.597  2782.41  76.597  -2.12  0.30   -1.07 0.31   -12.95691      10.40561 
1 1 1 -4  9  3  o 143.505 1.6820 136.572 203.700 203.700 199.248  6.8245  212.802  6.8245  -0.18  -0.08  -0.02 -0.02  -4.722351      3.364087 
1 1 1 -4  9  4  o 246.164 2.6459 234.161 321.000 321.000 697.010  18.278  521.720  18.278  10.94  -8.85  -0.67 3.15   35.60443       5.291842 
1 1 1 -4  9  5  o 378.300 4.2774 368.224 215.100 215.100 1434.25  45.767  1430.86  45.767  -0.04  -0.03  -0.13 -0.37  0.4478455      8.554704 
1 1 1 -4  9  6  o 257.862 2.5791 248.482 72.900  72.900  644.084  18.803  686.606  18.803  0.35   1.13   0.35  -0.23  -8.245132      5.158194 
1 1 1 -4  9  7  o 441.853 4.1863 430.661 131.100 131.100 2004.46  52.306  1904.67  52.306  -0.65  0.74   0.03  0.24   11.29236       8.372631 
1 1 1 -4  9  8  o 399.545 3.9875 391.302 148.200 148.200 1693.11  45.004  1505.17  45.004  -5.96  3.69   -1.17 2.35   23.51895       7.975045 
1 1 1 -4  9  9  o 232.260 3.7337 223.792 71.600  71.600  578.511  24.482  502.534  24.482  0.90   2.71   0.67  -0.50  16.35597       7.467477 
1 1 1 -4  9  10 o 616.859 5.7447 600.796 323.900 323.900 3612.90  100.125 4016.75  100.125 4.68   -3.42  -0.44 1.39   -32.73364      11.48949 
1 1 1 -4  9  11 o 343.969 2.8805 334.813 336.100 336.100 1221.55  28.014  1146.52  28.014  1.24   -0.55  -0.23 0.25   10.90540       5.761096 
1 1 1 -4  9  12 o 238.409 2.1237 227.019 83.100  83.100  553.790  14.317  583.522  14.317  0.06   0.52   0.12  -0.03  -6.235535      4.247488 
1 1 1 -4  9  13 f 360.170 2.9960 349.738 281.600 281.600 1359.04  30.496  1238.49  30.496  0.88   -4.28  1.41  0.60   16.73529       5.991940 
1 1 1 -4  9  14 o 357.914 3.1849 347.326 143.000 143.000 1220.54  32.214  1345.10  32.214  -3.00  2.26   -0.31 1.07   -17.40079      6.369892 
1 1 1 -4  9  15 o 742.142 6.0190 723.341 97.800  97.800  5416.92  126.326 5634.21  126.326 -0.10  0.72   0.12  0.03   -14.63922      12.03796 
1 1 1 -4  9  16 o 106.898 1.3922 80.270  190.400 190.400 105.518  4.1997  123.414  4.1997  -1.34  -0.25  -0.38 -0.15  -8.370857      2.784424 
1 1 1 -4  9  17 o 308.809 2.9904 300.843 255.700 255.700 918.402  26.105  991.277  26.105  -0.34  -1.32  0.19  -0.11  -11.79935      5.980780 
1 1 1 -4  9  18 o 85.677  1.3458 72.673  287.000 287.000 65.239   3.2452  82.085   3.2452  0.50   -1.65  0.24  0.16   -9.831421      2.691605 
1 1 1 -4  9  19 o 205.743 2.0278 199.036 274.500 274.500 401.169  11.788  446.459  11.788  0.16   -1.96  0.37  0.06   -11.00648      4.055657 
1 1 1 -4  9  20 o 238.350 2.4081 229.928 276.300 276.300 548.159  16.226  589.392  16.226  0.05   -0.43  0.03  0.01   -8.649780      4.816150 
1 1 1 -4  9  21 o 74.250  1.8891 62.445  141.400 141.400 58.748   3.9611  51.685   3.9611  -0.97  0.77   -0.17 0.73   4.756355       3.778110 
1 1 1 -4  9  22 o 362.217 3.3922 353.125 22.400  22.400  1351.79  34.743  1277.81  34.743  0.85   0.35   -0.11 -0.11  10.21103       6.784439 
1 1 1 -4  9  23 o 130.793 1.8100 125.455 343.100 343.100 158.444  6.6814  184.406  6.6814  3.32   -1.01  -1.10 0.74   -9.924805      3.619965 
1 1 1 -4  9  24 o 32.783  3.8592 15.168  300.200 300.200 13.506   3.4361  8.6858   3.4361  0.21   -0.36  0.03  0.05   7.846907       7.718408 
1 1 1 -4  9  25 o 16.959  4.7902 6.6220  236.600 236.600 2.7680   3.5793  -0.5727  3.5793  -0.20  -0.30  0.10  -0.22  4.075122       9.580375 
1 1 1 -4  9  26 o 172.237 1.9798 168.481 65.500  65.500  286.583  9.6403  307.486  9.6403  0.76   1.67   0.74  -0.84  -6.068146      3.959587 
1 1 1 -4  9  27 o 139.569 1.9690 135.252 128.700 128.700 172.427  7.7313  218.958  7.7313  -3.82  4.76   0.36  1.60   -16.66946      3.937966 
1 1 1 -4  9  28 o 215.828 2.3532 210.288 32.500  32.500  464.499  14.365  468.603  14.365  0.08   0.05   -0.07 -0.14  -0.9508209     4.706352 
1 1 1 -4  9  29 o 254.704 2.6062 247.769 191.300 191.300 569.539  18.660  735.858  18.660  -9.58  -1.91  -1.25 -0.52  -32.64934      5.212443 
1 1 1 -4  9  30 f 49.341  4.0983 43.427  258.400 258.400 21.237   5.6792  27.919   5.6792  -0.22  -1.06  0.60  -0.25  -6.770592      8.196520 
1 1 1 -4  9  31 o 50.197  4.8722 39.624  249.000 249.000 19.805   6.5859  32.357   6.5859  -0.61  -1.59  0.40  -0.36  -13.09227      9.744302 
1 1 1 -4  9  32 o 51.491  4.3915 44.334  63.600  63.600  32.261   6.2996  21.619   6.2996  0.50   1.02   0.20  -0.27  10.33438       8.782941 
1 1 1 -4  9  33 o 59.967  4.6270 39.403  162.100 162.100 41.949   7.7790  30.925   7.7790  -0.60  0.19   -0.12 0.09   9.191887       9.253916 
1 1 1 -4  9  34 o 257.416 3.0614 250.742 86.100  86.100  653.915  22.287  676.059  22.287  0.04   0.56   0.33  -0.05  -4.301224      6.122791 
1 1 1 -4  9  35 f 130.195 3.3086 125.810 48.100  48.100  140.213  12.026  203.305  12.026  2.77   3.09   0.07  -0.62  -24.22956      6.617267 
1 1 1 -4  9  36 o 179.260 2.9001 174.864 246.000 246.000 332.732  14.699  312.879  14.699  -0.45  -1.02  0.51  -0.56  5.537552       5.800232 
1 1 1 -4  9  37 o 124.856 3.3931 121.659 242.900 242.900 161.594  11.979  152.335  11.979  -0.10  -0.20  0.05  -0.07  3.707657       6.786274 
1 1 1 -4  9  38 o 41.208  11.304 34.811  0.0000  0.0000  18.326   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  9  39 o 117.743 5.5732 114.763 0.0000  0.0000  140.404  13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  9  40 o 97.243  6.5518 91.854  0.0000  0.0000  96.403   12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  9  41 o 42.320  14.773 37.570  0.0000  0.0000  18.756   15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  9  42 o 38.303  14.730 35.183  0.0000  0.0000  13.410   15.940  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  9  43 o 30.058  13.831 22.184  0.0000  0.0000  -8.8767  19.233  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  9  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  9  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  9  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  10 1  o 298.341 3.1487 289.080 307.300 307.300 973.857  26.487  810.975  26.487  3.94   -5.17  0.35  1.29   27.29800       6.297478 
1 1 1 -4  10 2  o 326.316 3.3259 317.858 81.100  81.100  1097.18  30.687  1034.23  30.687  0.13   0.82   0.17  -0.06  9.645233       6.651770 
1 1 1 -4  10 3  o 680.047 6.8486 662.498 229.800 229.800 4855.40  131.623 4422.97  131.623 -1.93  -2.28  0.09  -0.53  31.79395       13.69726 
1 1 1 -4  10 4  o 414.521 4.3356 401.918 357.100 357.100 1596.94  50.731  1847.83  50.731  6.35   -0.32  -1.42 0.14   -30.26208      8.671160 
1 1 1 -4  10 5  o 451.903 4.6034 440.147 154.600 154.600 2210.01  58.701  1885.77  58.701  -3.92  1.86   -0.32 0.39   35.87473       9.206812 
1 1 1 -4  10 6  o 300.669 3.0271 292.235 186.500 186.500 981.971  25.676  830.256  25.676  -5.19  -0.59  -0.95 -0.22  25.22955       6.054285 
1 1 1 -4  10 7  o 189.565 2.0206 182.588 261.900 261.900 354.638  10.833  364.278  10.833  -0.12  -0.84  1.88  -0.54  -2.542755      4.041295 
1 1 1 -4  10 8  o 205.803 2.2464 195.449 165.300 165.300 424.076  13.076  423.313  13.076  -0.00  0.00   -0.01 0.01   0.1855164      4.492844 
1 1 1 -4  10 9  o 147.663 1.8851 134.506 44.800  44.800  246.352  7.8267  191.564  7.8267  2.06   2.04   -0.00 -0.42  18.55148       3.770231 
1 1 1 -4  10 10 o 63.695  1.7286 32.124  3.6000  3.6000  44.813   3.1021  36.557   3.1021  0.61   0.04   -0.15 -0.02  6.481102       3.457147 
1 1 1 -4  10 11 o 194.921 2.6215 186.575 107.400 107.400 348.147  14.413  413.577  14.413  -1.09  3.48   0.79  0.55   -16.78368      5.242995 
1 1 1 -4  10 12 o 339.470 2.8077 330.497 343.100 343.100 1229.09  26.916  1079.71  26.916  4.30   -1.31  -0.75 0.50   22.00140       5.615448 
1 1 1 -4  10 13 o 351.745 3.3011 343.445 117.500 117.500 1207.99  32.834  1269.27  32.834  -0.70  1.35   0.43  0.62   -8.710541      6.602117 
1 1 1 -4  10 14 o 453.546 3.7575 442.580 156.100 156.100 1955.26  48.154  2167.25  48.154  -4.87  2.16   -0.75 0.83   -23.37033      7.514930 
1 1 1 -4  10 15 o 283.190 2.4929 273.866 281.000 281.000 762.917  19.949  843.094  19.949  0.39   -2.00  0.26  0.11   -14.15594      4.985728 
1 1 1 -4  10 16 o 334.214 3.1106 325.701 209.500 209.500 1145.57  29.398  1091.16  29.398  -0.47  -0.27  -0.04 -0.06  8.139343       6.221225 
1 1 1 -4  10 17 o 346.994 3.2345 338.060 134.200 134.200 1290.17  31.689  1124.09  31.689  -5.90  6.08   0.07  2.25   23.93121       6.469089 
1 1 1 -4  10 18 o 498.407 4.2863 485.321 159.700 159.700 2527.75  60.419  2454.26  60.419  -1.40  0.52   -0.81 0.69   7.373016       8.572502 
1 1 1 -4  10 19 o 103.806 1.3836 97.658  333.700 333.700 88.480   4.0088  128.998  4.0088  5.11   -2.52  -0.49 0.64   -19.51615      2.767236 
1 1 1 -4  10 20 o 72.938  1.5653 60.823  123.700 123.700 62.184   3.1975  44.956   3.1975  -1.83  2.74   0.30  0.71   11.81024       3.130516 
1 1 1 -4  10 21 o 265.056 2.5211 259.179 320.600 320.600 715.098  18.899  691.856  18.899  1.08   -0.89  -0.27 1.38   4.384277       5.042245 
1 1 1 -4  10 22 o 234.650 2.4123 228.611 174.200 174.200 517.950  15.988  585.718  15.988  -2.17  0.22   -0.30 0.06   -14.44028      4.824620 
1 1 1 -4  10 23 o 227.516 2.3318 221.152 325.500 325.500 549.447  14.985  487.979  14.985  4.30   -2.95  -0.69 1.80   13.50867       4.663531 
1 1 1 -4  10 24 o 140.731 1.9924 135.457 93.100  93.100  171.902  7.8745  226.451  7.8745  -0.25  4.48   0.65  0.07   -19.38049      3.984818 
1 1 1 -4  10 25 o 150.143 2.3173 145.987 183.600 183.600 214.233  9.8312  237.570  9.8312  -0.29  -0.02  -0.02 -0.00  -7.771606      4.634688 
1 1 1 -4  10 26 o 64.456  2.8907 56.413  228.700 228.700 49.728   5.2019  34.266   5.2019  -1.04  -1.18  0.04  -0.28  11.99477       5.781446 
1 1 1 -4  10 27 f 117.653 2.1375 110.537 287.700 287.700 134.725  7.1109  142.552  7.1109  0.17   -0.53  0.29  0.21   -3.326202      4.274994 
1 1 1 -4  10 28 o 179.758 2.1346 175.036 256.900 256.900 301.473  10.833  346.429  10.833  -0.52  -2.21  0.38  -0.19  -12.50458      4.269208 
1 1 1 -4  10 29 o 205.862 2.2131 200.589 286.900 286.900 420.497  12.885  428.324  12.885  0.05   -0.18  0.10  0.07   -1.900970      4.426135 
1 1 1 -4  10 30 o 112.843 2.2384 108.422 246.600 246.600 106.282  7.0632  150.713  7.0632  -2.11  -4.87  0.66  -0.71  -19.68707      4.476841 
1 1 1 -4  10 31 o 275.169 2.7187 268.357 31.300  31.300  723.497  21.142  795.226  21.142  1.60   0.97   -0.15 -0.29  -13.03369      5.437412 
1 1 1 -4  10 32 o 20.792  8.8959 6.1812  0.0000  0.0000  -0.1909  6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  10 33 o 72.095  4.1801 67.639  40.400  40.400  47.485   8.4949  57.412   8.4949  0.58   0.49   -0.05 -0.33  -6.884361      8.360274 
1 1 1 -4  10 34 o 157.502 2.7958 153.435 270.100 270.100 274.270  12.408  224.828  12.408  0.00   -2.57  0.49  0.00   15.69576       5.591506 
1 1 1 -4  10 35 o 47.650  10.031 36.830  0.0000  0.0000  24.148   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  10 36 o 122.395 3.0261 119.045 122.600 122.600 139.020  10.452  162.691  10.452  -0.38  0.59   0.04  0.09   -9.669968      6.052283 
1 1 1 -4  10 37 o 31.184  11.014 22.521  0.0000  0.0000  9.0676   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  10 38 o 145.737 5.3213 142.046 0.0000  0.0000  214.902  15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  10 39 o 57.944  11.062 54.095  0.0000  0.0000  36.461   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  10 40 o 79.479  7.1155 77.275  0.0000  0.0000  64.762   11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  10 41 o 111.029 7.8660 108.216 0.0000  0.0000  127.948  17.467  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  10 42 o 59.120  14.136 55.596  0.0000  0.0000  41.043   16.513  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  10 43 o 69.121  14.124 61.782  0.0000  0.0000  55.885   18.851  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  10 44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  10 45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  11 1  o 357.609 3.7200 348.581 129.200 129.200 1328.45  37.607  1232.86  37.607  -0.91  1.12   0.06  0.31   13.36533       7.439911 
1 1 1 -4  11 2  o 157.697 2.0118 150.207 194.400 194.400 253.606  8.9721  243.965  8.9721  -0.79  -0.20  -1.10 -0.60  3.056580       4.023627 
1 1 1 -4  11 3  o 188.627 2.1088 180.844 155.400 155.400 421.499  11.120  295.889  11.120  -10.85 4.97   -1.51 1.76   33.29588       4.217515 
1 1 1 -4  11 4  o 436.562 4.5377 425.420 248.000 248.000 2003.89  55.980  1816.52  55.980  -0.45  -1.12  0.08  -0.07  21.45911       9.075452 
1 1 1 -4  11 5  o 184.078 1.9995 169.583 339.300 339.300 325.144  10.404  353.063  10.404  1.16   -0.44  -0.35 0.31   -7.583359      3.999025 
1 1 1 -4  11 6  o 201.568 2.2655 187.330 5.4000  5.4000  439.252  12.885  374.968  12.885  1.69   0.16   -0.21 -0.04  15.94609       4.530901 
1 1 1 -4  11 7  o 143.778 1.6693 126.502 192.700 192.700 193.139  6.7768  220.867  6.7768  -2.29  -0.52  -0.88 -0.42  -9.642548      3.338501 
1 1 1 -4  11 8  o 122.214 1.7475 109.777 68.300  68.300  166.271  6.0132  133.436  6.0132  1.03   2.58   0.52  -0.49  13.43304       3.494946 
1 1 1 -4  11 9  o 259.504 2.7981 251.976 349.500 349.500 757.524  20.426  595.167  20.426  9.54   -1.77  -1.93 0.74   31.28218       5.596150 
1 1 1 -4  11 10 o 90.162  1.7219 77.969  240.400 240.400 79.890   4.3906  82.754   4.3906  -0.11  -0.19  0.10  -0.17  -1.587952      3.443796 
1 1 1 -4  11 11 o 268.459 3.0639 262.955 294.600 294.600 758.861  23.242  684.936  23.242  2.08   -4.54  1.45  1.68   13.76834       6.127769 
1 1 1 -4  11 12 o 211.714 2.3707 203.047 299.300 299.300 477.670  14.174  420.258  14.174  1.04   -1.85  0.17  0.28   13.55888       4.741301 
1 1 1 -4  11 13 o 271.444 3.3241 263.111 225.600 225.600 826.915  25.389  653.677  25.389  -6.95  -7.09  0.04  -1.80  31.91054       6.648233 
1 1 1 -4  11 14 o 169.143 1.6173 161.366 127.700 127.700 299.564  7.7313  273.125  7.7313  -0.50  0.64   0.03  0.11   7.815643       3.234689 
1 1 1 -4  11 15 o 205.034 1.9375 197.542 153.900 153.900 493.467  11.120  353.588  11.120  -18.79 9.19   -2.60 3.34   34.11122       3.874942 
1 1 1 -4  11 16 o 301.073 2.7186 292.639 306.400 306.400 838.560  23.098  979.107  23.098  4.35   -5.89  0.43  1.40   -23.34106      5.437190 
1 1 1 -4  11 17 o 77.636  1.4349 72.666  105.400 105.400 73.209   3.1021  48.631   3.1021  -2.33  8.44   2.50  1.49   15.82887       2.869809 
1 1 1 -4  11 18 f 186.147 1.8316 181.197 2.0000  2.0000  336.932  9.6403  356.642  9.6403  0.53   0.02   -0.11 -0.01  -5.294220      3.663103 
1 1 1 -4  11 19 o 183.036 1.8176 177.109 5.7000  5.7000  351.727  9.4016  319.179  9.4016  3.47   0.34   -1.63 -0.33  8.891083       3.635263 
1 1 1 -4  11 20 o 130.073 1.8304 125.907 302.000 302.000 176.818  6.7291  161.975  6.7291  1.51   -2.42  1.19  2.44   5.705322       3.660723 
1 1 1 -4  11 21 o 117.787 1.6800 112.672 332.600 332.600 150.092  5.5837  127.996  5.5837  3.12   -1.61  -0.84 1.18   9.379768       3.360047 
1 1 1 -4  11 22 o 109.455 1.6495 105.269 138.100 138.100 119.692  5.1065  120.074  5.1065  -0.05  0.05   -0.19 1.75   -0.1744080     3.298914 
1 1 1 -4  11 23 o 270.078 2.8522 263.295 345.900 345.900 690.758  21.762  772.367  21.762  1.49   -0.37  -0.15 0.08   -15.10831      5.704379 
1 1 1 -4  11 24 o 211.218 2.2289 205.860 299.100 299.100 441.925  13.315  451.565  13.315  0.06   -0.11  0.02  0.04   -2.282074      4.457743 
1 1 1 -4  11 25 o 202.003 2.5523 196.550 345.200 345.200 339.939  14.413  484.065  14.413  7.56   -2.00  -0.62 0.35   -35.67438      5.104550 
1 1 1 -4  11 26 o 178.004 2.4697 173.520 335.700 335.700 294.124  12.408  341.609  12.408  2.81   -1.27  -0.51 0.58   -13.33829      4.939466 
1 1 1 -4  11 27 o 151.048 2.1450 147.197 94.900  94.900  224.637  9.1630  232.321  9.1630  -0.01  0.15   0.05  0.01   -2.543411      4.289977 
1 1 1 -4  11 28 o 166.641 2.3937 162.150 325.000 325.000 234.182  11.167  325.908  11.167  4.08   -2.86  -0.16 0.43   -27.52200      4.787457 
1 1 1 -4  11 29 o 60.955  3.9312 49.682  343.300 343.300 38.036   6.7768  36.652   6.7768  0.10   -0.03  -0.18 0.12   1.135258       7.862472 
1 1 1 -4  11 30 o 103.636 2.6942 100.462 79.100  79.100  124.942  7.8267  91.678   7.8267  0.32   1.65   0.18  -0.07  16.04827       5.388450 
1 1 1 -4  11 31 o 79.324  3.9146 71.468  179.800 179.800 61.850   8.7812  64.714   8.7812  -0.04  0.00   -0.02 0.00   -1.804901      7.829221 
1 1 1 -4  11 32 o 139.997 2.7736 136.393 1.9000  1.9000  204.211  10.977  189.178  10.977  0.46   0.02   -0.13 -0.01  5.369049       5.547152 
1 1 1 -4  11 33 o 135.464 2.7703 132.057 31.200  31.200  171.520  10.595  197.291  10.595  0.53   0.32   -0.04 -0.07  -9.512146      5.540585 
1 1 1 -4  11 34 o 173.654 3.5953 169.184 291.900 291.900 307.486  17.658  299.946  17.658  0.07   -0.18  0.13  0.13   2.171097       7.190580 
1 1 1 -4  11 35 o 71.616  5.7309 68.015  0.0000  0.0000  51.828   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  11 36 o 182.509 2.9497 177.926 48.700  48.700  304.623  15.176  367.332  15.176  0.77   0.87   0.01  -0.09  -17.17984      5.899423 
1 1 1 -4  11 37 o 67.745  7.8548 63.571  0.0000  0.0000  47.104   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  11 38 o 93.563  6.1464 90.796  0.0000  0.0000  89.149   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  11 39 o 113.900 6.5364 111.015 0.0000  0.0000  132.625  14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  11 40 o 30.507  13.295 22.635  0.0000  0.0000  0.4295   15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  11 41 o 58.396  8.6219 52.832  0.0000  0.0000  35.841   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  11 42 o 36.501  14.742 30.284  0.0000  0.0000  10.595   16.656  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  11 43 o 119.323 8.9991 114.976 0.0000  0.0000  151.476  21.476  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  11 44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  12 1  o 167.893 1.9289 154.261 207.500 207.500 315.122  9.1153  250.695  9.1153  -4.84  -2.52  -0.52 -0.74  19.18704       3.857898 
1 1 1 -4  12 2  o 133.410 1.7247 124.076 119.500 119.500 208.363  6.4428  150.092  6.4428  -3.73  6.58   0.65  1.08   21.83915       3.449355 
1 1 1 -4  12 3  o 358.394 3.7902 348.975 208.800 208.800 1363.43  38.370  1211.62  38.370  -2.73  -1.50  -0.25 -0.40  21.17923       7.580307 
1 1 1 -4  12 4  o 210.858 2.3803 201.601 302.400 302.400 416.870  14.174  473.805  14.174  1.39   -2.19  0.21  0.44   -13.50073      4.760542 
1 1 1 -4  12 5  o 468.077 4.6251 456.499 29.900  29.900  2221.65  61.230  2170.63  61.230  0.51   0.29   -0.17 -0.29  5.449677       9.250270 
1 1 1 -4  12 6  o 85.384  1.5019 64.315  348.500 348.500 73.113   3.6270  72.731   3.6270  0.06   -0.01  -0.79 0.34   0.2235718      3.003731 
1 1 1 -4  12 7  o 212.675 2.4108 205.225 16.400  16.400  527.399  14.365  383.511  14.365  16.19  4.75   -2.79 -1.79  33.82816       4.821668 
1 1 1 -4  12 8  o 438.730 4.3313 427.858 311.900 311.900 1971.96  53.737  1886.58  53.737  0.82   -0.91  0.04  0.42   9.730194       8.662503 
1 1 1 -4  12 9  o 352.098 3.5855 343.117 123.200 123.200 1208.80  35.698  1275.14  35.698  -0.74  1.13   0.17  0.38   -9.420166      7.170952 
1 1 1 -4  12 10 o 516.019 5.3221 502.849 209.800 209.800 2813.24  77.599  2536.92  77.599  -2.23  -1.28  -0.17 -0.29  26.77448       10.64428 
1 1 1 -4  12 11 o 271.365 2.9114 265.780 221.200 221.200 764.158  22.335  710.946  22.335  -2.66  -2.33  -0.28 -2.07  9.804565       5.822742 
1 1 1 -4  12 12 o 222.320 2.5262 216.845 161.500 161.500 536.610  15.844  454.572  15.844  -5.11  1.71   -0.95 0.71   18.45033       5.052464 
1 1 1 -4  12 13 o 115.014 1.6742 106.653 336.000 336.000 125.371  5.4405  139.497  5.4405  2.14   -0.95  -1.01 1.12   -6.141121      3.348431 
1 1 1 -4  12 14 o 327.122 3.4670 318.933 88.100  88.100  1099.66  32.071  1045.16  32.071  0.03   1.05   0.31  -0.02  8.330383       6.934054 
1 1 1 -4  12 15 o 371.894 3.6353 363.035 270.700 270.700 1347.30  38.227  1426.09  38.227  0.04   -2.96  1.62  0.04   -10.59341      7.270572 
1 1 1 -4  12 16 o 84.394  1.2816 71.278  352.700 352.700 75.977   3.0543  66.671   3.0543  1.28   -0.16  -0.49 0.13   5.513557       2.563228 
1 1 1 -4  12 17 o 183.534 1.8119 179.164 56.900  56.900  348.958  9.4016  325.431  9.4016  0.82   1.26   0.24  -0.54  6.409714       3.623851 
1 1 1 -4  12 18 o 57.428  1.7429 35.248  304.400 304.400 37.082   2.8157  29.159   2.8157  1.13   -1.65  0.32  0.83   6.897511       3.485797 
1 1 1 -4  12 19 o 129.857 1.9719 125.607 116.300 116.300 140.357  7.1586  199.821  7.1586  -3.67  7.44   0.98  1.28   -22.89600      3.943823 
1 1 1 -4  12 20 o 209.392 2.0320 204.034 330.200 330.200 457.913  12.026  420.306  12.026  0.89   -0.51  -0.08 0.14   8.979950       4.064083 
1 1 1 -4  12 21 o 179.777 1.9055 175.354 286.900 286.900 329.773  9.6880  317.317  9.6880  0.41   -1.34  1.63  1.09   3.464279       3.811046 
1 1 1 -4  12 22 o 160.031 1.8155 153.740 297.600 297.600 242.677  8.2085  270.357  8.2085  0.67   -1.28  0.19  0.27   -8.648346      3.630980 
1 1 1 -4  12 23 o 353.790 3.1987 344.785 26.200  26.200  1190.86  31.975  1321.81  31.975  1.45   0.71   -0.09 -0.11  -18.50742      6.397308 
1 1 1 -4  12 24 o 30.008  4.1386 24.765  161.600 161.600 15.892   3.4839  3.6748   3.4839  -2.68  0.89   -0.43 0.32   19.60216       8.277113 
1 1 1 -4  12 25 f 230.868 2.3627 225.247 135.700 135.700 559.565  15.415  508.786  15.415  -1.97  1.92   -0.02 0.87   10.99728       4.725309 
1 1 1 -4  12 26 o 47.844  3.2052 42.645  356.600 356.600 15.033   4.1043  32.548   4.1043  1.72   -0.10  -0.16 0.02   -18.30383      6.410350 
1 1 1 -4  12 27 o 169.506 2.1219 165.369 255.700 255.700 274.652  10.165  301.139  10.165  -0.40  -1.56  0.48  -0.26  -7.812958      4.243879 
1 1 1 -4  12 28 o 120.804 2.3949 117.186 195.700 195.700 124.989  8.1131  169.086  8.1131  -2.93  -0.83  -0.38 -0.23  -18.25148      4.789726 
1 1 1 -4  12 29 o 135.265 2.7074 130.788 11.300  11.300  187.651  10.356  179.299  10.356  0.41   0.08   -0.30 -0.12  3.087173       5.414802 
1 1 1 -4  12 30 o 121.593 2.7641 118.677 8.1000  8.1000  155.915  9.4971  140.882  9.4971  0.95   0.14   -0.41 -0.12  6.181702       5.528235 
1 1 1 -4  12 31 o 89.204  3.8787 82.975  70.200  70.200  62.805   9.5925  99.505   9.5925  0.50   1.40   0.10  -0.08  -20.57061      7.757326 
1 1 1 -4  12 32 o 83.182  4.1511 77.899  256.600 256.600 76.311   9.7357  63.616   9.7357  -0.13  -0.53  0.13  -0.06  7.630661       8.302270 
1 1 1 -4  12 33 o 74.481  6.7599 68.480  0.0000  0.0000  56.219   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  12 34 o 44.617  10.577 39.342  0.0000  0.0000  21.476   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  12 35 o 90.163  5.7430 87.675  0.0000  0.0000  82.372   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  12 36 o 52.036  10.685 48.504  0.0000  0.0000  29.350   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  12 37 o 64.880  7.6867 60.610  0.0000  0.0000  43.333   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  12 38 o 31.372  12.659 26.170  0.0000  0.0000  6.2996   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  12 39 o 89.848  7.7285 86.915  0.0000  0.0000  83.756   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  12 40 o 32.563  13.503 19.566  0.0000  0.0000  5.9178   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  12 41 o 91.739  8.6616 87.735  0.0000  0.0000  89.053   15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  12 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  13 1  o 56.040  2.0475 46.004  90.200  90.200  31.880   3.2452  30.973   3.2452  -0.00  0.21   0.82  0.01   0.8090248      4.095096 
1 1 1 -4  13 2  o 118.966 2.1704 105.258 342.500 342.500 138.448  7.3018  144.843  7.3018  0.72   -0.23  -0.80 0.56   -2.687759      4.340855 
1 1 1 -4  13 3  o 343.898 3.5333 335.075 276.300 276.300 1157.74  34.361  1212.29  34.361  0.08   -0.73  0.17  0.04   -7.930908      7.066624 
1 1 1 -4  13 4  f 242.785 2.6275 236.902 329.400 329.400 603.662  18.040  576.602  18.040  1.29   -0.76  -0.50 0.91   5.572739       5.255072 
1 1 1 -4  13 5  o 179.892 2.0549 173.385 317.900 317.900 334.403  10.452  313.404  10.452  1.03   -0.93  -0.07 0.66   5.836441       4.109849 
1 1 1 -4  13 6  o 63.980  1.3714 34.966  327.600 327.600 41.377   2.4817  40.518   2.4817  0.28   -0.18  -0.98 2.07   0.6713257      2.742836 
1 1 1 -4  13 7  o 158.738 2.0920 153.573 129.800 129.800 226.403  9.3539  279.281  9.3539  -2.16  2.59   0.09  0.48   -16.65582      4.183991 
1 1 1 -4  13 8  f 187.977 2.2385 179.914 332.800 332.800 331.491  11.883  376.495  11.883  1.91   -0.98  -0.23 0.33   -11.97058      4.476908 
1 1 1 -4  13 9  o 373.360 4.8357 363.864 182.000 182.000 1411.87  51.065  1387.01  51.065  -0.20  -0.01  -0.11 -0.01  3.329773       9.671445 
1 1 1 -4  13 10 o 131.072 1.8220 124.609 144.600 144.600 202.398  6.6814  143.888  6.6814  -8.13  5.78   -0.71 2.04   22.31968       3.643920 
1 1 1 -4  13 11 f 141.832 1.8297 133.848 1.7000  1.7000  178.249  7.3018  225.735  7.3018  5.53   0.17   -1.18 -0.07  -16.74002      3.659400 
1 1 1 -4  13 12 o 185.066 2.3444 178.418 240.700 240.700 329.964  12.265  356.069  12.265  -0.51  -0.91  0.15  -0.24  -7.052902      4.688839 
1 1 1 -4  13 13 o 93.844  1.7930 88.359  174.500 174.500 113.631  4.6292  65.859   4.6292  -5.88  0.57   -0.57 0.11   25.45285       3.585979 
1 1 1 -4  13 14 o 330.036 3.5237 322.153 11.500  11.500  1125.09  32.882  1059.81  32.882  2.10   0.43   -0.86 -0.37  9.890808       7.047354 
1 1 1 -4  13 15 o 274.907 3.0093 267.888 80.900  80.900  787.543  23.385  727.601  23.385  0.14   0.88   0.11  -0.03  10.90210       6.018504 
1 1 1 -4  13 16 o 264.306 2.7461 257.566 158.400 158.400 678.207  20.521  721.779  20.521  -0.93  0.37   -0.17 0.16   -8.242737      5.492152 
1 1 1 -4  13 17 o 246.009 2.2647 240.079 175.500 175.500 581.947  15.749  630.531  15.749  -2.37  0.19   -0.77 0.12   -9.874252      4.529470 
1 1 1 -4  13 18 o 107.354 1.5745 102.721 66.500  66.500  95.782   4.7247  136.682  4.7247  2.84   6.54   1.03  -1.11  -19.04884      3.148998 
1 1 1 -4  13 19 o 124.501 1.5998 118.356 147.000 147.000 150.331  5.6314  159.971  5.6314  -1.27  0.83   -0.68 1.52   -3.871559      3.199547 
1 1 1 -4  13 20 o 330.230 2.9999 322.181 52.400  52.400  1067.02  28.014  1120.08  28.014  1.16   1.50   0.25  -0.94  -8.035187      5.999858 
1 1 1 -4  13 21 o 108.208 1.7779 101.612 332.100 332.100 114.872  5.4405  119.549  5.4405  0.06   -0.03  -0.01 0.01   -2.161110      3.555778 
1 1 1 -4  13 22 o 178.351 2.1036 174.083 318.000 318.000 297.941  10.595  339.748  10.595  1.64   -1.48  -0.05 0.45   -11.72021      4.207292 
1 1 1 -4  13 23 o 100.303 1.7936 97.435  132.300 132.300 122.031  5.0110  81.417   5.0110  -6.12  6.73   0.22  2.32   20.24526       3.587109 
1 1 1 -4  13 24 o 112.625 1.9514 106.372 271.900 271.900 107.427  6.1564  148.183  6.1564  0.20   -5.88  1.28  0.09   -18.09378      3.902871 
1 1 1 -4  13 25 o 70.919  2.4585 62.139  115.700 115.700 60.180   4.8679  41.472   4.8679  -1.00  2.08   0.27  0.34   13.18952       4.916992 
1 1 1 -4  13 26 o 188.599 2.3319 183.834 213.600 213.600 327.912  12.408  385.945  12.408  -1.63  -1.08  -0.10 -0.23  -15.38516      4.663809 
1 1 1 -4  13 27 f 192.025 2.6713 187.510 320.300 320.300 372.630  14.508  366.760  14.508  0.24   -0.20  -0.13 0.69   1.528458       5.342554 
1 1 1 -4  13 28 o 132.071 2.6318 127.434 132.900 132.900 174.813  9.8312  175.004  9.8312  -0.01  0.01   0.02  0.27   -0.7228088E-01 5.263611 
1 1 1 -4  13 29 o 118.473 2.7052 114.225 113.900 113.900 113.631  8.9244  170.900  8.9244  -2.15  4.86   0.57  0.63   -24.16953      5.410453 
1 1 1 -4  13 30 o 67.674  3.7845 62.899  82.500  82.500  40.900   7.2063  51.685   7.2063  0.05   0.41   0.07  -0.02  -7.968815      7.568971 
1 1 1 -4  13 31 o 85.704  3.6723 79.098  40.500  40.500  56.410   8.6858  93.969   8.6858  1.74   1.49   -0.04 -0.26  -21.91201      7.344626 
1 1 1 -4  13 32 o 33.000  10.190 21.115  0.0000  0.0000  11.311   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  13 33 o 132.033 3.1262 128.596 158.700 158.700 199.678  11.597  153.099  11.597  -1.47  0.57   -0.12 0.11   17.63897       6.252498 
1 1 1 -4  13 34 o 47.634  9.0923 42.991  0.0000  0.0000  24.196   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  13 35 o 45.802  11.264 41.132  0.0000  0.0000  23.098   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  13 36 o 31.154  12.669 21.441  0.0000  0.0000  5.5360   12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  13 37 o 86.148  7.0910 83.350  0.0000  0.0000  76.502   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  13 38 o 87.782  10.520 85.559  0.0000  0.0000  82.849   18.469  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  13 39 o 31.497  14.335 27.742  0.0000  0.0000  -6.1564  19.901  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  13 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  13 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  14 1  o 253.123 3.5474 246.749 249.900 249.900 660.740  25.389  624.136  25.389  -0.13  -0.36  0.04  -0.04  7.230560       7.094718 
1 1 1 -4  14 2  o 38.254  3.2494 31.118  50.700  50.700  21.524   3.1975  9.4016   3.1975  0.94   1.15   0.03  -0.15  16.22309       6.498837 
1 1 1 -4  14 3  o 353.268 4.4856 344.193 106.700 106.700 1227.56  44.813  1278.91  44.813  -0.23  0.75   0.27  0.18   -7.268005      8.971250 
1 1 1 -4  14 4  o 88.304  1.8411 77.151  201.000 201.000 70.536   4.5815  85.903   4.5815  -1.26  -0.49  -0.20 -0.18  -8.701294      3.682108 
1 1 1 -4  14 5  o 191.496 2.5182 186.584 9.7000  9.7000  416.249  13.554  321.231  13.554  3.78   0.64   -0.31 -0.11  24.80956       5.036358 
1 1 1 -4  14 6  o 222.814 3.0139 217.154 215.600 215.600 497.333  18.994  497.571  18.994  -0.00  -0.00  -0.03 -0.08  -0.5354309E-01 6.027848 
1 1 1 -4  14 7  o 139.221 1.7235 132.703 252.900 252.900 181.972  6.7768  206.311  6.7768  -0.70  -2.26  0.63  -0.43  -8.741272      3.447064 
1 1 1 -4  14 8  o 96.063  1.5501 91.199  154.600 154.600 111.197  4.1520  75.213   4.1520  -3.91  1.85   -0.33 0.41   18.72937       3.100180 
1 1 1 -4  14 9  o 107.793 1.7821 102.802 190.300 190.300 133.246  5.3928  100.459  5.3928  -3.52  -0.64  -0.55 -0.21  15.20801       3.564128 
1 1 1 -4  14 10 o 125.744 1.9475 121.867 167.800 167.800 198.675  6.7768  122.412  6.7768  -9.71  2.10   -1.10 0.50   30.32468       3.895096 
1 1 1 -4  14 11 o 196.945 3.4340 191.455 235.500 235.500 443.929  18.994  337.552  18.994  -2.82  -4.11  0.25  -0.64  27.00682       6.867933 
1 1 1 -4  14 12 o 47.610  2.4204 36.715  258.700 258.700 20.330   3.2452  25.198   3.2452  -0.05  -0.25  0.03  -0.01  -5.112225      4.840744 
1 1 1 -4  14 13 f 243.908 2.7892 237.733 352.900 352.900 650.145  19.185  544.388  19.185  2.97   -0.37  -0.30 0.07   21.67961       5.578399 
1 1 1 -4  14 14 o 106.344 1.9843 101.592 348.300 348.300 149.186  5.7746  82.181   5.7746  10.28  -2.13  -1.25 0.54   31.50377       3.968652 
1 1 1 -4  14 15 o 113.021 2.0971 107.853 215.600 215.600 107.379  6.6336  150.188  6.6336  -4.98  -3.57  -0.43 -1.26  -18.93826      4.194262 
1 1 1 -4  14 16 o 77.323  2.0953 71.271  120.400 120.400 58.462   4.5815  61.278   4.5815  -0.30  0.51   0.64  1.15   -1.820755      4.190609 
1 1 1 -4  14 17 o 137.607 2.1339 132.167 291.600 291.600 185.790  8.3040  193.473  8.3040  0.06   -0.15  0.03  0.03   -2.791870      4.267753 
1 1 1 -4  14 18 o 189.412 2.2378 184.347 53.100  53.100  342.373  11.979  376.638  11.979  1.20   1.60   0.18  -0.63  -9.045303      4.475685 
1 1 1 -4  14 19 o 176.926 1.9553 171.972 199.500 199.500 319.226  9.7834  307.582  9.7834  -0.71  -0.25  -0.49 -0.40  3.290833       3.910580 
1 1 1 -4  14 20 o 42.351  2.5299 32.884  119.500 119.500 20.665   3.0066  15.463   3.0066  -0.77  1.37   0.49  0.82   6.141449       5.059735 
1 1 1 -4  14 21 o 156.021 1.8389 151.832 342.500 342.500 237.809  8.1131  249.597  8.1131  0.47   -0.15  -0.17 0.12   -3.777649      3.677769 
1 1 1 -4  14 22 o 121.145 1.7838 116.786 90.100  90.100  152.622  6.1087  141.311  6.1087  -0.00  2.17   2.48  0.01   4.668205       3.567538 
1 1 1 -4  14 23 o 55.754  2.3743 41.895  270.400 270.400 27.394   3.7225  35.125   3.7225  0.00   -0.45  0.06  0.00   -6.933453      4.748590 
1 1 1 -4  14 24 o 121.794 1.8461 118.104 198.800 198.800 138.113  6.3473  159.303  6.3473  -0.39  -0.13  -0.02 -0.02  -8.698906      3.692147 
1 1 1 -4  14 25 o 33.026  4.8269 20.610  306.000 306.000 14.699   4.4383  8.0654   4.4383  0.27   -0.37  0.02  0.06   10.39207       9.653737 
1 1 1 -4  14 26 o 31.121  6.9279 20.367  0.0000  0.0000  10.165   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  14 27 o 79.952  2.5503 77.509  128.500 128.500 44.765   5.5360  86.906   5.5360  -2.70  3.39   0.10  0.44   -26.35349      5.100692 
1 1 1 -4  14 28 o 108.943 2.6394 105.939 111.900 111.900 109.718  8.1131  128.903  8.1131  -0.52  1.30   0.32  0.31   -8.805138      5.278835 
1 1 1 -4  14 29 o 102.412 2.5214 99.601  332.600 332.600 107.904  7.3018  102.655  7.3018  0.14   -0.07  -0.04 0.05   2.563011       5.042746 
1 1 1 -4  14 30 o 67.170  3.5767 56.178  101.400 101.400 53.069   6.7291  38.513   6.7291  -0.13  0.66   0.08  0.04   10.83509       7.153349 
1 1 1 -4  14 31 o 56.862  8.5189 44.268  0.0000  0.0000  33.216   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  14 32 o 89.439  3.2458 84.665  307.000 307.000 78.458   8.2085  82.992   8.2085  0.19   -0.25  0.09  0.30   -2.534569      6.491652 
1 1 1 -4  14 33 f 95.381  3.4494 92.519  123.800 123.800 107.618  9.2107  77.552   9.2107  -1.32  1.98   0.17  0.42   15.76106       6.898736 
1 1 1 -4  14 34 f 53.519  7.9810 48.682  0.0000  0.0000  29.541   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  14 35 o 114.249 5.6810 111.356 0.0000  0.0000  133.055  12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  14 36 o 62.682  8.1086 58.126  0.0000  0.0000  40.947   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  14 37 o 103.101 7.8922 100.340 0.0000  0.0000  110.768  16.274  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  14 38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  14 39 o 145.945 8.1750 142.249 0.0000  0.0000  224.255  23.862  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  15 1  o 52.376  1.9763 47.868  44.900  44.900  30.925   2.9112  24.196   2.9112  1.71   1.70   -0.00 -1.72  6.423866       3.952514 
1 1 1 -4  15 2  o 209.947 3.1108 205.208 275.900 275.900 432.380  18.469  451.327  18.469  0.11   -1.05  0.96  0.20   -4.512192      6.221544 
1 1 1 -4  15 3  o 110.216 2.4689 105.452 243.800 243.800 113.631  7.6836  129.953  7.6836  -0.62  -1.25  0.31  -0.40  -7.404366      4.937857 
1 1 1 -4  15 4  o 139.188 2.2431 133.961 17.600  17.600  198.484  8.8290  189.512  8.8290  0.56   0.18   -0.36 -0.25  3.223038       4.486215 
1 1 1 -4  15 5  o 304.904 3.9735 297.220 64.700  64.700  924.750  34.266  941.978  34.266  0.07   0.14   0.05  -0.06  -2.825195      7.946909 
1 1 1 -4  15 6  o 222.158 3.0914 216.634 272.700 272.700 501.676  19.424  487.883  19.424  0.02   -0.37  0.26  0.02   3.104141       6.182810 
1 1 1 -4  15 7  o 201.605 2.7872 196.761 41.900  41.900  401.025  15.892  413.577  15.892  0.42   0.38   -0.06 -0.54  -3.112869      5.574483 
1 1 1 -4  15 8  o 126.527 2.7482 121.448 200.100 200.100 179.920  9.7834  142.027  9.7834  -3.52  -1.29  -0.76 -0.64  14.97423       5.496358 
1 1 1 -4  15 9  o 373.569 4.7696 364.143 14.000  14.000  1335.27  50.349  1474.67  50.349  1.01   0.25   -0.08 -0.05  -18.65814      9.539174 
1 1 1 -4  15 10 o 67.124  3.2738 36.857  14.600  14.600  42.093   6.2041  48.392   6.2041  0.21   0.06   -0.04 -0.02  -4.692467      6.547593 
1 1 1 -4  15 11 o 138.546 2.1002 134.252 17.000  17.000  208.507  8.2085  176.531  8.2085  0.89   0.27   -0.07 -0.05  11.53952       4.200355 
1 1 1 -4  15 12 o 99.249  1.9440 95.267  357.200 357.200 107.713  5.4405  89.912   5.4405  4.00   -0.19  -2.40 0.23   8.967896       3.888051 
1 1 1 -4  15 13 o 180.353 2.2831 175.742 208.300 208.300 319.083  11.645  332.541  11.645  -0.36  -0.19  -0.09 -0.13  -3.731079      4.566242 
1 1 1 -4  15 14 o 132.111 2.0825 129.141 2.2000  2.2000  208.268  7.6836  144.174  7.6836  8.77   0.34   -1.65 -0.13  24.25747       4.164944 
1 1 1 -4  15 15 o 117.944 1.9067 110.586 131.700 131.700 149.854  6.3473  129.046  6.3473  -0.84  0.94   0.03  0.24   8.820992       3.813369 
1 1 1 -4  15 16 o 350.652 3.8186 341.767 343.500 343.500 1181.55  37.845  1289.27  37.845  1.61   -0.48  -0.23 0.15   -15.35898      7.637159 
1 1 1 -4  15 17 o 29.827  4.8444 16.587  335.100 335.100 8.2085   4.0088  10.452   4.0088  0.13   -0.06  -0.03 0.04   -3.638374      9.688804 
1 1 1 -4  15 18 o 279.477 3.1455 271.766 176.400 176.400 840.278  24.817  728.508  24.817  -6.04  0.38   -1.65 0.21   19.99628       6.290922 
1 1 1 -4  15 19 o 238.442 2.9086 232.348 153.700 153.700 562.428  19.615  577.843  19.615  -0.27  0.14   -0.09 0.12   -3.232422      5.817166 
1 1 1 -4  15 20 o 169.661 2.2880 165.536 354.000 354.000 280.761  10.977  295.985  10.977  0.67   -0.07  -0.34 0.07   -4.486588      4.575964 
1 1 1 -4  15 21 o 124.981 1.8092 121.160 340.600 340.600 158.396  6.3950  154.387  6.3950  0.19   -0.07  -0.17 0.13   1.603775       3.618342 
1 1 1 -4  15 22 o 200.158 2.1497 195.042 12.300  12.300  404.891  12.170  397.733  12.170  0.17   0.04   -0.13 -0.06  1.788223       4.299346 
1 1 1 -4  15 23 o 122.311 2.0286 117.913 53.200  53.200  145.463  7.0154  154.292  7.0154  0.07   0.10   0.00  -0.02  -3.609230      4.057106 
1 1 1 -4  15 24 o 90.133  2.3756 84.438  160.700 160.700 70.632   6.0132  93.014   6.0132  -2.01  0.71   -0.37 0.29   -12.41641      4.751188 
1 1 1 -4  15 25 o 175.728 2.2102 171.259 85.400  85.400  295.508  10.977  323.903  10.977  0.05   0.63   0.09  -0.02  -8.079498      4.420328 
1 1 1 -4  15 26 o 70.822  2.9434 66.317  317.900 317.900 55.980   5.8701  45.099   5.8701  0.72   -0.65  -0.03 0.30   7.681992       5.886755 
1 1 1 -4  15 27 o 50.873  3.9870 45.686  319.600 319.600 30.543   5.6792  22.049   5.6792  0.23   -0.20  -0.01 0.03   8.349091       7.973935 
1 1 1 -4  15 28 o 31.384  7.8448 18.575  0.0000  0.0000  10.452   4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  15 29 o 65.072  3.7350 55.014  125.400 125.400 44.002   6.8723  41.615   6.8723  -0.09  0.13   0.06  0.16   1.833511       7.470008 
1 1 1 -4  15 30 o 60.540  5.2423 55.556  0.0000  0.0000  37.082   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  15 31 o 26.382  9.1918 20.842  0.0000  0.0000  6.5859   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  15 32 o 85.152  5.1282 81.998  0.0000  0.0000  73.447   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  15 33 o 35.956  9.8618 29.013  0.0000  0.0000  14.126   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  15 34 o 30.752  10.832 25.845  0.0000  0.0000  9.3062   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  15 35 o 45.680  9.8908 39.487  0.0000  0.0000  23.003   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  15 36 o 43.748  12.018 36.351  0.0000  0.0000  21.905   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  15 37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  15 38 o 69.467  10.752 64.747  0.0000  0.0000  52.974   14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  16 1  o 207.102 2.5689 201.685 60.100  60.100  451.804  15.033  408.232  15.033  0.73   1.26   0.14  -0.25  10.51945       5.137700 
1 1 1 -4  16 2  f 127.863 2.0540 117.756 87.900  87.900  181.399  7.3972  146.895  7.3972  0.04   1.07   0.08  -0.01  13.49273       4.107924 
1 1 1 -4  16 3  o 170.818 2.4028 163.142 78.000  78.000  258.999  11.549  327.578  11.549  1.63   7.71   1.99  -0.88  -20.07388      4.805684 
1 1 1 -4  16 4  f 241.956 3.4200 235.526 259.200 259.200 615.784  23.385  559.804  23.385  -0.44  -2.33  0.78  -0.31  11.56833       6.839990 
1 1 1 -4  16 5  o 234.278 3.2588 227.990 68.300  68.300  500.578  21.524  602.994  21.524  1.88   4.71   0.74  -0.70  -21.85773      6.517559 
1 1 1 -4  16 6  o 290.641 3.8937 283.103 86.800  86.800  804.771  31.975  893.443  31.975  0.10   1.85   0.34  -0.04  -15.25446      7.787351 
1 1 1 -4  16 7  o 326.187 4.5460 317.919 120.400 120.400 1151.01  41.854  992.852  41.854  -0.55  0.93   0.03  0.05   24.24338       9.091905 
1 1 1 -4  16 8  o 224.091 3.5539 218.484 246.100 246.100 467.028  22.478  542.432  22.478  -0.45  -1.02  0.06  -0.07  -16.82442      7.107835 
1 1 1 -4  16 9  o 219.874 3.5070 214.352 83.100  83.100  487.979  21.810  482.395  21.810  0.01   0.09   0.10  -0.02  1.269760       7.014062 
1 1 1 -4  16 10 o 188.365 6.5212 183.600 74.300  74.300  360.412  34.743  358.026  34.743  0.01   0.04   0.18  -0.11  0.6334076      13.04238 
1 1 1 -4  16 11 o 115.454 3.0404 107.468 327.000 327.000 136.634  9.9266  130.716  9.9266  0.14   -0.09  -0.03 0.06   2.562820       6.080739 
1 1 1 -4  16 12 o 294.072 4.4821 286.536 67.900  67.900  890.913  37.273  849.107  37.273  0.24   0.60   0.17  -0.16  7.108185       8.964276 
1 1 1 -4  16 13 o 102.844 3.5642 98.626  202.600 202.600 86.047   10.213  128.378  10.213  -1.09  -0.46  -0.05 -0.05  -20.58035      7.128378 
1 1 1 -4  16 14 o 187.877 3.8717 183.127 49.200  49.200  345.856  20.569  363.514  20.569  0.07   0.08   0.00  -0.01  -4.699326      7.743323 
1 1 1 -4  16 15 o 217.787 4.0540 212.347 101.800 101.800 494.612  24.960  459.392  24.960  -0.12  0.59   0.13  0.05   8.085968       8.108053 
1 1 1 -4  16 16 o 230.601 4.0885 224.620 56.200  56.200  465.548  26.487  608.291  26.487  3.00   4.48   0.29  -0.70  -30.95020      8.176939 
1 1 1 -4  16 17 o 222.433 4.4569 216.766 357.000 357.000 473.757  28.014  523.151  28.014  0.60   -0.03  -0.09 0.01   -11.10318      8.913874 
1 1 1 -4  16 18 o 77.712  3.9793 72.001  237.900 237.900 69.248   8.6858  52.783   8.6858  -0.76  -1.20  0.20  -0.42  10.59346       7.958543 
1 1 1 -4  16 19 o 109.883 3.8391 99.201  77.200  77.200  119.787  11.931  123.033  11.931  0.02   0.08   0.08  -0.04  -1.476669      7.678236 
1 1 1 -4  16 20 f 99.308  2.3825 96.086  226.400 226.400 92.489   6.6814  105.423  6.6814  -0.58  -0.61  0.01  -0.27  -6.511658      4.765028 
1 1 1 -4  16 21 o 75.164  2.5039 68.420  336.500 336.500 68.055   5.2496  46.292   5.2496  1.26   -0.55  -0.10 0.11   14.47639       5.007877 
1 1 1 -4  16 22 o 64.016  2.9656 58.472  226.700 226.700 36.748   5.3451  45.815   5.3451  -1.08  -1.14  0.05  -0.93  -7.082275      5.931252 
1 1 1 -4  16 23 o 85.604  2.5125 78.679  183.900 183.900 66.432   6.0610  80.988   6.0610  -0.38  -0.03  -0.03 -0.00  -8.501808      5.025012 
1 1 1 -4  16 24 o 87.501  2.0637 80.984  355.300 355.300 78.506   5.1065  75.022   5.1065  0.12   -0.01  -0.05 0.01   1.990746       4.127394 
1 1 1 -4  16 25 o 134.222 2.0249 130.793 357.800 357.800 174.145  7.6836  187.269  7.6836  0.34   -0.01  -0.07 0.01   -4.888947      4.049861 
1 1 1 -4  16 26 o 41.507  3.8475 34.450  227.500 227.500 21.333   4.4383  13.888   4.4383  -0.53  -0.58  0.02  -0.19  8.968334       7.694907 
1 1 1 -4  16 27 o 72.012  2.6075 69.745  327.800 327.800 47.963   5.2974  56.505   5.2974  0.42   -0.26  -0.05 0.11   -5.931396      5.214907 
1 1 1 -4  16 28 f 31.855  8.0157 19.052  0.0000  0.0000  10.833   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  16 29 o 45.645  7.2665 39.311  0.0000  0.0000  21.380   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  16 30 o 62.516  5.6109 56.645  0.0000  0.0000  39.706   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  16 31 o 137.238 4.5033 133.763 0.0000  0.0000  190.658  12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  16 32 o 125.947 4.8502 122.757 0.0000  0.0000  161.021  12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  16 33 o 67.310  7.1256 64.180  0.0000  0.0000  46.865   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  16 34 o 62.573  8.8472 56.754  0.0000  0.0000  41.424   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  16 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  16 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  17 1  o 94.061  1.9390 89.768  286.100 286.100 92.871   5.1542  84.376   5.1542  0.47   -1.64  1.47  0.92   4.515610       3.878027 
1 1 1 -4  17 2  o 158.708 2.0634 154.131 72.400  72.400  243.727  9.2585  260.812  9.2585  0.41   1.29   0.65  -0.46  -5.382584      4.126791 
1 1 1 -4  17 3  o 39.154  2.6921 29.867  259.200 259.200 21.905   2.8157  9.9743   2.8157  -0.83  -4.39  1.24  -0.49  15.23600       5.384259 
1 1 1 -4  17 4  o 54.959  2.1759 49.475  316.200 316.200 35.984   3.3407  25.007   3.3407  1.28   -1.23  -0.02 0.42   9.986061       4.351748 
1 1 1 -4  17 5  o 50.562  4.3364 45.073  209.900 209.900 42.379   5.3451  13.649   5.3451  -1.03  -0.59  -0.02 -0.04  28.91009       8.672743 
1 1 1 -4  17 6  o 95.144  2.3771 90.026  249.700 249.700 88.099   6.3950  93.301   6.3950  -0.14  -0.37  0.22  -0.19  -2.733696      4.754208 
1 1 1 -4  17 7  o 48.867  4.3689 31.103  277.900 277.900 18.803   5.9178  29.875   5.9178  0.21   -1.48  0.46  0.13   -11.32863      8.737736 
1 1 1 -4  17 8  o 148.518 3.5219 143.474 125.300 125.300 222.108  14.794  220.819  14.794  -0.05  0.07   0.25  0.71   0.4337921      7.043804 
1 1 1 -4  17 9  o 165.912 3.8780 161.280 261.800 261.800 263.676  18.183  289.828  18.183  -0.17  -1.22  0.55  -0.16  -7.881561      7.756011 
1 1 1 -4  17 10 o 119.533 3.6165 114.944 331.300 331.300 118.499  12.074  170.805  12.074  0.79   -0.43  -0.02 0.03   -21.87914      7.233011 
1 1 1 -4  17 11 o 239.977 3.8516 233.872 190.000 190.000 543.339  26.105  615.068  26.105  -0.84  -0.15  -0.08 -0.03  -14.94507      7.703231 
1 1 1 -4  17 12 o 52.012  5.2476 48.287  134.700 134.700 10.547   6.4905  52.067   6.4905  -3.04  3.07   0.00  0.44   -40.03487      10.49529 
1 1 1 -4  17 13 o 291.793 4.7030 284.404 78.900  78.900  803.339  38.752  915.014  38.752  0.22   1.13   0.11  -0.04  -19.13589      9.406000 
1 1 1 -4  17 14 o 106.882 3.9627 103.160 119.300 119.300 113.249  11.979  116.542  11.979  -0.09  0.17   0.21  0.34   -1.540466      7.925463 
1 1 1 -4  17 15 o 160.450 4.0727 156.358 205.600 205.600 270.595  18.469  247.831  18.469  -0.72  -0.34  -0.21 -0.27  7.093918       8.145389 
1 1 1 -4  17 16 o 99.299  4.2299 96.163  184.300 184.300 109.431  11.836  89.721   11.836  -0.85  -0.06  -0.21 -0.03  9.924561       8.459702 
1 1 1 -4  17 17 f 115.642 3.8376 109.912 196.700 196.700 136.300  12.551  132.912  12.551  -0.04  -0.01  -0.01 -0.01  1.465057       7.675187 
1 1 1 -4  17 18 o 225.346 4.0959 219.792 317.000 317.000 476.525  26.057  548.493  26.057  1.24   -1.16  -0.02 0.30   -15.96834      8.191892 
1 1 1 -4  17 19 o 30.906  6.5328 11.454  0.0000  0.0000  10.022   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  17 20 o 147.242 4.0044 143.361 245.700 245.700 196.528  16.608  242.104  16.608  -0.63  -1.39  0.17  -0.19  -15.47675      8.008864 
1 1 1 -4  17 21 o 135.305 4.1787 131.962 185.400 185.400 168.323  15.940  202.446  15.940  -1.02  -0.10  -0.18 -0.03  -12.60954      8.357378 
1 1 1 -4  17 22 o 75.164  3.5874 67.175  0.0000  0.0000  56.744   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  17 23 o 55.998  4.9430 51.722  0.0000  0.0000  31.641   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  17 24 o 87.646  6.5614 81.212  0.0000  0.0000  78.172   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  17 25 o 45.793  9.8194 39.327  0.0000  0.0000  22.621   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  17 26 f 65.398  7.2975 62.568  0.0000  0.0000  43.858   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  17 27 o 128.260 3.0556 125.014 16.000  16.000  186.506  11.024  146.704  11.024  0.43   0.12   -0.01 -0.01  15.51604       6.111209 
1 1 1 -4  17 28 o 102.550 4.3978 98.446  0.0000  0.0000  106.329  9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  17 29 o 49.201  5.8684 45.913  0.0000  0.0000  24.721   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  17 30 o 23.173  11.098 17.386  0.0000  0.0000  -17.0375 14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  17 31 o 46.031  14.888 41.723  0.0000  0.0000  24.626   15.606  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  17 32 o 40.038  14.881 22.124  0.0000  0.0000  17.038   15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  17 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  17 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  18 1  o 38.639  3.2467 31.137  287.600 287.600 16.703   3.5316  13.363   3.5316  0.18   -0.57  0.32  0.23   4.322956       6.493358 
1 1 1 -4  18 2  o 40.719  3.3394 25.776  328.500 328.500 14.413   3.8179  19.042   3.8179  0.22   -0.14  -0.02 0.04   -5.684402      6.678739 
1 1 1 -4  18 3  o 107.570 2.2614 102.247 38.100  38.100  109.575  6.8723  122.460  6.8723  0.87   0.68   -0.13 -0.51  -5.989365      4.522717 
1 1 1 -4  18 4  o 172.746 2.6665 168.419 140.300 140.300 300.041  13.029  298.323  13.029  -0.04  0.04   -0.04 0.23   0.4972839      5.333088 
1 1 1 -4  18 5  o 81.678  2.4379 78.611  128.400 128.400 68.007   5.6314  65.716   5.6314  -0.22  0.27   0.23  0.96   1.402306       4.875816 
1 1 1 -4  18 6  o 120.470 2.3534 115.430 264.200 264.200 142.361  8.0176  148.517  8.0176  -0.03  -0.31  0.23  -0.05  -2.555168      4.706799 
1 1 1 -4  18 7  o 136.303 2.3667 132.468 273.000 273.000 163.025  9.0676  210.845  9.0676  0.26   -5.11  1.35  0.14   -17.54166      4.733377 
1 1 1 -4  18 8  o 75.926  2.1112 58.963  10.600  10.600  57.842   4.5338  57.651   4.5338  0.02   0.00   -0.34 -0.13  0.1257095      4.222386 
1 1 1 -4  18 9  f 39.396  3.4524 12.029  0.0000  0.0000  15.558   2.7203  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  18 10 o 283.398 4.1342 276.224 0.0000  0.0000  806.012  23.433  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  18 11 o 46.608  2.8670 33.551  0.0000  0.0000  21.762   2.6725  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  18 12 o 137.352 4.6114 133.883 77.100  77.100  180.779  17.897  200.441  17.897  0.06   0.28   0.04  -0.02  -7.157654      9.222775 
1 1 1 -4  18 13 o 223.445 3.8338 217.785 0.0000  0.0000  501.055  17.133  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  18 14 o 55.994  2.4717 49.951  0.0000  0.0000  31.402   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  18 15 o 171.969 4.2726 167.533 287.900 287.900 283.195  20.760  314.549  20.760  0.30   -0.94  0.27  0.20   -9.116394      8.545163 
1 1 1 -4  18 16 o 73.231  2.6719 69.437  0.0000  0.0000  53.737   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  18 17 o 188.522 3.3669 183.747 0.0000  0.0000  356.642  12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  18 18 o 186.308 4.3931 181.589 0.0000  0.0000  349.388  16.369  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  18 19 o 65.184  6.0036 63.065  0.0000  0.0000  43.047   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  18 20 o 53.647  7.6505 49.715  0.0000  0.0000  29.446   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  18 21 o 88.205  4.9236 85.498  0.0000  0.0000  78.602   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  18 22 o 134.912 4.8816 131.495 0.0000  0.0000  183.929  13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  18 23 f 75.088  7.2456 69.941  0.0000  0.0000  57.842   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  18 24 o 77.382  8.1717 74.869  0.0000  0.0000  61.850   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  18 25 o 28.189  11.922 20.434  0.0000  0.0000  2.2430   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  18 26 o 117.413 7.4383 114.439 0.0000  0.0000  142.552  17.467  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  18 27 o 27.107  11.730 22.796  0.0000  0.0000  0.5250   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  18 28 o 50.872  12.426 48.165  0.0000  0.0000  29.589   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  18 29 o 28.708  12.460 22.737  0.0000  0.0000  0.9068   13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  18 30 o 79.457  9.7603 75.474  0.0000  0.0000  67.911   15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  18 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  19 1  o 78.235  2.7522 73.795  19.700  19.700  50.683   6.0132  73.209   6.0132  2.21   0.79   -0.37 -0.30  -14.39631      5.504494 
1 1 1 -4  19 2  o 59.656  2.7437 55.846  336.800 336.800 35.268   4.6292  36.175   4.6292  0.12   -0.05  -0.38 0.40   -0.7599983     5.487432 
1 1 1 -4  19 3  o 113.047 2.4091 108.605 175.500 175.500 138.829  7.6836  117.926  7.6836  -1.80  0.14   -0.61 0.10   9.245354       4.818143 
1 1 1 -4  19 4  o 174.099 2.6271 169.399 219.500 219.500 296.366  12.933  312.068  12.933  -0.61  -0.51  -0.10 -0.53  -4.509293      5.254172 
1 1 1 -4  19 5  o 60.623  2.4963 57.112  236.400 236.400 31.784   4.2474  42.331   4.2474  -0.40  -0.61  0.04  -0.11  -8.698822      4.992630 
1 1 1 -4  19 6  o 196.982 2.7305 191.988 15.500  15.500  421.308  15.176  359.028  15.176  3.34   0.93   -0.73 -0.44  15.80850       5.460993 
1 1 1 -4  19 7  o 79.543  2.4672 75.133  185.900 185.900 52.974   5.4883  74.927   5.4883  -2.33  -0.24  -0.46 -0.10  -13.79949      4.934306 
1 1 1 -4  19 8  o 165.996 2.7892 161.843 247.900 247.900 294.171  13.076  259.810  13.076  -0.29  -0.71  0.07  -0.07  10.35007       5.578397 
1 1 1 -4  19 9  f 130.890 2.5922 127.632 318.400 318.400 177.868  9.5925  166.175  9.5925  0.35   -0.31  -0.02 0.18   4.466492       5.184430 
1 1 1 -4  19 10 o 105.540 2.4258 102.857 220.100 220.100 124.799  7.2063  99.457   7.2063  -2.23  -1.88  -0.16 -0.94  12.00558       4.851648 
1 1 1 -4  19 11 o 99.062  3.5940 93.839  228.400 228.400 110.290  10.022  88.146   10.022  -0.36  -0.40  0.01  -0.05  11.17687       7.188048 
1 1 1 -4  19 12 o 147.352 3.3036 143.620 0.0000  0.0000  217.908  9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  19 13 o 191.146 5.9797 186.308 0.0000  0.0000  369.957  22.860  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  19 14 o 97.638  4.7412 94.463  0.0000  0.0000  96.116   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  19 15 o 185.540 5.4273 180.840 0.0000  0.0000  348.195  20.140  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  19 16 o 91.544  5.3696 88.918  0.0000  0.0000  84.806   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  19 17 f 85.697  4.4551 81.895  0.0000  0.0000  74.068   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  19 18 o 125.393 4.2246 122.040 0.0000  0.0000  158.492  10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  19 19 o 93.359  4.9074 90.852  0.0000  0.0000  88.194   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  19 20 o 129.896 4.9967 126.606 0.0000  0.0000  170.805  12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  19 21 o 105.798 5.3003 102.064 0.0000  0.0000  113.631  11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  19 22 o 173.168 5.3879 168.783 0.0000  0.0000  305.148  18.660  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  19 23 o 98.800  6.7867 96.298  0.0000  0.0000  100.411  13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  19 24 o 22.266  10.486 5.8685  0.0000  0.0000  -11.5015 12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  19 25 o 101.517 7.9683 98.946  0.0000  0.0000  107.475  16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  19 26 o 66.714  10.909 63.630  0.0000  0.0000  48.392   14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  19 27 o 116.539 7.2279 113.588 0.0000  0.0000  141.454  16.847  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  19 28 o 59.109  11.512 50.887  0.0000  0.0000  39.563   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  19 29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  20 1  o 92.515  2.8479 89.932  70.100  70.100  81.799   7.4450  90.485   7.4450  0.09   0.26   0.05  -0.04  -4.694252      5.695796 
1 1 1 -4  20 2  o 130.807 2.7674 127.549 73.700  73.700  186.410  10.213  158.253  10.213  0.38   1.31   0.24  -0.16  10.76290       5.534894 
1 1 1 -4  20 3  o 67.043  3.1726 57.594  346.200 346.200 46.913   6.0132  43.668   6.0132  0.14   -0.03  -0.06 0.03   2.420258       6.345267 
1 1 1 -4  20 4  o 37.149  3.8344 27.860  200.600 200.600 8.2085   3.6270  21.667   3.6270  -1.52  -0.57  -0.14 -0.13  -18.53860      7.668848 
1 1 1 -4  20 5  o 125.479 3.1641 122.391 246.900 246.900 149.520  11.215  167.989  11.215  -0.32  -0.74  0.17  -0.18  -7.359482      6.328190 
1 1 1 -4  20 6  o 116.169 4.0942 113.238 122.200 122.200 124.608  13.410  149.281  13.410  -0.32  0.51   0.04  0.08   -10.61960      8.188424 
1 1 1 -4  20 7  o 205.915 3.4883 200.724 118.400 118.400 456.815  20.283  400.214  20.283  -0.61  1.14   0.11  0.17   13.74371       6.976677 
1 1 1 -4  20 8  o 118.320 3.3204 114.934 69.900  69.900  127.853  11.072  155.294  11.072  0.53   1.46   0.29  -0.25  -11.59628      6.640779 
1 1 1 -4  20 9  o 68.976  3.7216 66.233  223.400 223.400 57.794   7.1586  39.325   7.1586  -1.01  -0.95  -0.01 -0.26  13.38821       7.443268 
1 1 1 -4  20 10 o 153.521 3.8809 149.679 58.000  58.000  232.130  16.847  245.397  16.847  0.19   0.30   0.07  -0.14  -4.320999      7.761713 
1 1 1 -4  20 11 o 89.728  3.1512 85.677  256.100 256.100 98.359   7.8745  65.668   7.8745  -0.68  -2.74  0.38  -0.20  18.21671       6.302358 
1 1 1 -4  20 12 o 86.645  3.0348 81.491  85.900  85.900  84.949   7.3972  66.957   7.3972  0.08   1.16   0.21  -0.03  10.38264       6.069501 
1 1 1 -4  20 13 o 97.778  3.0453 95.261  44.800  44.800  104.707  8.3994  88.528   8.3994  0.45   0.45   -0.00 -0.10  8.273026       6.090573 
1 1 1 -4  20 14 o 125.760 3.1711 122.460 257.800 257.800 149.949  11.263  169.850  11.263  -0.31  -1.42  0.55  -0.25  -7.912247      6.342137 
1 1 1 -4  20 15 o 224.018 5.5177 218.347 0.0000  0.0000  509.359  24.721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  20 16 o 42.598  8.4793 38.079  0.0000  0.0000  19.424   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  20 17 o 74.856  6.1204 72.827  0.0000  0.0000  57.269   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  20 18 o 59.985  5.8875 55.299  0.0000  0.0000  36.748   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  20 19 o 125.696 6.1698 122.513 0.0000  0.0000  161.785  15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  20 20 o 76.212  7.5144 73.239  0.0000  0.0000  60.323   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  20 21 o 51.237  10.045 47.921  0.0000  0.0000  28.825   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  20 22 o 54.831  10.875 45.858  0.0000  0.0000  33.455   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  20 23 o 45.518  12.856 42.323  0.0000  0.0000  24.196   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  20 24 o 138.977 7.8294 135.458 0.0000  0.0000  202.493  21.762  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  20 25 o 38.091  14.055 27.765  0.0000  0.0000  15.319   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  21 1  o 124.979 2.8257 121.814 0.0000  0.0000  156.821  7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  21 2  o 28.941  6.4348 22.031  0.0000  0.0000  8.8767   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  21 3  o 119.889 2.9656 116.852 0.0000  0.0000  144.365  7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  21 4  o 89.974  3.0234 87.202  0.0000  0.0000  81.322   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  21 5  o 74.352  3.4019 70.503  0.0000  0.0000  55.599   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  21 6  o 178.958 4.6802 174.425 0.0000  0.0000  323.712  16.751  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  21 7  o 33.699  6.6085 29.609  0.0000  0.0000  11.979   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  21 8  o 53.979  4.1554 50.979  0.0000  0.0000  29.398   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  21 9  o 75.077  5.5303 72.098  0.0000  0.0000  57.317   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  21 10 o 25.125  8.9132 22.013  0.0000  0.0000  5.8701   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  21 11 o 54.601  6.5554 51.001  0.0000  0.0000  30.591   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  21 12 o 34.449  8.2666 31.821  0.0000  0.0000  12.838   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  21 13 o 98.316  3.9319 95.827  0.0000  0.0000  97.596   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  21 14 o 164.988 4.8595 160.809 0.0000  0.0000  276.466  16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  21 15 o 31.913  8.7776 27.775  0.0000  0.0000  11.072   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  21 16 o 42.018  7.7886 38.905  0.0000  0.0000  18.899   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  21 17 o 89.793  4.7568 86.011  0.0000  0.0000  81.895   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  21 18 o 106.883 4.5321 104.170 0.0000  0.0000  116.017  9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  21 19 o 40.503  9.4193 34.146  0.0000  0.0000  18.183   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  21 20 o 93.433  5.1845 91.067  0.0000  0.0000  89.149   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  21 21 o 30.514  12.083 26.243  0.0000  0.0000  7.3495   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  21 22 o 56.515  11.901 51.601  0.0000  0.0000  36.891   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  22 1  f 54.677  8.6847 44.111  0.0000  0.0000  31.402   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  22 2  o 60.046  6.1994 55.202  0.0000  0.0000  36.986   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  22 3  o 73.381  4.9427 70.267  0.0000  0.0000  54.740   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  22 4  o 33.930  9.3922 25.127  0.0000  0.0000  12.599   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  22 5  o 90.981  4.5373 87.804  0.0000  0.0000  83.947   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  22 6  o 27.191  9.5129 22.037  0.0000  0.0000  7.2063   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  22 7  o 45.686  6.5288 43.139  0.0000  0.0000  21.476   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  22 8  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  22 9  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  22 10 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  22 11 o 49.733  9.5040 43.283  0.0000  0.0000  27.107   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  22 12 o 97.810  5.6599 95.334  0.0000  0.0000  98.073   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  22 13 o 63.222  7.6996 58.927  0.0000  0.0000  41.854   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  22 14 f 32.256  11.769 17.367  0.0000  0.0000  10.261   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  22 15 o 21.757  9.7365 16.674  0.0000  0.0000  -2.5294  8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  22 16 o 60.521  8.5558 55.243  0.0000  0.0000  38.847   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  22 17 o 62.008  9.1587 56.392  0.0000  0.0000  41.281   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  23 1  o 39.002  11.363 32.808  0.0000  0.0000  17.228   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  23 2  o 39.479  10.596 35.289  0.0000  0.0000  17.562   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  23 3  o 50.389  8.0031 44.811  0.0000  0.0000  26.678   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  23 4  o 67.305  5.8499 64.286  0.0000  0.0000  46.531   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  23 5  o 69.710  5.5111 65.952  0.0000  0.0000  49.776   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  23 6  o 79.759  4.9065 75.560  0.0000  0.0000  64.857   7.8267  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -4  23 7  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  23 8  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -4  23 9  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  0  1  o 200.546 3.0953 135.092 0.0000  0.0000  402.600  12.408  402.600  12.408  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  2  o 227.828 3.4057 134.853 0.0000  0.0000  519.572  15.510  519.572  15.510  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  3  o 330.162 4.8592 329.582 0.0000  0.0000  1091.35  32.071  1091.35  32.071  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  4  o 244.381 4.4754 224.271 0.0000  0.0000  598.031  21.858  598.031  21.858  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  5  o 293.201 4.3725 142.315 0.0000  0.0000  860.465  25.628  860.465  25.628  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  6  o 660.983 13.547 660.979 0.0000  0.0000  4383.46  178.918 4383.46  178.918 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  7  o 340.418 5.1266 332.034 0.0000  0.0000  1159.93  34.886  1159.93  34.886  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  8  o 57.291  2.2567 10.884  0.0000  0.0000  32.977   2.5771  32.977   2.5771  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  9  o 436.806 6.9417 434.289 0.0000  0.0000  1910.63  60.610  1910.63  60.610  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  10 o 71.765  2.7352 7.4525  0.0000  0.0000  51.733   3.9134  51.733   3.9134  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  11 o 100.988 2.1050 66.104  0.0000  0.0000  102.130  4.2474  102.130  4.2474  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  12 o 117.293 2.4640 2.4058  0.0000  0.0000  137.779  5.7746  137.779  5.7746  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  13 o 441.328 7.7859 441.328 0.0000  0.0000  1952.96  68.675  1952.96  68.675  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  14 o 328.428 6.0641 328.428 0.0000  0.0000  1080.76  39.802  1080.76  39.802  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  15 o 644.316 11.151 644.316 0.0000  0.0000  4164.79  143.602 4164.79  143.602 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  16 o 170.818 3.3135 170.268 0.0000  0.0000  292.167  11.311  292.167  11.311  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  17 o 88.983  2.7410 45.253  0.0000  0.0000  79.413   4.8679  79.413   4.8679  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  18 o 384.582 7.1036 384.582 0.0000  0.0000  1481.45  54.596  1481.45  54.596  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  19 o 273.080 5.1684 273.080 0.0000  0.0000  746.786  28.205  746.786  28.205  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  20 o 585.441 11.941 585.441 0.0000  0.0000  3438.38  139.688 3438.38  139.688 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  21 o 120.129 3.7024 117.769 0.0000  0.0000  144.747  8.8767  144.747  8.8767  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  22 o 58.263  4.4754 20.404  0.0000  0.0000  34.552   5.1542  34.552   5.1542  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  23 o 161.602 3.5180 128.364 0.0000  0.0000  261.576  11.358  261.576  11.358  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  24 o 190.901 5.7489 189.794 0.0000  0.0000  365.662  21.905  365.662  21.905  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  25 o 256.668 5.2856 256.011 0.0000  0.0000  660.024  27.107  660.024  27.107  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  26 o 662.590 11.904 662.590 0.0000  0.0000  4410.75  157.633 4410.75  157.633 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  27 o 296.401 5.4463 296.401 0.0000  0.0000  880.175  32.261  880.175  32.261  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  28 o 238.382 4.8292 238.382 0.0000  0.0000  569.444  23.003  569.444  23.003  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  29 o 69.424  5.0724 36.282  0.0000  0.0000  49.013   6.9677  49.013   6.9677  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  30 o 189.229 4.4948 189.229 0.0000  0.0000  359.028  16.990  359.028  16.990  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  31 o 23.366  12.597 1.9036  0.0000  0.0000  7.9222   8.0654  7.9222   8.0654  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  32 o 181.635 4.8422 181.388 0.0000  0.0000  331.062  17.562  331.062  17.562  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  33 o 69.146  7.3601 23.897  0.0000  0.0000  49.585   9.9743  49.585   9.9743  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  34 o 90.331  6.4863 89.822  0.0000  0.0000  83.088   11.597  83.088   11.597  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  35 o 17.187  10.954 0.4138  0.0000  0.0000  1.2408   8.0654  1.2408   8.0654  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  36 o 86.242  6.4351 85.829  0.0000  0.0000  75.834   10.977  75.834   10.977  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  37 o 128.046 6.0292 128.046 0.0000  0.0000  165.507  15.367  165.507  15.367  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  38 o 187.881 6.6095 187.881 0.0000  0.0000  355.544  24.769  355.544  24.769  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  39 o 161.228 6.1318 161.228 0.0000  0.0000  261.957  19.710  261.957  19.710  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  40 o 203.551 6.5563 203.551 0.0000  0.0000  417.538  26.630  417.538  26.630  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  41 f 104.914 8.3836 104.233 0.0000  0.0000  113.154  17.372  113.154  17.372  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  42 o 108.682 10.661 107.579 0.0000  0.0000  123.462  22.764  123.462  22.764  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  43 o 31.737  20.151 27.243  0.0000  0.0000  7.7790   27.060  7.7790   27.060  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  44 o 254.847 10.157 254.847 0.0000  0.0000  666.896  51.590  666.896  51.590  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -3  0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  0  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  0  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  1  1  o 382.975 3.4594 362.710 190.300 190.300 1376.79  37.416  1563.15  37.416  -5.80  -1.05  -2.16 -0.81  -24.33093      6.918724 
1 1 1 -3  1  2  o 351.675 2.6059 336.010 291.800 291.800 1067.49  25.723  1420.08  25.723  5.20   -13.02 1.93  1.84   -50.12949      5.211730 
1 1 1 -3  1  3  o 666.558 11.151 648.161 125.000 125.000 4488.98  210.225 4480.10  210.225 -0.01  0.01   0.02  0.07   0.6658325      22.30131 
1 1 1 -3  1  4  o 189.998 1.5485 175.581 310.800 310.800 283.433  8.1608  448.034  8.1608  7.31   -8.45  0.28  1.94   -43.31636      3.097088 
1 1 1 -3  1  5  o 840.611 20.759 819.319 0.0000  0.0000  7141.86  349.006 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  1  6  o 577.955 5.1821 545.189 244.100 244.100 3369.27  84.710  3319.07  84.710  -0.05  -0.11  0.03  -0.03  4.343384       10.36422 
1 1 1 -3  1  7  o 848.255 10.640 826.953 306.600 306.600 7395.80  255.228 7061.69  255.228 0.47   -0.63  0.06  0.19   19.69434       21.28019 
1 1 1 -3  1  8  o 739.969 8.1789 722.912 302.600 302.600 5630.58  171.139 5354.17  171.139 1.06   -1.66  0.37  0.81   18.67773       16.35774 
1 1 1 -3  1  9  o 401.750 3.1138 339.847 132.200 132.200 1554.66  35.364  1676.31  35.364  -2.76  3.05   0.16  1.65   -15.13983      6.227532 
1 1 1 -3  1  10 o 281.406 2.4732 259.898 117.100 117.100 695.054  19.567  895.829  19.567  -6.43  12.59  1.73  2.40   -35.67355      4.946431 
1 1 1 -3  1  11 o 217.922 1.9527 201.476 177.800 177.800 496.808  12.026  453.808  12.026  -3.15  0.12   -1.68 0.13   9.865784       3.905316 
1 1 1 -3  1  12 o 257.749 2.2519 236.002 180.100 180.100 661.408  16.417  667.994  16.417  -0.10  -0.00  -0.11 -0.00  -1.277588      4.503898 
1 1 1 -3  1  13 o 171.091 1.6887 160.752 321.100 321.100 208.172  7.8745  391.862  7.8745  28.52  -23.05 -1.52 7.06   -53.68187      3.377388 
1 1 1 -3  1  14 o 342.894 2.9286 334.227 69.300  69.300  1208.37  28.396  1145.52  28.396  1.05   2.78   1.61  -1.41  9.165009       5.857281 
1 1 1 -3  1  15 f 214.675 2.0587 204.499 96.100  96.100  527.876  12.408  398.639  12.408  -1.51  14.13  3.47  0.75   30.10054       4.117358 
1 1 1 -3  1  16 o 526.518 4.6404 513.678 269.900 269.900 2752.58  69.104  2798.97  69.104  -0.00  -0.61  0.64  -0.00  -4.405151      9.280885 
1 1 1 -3  1  17 o 346.184 3.1284 336.274 184.200 184.200 1096.03  30.543  1306.64  30.543  -6.84  -0.50  -1.08 -0.16  -30.41821      6.256810 
1 1 1 -3  1  18 o 122.147 1.4957 100.491 30.700  30.700  137.111  5.1542  161.832  5.1542  3.14   1.86   -0.87 -1.59  -10.11936      2.991442 
1 1 1 -3  1  19 o 385.506 3.5277 376.253 121.000 121.000 1403.33  38.418  1573.32  38.418  -3.82  6.35   1.28  2.41   -22.04807      7.055379 
1 1 1 -3  1  20 o 251.686 2.4895 243.635 72.200  72.200  572.880  17.658  697.535  17.658  2.50   7.79   1.76  -1.26  -24.76402      4.979000 
1 1 1 -3  1  21 o 285.753 2.7635 278.298 105.500 105.500 756.140  22.287  879.984  22.287  -1.80  6.48   1.75  1.05   -21.66980      5.526954 
1 1 1 -3  1  22 o 464.067 4.1487 452.765 141.100 141.100 2136.80  54.453  2174.69  54.453  -0.42  0.34   -0.11 0.52   -4.082703      8.297359 
1 1 1 -3  1  23 o 168.231 1.8403 157.669 172.000 172.000 307.248  8.7335  259.905  8.7335  -1.41  0.20   -0.17 0.05   14.07063       3.680506 
1 1 1 -3  1  24 o 120.931 1.6899 110.415 250.500 250.500 138.973  5.7746  153.767  5.7746  -0.39  -1.10  0.46  -0.38  -6.116928      3.379779 
1 1 1 -3  1  25 o 248.693 2.5005 242.156 133.100 133.100 658.306  17.562  580.563  17.562  -3.52  3.76   0.14  2.15   15.63022       5.000915 
1 1 1 -3  1  26 o 322.943 2.9840 313.944 309.900 309.900 1018.77  27.250  1069.35  27.250  1.64   -1.95  0.31  1.71   -7.832275      5.968004 
1 1 1 -3  1  27 o 156.635 1.9956 133.519 293.100 293.100 230.841  8.8290  260.526  8.8290  1.25   -2.93  0.90  0.94   -9.475677      3.991186 
1 1 1 -3  1  28 o 61.436  2.4785 54.026  295.800 295.800 34.648   4.2952  41.043   4.2952  0.19   -0.39  0.06  0.07   -5.204659      4.956950 
1 1 1 -3  1  29 o 229.834 2.3442 224.120 171.600 171.600 502.057  15.224  556.033  15.224  -3.42  0.51   -1.08 0.33   -11.74239      4.688396 
1 1 1 -3  1  30 o 126.212 2.2069 121.849 333.700 333.700 181.161  7.8267  139.116  7.8267  5.94   -2.94  -1.19 1.56   16.65649       4.413720 
1 1 1 -3  1  31 o 99.781  2.6718 84.556  311.700 311.700 100.077  7.5404  99.362   7.5404  0.07   -0.08  0.14  1.18   0.3587189      5.343587 
1 1 1 -3  1  32 o 114.276 2.4742 106.058 128.200 128.200 118.594  7.9699  143.554  7.9699  -1.50  1.90   0.17  0.69   -10.92080      4.948482 
1 1 1 -3  1  33 o 202.904 2.5448 197.355 226.300 226.300 418.206  14.604  406.657  14.604  -0.41  -0.43  0.03  -0.65  2.845993       5.089634 
1 1 1 -3  1  34 o 187.191 2.3289 182.827 4.0000  4.0000  329.630  12.313  372.916  12.313  2.86   0.20   -0.84 -0.12  -11.56195      4.657790 
1 1 1 -3  1  35 o 106.441 2.8209 102.524 350.800 350.800 100.411  8.4472  127.519  8.4472  1.72   -0.28  -0.29 0.10   -12.73349      5.641823 
1 1 1 -3  1  36 o 248.139 2.7223 241.410 333.500 333.500 587.722  19.090  647.138  19.090  2.66   -1.33  -0.58 0.78   -11.97240      5.444600 
1 1 1 -3  1  37 o 113.709 3.5405 109.434 227.900 227.900 108.668  11.263  152.812  11.263  -1.29  -1.42  0.02  -0.20  -19.41137      7.080979 
1 1 1 -3  1  38 o 43.594  12.731 33.474  0.0000  0.0000  19.901   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  1  39 o 99.278  4.1809 92.828  196.800 196.800 98.932   11.740  99.457   11.740  -0.02  -0.00  -0.10 -0.06  -0.2643890     8.361894 
1 1 1 -3  1  40 o 122.092 3.7604 117.834 165.300 165.300 145.415  12.981  154.626  12.981  -0.32  0.08   -0.17 0.09   -3.772041      7.520718 
1 1 1 -3  1  41 o 141.700 3.7985 138.115 38.500  38.500  184.358  15.176  221.106  15.176  0.27   0.21   -0.00 -0.02  -12.96663      7.597011 
1 1 1 -3  1  42 o 130.382 4.1460 127.155 337.200 337.200 201.491  15.129  144.413  15.129  1.67   -0.70  -0.13 0.13   21.88875       8.292010 
1 1 1 -3  1  43 o 32.575  12.950 29.139  0.0000  0.0000  6.8723   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  1  44 o 103.402 8.3538 100.027 0.0000  0.0000  110.147  17.276  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  1  45 o 106.842 11.033 104.136 0.0000  0.0000  121.076  23.576  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  1  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  1  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  2  1  o 304.135 2.7629 283.859 18.300  18.300  922.506  23.767  928.329  23.767  0.13   0.04   -0.59 -0.44  -0.9572144     5.525702 
1 1 1 -3  2  2  o 251.623 2.2641 225.072 114.600 114.600 728.269  15.988  545.009  15.988  -3.24  7.09   0.97  1.12   36.41573       4.528261 
1 1 1 -3  2  3  o 596.019 6.0695 581.101 207.200 207.200 3738.13  102.225 3384.50  102.225 -1.73  -0.89  -0.16 -0.22  29.66650       12.13908 
1 1 1 -3  2  4  o 455.826 3.3056 429.250 269.400 269.400 2092.84  42.618  2064.83  42.618  -0.00  -0.15  0.09  -0.00  3.072845       6.611228 
1 1 1 -3  2  5  o 587.007 5.2601 555.996 123.200 123.200 3321.50  87.287  3580.36  87.287  -1.05  1.61   0.17  0.38   -22.04877      10.52017 
1 1 1 -3  2  6  o 963.512 35.056 939.114 0.0000  0.0000  9510.79  675.534 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  2  7  o 222.110 1.9367 201.364 158.900 158.900 425.460  12.074  566.389  12.074  -10.72 4.15   -1.60 1.45   -31.72505      3.873466 
1 1 1 -3  2  8  o 356.765 2.7582 322.185 95.300  95.300  1235.43  27.823  1311.79  27.823  -0.11  1.21   0.26  0.05   -10.70154      5.516397 
1 1 1 -3  2  9  o 354.261 2.8992 325.293 57.100  57.100  1326.97  29.016  1186.52  29.016  1.90   2.94   0.27  -0.60  19.82321       5.798456 
1 1 1 -3  2  10 o 55.464  0.8231 13.073  305.200 305.200 28.539   1.2886  33.073   1.2886  1.58   -2.25  1.56  4.37   -4.087158      1.646120 
1 1 1 -3  2  11 o 557.522 4.6819 543.766 286.400 286.400 3114.95  73.829  3115.09  73.829  0.00   -0.00  0.33  0.21   -0.1287842E-01 9.363773 
1 1 1 -3  2  12 o 151.894 1.5233 145.143 140.100 140.100 280.284  6.4428  186.076  6.4428  -10.84 9.06   -0.55 3.06   31.01097       3.046614 
1 1 1 -3  2  13 o 198.335 1.8121 184.736 231.600 231.600 393.294  10.165  393.724  10.165  -0.00  -0.00  0.01  -0.04  -0.1082916     3.624131 
1 1 1 -3  2  14 o 343.276 2.9549 334.407 83.500  83.500  1147.72  28.682  1211.19  28.682  0.20   1.74   0.71  -0.16  -9.245148      5.909780 
1 1 1 -3  2  15 o 515.956 4.3539 503.048 195.800 195.800 2593.14  63.521  2738.65  63.521  -1.16  -0.33  -0.19 -0.12  -14.10110      8.707829 
1 1 1 -3  2  16 o 68.559  1.2985 55.549  304.800 304.800 56.696   2.4817  38.227   2.4817  3.33   -4.78  0.85  2.30   13.46952       2.596903 
1 1 1 -3  2  17 o 230.278 2.0958 221.646 354.300 354.300 539.091  13.649  521.767  13.649  0.34   -0.03  -0.13 0.03   3.761505       4.191594 
1 1 1 -3  2  18 o 181.640 1.9803 160.262 339.300 339.300 345.713  10.165  314.645  10.165  1.96   -0.74  -0.70 0.62   8.552185       3.960511 
1 1 1 -3  2  19 o 135.985 1.8162 126.256 70.700  70.700  170.041  6.9677  200.489  6.9677  1.34   3.82   1.53  -1.23  -11.19534      3.632357 
1 1 1 -3  2  20 o 574.005 5.0654 559.410 216.500 216.500 3243.38  82.229  3356.15  82.229  -0.32  -0.24  -0.02 -0.06  -9.823242      10.13072 
1 1 1 -3  2  21 o 778.193 6.8420 758.562 46.500  46.500  5742.97  150.426 6408.72  150.426 3.41   3.59   0.04  -0.81  -42.77545      13.68401 
1 1 1 -3  2  22 o 525.367 4.6668 512.190 111.800 111.800 2799.16  69.343  2728.53  69.343  -0.25  0.63   0.26  0.25   6.722107       9.333659 
1 1 1 -3  2  23 o 311.817 2.8909 302.649 327.300 327.300 939.735  25.485  1006.60  25.485  2.23   -1.43  -0.56 1.21   -10.72125      5.781719 
1 1 1 -3  2  24 o 452.237 4.1191 440.619 284.300 284.300 1947.91  52.640  2150.88  52.640  0.72   -2.82  0.45  0.25   -22.44067      8.238207 
1 1 1 -3  2  25 f 245.130 2.4308 234.941 266.900 266.900 581.566  16.847  621.177  16.847  -0.15  -2.68  2.14  -0.23  -8.079590      4.861586 
1 1 1 -3  2  26 o 253.053 2.4606 244.468 351.700 351.700 650.479  17.610  631.151  17.610  0.62   -0.09  -0.35 0.10   3.819016       4.921251 
1 1 1 -3  2  27 o 111.172 2.0101 104.597 5.0000  5.0000  152.669  6.2041  97.691   6.2041  11.34  0.99   -2.41 -0.43  24.72672       4.020186 
1 1 1 -3  2  28 o 183.532 2.1467 177.080 127.300 127.300 312.116  11.120  362.989  11.120  -3.24  4.26   0.48  1.74   -13.85968      4.293346 
1 1 1 -3  2  29 o 197.912 2.5164 191.357 314.800 314.800 407.086  14.079  377.402  14.079  2.18   -2.19  0.02  2.35   7.499390       5.032752 
1 1 1 -3  2  30 f 39.395  4.9808 23.576  47.200  47.200  11.072   5.2974  21.476   5.2974  0.66   0.71   0.01  -0.16  -13.73731      9.961514 
1 1 1 -3  2  31 o 210.671 2.3693 205.280 36.000  36.000  406.896  14.079  483.493  14.079  2.27   1.65   -0.10 -0.30  -18.17931      4.738626 
1 1 1 -3  2  32 o 177.286 2.3091 170.865 353.300 353.300 289.303  11.549  341.179  11.549  5.55   -0.65  -1.94 0.46   -14.63058      4.618192 
1 1 1 -3  2  33 o 98.468  2.3481 92.948  333.300 333.300 94.780   6.5382  99.457   6.5382  0.66   -0.33  -0.79 1.07   -2.374847      4.696143 
1 1 1 -3  2  34 o 161.809 2.4530 151.963 10.300  10.300  248.738  11.215  276.179  11.215  1.61   0.29   -0.50 -0.19  -8.479553      4.906089 
1 1 1 -3  2  35 o 282.811 3.0369 275.655 296.800 296.800 793.556  24.292  810.450  24.292  0.10   -0.20  0.06  0.08   -2.986847      6.073828 
1 1 1 -3  2  36 o 156.000 2.5863 151.816 172.400 172.400 235.137  11.406  252.699  11.406  -0.93  0.12   -0.40 0.11   -5.628983      5.172582 
1 1 1 -3  2  37 o 26.501  10.056 19.367  0.0000  0.0000  5.1065   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  2  38 o 59.430  7.8698 44.256  0.0000  0.0000  35.698   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  2  39 o 140.188 3.6018 135.988 176.400 176.400 188.271  14.269  206.932  14.269  -0.49  0.03   -0.12 0.02   -6.655365      7.203586 
1 1 1 -3  2  40 o 57.030  12.636 51.407  0.0000  0.0000  34.934   14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  2  41 o 129.223 7.0539 125.950 0.0000  0.0000  169.230  18.231  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  2  42 o 80.165  6.8759 74.566  0.0000  0.0000  65.239   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  2  43 o 33.319  13.446 13.745  0.0000  0.0000  6.4905   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  2  44 o 166.456 7.6121 162.242 0.0000  0.0000  284.101  25.341  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  2  45 f 95.213  12.330 89.785  0.0000  0.0000  97.453   23.480  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  2  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  2  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  3  1  o 638.305 22.434 615.777 0.0000  0.0000  4116.82  286.392 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  3  2  o 635.353 16.127 607.297 0.0000  0.0000  4058.07  204.927 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  3  3  o 389.274 3.0602 369.684 242.900 242.900 1526.93  33.693  1504.93  33.693  -0.36  -0.71  1.04  -1.44  2.825867       6.120403 
1 1 1 -3  3  4  o 584.634 6.4032 554.591 207.300 207.300 3329.23  105.852 3519.27  105.852 -1.27  -0.66  -0.24 -0.34  -16.25269      12.80637 
1 1 1 -3  3  5  o 427.163 3.2778 396.598 215.400 215.400 1919.99  39.563  1733.43  39.563  -2.49  -1.77  -0.15 -0.43  21.83630       6.555547 
1 1 1 -3  3  6  o 190.739 1.6813 101.048 20.500  20.500  374.825  9.0676  353.063  9.0676  1.12   0.42   -0.51 -0.45  5.704712       3.362663 
1 1 1 -3  3  7  o 483.597 3.7977 446.798 53.400  53.400  2418.80  51.924  2263.94  51.924  1.62   2.18   0.23  -0.75  16.01172       7.595321 
1 1 1 -3  3  8  o 353.012 3.0117 290.228 25.700  25.700  1222.12  30.066  1272.23  30.066  0.17   0.08   -0.01 -0.01  -7.097504      6.023365 
1 1 1 -3  3  9  o 513.636 4.0677 500.318 249.500 249.500 2506.56  59.035  2781.26  59.035  -1.77  -4.73  0.79  -0.69  -26.74069      8.135386 
1 1 1 -3  3  10 o 265.651 2.2227 256.314 223.700 223.700 767.117  16.656  647.520  16.656  -5.06  -4.85  -0.07 -1.71  22.51007       4.445348 
1 1 1 -3  3  11 o 296.640 2.5781 279.485 325.200 325.200 847.341  21.619  914.537  21.619  2.15   -1.50  -0.36 0.97   -11.32614      5.156187 
1 1 1 -3  3  12 o 225.823 1.9808 217.027 80.300  80.300  494.087  12.647  526.540  12.647  0.38   2.22   1.46  -0.51  -7.185364      3.961553 
1 1 1 -3  3  13 o 184.692 1.9096 170.909 330.100 330.100 334.594  9.9743  347.909  9.9743  0.48   -0.28  -0.18 0.31   -3.604660      3.819296 
1 1 1 -3  3  14 o 111.311 1.3491 103.160 344.500 344.500 123.939  4.2474  123.892  4.2474  0.01   -0.00  -1.57 0.95   0.2143860E-01  2.698215 
1 1 1 -3  3  15 o 436.191 3.7496 424.598 7.2000  7.2000  1961.32  46.245  1847.83  46.245  2.08   0.26   -0.65 -0.17  13.00897       7.499201 
1 1 1 -3  3  16 o 563.412 4.7472 549.127 41.500  41.500  3229.39  75.643  3126.79  75.643  0.35   0.31   -0.01 -0.09  9.105835       9.494419 
1 1 1 -3  3  17 o 198.910 1.8664 190.866 142.900 142.900 388.665  10.499  402.839  10.499  -0.75  0.56   -0.29 1.00   -3.562912      3.732849 
1 1 1 -3  3  18 o 390.490 3.4719 380.137 175.600 175.600 1588.40  38.322  1464.41  38.322  -4.79  0.37   -2.15 0.33   15.87585       6.943810 
1 1 1 -3  3  19 o 541.152 5.7778 527.789 61.700  61.700  2903.39  88.433  2964.43  88.433  0.24   0.46   0.22  -0.33  -5.639771      11.55570 
1 1 1 -3  3  20 o 189.985 1.9210 180.482 345.800 345.800 316.745  10.261  408.184  10.261  7.59   -1.93  -1.61 0.87   -24.06485      3.841988 
1 1 1 -3  3  21 o 411.855 3.7084 401.397 1.7000  1.7000  1658.17  43.190  1737.40  43.190  0.64   0.02   -0.12 -0.01  -9.617706      7.416778 
1 1 1 -3  3  22 o 573.251 5.6969 559.248 219.700 219.700 3209.11  92.346  3378.44  92.346  -1.40  -1.16  -0.13 -0.68  -14.76880      11.39375 
1 1 1 -3  3  23 o 412.200 3.6760 402.258 246.600 246.600 1682.80  42.856  1719.07  42.856  -0.25  -0.59  0.39  -0.41  -4.399597      7.352060 
1 1 1 -3  3  24 o 313.909 2.9890 303.031 17.800  17.800  1058.57  26.487  916.302  26.487  6.75   2.17   -1.79 -1.29  22.66034       5.978075 
1 1 1 -3  3  25 o 112.346 1.8400 91.644  233.900 233.900 113.249  5.8223  139.975  5.8223  -1.63  -2.24  0.18  -0.56  -11.89429      3.680033 
1 1 1 -3  3  26 o 329.590 3.4471 321.100 271.700 271.700 1128.63  32.118  1047.59  32.118  0.04   -1.40  0.25  0.02   12.29337       6.894300 
1 1 1 -3  3  27 o 337.172 3.5783 328.627 61.900  61.900  1124.90  34.123  1153.01  34.123  0.14   0.27   0.06  -0.09  -4.168396      7.156512 
1 1 1 -3  3  28 o 196.830 2.2159 190.918 42.700  42.700  360.412  12.313  416.011  12.313  4.59   4.23   -0.20 -2.42  -14.12350      4.431899 
1 1 1 -3  3  29 o 61.299  2.7007 45.907  223.400 223.400 39.754   4.6770  35.554   4.6770  -0.46  -0.44  -0.03 -0.51  3.425579       5.401330 
1 1 1 -3  3  30 o 218.007 2.3082 211.855 214.800 214.800 497.667  14.222  454.476  14.222  -1.67  -1.16  -0.19 -0.51  9.905716       4.616410 
1 1 1 -3  3  31 o 34.523  5.2414 12.134  15.800  15.800  11.883   4.9633  13.029   4.9633  0.12   0.03   -0.16 -0.10  -1.645172      10.48283 
1 1 1 -3  3  32 o 195.423 2.4388 190.442 62.000  62.000  408.041  13.458  357.740  13.458  0.52   0.97   0.06  -0.09  12.86981       4.877553 
1 1 1 -3  3  33 o 169.096 2.4248 164.807 147.400 147.400 288.158  11.597  284.626  11.597  -0.05  0.03   -0.02 0.04   1.044250       4.849557 
1 1 1 -3  3  34 o 208.056 2.4919 203.198 232.100 232.100 412.813  14.651  455.049  14.651  -1.45  -1.86  0.19  -0.76  -10.15010      4.983886 
1 1 1 -3  3  35 o 98.531  2.6892 95.444  22.600  22.600  110.624  7.4450  84.806   7.4450  2.94   1.22   -0.65 -0.65  13.10182       5.378429 
1 1 1 -3  3  36 o 226.788 3.0807 221.384 232.300 232.300 504.300  19.758  527.351  19.758  -0.62  -0.80  0.18  -0.69  -5.082016      6.161481 
1 1 1 -3  3  37 o 184.708 2.9673 179.757 16.000  16.000  370.912  15.463  314.502  15.463  3.60   1.03   -0.88 -0.55  15.27005       5.934664 
1 1 1 -3  3  38 o 139.882 3.2044 134.829 310.200 310.200 180.827  12.647  212.611  12.647  0.18   -0.22  0.00  0.01   -11.36113      6.408884 
1 1 1 -3  3  39 o 110.777 4.4377 106.490 40.400  40.400  95.734   13.601  155.151  13.601  1.09   0.93   -0.01 -0.08  -26.81796      8.875335 
1 1 1 -3  3  40 o 174.705 3.3040 170.597 43.500  43.500  279.234  16.274  335.643  16.274  2.28   2.16   -0.04 -0.80  -16.14436      6.607906 
1 1 1 -3  3  41 o 70.352  10.006 62.627  0.0000  0.0000  50.874   14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  3  42 o 58.341  10.439 53.855  0.0000  0.0000  36.270   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  3  43 o 76.922  8.7170 72.498  0.0000  0.0000  60.991   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  3  44 o 103.355 9.9969 100.738 0.0000  0.0000  111.674  20.665  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  3  45 o 72.025  15.362 67.723  0.0000  0.0000  59.703   21.476  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  3  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  3  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  4  1  o 307.903 3.0365 271.088 120.300 120.300 970.803  26.439  926.372  26.439  -0.21  0.36   0.04  0.06   7.215149       6.073068 
1 1 1 -3  4  2  o 163.701 1.6815 150.259 258.900 258.900 210.559  7.6359  332.398  7.6359  -3.72  -18.96 3.86  -1.58  -37.21408      3.362996 
1 1 1 -3  4  3  o 322.657 3.0404 288.589 273.700 273.700 997.052  27.728  1087.11  27.728  0.12   -1.83  0.37  0.05   -13.95526      6.080820 
1 1 1 -3  4  4  o 280.408 2.4676 232.570 31.000  31.000  805.201  19.567  768.167  19.567  1.23   0.74   -0.42 -0.78  6.603607       4.935224 
1 1 1 -3  4  5  o 414.900 3.1762 381.871 348.900 348.900 1728.52  37.273  1716.78  37.273  0.11   -0.02  -0.14 0.06   1.414795       6.352313 
1 1 1 -3  4  6  o 323.190 2.6122 314.051 118.800 118.800 958.299  23.814  1135.64  23.814  -4.31  7.85   1.12  1.75   -27.43631      5.224439 
1 1 1 -3  4  7  f 125.253 1.1856 112.877 103.600 103.600 154.006  4.1997  159.828  4.1997  -0.11  0.44   0.48  0.24   -2.324234      2.371225 
1 1 1 -3  4  8  o 316.832 2.6277 307.867 22.500  22.500  957.154  23.528  1052.98  23.528  1.63   0.68   -0.19 -0.19  -15.12317      5.255474 
1 1 1 -3  4  9  o 200.432 1.8019 187.984 32.500  32.500  392.149  10.213  411.716  10.213  0.73   0.47   -0.21 -0.46  -4.881165      3.603839 
1 1 1 -3  4  10 o 182.745 1.6987 172.424 125.000 125.000 407.325  8.6381  268.066  8.6381  -12.49 17.82  1.73  4.77   38.10201       3.397418 
1 1 1 -3  4  11 o 201.607 1.7576 180.211 248.300 248.300 408.709  10.022  404.462  10.022  -0.05  -0.12  0.16  -0.15  1.053406       3.515132 
1 1 1 -3  4  12 o 435.392 3.6616 423.217 110.900 110.900 1990.95  45.052  1806.69  45.052  -1.55  4.04   0.78  0.70   21.16058       7.323173 
1 1 1 -3  4  13 o 139.575 1.3891 131.797 325.700 325.700 224.112  5.4405  167.607  5.4405  4.70   -3.20  -0.39 1.00   20.24196       2.778108 
1 1 1 -3  4  14 o 521.292 4.3762 507.847 106.700 106.700 2598.58  64.475  2844.98  64.475  -0.68  2.27   0.26  0.17   -23.63351      8.752485 
1 1 1 -3  4  15 o 366.025 3.3498 356.575 205.300 205.300 1274.81  34.648  1407.81  34.648  -1.36  -0.64  -0.10 -0.12  -18.16913      6.699621 
1 1 1 -3  4  16 o 725.234 6.0919 706.829 264.200 264.200 5375.54  124.942 5163.89  124.942 -0.14  -1.32  0.40  -0.08  14.59235       12.18372 
1 1 1 -3  4  17 o 141.771 1.6497 117.940 304.700 304.700 179.777  6.5859  223.444  6.5859  2.14   -3.10  0.31  0.81   -15.40076      3.299423 
1 1 1 -3  4  18 o 527.035 4.4573 513.705 104.500 104.500 2646.21  66.384  2918.47  66.384  -0.16  0.61   0.02  0.01   -25.82990      8.914586 
1 1 1 -3  4  19 o 699.044 5.8742 681.304 332.000 332.000 4591.25  115.969 5210.52  115.969 1.25   -0.67  -0.03 0.04   -44.29388      11.74840 
1 1 1 -3  4  20 o 457.485 3.9432 445.982 206.900 206.900 2058.05  51.017  2131.69  51.017  -1.06  -0.54  -0.37 -0.51  -8.048187      7.886311 
1 1 1 -3  4  21 o 254.364 2.6291 245.996 200.800 200.800 616.738  18.899  678.589  18.899  -0.29  -0.11  -0.01 -0.01  -12.15784      5.258162 
1 1 1 -3  4  22 o 67.053  2.1713 44.614  33.900  33.900  49.299   4.1043  40.852   4.1043  1.17   0.79   -0.34 -0.85  6.298904       4.342529 
1 1 1 -3  4  23 o 167.493 1.8035 153.834 114.000 114.000 285.915  8.5426  275.368  8.5426  -0.25  0.56   0.42  0.47   3.148499       3.606927 
1 1 1 -3  4  24 o 236.325 2.3783 227.449 198.200 198.200 574.693  15.892  543.100  15.892  -0.48  -0.16  -0.09 -0.07  6.684296       4.756506 
1 1 1 -3  4  25 o 152.587 1.8475 146.221 152.000 152.000 241.245  7.9699  224.733  7.9699  -1.41  0.75   -0.53 0.79   5.410843       3.695094 
1 1 1 -3  4  26 o 126.300 1.8570 120.655 52.900  52.900  158.348  6.6336  160.830  6.6336  0.31   0.41   0.81  -2.85  -0.9824371     3.714016 
1 1 1 -3  4  27 o 199.107 2.4325 194.315 267.900 267.900 404.605  13.697  389.047  13.697  -0.04  -1.23  1.33  -0.10  3.906967       4.864983 
1 1 1 -3  4  28 o 382.741 3.5117 372.799 68.500  68.500  1403.99  37.988  1533.18  37.988  1.17   2.97   0.52  -0.48  -16.87683      7.023393 
1 1 1 -3  4  29 o 60.126  3.0773 56.528  303.700 303.700 40.947   5.2019  31.784   5.2019  1.30   -1.95  0.62  1.49   7.619823       6.154638 
1 1 1 -3  4  30 o 105.521 2.9271 95.098  83.400  83.400  114.824  8.7335  108.334  8.7335  0.07   0.61   0.61  -0.14  3.075447       5.854296 
1 1 1 -3  4  31 o 95.784  2.6369 90.489  215.100 215.100 76.645   7.0632  108.525  7.0632  -3.13  -2.20  -0.27 -0.76  -16.64153      5.273705 
1 1 1 -3  4  32 o 76.184  2.8392 72.134  83.100  83.100  61.898   6.1087  54.549   6.1087  0.21   1.77   2.16  -0.53  4.823524       5.678342 
1 1 1 -3  4  33 o 153.393 2.2222 148.802 73.400  73.400  239.145  9.6403  232.130  9.6403  0.25   0.83   1.60  -1.04  2.286758       4.444302 
1 1 1 -3  4  34 o 136.107 2.6955 131.233 230.600 230.600 161.880  10.308  211.036  10.308  -1.00  -1.22  0.02  -0.12  -18.05781      5.390949 
1 1 1 -3  4  35 o 102.811 3.0527 96.437  116.300 116.300 107.236  8.8767  104.754  8.8767  -0.02  0.05   0.02  0.03   1.206894       6.105434 
1 1 1 -3  4  36 o 204.214 3.2986 199.053 89.400  89.400  351.106  18.851  491.653  18.851  0.07   6.94   0.78  -0.02  -34.41183      6.597277 
1 1 1 -3  4  37 o 215.835 2.6826 209.792 52.800  52.800  423.885  16.322  512.032  16.322  3.06   4.03   0.29  -1.04  -20.41991      5.365201 
1 1 1 -3  4  38 o 71.481  7.6445 56.397  0.0000  0.0000  51.637   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  4  39 o 140.693 3.7489 136.755 44.700  44.700  176.674  14.842  222.919  14.842  2.02   1.99   -0.01 -0.72  -16.43463      7.497822 
1 1 1 -3  4  40 o 78.139  7.7261 69.280  0.0000  0.0000  61.994   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  4  41 o 207.554 3.1709 202.302 273.500 273.500 425.651  18.612  441.114  18.612  0.00   -0.03  0.00  0.00   -3.724945      6.341730 
1 1 1 -3  4  42 o 39.250  13.203 29.333  0.0000  0.0000  15.701   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  4  43 o 186.952 6.1138 182.218 0.0000  0.0000  355.067  22.860  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  4  44 o 59.730  16.975 56.576  0.0000  0.0000  42.140   21.237  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  4  45 o 95.964  11.836 93.176  0.0000  0.0000  99.362   22.717  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  4  46 o 48.745  17.942 46.101  0.0000  0.0000  27.012   23.003  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  4  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  4  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  4  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  5  1  o 233.371 2.3643 220.655 35.000  35.000  548.779  15.606  541.000  15.606  0.29   0.21   -0.29 -0.80  1.666656       4.728592 
1 1 1 -3  5  2  o 107.742 1.2381 60.438  17.400  17.400  121.458  3.7702  110.863  3.7702  3.43   1.07   -6.06 -4.20  4.916702       2.476293 
1 1 1 -3  5  3  o 451.887 4.2272 440.271 45.600  45.600  2013.53  54.024  2077.38  54.024  0.82   0.83   0.02  -0.83  -7.065369      8.454325 
1 1 1 -3  5  4  o 166.900 1.7397 159.710 140.600 140.600 220.915  8.0654  343.041  8.0654  -12.50 10.25  -0.60 3.01   -36.58665      3.479335 
1 1 1 -3  5  5  o 74.413  0.9636 63.254  33.600  33.600  39.611   1.9567  73.781   1.9567  10.52  6.99   -1.50 -3.57  -22.95986      1.927187 
1 1 1 -3  5  6  f 177.593 1.5351 164.583 237.100 237.100 346.954  7.6836  285.485  7.6836  -2.61  -4.04  0.48  -1.06  17.30605       3.070222 
1 1 1 -3  5  7  o 175.314 1.5882 167.548 283.900 283.900 302.237  7.8745  312.688  7.8745  0.15   -0.62  0.62  0.33   -2.980820      3.176406 
1 1 1 -3  5  8  o 207.852 1.8025 202.728 170.500 170.500 441.591  10.595  422.883  10.595  -2.13  0.36   -3.26 1.12   4.500290       3.604944 
1 1 1 -3  5  9  o 224.533 1.9610 216.094 245.500 245.500 420.401  12.313  595.930  12.313  -7.25  -15.93 2.05  -2.35  -39.08755      3.921962 
1 1 1 -3  5  10 o 218.658 1.9212 213.273 1.3000  1.3000  430.614  11.836  528.401  11.836  9.54   0.22   -2.80 -0.13  -22.36064      3.842494 
1 1 1 -3  5  11 o 306.617 2.7298 295.449 222.100 222.100 924.845  23.671  956.534  23.671  -0.40  -0.36  -0.02 -0.21  -5.167480      5.459519 
1 1 1 -3  5  12 o 307.185 2.7464 299.120 90.500  90.500  848.820  23.767  1044.35  23.767  -0.05  5.57   0.59  0.01   -31.82532      5.492880 
1 1 1 -3  5  13 o 252.551 2.2804 242.467 309.000 309.000 670.714  16.274  606.096  16.274  1.55   -1.91  0.13  0.61   12.79311       4.560841 
1 1 1 -3  5  14 o 229.723 2.3267 213.542 349.900 349.900 594.308  15.033  465.358  15.033  9.94   -1.77  -2.08 0.77   28.06651       4.653302 
1 1 1 -3  5  15 o 223.090 2.2490 216.801 157.900 157.900 469.987  14.174  526.444  14.174  -3.23  1.31   -0.91 0.89   -12.65353      4.498041 
1 1 1 -3  5  16 o 634.270 5.3259 618.574 224.200 224.200 3991.17  95.544  4066.95  95.544  -0.45  -0.44  -0.01 -0.44  -5.974243      10.65190 
1 1 1 -3  5  17 f 223.415 2.3122 210.701 145.800 145.800 481.106  14.604  517.806  14.604  -0.73  0.50   -0.08 0.21   -8.213409      4.624369 
1 1 1 -3  5  18 o 275.983 2.5273 268.647 319.100 319.100 724.977  19.710  799.808  19.710  2.82   -2.45  -0.21 1.50   -13.55725      5.054570 
1 1 1 -3  5  19 o 254.395 2.3157 245.333 198.300 198.300 668.089  16.656  626.951  16.656  -1.48  -0.49  -0.57 -0.42  8.085510       4.631319 
1 1 1 -3  5  20 f 162.873 1.9934 149.563 146.100 146.100 285.915  9.1630  245.540  9.1630  -2.72  1.83   -0.46 1.14   12.39449       3.986734 
1 1 1 -3  5  21 o 146.945 1.8066 124.267 179.300 179.300 232.512  7.4927  200.059  7.4927  -2.89  0.04   -1.16 0.03   11.04234       3.613154 
1 1 1 -3  5  22 o 464.177 3.9890 452.329 7.8000  7.8000  2223.70  52.353  2092.37  52.353  1.02   0.14   -0.15 -0.04  14.14728       7.978058 
1 1 1 -3  5  23 o 133.458 2.0355 108.138 13.400  13.400  178.011  7.6836  178.345  7.6836  0.01   0.00   -0.12 -0.06  -0.1251526     4.071019 
1 1 1 -3  5  24 o 333.156 3.0790 322.909 130.400 130.400 1040.39  28.969  1184.08  28.969  -4.35  5.11   0.26  1.62   -21.56604      6.158083 
1 1 1 -3  5  25 o 279.453 2.9951 272.741 125.600 125.600 768.119  23.671  795.560  23.671  -0.46  0.64   0.14  0.40   -4.909821      5.990266 
1 1 1 -3  5  26 f 117.190 1.9907 86.125  270.500 270.500 147.324  6.5859  127.853  6.5859  0.03   -3.64  2.20  0.04   8.307617       3.981336 
1 1 1 -3  5  27 o 346.085 3.1859 336.858 2.7000  2.7000  1251.90  31.164  1148.57  31.164  2.91   0.13   -0.67 -0.06  14.92734       6.371712 
1 1 1 -3  5  28 o 68.233  2.5067 60.562  146.000 146.000 55.885   4.7724  38.179   4.7724  -0.82  0.55   -0.03 0.07   12.97443       5.013336 
1 1 1 -3  5  29 o 326.422 2.9747 317.304 241.800 241.800 981.302  27.394  1157.50  27.394  -4.32  -8.05  1.04  -1.56  -26.98920      5.949344 
1 1 1 -3  5  30 o 177.421 2.1404 172.926 84.700  84.700  323.808  10.738  306.532  10.738  0.18   1.90   1.94  -0.37  4.868698       4.280778 
1 1 1 -3  5  31 o 91.533  2.5405 85.687  292.500 292.500 65.430   6.4428  104.707  6.4428  2.23   -5.39  0.77  0.77   -21.45503      5.080974 
1 1 1 -3  5  32 o 129.946 2.3920 124.709 90.300  90.300  178.679  8.7812  159.828  8.7812  -0.00  0.86   0.20  0.00   7.253395       4.783931 
1 1 1 -3  5  33 o 101.330 2.6894 93.850  34.600  34.600  87.287   7.6359  119.787  7.6359  4.16   2.88   -0.55 -1.45  -16.03682      5.378851 
1 1 1 -3  5  34 o 169.240 2.5459 164.973 253.300 253.300 304.718  12.170  269.737  12.170  -0.72  -2.40  0.73  -0.48  10.33496       5.091765 
1 1 1 -3  5  35 o 80.226  3.5144 74.430  77.700  77.700  47.438   7.7313  84.376   7.7313  1.30   5.99   1.33  -0.61  -23.02148      7.028794 
1 1 1 -3  5  36 o 185.265 2.7274 180.412 84.700  84.700  305.864  14.222  384.465  14.222  0.33   3.57   0.44  -0.08  -21.21329      5.454838 
1 1 1 -3  5  37 o 51.363  9.7376 33.915  0.0000  0.0000  27.680   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  5  38 o 122.474 3.6550 118.953 242.400 242.400 142.695  12.647  159.112  12.647  -0.20  -0.38  0.05  -0.08  -6.702301      7.309943 
1 1 1 -3  5  39 o 121.930 3.3932 118.557 235.300 235.300 132.912  11.645  166.987  11.645  -1.10  -1.59  0.15  -0.39  -13.97314      6.786415 
1 1 1 -3  5  40 o 194.076 3.0871 189.123 259.900 259.900 369.050  16.942  388.331  16.942  -0.12  -0.65  0.33  -0.12  -4.967270      6.174278 
1 1 1 -3  5  41 o 107.771 6.2218 105.041 0.0000  0.0000  117.640  13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  5  42 o 99.966  8.0204 97.251  0.0000  0.0000  102.464  16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  5  43 o 120.606 8.4483 117.553 0.0000  0.0000  150.044  20.378  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  5  44 o 113.613 10.228 110.737 0.0000  0.0000  135.727  23.242  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  5  45 f 42.036  16.651 34.285  0.0000  0.0000  15.892   20.760  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  5  46 o 47.769  15.203 43.483  0.0000  0.0000  26.916   16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  5  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  5  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  6  1  o 400.196 3.9936 390.811 309.600 309.600 1643.38  45.195  1566.16  45.195  0.91   -1.09  0.12  0.61   9.647461       7.987194 
1 1 1 -3  6  2  o 128.085 1.4096 106.749 323.900 323.900 162.835  5.1065  165.364  5.1065  0.09   -0.07  -0.06 0.18   -0.9873810     2.819139 
1 1 1 -3  6  3  o 631.720 7.3750 616.198 199.900 199.900 4151.42  131.719 3883.17  131.719 -1.79  -0.64  -0.41 -0.34  21.23224       14.74997 
1 1 1 -3  6  4  o 291.884 2.8300 285.053 216.200 216.200 900.553  23.337  806.251  23.337  -3.20  -2.35  -0.36 -1.14  16.15411       5.660040 
1 1 1 -3  6  5  o 187.192 1.9513 176.202 349.400 349.400 304.718  10.261  399.594  10.261  10.43  -1.96  -2.53 0.98   -25.34175      3.902663 
1 1 1 -3  6  6  o 224.915 2.0648 216.941 75.100  75.100  452.186  13.076  563.001  13.076  1.74   6.52   1.04  -0.60  -24.63487      4.129605 
1 1 1 -3  6  7  o 164.271 1.4149 155.136 320.100 320.100 238.239  6.5382  303.525  6.5382  4.97   -4.17  -0.26 1.44   -19.87157      2.829870 
1 1 1 -3  6  8  o 154.070 1.4460 132.879 226.600 226.600 231.223  6.2996  243.679  6.2996  -0.36  -0.39  0.01  -0.24  -4.042328      2.891957 
1 1 1 -3  6  9  f 424.702 4.1841 413.945 299.100 299.100 1768.37  50.253  1843.53  50.253  0.07   -0.12  0.00  0.01   -8.849182      8.368294 
1 1 1 -3  6  10 o 355.060 2.9471 342.459 55.000  55.000  1352.41  29.541  1173.39  29.541  4.82   6.89   0.78  -2.13  25.20883       5.894296 
1 1 1 -3  6  11 o 211.347 1.9421 202.329 136.500 136.500 395.585  11.549  501.055  11.549  -7.62  7.22   -0.15 2.73   -24.95187      3.884297 
1 1 1 -3  6  12 o 813.310 6.7301 793.231 198.400 198.400 6613.60  154.817 6645.00  154.817 -0.22  -0.07  -0.65 -0.49  -1.930481      13.46010 
1 1 1 -3  6  13 o 743.659 6.4959 724.315 143.900 143.900 5209.85  136.443 5883.90  136.443 -5.15  3.75   -0.33 1.02   -45.32019      12.99175 
1 1 1 -3  6  14 o 81.773  1.4015 67.388  131.400 131.400 54.740   3.1975  80.224   3.1975  -2.24  2.54   0.08  0.64   -15.58257      2.802919 
1 1 1 -3  6  15 o 729.806 6.6656 711.275 299.200 299.200 5293.60  137.589 5384.47  137.589 0.11   -0.20  0.04  0.07   -6.225403      13.33127 
1 1 1 -3  6  16 o 333.977 2.8951 325.440 191.300 191.300 1227.51  27.250  1009.65  27.250  -10.52 -2.10  -2.20 -0.91  32.61612       5.790239 
1 1 1 -3  6  17 o 443.291 3.8106 434.681 145.300 145.300 2001.55  47.772  1932.01  47.772  -2.04  1.41   -0.99 2.64   7.842926       7.621126 
1 1 1 -3  6  18 o 419.077 4.1068 410.241 178.800 178.800 1760.92  48.679  1754.96  48.679  -0.18  0.00   -1.87 0.08   0.7117310      8.213527 
1 1 1 -3  6  19 o 87.133  2.2476 58.001  171.400 171.400 78.983   5.5360  72.970   5.5360  -0.52  0.08   -0.41 0.13   3.450607       4.495243 
1 1 1 -3  6  20 o 274.874 2.4883 265.705 137.700 137.700 719.727  19.328  792.983  19.328  -1.00  0.91   -0.02 0.20   -13.32550      4.976536 
1 1 1 -3  6  21 o 573.943 4.9030 559.912 326.300 326.300 3416.90  79.556  3187.01  79.556  2.57   -1.72  -0.34 0.83   20.02698       9.805905 
1 1 1 -3  6  22 o 45.809  2.3059 27.304  158.300 158.300 15.844   2.9112  26.869   2.9112  -4.05  1.61   -1.78 1.68   -12.03281      4.611796 
1 1 1 -3  6  23 o 188.220 2.0444 181.072 1.8000  1.8000  394.869  10.833  316.172  10.833  8.35   0.26   -1.86 -0.12  20.90558       4.088769 
1 1 1 -3  6  24 o 83.299  1.8056 73.683  337.900 337.900 73.972   4.2474  65.000   4.2474  1.30   -0.53  -0.52 0.51   5.385529       3.611235 
1 1 1 -3  6  25 o 123.979 1.6879 106.175 89.800  89.800  157.108  5.9178  150.474  5.9178  0.00   0.97   1.37  -0.01  2.675323       3.375762 
1 1 1 -3  6  26 f 200.762 2.3619 195.977 325.100 325.100 396.683  13.410  410.189  13.410  0.48   -0.34  -0.14 0.38   -3.363678      4.723830 
1 1 1 -3  6  27 o 105.344 1.9062 93.515  320.900 320.900 109.431  5.6792  112.677  5.6792  0.26   -0.21  -0.11 0.52   -1.540314      3.812373 
1 1 1 -3  6  28 o 124.503 2.0380 113.831 313.700 313.700 142.647  7.1586  168.180  7.1586  2.38   -2.49  0.06  1.31   -10.25374      4.076052 
1 1 1 -3  6  29 o 86.154  2.2727 19.269  236.500 236.500 76.740   5.5360  71.920   5.5360  -0.39  -0.58  0.31  -0.73  2.797401       4.545465 
1 1 1 -3  6  30 o 224.685 2.3956 219.426 132.400 132.400 507.498  15.224  503.632  15.224  -0.13  0.14   0.07  0.73   0.8602448      4.791178 
1 1 1 -3  6  31 o 139.967 2.1116 134.645 250.600 250.600 205.977  8.3517  186.553  8.3517  -0.68  -1.94  0.88  -0.71  6.938644       4.223122 
1 1 1 -3  6  32 o 53.588  3.8714 37.088  56.000  56.000  22.001   5.7269  36.604   5.7269  0.23   0.35   0.01  -0.02  -13.62576      7.742729 
1 1 1 -3  6  33 f 116.579 2.7096 113.028 296.600 296.600 143.745  8.9244  128.855  8.9244  0.33   -0.67  0.13  0.17   6.386185       5.419157 
1 1 1 -3  6  34 o 124.786 2.9273 118.190 129.400 129.400 129.953  10.213  184.645  10.213  -2.98  3.63   0.15  0.76   -21.91425      5.854640 
1 1 1 -3  6  35 o 62.996  4.6073 56.990  206.500 206.500 35.125   8.1608  45.099   8.1608  -0.62  -0.31  -0.14 -0.18  -7.916615      9.214633 
1 1 1 -3  6  36 f 96.752  3.3547 89.417  160.400 160.400 77.743   9.0676  111.722  9.0676  -1.81  0.64   -0.20 0.16   -17.56011      6.709470 
1 1 1 -3  6  37 o 39.413  12.726 25.740  0.0000  0.0000  15.653   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  6  38 o 84.656  6.8213 65.625  0.0000  0.0000  72.397   11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  6  39 f 94.568  6.5353 88.610  0.0000  0.0000  90.437   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  6  40 o 123.421 3.9927 120.331 138.800 138.800 157.155  13.935  150.474  13.935  -0.16  0.14   -0.02 0.15   2.706749       7.985375 
1 1 1 -3  6  41 o 67.446  11.074 62.995  0.0000  0.0000  47.533   14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  6  42 o 97.519  8.3440 93.663  0.0000  0.0000  97.930   16.274  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  6  43 o 41.640  15.610 25.772  0.0000  0.0000  16.560   17.562  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  6  44 f 45.808  13.753 42.973  0.0000  0.0000  23.767   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  6  45 o 45.178  15.430 36.359  0.0000  0.0000  23.098   16.751  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  6  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  6  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  6  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  7  1  o 589.487 8.0754 574.622 165.900 165.900 3613.52  134.582 3371.95  134.582 -1.18  0.30   -0.24 0.13   20.49066       16.15081 
1 1 1 -3  7  2  o 270.461 3.9905 259.619 254.700 254.700 770.839  30.496  694.815  30.496  -0.42  -1.54  0.31  -0.18  14.05460       7.981016 
1 1 1 -3  7  3  o 218.288 2.3256 208.385 7.2000  7.2000  392.387  14.174  569.157  14.174  24.12  3.06   -5.97 -1.54  -40.48996      4.651143 
1 1 1 -3  7  4  o 551.338 5.2488 537.753 260.700 260.700 3082.45  81.847  3008.38  81.847  -0.13  -0.78  0.51  -0.17  6.717102       10.49767 
1 1 1 -3  7  5  o 83.425  1.2592 50.938  181.400 181.400 77.122   2.9589  62.471   2.9589  -2.84  -0.07  -1.38 -0.07  8.781151       2.518400 
1 1 1 -3  7  6  f 464.699 4.4600 452.949 201.800 201.800 2104.49  58.605  2220.27  58.605  -0.39  -0.16  -0.03 -0.02  -12.45734      8.920027 
1 1 1 -3  7  7  o 450.918 3.9891 438.015 26.000  26.000  2058.77  50.874  2011.47  50.874  1.70   0.83   -2.21 -2.83  5.244232       7.978185 
1 1 1 -3  7  8  o 100.407 1.1656 89.481  246.700 246.700 78.983   3.2452  125.323  3.2452  -3.35  -7.80  1.21  -1.27  -23.07616      2.331256 
1 1 1 -3  7  9  o 317.667 2.7995 311.986 191.100 191.100 936.776  25.103  1084.96  25.103  -15.36 -3.01  -8.15 -3.32  -23.32370      5.599051 
1 1 1 -3  7  10 o 425.926 3.4465 415.119 113.200 113.200 1822.96  41.520  1807.41  41.520  -0.02  0.05   0.01  0.02   1.826355       6.893038 
1 1 1 -3  7  11 o 731.523 6.1393 713.235 126.400 126.400 5221.68  126.994 5502.92  126.994 -1.11  1.50   0.14  0.45   -19.22278      12.27868 
1 1 1 -3  7  12 o 376.337 3.1340 367.712 41.100  41.100  1414.64  33.359  1419.41  33.359  0.09   0.08   -0.10 -0.76  -0.6340637     6.267917 
1 1 1 -3  7  13 o 651.814 7.5572 635.530 27.000  27.000  4066.04  139.211 4462.06  139.211 3.39   1.73   -0.65 -0.90  -30.37787      15.11435 
1 1 1 -3  7  14 o 608.484 5.3135 592.903 348.800 348.800 3559.31  91.392  3860.45  91.392  2.14   -0.43  -0.30 0.12   -24.74500      10.62702 
1 1 1 -3  7  15 o 149.971 1.7085 137.819 177.500 177.500 267.446  7.1586  186.124  7.1586  -13.52 0.60   -4.08 0.36   27.11258       3.416944 
1 1 1 -3  7  16 o 230.218 2.4077 217.249 299.900 299.900 496.808  15.653  564.624  15.653  1.34   -2.33  0.32  0.56   -14.72862      4.815305 
1 1 1 -3  7  17 o 405.186 3.5068 394.900 163.400 163.400 1676.21  40.184  1610.16  40.184  -0.37  0.11   -0.05 0.03   8.150574       7.013689 
1 1 1 -3  7  18 o 100.977 1.4722 64.295  6.1000  6.1000  107.713  4.1997  96.403   4.1997  0.88   0.09   -0.39 -0.08  5.600578       2.944309 
1 1 1 -3  7  19 o 534.185 4.5815 519.955 161.500 161.500 2775.63  69.200  2942.52  69.200  -2.00  0.67   -0.50 0.38   -15.62109      9.163003 
1 1 1 -3  7  20 o 231.828 2.6208 227.476 173.100 173.100 524.488  17.181  551.213  17.181  -1.92  0.23   -2.25 0.55   -5.764038      5.241542 
1 1 1 -3  7  21 o 408.928 3.5763 398.200 14.200  14.200  1755.24  41.329  1595.32  41.329  3.43   0.87   -0.58 -0.32  19.55402       7.152642 
1 1 1 -3  7  22 o 347.914 3.1235 339.786 11.700  11.700  1292.84  30.687  1133.26  30.687  6.98   1.44   -1.53 -0.66  22.93515       6.246977 
1 1 1 -3  7  23 o 298.123 2.7722 290.111 119.300 119.300 949.566  23.337  831.688  23.337  -2.14  3.81   0.39  0.63   19.77014       5.544378 
1 1 1 -3  7  24 o 369.506 3.6770 360.277 0.8000  0.8000  1331.12  38.418  1405.62  38.418  1.36   0.02   -0.38 -0.01  -10.08066      7.353903 
1 1 1 -3  7  25 o 77.591  2.1602 70.149  176.200 176.200 79.747   4.5815  43.477   4.5815  -8.00  0.53   -1.42 0.19   23.37270       4.320338 
1 1 1 -3  7  26 o 122.900 1.8531 118.910 19.000  19.000  122.699  6.3473  182.545  6.3473  17.87  6.14   -5.19 -4.04  -24.34747      3.706171 
1 1 1 -3  7  27 o 427.132 3.8558 416.333 248.400 248.400 1858.57  46.579  1802.44  46.579  -0.19  -0.47  0.10  -0.09  6.569794       7.711681 
1 1 1 -3  7  28 o 197.841 2.1757 192.190 198.500 198.500 435.148  12.122  350.772  12.122  -6.55  -2.18  -1.09 -0.82  21.32426       4.351446 
1 1 1 -3  7  29 o 197.639 2.2565 191.950 185.700 185.700 347.336  12.551  437.487  12.551  -6.07  -0.61  -0.94 -0.19  -22.80687      4.513094 
1 1 1 -3  7  30 o 181.816 2.3159 176.619 27.300  27.300  356.976  11.883  306.102  11.883  3.11   1.60   -0.50 -0.70  13.99043       4.631835 
1 1 1 -3  7  31 o 108.581 2.2113 103.959 205.300 205.300 109.336  6.7768  127.137  6.7768  -1.57  -0.74  -0.38 -0.46  -8.197113      4.422668 
1 1 1 -3  7  32 o 106.857 2.5932 102.617 12.100  12.100  121.458  7.8267  107.570  7.8267  1.94   0.42   -1.27 -0.57  6.498268       5.186397 
1 1 1 -3  7  33 o 136.799 2.4699 132.922 200.500 200.500 198.341  9.5448  176.913  9.5448  -0.67  -0.25  -0.09 -0.08  7.831985       4.939744 
1 1 1 -3  7  34 o 175.194 2.5641 169.959 154.400 154.400 293.026  12.695  322.472  12.695  -0.55  0.26   -0.05 0.06   -8.403778      5.128146 
1 1 1 -3  7  35 o 63.114  7.3348 57.262  0.0000  0.0000  40.184   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  7  36 o 77.571  3.9548 70.271  346.600 346.600 47.056   8.4949  75.643   8.4949  1.21   -0.29  -0.11 0.05   -18.42613      7.909592 
1 1 1 -3  7  37 o 47.284  9.1059 14.758  0.0000  0.0000  23.480   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  7  38 o 95.885  5.8233 90.258  0.0000  0.0000  92.728   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  7  39 o 43.656  10.498 2.3358  0.0000  0.0000  20.426   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  7  40 o 75.164  8.7620 68.685  0.0000  0.0000  58.032   13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  7  41 o 174.315 5.4345 169.900 0.0000  0.0000  307.582  18.946  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  7  42 o 68.918  12.435 64.851  0.0000  0.0000  52.162   16.513  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  7  43 o 98.740  10.512 95.383  0.0000  0.0000  102.989  20.760  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  7  44 o 49.037  16.737 32.888  0.0000  0.0000  27.966   19.710  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  7  45 o 132.925 9.6579 129.559 0.0000  0.0000  187.937  25.676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  7  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  7  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  8  1  o 206.395 3.3959 199.286 59.400  59.400  375.016  19.710  480.725  19.710  3.21   5.42   0.68  -1.23  -25.60843      6.791769 
1 1 1 -3  8  2  o 345.356 3.5124 336.278 156.500 156.500 1264.35  34.266  1124.57  34.266  -3.33  1.45   -0.53 0.57   20.23767       7.024882 
1 1 1 -3  8  3  o 163.022 1.8632 151.611 148.900 148.900 269.880  8.5903  261.767  8.5903  -0.30  0.18   -0.14 0.27   2.488342       3.726372 
1 1 1 -3  8  4  o 176.966 1.9928 167.557 4.1000  4.1000  316.315  9.9743  310.159  9.9743  0.20   0.01   -0.20 -0.03  1.739426       3.985613 
1 1 1 -3  8  5  o 315.895 3.1649 310.238 54.000  54.000  1048.12  28.253  949.852  28.253  3.63   5.00   1.06  -3.26  15.55325       6.329894 
1 1 1 -3  8  6  o 128.991 1.6604 110.613 161.600 161.600 134.486  5.9655  201.730  5.9655  -13.57 4.52   -3.47 2.59   -26.06499      3.320726 
1 1 1 -3  8  7  o 474.500 4.5875 460.376 50.600  50.600  2361.96  61.516  2148.30  61.516  3.41   4.15   0.36  -1.83  22.51428       9.174996 
1 1 1 -3  8  8  f 44.210  1.4934 17.340  323.300 323.300 21.428   1.8612  17.753   1.8612  0.78   -0.58  -0.21 0.71   4.156010       2.986795 
1 1 1 -3  8  9  o 227.024 2.2227 217.202 13.300  13.300  503.012  14.269  528.210  14.269  1.34   0.32   -0.92 -0.46  -5.549713      4.445483 
1 1 1 -3  8  10 o 257.812 2.3654 249.305 179.800 179.800 734.617  17.181  598.603  17.181  -7.08  0.02   -1.38 0.01   26.37846       4.730723 
1 1 1 -3  8  11 o 203.526 1.8567 155.481 38.000  38.000  371.293  10.642  459.678  10.642  10.08  7.88   -1.43 -5.73  -21.71344      3.713316 
1 1 1 -3  8  12 o 583.748 5.4630 568.995 356.500 356.500 3393.09  90.199  3433.51  90.199  0.34   -0.02  -0.42 0.05   -3.462341      10.92610 
1 1 1 -3  8  13 o 153.654 1.5440 141.152 54.200  54.200  211.465  6.6814  262.148  6.6814  2.60   3.61   0.37  -1.10  -16.49252      3.088041 
1 1 1 -3  8  14 o 234.543 2.4406 225.774 17.800  17.800  575.409  16.178  525.729  16.178  0.40   0.13   -0.03 -0.02  10.59100       4.881267 
1 1 1 -3  8  15 f 127.536 1.5300 117.026 228.800 228.800 143.363  5.4883  183.213  5.4883  -2.78  -3.17  0.15  -1.15  -15.62292      3.060088 
1 1 1 -3  8  16 o 274.315 2.6204 265.811 214.200 214.200 746.214  20.330  759.529  20.330  -0.26  -0.18  -0.13 -0.32  -2.426941      5.240773 
1 1 1 -3  8  17 o 183.928 1.9450 177.042 227.200 227.200 286.488  10.022  394.630  10.022  -7.25  -7.84  0.18  -2.28  -29.39806      3.890077 
1 1 1 -3  8  18 f 404.819 3.7763 394.392 45.200  45.200  1653.35  43.238  1628.35  43.238  0.21   0.21   0.00  -0.26  3.088745       7.552644 
1 1 1 -3  8  19 o 138.767 2.0401 118.567 174.300 174.300 171.759  7.9699  214.711  7.9699  -3.57  0.36   -0.94 0.19   -15.47623      4.080193 
1 1 1 -3  8  20 o 346.331 3.1133 337.526 182.300 182.300 1190.33  30.496  1211.14  30.496  -0.16  -0.01  -0.05 -0.00  -3.004028      6.226503 
1 1 1 -3  8  21 o 249.997 2.3798 243.910 100.000 100.000 583.713  16.799  668.519  16.799  -0.84  4.78   1.01  0.37   -16.96132      4.759698 
1 1 1 -3  8  22 o 82.785  2.1650 74.100  216.100 216.100 73.781   5.0588  63.568   5.0588  -1.57  -1.15  -0.37 -1.15  6.168350       4.329925 
1 1 1 -3  8  23 o 176.585 1.9115 172.381 14.000  14.000  304.432  9.5448  319.656  9.5448  1.78   0.44   -1.79 -0.95  -4.310654      3.822923 
1 1 1 -3  8  24 o 250.089 2.4521 244.034 25.100  25.100  590.633  17.324  662.553  17.324  5.59   2.61   -1.59 -1.91  -14.37894      4.904266 
1 1 1 -3  8  25 o 226.240 2.2693 219.446 150.600 150.600 538.089  14.508  487.311  14.508  -3.51  1.98   -0.85 1.40   11.22224       4.538660 
1 1 1 -3  8  26 o 106.731 1.8973 95.756  178.900 178.900 115.874  5.7269  112.152  5.7269  -0.03  0.00   -0.00 0.00   1.743866       3.794518 
1 1 1 -3  8  27 o 314.622 2.9237 306.815 219.400 219.400 963.836  26.010  1020.20  26.010  -1.15  -0.95  -0.09 -0.46  -8.957123      5.847388 
1 1 1 -3  8  28 o 262.539 2.5540 256.111 209.500 209.500 655.633  18.946  726.122  18.946  -4.82  -2.73  -1.30 -2.17  -13.42436      5.107934 
1 1 1 -3  8  29 o 176.119 2.2051 172.233 347.200 347.200 324.142  10.977  297.321  10.977  2.15   -0.49  -1.00 0.48   7.614441       4.410106 
1 1 1 -3  8  30 o 106.399 2.4398 99.478  222.700 222.700 100.077  7.3018  127.566  7.3018  -2.97  -2.74  -0.11 -1.39  -12.91797      4.879555 
1 1 1 -3  8  31 o 141.022 2.2734 137.487 250.900 250.900 200.918  9.0676  197.434  9.0676  -0.07  -0.21  0.33  -0.26  1.235214       4.546754 
1 1 1 -3  8  32 f 115.247 2.6793 111.523 198.900 198.900 134.200  8.7335  132.005  8.7335  -0.09  -0.03  -0.12 -0.10  0.9524307      5.358623 
1 1 1 -3  8  33 o 60.335  4.3721 52.275  207.900 207.900 52.783   7.0154  23.385   7.0154  -2.40  -1.27  -0.19 -0.28  24.36236       8.744187 
1 1 1 -3  8  34 o 397.610 3.7543 387.410 61.500  61.500  1477.06  42.140  1703.32  42.140  1.97   3.63   0.28  -0.43  -28.45251      7.508623 
1 1 1 -3  8  35 f 218.603 2.8867 213.077 269.900 269.900 478.720  17.849  479.913  17.849  -0.00  -0.01  0.02  -0.00  -0.2729034     5.773486 
1 1 1 -3  8  36 o 223.297 3.0917 217.604 96.700  96.700  485.020  19.519  516.470  19.519  -0.06  0.52   0.10  0.03   -7.042236      6.183377 
1 1 1 -3  8  37 o 74.115  4.0359 70.922  235.100 235.100 51.876   8.4472  58.987   8.4472  -0.25  -0.36  0.08  -0.21  -4.797173      8.071789 
1 1 1 -3  8  38 o 44.300  10.034 37.716  0.0000  0.0000  20.951   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  8  39 o 31.843  12.498 27.811  0.0000  0.0000  6.9677   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  8  40 o 76.262  9.0427 73.543  0.0000  0.0000  60.085   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  8  41 o 71.335  10.604 65.181  0.0000  0.0000  53.451   15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  8  42 o 71.480  11.217 68.527  0.0000  0.0000  54.262   16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  8  43 o 52.786  15.862 49.177  0.0000  0.0000  33.073   18.087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  8  44 o 86.963  10.262 84.083  0.0000  0.0000  81.083   17.849  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  8  45 o 43.453  15.097 36.522  0.0000  0.0000  21.476   16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  8  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  9  1  o 313.664 3.2800 305.987 81.100  81.100  1040.91  29.064  929.474  29.064  0.63   4.02   1.12  -0.36  17.76358       6.559917 
1 1 1 -3  9  2  o 278.614 2.9652 270.074 20.100  20.100  851.302  23.289  705.362  23.289  3.25   1.19   -0.27 -0.23  26.19040       5.930327 
1 1 1 -3  9  3  o 492.162 4.9746 479.777 290.600 290.600 2415.94  69.248  2434.93  69.248  0.07   -0.18  0.27  0.24   -1.929718      9.949115 
1 1 1 -3  9  4  o 371.418 4.6969 361.874 348.500 348.500 1479.92  49.251  1285.78  49.251  2.79   -0.57  -0.39 0.17   26.13519       9.393891 
1 1 1 -3  9  5  o 336.729 3.3385 328.197 190.600 190.600 1170.48  31.784  1099.18  31.784  -0.18  -0.03  -0.01 -0.00  10.58713       6.676939 
1 1 1 -3  9  6  o 517.722 4.9845 504.618 155.200 155.200 2757.40  72.970  2611.65  72.970  -0.32  0.15   -0.02 0.02   14.07602       9.969051 
1 1 1 -3  9  7  o 543.156 5.2624 529.439 322.600 322.600 2957.94  80.845  2951.54  80.845  0.02   -0.02  -0.03 0.10   0.5886230      10.52474 
1 1 1 -3  9  8  o 450.853 6.2166 440.256 345.000 345.000 2010.52  79.270  2063.78  79.270  0.73   -0.19  -0.74 0.43   -5.906586      12.43325 
1 1 1 -3  9  9  o 390.369 4.0429 380.904 287.200 287.200 1573.56  44.622  1477.68  44.622  0.47   -1.51  0.41  0.28   12.28036       8.085752 
1 1 1 -3  9  10 o 223.358 2.3237 216.094 184.200 184.200 559.612  14.604  441.925  14.604  -7.46  -0.55  -1.52 -0.23  26.34505       4.647395 
1 1 1 -3  9  11 o 107.600 1.2647 92.022  256.900 256.900 144.508  3.7702  90.246   3.7702  -1.83  -7.85  1.39  -0.68  25.21480       2.529307 
1 1 1 -3  9  12 o 243.599 2.1615 234.131 358.700 358.700 607.814  14.890  579.513  14.890  0.58   -0.01  -0.18 0.01   5.808823       4.323090 
1 1 1 -3  9  13 o 445.787 3.7244 434.388 327.400 327.400 1987.99  46.960  1990.33  46.960  0.01   -0.01  -0.04 0.09   -0.2622681     7.448876 
1 1 1 -3  9  14 o 158.003 1.6051 150.331 29.900  29.900  289.208  7.1109  213.088  7.1109  9.94   5.72   -1.83 -3.16  24.08815       3.210205 
1 1 1 -3  9  15 o 66.342  1.7295 11.276  84.400  84.400  44.479   3.2452  43.572   3.2452  0.02   0.24   2.00  -0.39  0.6833878      3.459056 
1 1 1 -3  9  16 o 315.960 3.0814 308.810 26.400  26.400  1006.36  27.537  991.945  27.537  0.42   0.21   -0.59 -0.78  2.280762       6.162752 
1 1 1 -3  9  17 o 79.800  1.5282 63.701  232.500 232.500 57.460   3.4361  70.250   3.4361  -1.02  -1.34  0.11  -0.42  -8.013832      3.056301 
1 1 1 -3  9  18 o 337.979 3.1570 328.265 80.100  80.100  1099.32  30.162  1188.62  30.162  0.66   3.80   1.40  -0.50  -13.20969      6.313921 
1 1 1 -3  9  19 o 178.589 2.0416 169.793 256.200 256.200 329.582  10.308  308.775  10.308  -0.48  -1.95  1.23  -0.65  5.825562       4.083139 
1 1 1 -3  9  20 o 160.857 1.9188 154.784 66.700  66.700  229.601  8.6858  289.924  8.6858  4.20   9.75   2.47  -2.61  -18.75053      3.837667 
1 1 1 -3  9  21 o 246.646 2.5129 239.881 19.700  19.700  579.370  17.515  639.216  17.515  2.96   1.06   -0.72 -0.59  -12.13194      5.025829 
1 1 1 -3  9  22 o 343.729 3.1416 335.084 139.400 139.400 1185.18  30.543  1181.60  30.543  -0.03  0.03   -0.02 0.10   0.5206604      6.283285 
1 1 1 -3  9  23 o 268.366 2.5429 261.977 121.200 121.200 760.817  19.281  682.407  19.281  -2.26  3.74   0.58  1.11   14.60892       5.085808 
1 1 1 -3  9  24 o 108.022 1.7713 104.362 89.800  89.800  128.378  5.3928  105.709  5.3928  0.02   4.15   1.67  -0.01  10.49271       3.542624 
1 1 1 -3  9  25 o 198.049 1.9766 193.683 220.900 220.900 389.667  11.072  395.489  11.072  -0.31  -0.26  -0.12 -0.86  -1.469940      3.953186 
1 1 1 -3  9  26 o 152.890 1.8766 149.031 279.600 279.600 227.978  8.1131  240.004  8.1131  0.09   -0.53  0.21  0.07   -3.933029      3.753183 
1 1 1 -3  9  27 o 134.633 1.9317 131.083 160.500 160.500 172.952  7.3495  190.133  7.3495  -2.76  0.98   -1.98 1.60   -6.380569      3.863302 
1 1 1 -3  9  28 o 244.519 2.4015 238.356 238.300 238.300 604.664  16.608  593.067  16.608  -0.07  -0.12  0.02  -0.04  2.371399       4.802911 
1 1 1 -3  9  29 o 51.787  4.1941 42.804  137.200 137.200 23.767   6.1087  30.353   6.1087  -0.67  0.62   -0.04 0.53   -6.358608      8.388118 
1 1 1 -3  9  30 o 328.646 3.2933 320.332 93.300  93.300  1037.04  30.591  1130.96  30.591  -0.04  0.74   0.05  0.01   -14.28906      6.586581 
1 1 1 -3  9  31 o 62.148  4.1853 49.418  214.700 214.700 40.852   7.3495  36.843   7.3495  -0.25  -0.17  -0.08 -0.22  3.225239       8.370605 
1 1 1 -3  9  32 f 199.332 2.4386 194.299 115.300 115.300 386.613  13.745  409.759  13.745  -0.24  0.51   0.08  0.10   -5.805923      4.877254 
1 1 1 -3  9  33 o 351.728 3.3977 342.968 178.200 178.200 1281.20  33.789  1203.31  33.789  -1.73  0.05   -0.53 0.03   11.07187       6.795316 
1 1 1 -3  9  34 o 68.940  6.6802 64.655  0.0000  0.0000  47.915   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  9  35 o 147.952 3.0428 144.343 296.400 296.400 200.489  12.695  239.909  12.695  0.81   -1.63  0.22  0.29   -13.32196      6.085626 
1 1 1 -3  9  36 o 88.211  3.7324 84.063  278.900 278.900 65.621   9.2107  92.203   9.2107  0.20   -1.25  0.16  0.05   -15.06743      7.464726 
1 1 1 -3  9  37 o 146.420 3.1021 142.538 256.700 256.700 173.954  12.647  261.576  12.647  -0.91  -3.83  0.31  -0.15  -29.92123      6.204134 
1 1 1 -3  9  38 f 133.399 3.5942 129.995 300.500 300.500 172.809  13.554  186.410  13.554  0.14   -0.23  0.03  0.06   -5.098022      7.188323 
1 1 1 -3  9  39 o 48.579  13.106 32.134  0.0000  0.0000  26.105   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  9  40 o 110.776 6.9792 107.649 0.0000  0.0000  125.371  15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  9  41 o 99.472  8.6120 96.470  0.0000  0.0000  102.559  17.133  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  9  42 o 89.676  10.032 87.405  0.0000  0.0000  85.331   17.992  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  9  43 o 58.348  16.202 52.072  0.0000  0.0000  41.520   19.567  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  9  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  9  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  9  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  10 1  o 555.567 5.4851 541.585 213.200 213.200 3264.14  86.094  2923.77  86.094  -1.26  -0.82  -0.04 -0.10  30.63251       10.97028 
1 1 1 -3  10 2  o 314.621 3.3478 308.156 129.700 129.700 1063.82  29.732  919.739  29.732  -3.33  4.02   0.24  1.27   22.89722       6.695538 
1 1 1 -3  10 3  o 478.876 4.9360 466.816 148.100 148.100 2392.26  66.814  2202.23  66.814  -0.80  0.50   -0.04 0.08   19.84207       9.872054 
1 1 1 -3  10 4  o 160.040 1.9399 141.883 194.400 194.400 257.662  8.7812  254.703  8.7812  -0.12  -0.03  -0.29 -0.16  0.9244232      3.879872 
1 1 1 -3  10 5  o 53.567  1.5126 9.9096  224.200 224.200 27.728   2.2908  29.684   2.2908  -0.36  -0.35  -0.03 -1.18  -1.826397      3.025223 
1 1 1 -3  10 6  o 453.597 4.6016 441.332 278.300 278.300 2230.43  58.892  1896.36  58.892  0.83   -5.72  0.82  0.24   36.82437       9.203247 
1 1 1 -3  10 7  o 61.377  1.5396 35.765  30.500  30.500  38.179   2.6725  37.177   2.6725  0.16   0.10   -0.41 -0.75  0.8164368      3.079183 
1 1 1 -3  10 8  o 248.916 2.5765 241.258 76.200  76.200  603.948  18.135  635.971  18.135  0.32   1.30   0.77  -0.40  -6.432449      5.153031 
1 1 1 -3  10 9  o 600.224 6.0716 585.010 215.000 215.000 3786.38  102.989 3441.38  102.989 -0.93  -0.65  -0.03 -0.07  28.73901       12.14323 
1 1 1 -3  10 10 o 195.971 2.2141 140.295 142.000 142.000 399.975  12.265  368.716  12.265  -0.85  0.66   -0.08 0.33   7.975464       4.428254 
1 1 1 -3  10 11 o 456.257 5.5470 444.582 40.100  40.100  2002.50  71.538  2172.88  71.538  0.75   0.63   -0.02 -0.12  -18.67096      11.09398 
1 1 1 -3  10 12 o 314.616 2.9283 307.966 59.500  59.500  999.676  26.057  981.494  26.057  0.33   0.57   0.56  -1.00  2.889679       5.856625 
1 1 1 -3  10 13 o 195.518 1.8904 177.747 200.900 200.900 372.343  10.452  392.578  10.452  -0.61  -0.23  -0.20 -0.18  -5.174698      3.780883 
1 1 1 -3  10 14 o 272.584 2.4036 265.107 194.700 194.700 710.039  18.517  777.568  18.517  -2.89  -0.76  -0.98 -0.55  -12.38690      4.807174 
1 1 1 -3  10 15 o 184.915 1.9076 178.558 217.900 217.900 332.541  9.9743  351.727  9.9743  -0.59  -0.46  -0.06 -0.22  -5.187546      3.815269 
1 1 1 -3  10 16 o 311.016 2.9407 303.591 267.000 267.000 983.880  25.866  952.716  25.866  -0.05  -0.91  0.53  -0.06  5.009979       5.881403 
1 1 1 -3  10 17 o 173.986 1.7637 164.924 39.800  39.800  269.641  8.6381  337.934  8.6381  3.85   3.21   -0.12 -0.68  -19.62610      3.527453 
1 1 1 -3  10 18 o 253.327 2.3450 242.405 208.600 208.600 657.113  16.799  627.572  16.799  -1.49  -0.81  -0.60 -0.92  5.830643       4.689972 
1 1 1 -3  10 19 o 113.554 1.5187 107.788 64.600  64.600  119.644  4.8679  138.686  4.8679  1.06   2.23   0.54  -0.66  -8.384537      3.037454 
1 1 1 -3  10 20 o 67.158  1.8495 47.666  297.500 297.500 34.839   3.4361  56.744   3.4361  2.16   -4.15  0.52  0.74   -16.30877      3.699002 
1 1 1 -3  10 21 o 336.894 3.2006 328.388 198.200 198.200 1120.85  30.496  1153.59  30.496  -0.28  -0.09  -0.05 -0.04  -4.858887      6.401231 
1 1 1 -3  10 22 f 126.148 1.7197 121.543 92.800  92.800  177.056  6.1087  142.361  6.1087  -0.23  4.68   1.21  0.12   13.75184       3.439440 
1 1 1 -3  10 23 o 353.543 4.0060 344.470 80.100  80.100  1298.43  40.041  1211.00  40.041  0.25   1.42   0.30  -0.11  12.36493       8.012019 
1 1 1 -3  10 24 o 232.959 2.6944 227.068 255.900 255.900 546.488  17.753  540.761  17.753  -0.02  -0.07  0.05  -0.03  1.229187       5.388789 
1 1 1 -3  10 25 o 110.965 1.8113 107.035 246.600 246.600 116.972  5.6792  129.666  5.6792  -0.23  -0.54  0.08  -0.09  -5.720100      3.622569 
1 1 1 -3  10 26 o 271.443 2.8591 264.697 114.500 114.500 684.602  21.905  794.320  21.905  -2.29  5.04   0.81  0.93   -20.21005      5.718195 
1 1 1 -3  10 27 o 230.850 2.3320 224.933 137.500 137.500 484.972  15.176  584.906  15.176  -3.03  2.77   -0.04 0.49   -21.64479      4.663922 
1 1 1 -3  10 28 o 91.664  2.4298 86.296  331.200 331.200 96.546   6.2519  72.636   6.2519  2.82   -1.55  -0.46 0.73   13.04213       4.859559 
1 1 1 -3  10 29 o 106.272 2.5153 100.671 91.700  91.700  96.307   7.4927  131.337  7.4927  -0.06  2.07   0.23  0.01   -16.48109      5.030668 
1 1 1 -3  10 30 o 115.047 2.3472 109.873 274.300 274.300 128.998  7.6359  136.204  7.6359  0.04   -0.51  0.37  0.06   -3.131912      4.694483 
1 1 1 -3  10 31 o 56.254  4.0193 43.061  170.600 170.600 32.023   6.3950  31.593   6.3950  -0.06  0.01   -0.58 0.20   0.3817673      8.038589 
1 1 1 -3  10 32 o 129.807 2.3664 125.017 139.000 139.000 173.477  8.6858  164.266  8.6858  -0.68  0.59   -0.14 1.00   3.547852       4.732775 
1 1 1 -3  10 33 o 225.027 3.0068 219.256 322.300 322.300 504.873  19.137  511.363  19.137  0.23   -0.17  -0.19 0.74   -1.442139      6.013669 
1 1 1 -3  10 34 o 201.237 3.1103 196.140 357.400 357.400 373.871  17.658  440.875  17.658  1.01   -0.05  -0.07 0.01   -16.64819      6.220586 
1 1 1 -3  10 35 o 53.831  8.6438 47.302  0.0000  0.0000  29.541   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  10 36 o 167.538 3.1125 163.433 124.700 124.700 276.322  14.747  288.301  14.747  -0.23  0.33   0.09  0.24   -3.574921      6.225020 
1 1 1 -3  10 37 o 77.420  6.1951 74.056  0.0000  0.0000  60.753   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  10 38 o 44.143  12.781 40.838  0.0000  0.0000  21.333   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  10 39 o 27.804  11.205 21.028  0.0000  0.0000  4.3429   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  10 40 o 43.440  14.097 37.390  0.0000  0.0000  20.617   13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  10 41 o 82.597  10.140 78.427  0.0000  0.0000  72.493   16.751  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  10 42 o 39.870  15.335 35.564  0.0000  0.0000  15.367   17.276  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  10 43 o 32.110  14.356 9.0484  0.0000  0.0000  -2.3385  18.946  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  10 44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  10 45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  11 1  o 314.039 3.8283 304.008 91.600  91.600  1031.32  33.980  944.173  33.980  -0.09  3.42   1.71  0.09   13.87473       7.656604 
1 1 1 -3  11 2  o 317.715 3.2506 307.630 81.900  81.900  1028.12  29.207  992.470  29.207  0.07   0.47   0.16  -0.05  5.610352       6.501103 
1 1 1 -3  11 3  o 257.827 2.8807 242.536 101.200 101.200 687.418  20.999  643.273  20.999  -0.09  0.44   0.05  0.02   8.560913       5.761380 
1 1 1 -3  11 4  o 275.277 3.1116 267.339 325.700 325.700 802.910  24.196  715.050  24.196  3.20   -2.19  -0.50 1.28   15.95844       6.223105 
1 1 1 -3  11 5  o 452.904 4.7753 441.941 277.200 277.200 2139.18  61.135  1972.44  61.135  0.27   -2.14  0.49  0.13   18.40872       9.550687 
1 1 1 -3  11 6  o 246.648 2.6612 236.142 127.200 127.200 603.805  18.565  613.636  18.565  -0.14  0.19   0.08  0.28   -1.992966      5.322374 
1 1 1 -3  11 7  o 606.875 6.0836 591.569 284.200 284.200 3830.57  104.373 3561.27  104.373 0.31   -1.21  0.14  0.08   22.18799       12.16717 
1 1 1 -3  11 8  o 262.973 2.8885 252.867 321.300 321.300 669.617  21.476  714.859  21.476  1.33   -1.06  -0.19 0.84   -8.602081      5.776937 
1 1 1 -3  11 9  o 452.738 4.7583 441.295 290.400 290.400 2179.23  60.848  1932.11  60.848  0.26   -0.70  0.02  0.02   27.29114       9.516501 
1 1 1 -3  11 10 o 428.306 4.6806 417.305 302.500 302.500 1808.74  56.696  1867.87  56.696  0.32   -0.50  0.11  0.24   -6.902802      9.361116 
1 1 1 -3  11 11 o 241.216 2.6487 233.584 258.800 258.800 622.752  18.040  543.148  18.040  -0.30  -1.52  0.12  -0.05  16.50050       5.297490 
1 1 1 -3  11 12 o 56.523  1.9437 42.133  3.2000  3.2000  34.170   3.1021  29.828   3.1021  1.20   0.07   -1.09 -0.12  3.841667       3.887406 
1 1 1 -3  11 13 o 531.114 5.7903 517.685 150.500 150.500 2917.61  86.953  2746.43  86.953  -0.48  0.27   -0.02 0.04   16.11578       11.58066 
1 1 1 -3  11 14 o 99.515  1.3243 92.207  0.3000  0.3000  105.184  3.7225  93.110   3.7225  2.26   0.01   -1.28 -0.02  6.066490       2.648696 
1 1 1 -3  11 15 o 127.520 1.5084 116.439 112.000 112.000 163.121  5.4405  162.214  5.4405  -0.05  0.12   0.98  0.94   0.3555298      3.016822 
1 1 1 -3  11 16 o 268.679 2.4753 261.681 31.700  31.700  699.778  18.803  745.689  18.803  1.04   0.64   -0.12 -0.25  -8.543762      4.950508 
1 1 1 -3  11 17 o 197.357 1.9579 192.406 269.900 269.900 386.947  10.929  392.530  10.929  -0.00  -0.23  0.29  -0.00  -1.414627      3.915739 
1 1 1 -3  11 18 o 39.983  2.0776 35.158  217.100 217.100 22.096   2.2430  10.881   2.2430  -5.10  -3.86  -0.66 -2.35  14.02507       4.155261 
1 1 1 -3  11 19 o 67.577  1.5545 60.266  330.000 330.000 50.635   2.9589  40.995   2.9589  0.65   -0.38  -0.06 0.10   7.132843       3.109089 
1 1 1 -3  11 20 o 115.688 1.6052 106.349 48.600  48.600  128.903  5.2496  139.020  5.2496  0.74   0.84   0.08  -0.65  -4.372742      3.210396 
1 1 1 -3  11 21 o 130.584 1.8092 122.379 232.400 232.400 167.416  6.6814  173.906  6.6814  -0.06  -0.07  0.00  -0.01  -2.485184      3.618418 
1 1 1 -3  11 22 o 263.834 2.4314 257.292 212.400 212.400 672.528  18.135  722.018  18.135  -1.46  -0.93  -0.21 -0.44  -9.378998      4.862746 
1 1 1 -3  11 23 o 285.732 2.8123 278.495 223.300 223.300 788.831  22.717  847.914  22.717  -0.20  -0.19  -0.00 -0.01  -10.33878      5.624507 
1 1 1 -3  11 24 o 187.238 3.1197 182.988 23.000  23.000  365.042  16.513  338.221  16.513  1.22   0.52   -0.43 -0.45  7.162262       6.239402 
1 1 1 -3  11 25 o 226.857 2.3905 221.203 127.400 127.400 486.308  15.319  545.534  15.319  -1.63  2.13   0.16  0.57   -13.05347      4.780946 
1 1 1 -3  11 26 o 141.692 2.1079 137.769 22.700  22.700  203.400  8.4472  198.675  8.4472  0.04   0.02   -0.01 -0.01  1.667252       4.215726 
1 1 1 -3  11 27 o 50.948  4.0079 44.637  297.200 297.200 26.582   5.7746  25.580   5.7746  0.04   -0.09  0.14  0.19   0.9835587      8.015705 
1 1 1 -3  11 28 f 147.562 2.2238 143.286 328.700 328.700 179.681  9.1630  260.144  9.1630  6.39   -3.89  -0.46 0.89   -27.26399      4.447501 
1 1 1 -3  11 29 o 135.491 2.2793 129.947 154.700 154.700 187.413  8.7335  180.397  8.7335  -0.45  0.21   -0.32 0.39   2.588898       4.558504 
1 1 1 -3  11 30 o 185.920 2.3612 181.009 320.200 320.200 296.510  12.313  399.928  12.313  5.42   -4.52  -0.18 1.01   -27.81250      4.722409 
1 1 1 -3  11 31 o 125.355 2.5231 121.868 336.900 336.900 120.265  8.7335  199.725  8.7335  6.79   -2.90  -0.63 0.65   -31.69424      5.046287 
1 1 1 -3  11 32 o 29.791  9.5978 12.913  0.0000  0.0000  8.8290   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  11 33 o 133.247 3.6381 128.774 92.500  92.500  148.851  13.554  211.131  13.554  -0.04  0.89   0.03  0.00   -23.37004      7.276102 
1 1 1 -3  11 34 o 111.137 3.2614 105.751 314.500 314.500 136.968  10.213  112.104  10.213  1.94   -1.98  0.02  1.28   11.18629       6.522702 
1 1 1 -3  11 35 o 43.528  8.2483 35.653  0.0000  0.0000  19.949   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  11 36 o 32.875  10.801 26.814  0.0000  0.0000  10.929   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  11 37 o 110.892 5.8530 108.007 0.0000  0.0000  124.751  12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  11 38 o 63.883  8.4417 60.296  0.0000  0.0000  42.188   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  11 39 o 105.419 7.4471 102.749 0.0000  0.0000  114.251  15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  11 40 o 47.469  13.836 42.693  0.0000  0.0000  25.914   13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  11 41 o 54.269  13.459 50.922  0.0000  0.0000  34.266   14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  11 42 f 32.810  14.085 26.302  0.0000  0.0000  3.5316   16.608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  11 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  11 44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  12 1  o 363.018 4.6675 353.747 292.100 292.100 1351.93  47.915  1289.60  47.915  0.20   -0.49  0.08  0.08   8.584625       9.335094 
1 1 1 -3  12 2  o 116.722 1.9543 106.742 83.800  83.800  144.795  6.4428  128.044  6.4428  0.04   0.39   0.03  -0.01  7.175659       3.908585 
1 1 1 -3  12 3  o 285.320 3.6375 276.144 286.600 286.600 831.115  29.350  799.331  29.350  0.47   -1.57  1.50  0.98   5.569946       7.274916 
1 1 1 -3  12 4  o 153.218 2.3266 124.997 81.300  81.300  221.392  10.070  248.786  10.070  0.43   2.81   1.25  -0.39  -8.939392      4.653166 
1 1 1 -3  12 5  o 130.163 1.7769 120.373 147.100 147.100 163.216  6.5382  175.863  6.5382  -1.52  0.99   -0.61 1.36   -4.858093      3.553715 
1 1 1 -3  12 6  o 144.768 1.8402 137.216 254.500 254.500 236.091  7.4927  184.788  7.4927  -1.58  -5.71  1.05  -0.63  17.71916       3.680363 
1 1 1 -3  12 7  o 321.392 3.6156 313.052 52.000  52.000  1119.46  32.786  952.716  32.786  1.93   2.47   0.07  -0.29  25.94147       7.231113 
1 1 1 -3  12 8  o 533.254 5.4489 519.717 347.400 347.400 2825.31  82.181  2880.86  82.181  0.41   -0.09  -0.22 0.10   -5.208679      10.89777 
1 1 1 -3  12 9  o 140.027 1.8445 132.777 324.100 324.100 189.130  7.3018  203.305  7.3018  0.93   -0.67  -0.17 0.53   -5.061188      3.689063 
1 1 1 -3  12 10 o 239.935 2.6676 234.079 115.600 115.600 633.489  18.040  521.672  18.040  -3.12  6.52   0.88  1.10   23.30164       5.335278 
1 1 1 -3  12 11 o 95.886  1.6726 79.124  165.800 165.800 95.496   4.5338  88.528   4.5338  -0.46  0.12   -0.16 0.09   3.633316       3.345208 
1 1 1 -3  12 12 o 163.548 1.9193 156.980 233.900 233.900 261.767  8.8767  273.554  8.8767  -0.83  -1.13  0.52  -1.62  -3.603790      3.838563 
1 1 1 -3  12 13 o 145.803 1.8520 136.829 55.200  55.200  218.051  7.6359  207.409  7.6359  0.26   0.37   0.06  -0.16  3.649597       3.704066 
1 1 1 -3  12 14 f 172.142 2.0315 166.872 338.500 338.500 335.500  9.8312  259.953  9.8312  5.78   -2.28  -0.68 0.64   21.94331       4.063048 
1 1 1 -3  12 15 o 183.032 1.8269 177.954 340.800 340.800 318.988  9.4494  351.822  9.4494  1.11   -0.39  -0.15 0.12   -8.969513      3.653859 
1 1 1 -3  12 16 o 246.915 2.3344 240.078 255.800 255.800 653.104  16.274  569.014  16.274  -1.65  -6.50  1.77  -0.96  17.02808       4.668783 
1 1 1 -3  12 17 o 300.851 2.7784 293.303 33.100  33.100  864.904  23.623  949.375  23.623  2.93   1.91   -0.38 -0.87  -14.03879      5.556880 
1 1 1 -3  12 18 o 230.387 2.4883 224.539 51.400  51.400  491.272  16.178  573.309  16.178  2.45   3.07   0.15  -0.65  -17.80438      4.976660 
1 1 1 -3  12 19 o 172.038 1.8047 165.591 282.100 282.100 299.134  8.7812  293.264  8.7812  0.08   -0.35  0.48  0.21   1.706024       3.609365 
1 1 1 -3  12 20 o 173.642 1.9321 168.427 239.200 239.200 256.326  9.4016  350.963  9.4016  -4.35  -7.31  0.56  -1.03  -27.25056      3.864107 
1 1 1 -3  12 21 o 125.867 1.7128 119.841 182.200 182.200 139.116  6.0610  179.252  6.0610  -5.55  -0.22  -1.36 -0.11  -15.94379      3.425539 
1 1 1 -3  12 22 o 143.081 1.8784 136.656 241.300 241.300 190.944  7.5881  219.388  7.5881  -1.79  -3.27  0.90  -1.40  -9.939636      3.756836 
1 1 1 -3  12 23 o 55.629  2.3659 30.018  235.400 235.400 30.830   3.7225  31.164   3.7225  -0.03  -0.04  0.15  -0.40  -0.3002625     4.731763 
1 1 1 -3  12 24 o 25.146  4.9640 9.6352  10.800  10.800  4.4383   3.7702  8.5426   3.7702  0.38   0.07   -0.10 -0.04  -6.837526      9.928025 
1 1 1 -3  12 25 o 134.575 1.9160 131.275 323.700 323.700 150.426  7.2063  215.045  7.2063  4.49   -3.30  -0.19 0.62   -24.00829      3.831995 
1 1 1 -3  12 26 o 93.296  2.5426 89.467  219.200 219.200 102.989  6.6336  72.731   6.6336  -3.40  -2.78  -0.22 -1.07  16.21564       5.085115 
1 1 1 -3  12 27 o 80.326  2.8290 73.532  352.700 352.700 57.412   6.3950  72.397   6.3950  1.13   -0.14  -0.24 0.06   -9.327820      5.658066 
1 1 1 -3  12 28 o 141.993 2.6620 137.749 57.500  57.500  198.818  10.690  205.357  10.690  0.08   0.12   0.03  -0.06  -2.302292      5.324090 
1 1 1 -3  12 29 f 95.186  3.1202 87.928  81.900  81.900  79.986   8.3517  102.559  8.3517  0.10   0.72   0.07  -0.02  -11.85757      6.240465 
1 1 1 -3  12 30 o 67.256  4.2636 56.189  5.7000  5.7000  60.514   7.8267  32.691   7.8267  1.24   0.12   -0.10 -0.02  20.68461       8.527187 
1 1 1 -3  12 31 o 63.039  6.6999 56.663  0.0000  0.0000  40.136   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  12 32 o 33.119  11.645 28.600  0.0000  0.0000  10.165   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  12 33 o 90.807  3.7151 86.113  189.400 189.400 70.345   9.4494  96.928   9.4494  -1.05  -0.17  -0.12 -0.04  -14.63672      7.430264 
1 1 1 -3  12 34 o 67.435  5.2724 62.021  0.0000  0.0000  45.911   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  12 35 o 89.459  3.5204 86.337  241.700 241.700 57.842   8.5903  107.522  8.5903  -1.34  -2.48  0.13  -0.20  -27.76736      7.040894 
1 1 1 -3  12 36 o 58.530  7.4200 53.328  0.0000  0.0000  35.077   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  12 37 f 106.002 5.4927 103.318 0.0000  0.0000  114.061  11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  12 38 o 71.412  9.4564 68.832  0.0000  0.0000  53.546   13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  12 39 o 89.679  7.9293 86.165  0.0000  0.0000  83.565   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  12 40 o 74.094  10.402 70.776  0.0000  0.0000  58.939   15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  12 41 o 83.999  9.8858 80.492  0.0000  0.0000  75.786   16.608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  12 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  13 1  f 168.317 2.2683 158.294 340.300 340.300 299.946  10.786  267.541  10.786  2.94   -1.05  -1.03 0.85   9.626099       4.536664 
1 1 1 -3  13 2  o 104.623 1.8909 99.417  110.300 110.300 101.461  5.5837  117.879  5.5837  -1.11  2.99   1.39  1.19   -7.845818      3.781783 
1 1 1 -3  13 3  o 88.967  2.0510 77.360  271.000 271.000 83.994   5.1542  74.545   5.1542  0.03   -1.70  1.20  0.04   5.310616       4.102029 
1 1 1 -3  13 4  o 232.557 3.0914 225.396 123.600 123.600 497.905  20.283  587.102  20.283  -2.89  4.34   0.49  1.16   -19.17731      6.182878 
1 1 1 -3  13 5  o 140.577 2.2470 130.831 22.700  22.700  187.222  8.9244  208.602  8.9244  1.76   0.74   -0.56 -0.56  -7.604523      4.493937 
1 1 1 -3  13 6  o 226.166 3.1640 220.413 296.900 296.900 499.432  20.235  525.299  20.235  0.41   -0.80  0.26  0.35   -5.718445      6.327972 
1 1 1 -3  13 7  o 307.866 4.2942 300.363 126.700 126.700 990.895  37.368  910.909  37.368  -1.53  2.06   0.29  0.97   12.99033       8.588415 
1 1 1 -3  13 8  o 81.955  2.3343 77.716  297.100 297.100 55.646   5.3451  79.890   5.3451  3.90   -7.61  2.53  3.51   -14.79102      4.668523 
1 1 1 -3  13 9  o 194.260 3.0406 187.048 95.800  95.800  386.135  16.703  369.814  16.703  -0.09  0.90   0.76  0.16   4.200974       6.081132 
1 1 1 -3  13 10 o 148.264 2.1722 143.031 73.100  73.100  257.090  9.0199  185.790  9.0199  1.45   4.77   0.44  -0.29  24.04489       4.344475 
1 1 1 -3  13 11 o 224.802 2.5598 219.123 303.200 303.200 516.327  16.274  495.710  16.274  0.43   -0.66  0.17  0.38   4.585571       5.119694 
1 1 1 -3  13 12 o 337.961 3.5620 329.116 320.200 320.200 1193.01  34.027  1098.18  34.027  3.10   -2.59  -0.30 1.65   14.02939       7.124028 
1 1 1 -3  13 13 o 183.216 2.2674 178.883 84.200  84.200  320.563  11.740  351.917  11.740  0.27   2.65   1.20  -0.25  -8.556778      4.534711 
1 1 1 -3  13 14 o 196.781 2.3194 192.225 289.000 289.000 415.390  12.885  360.937  12.885  1.55   -4.52  1.21  0.94   13.83598       4.638824 
1 1 1 -3  13 15 o 71.946  2.0015 59.904  218.700 218.700 57.317   4.0565  46.579   4.0565  -0.74  -0.59  -0.04 -0.18  7.462440       4.002995 
1 1 1 -3  13 16 o 140.337 1.9013 134.240 23.600  23.600  187.842  7.5404  206.598  7.5404  1.75   0.76   -0.66 -0.71  -6.682343      3.802577 
1 1 1 -3  13 17 o 127.870 1.4986 124.334 214.700 214.700 145.177  5.3928  183.117  5.3928  -3.13  -2.16  -0.25 -0.65  -14.83566      2.997277 
1 1 1 -3  13 18 o 158.319 1.7284 154.338 160.700 160.700 264.535  7.7313  237.523  7.7313  -2.06  0.72   -0.58 0.46   8.530838       3.456835 
1 1 1 -3  13 19 o 257.391 2.4309 250.594 210.000 210.000 589.774  17.610  741.680  17.610  -8.58  -4.95  -0.80 -1.39  -29.50876      4.861804 
1 1 1 -3  13 20 o 171.138 1.8653 166.482 270.600 270.600 243.870  8.9244  347.002  8.9244  0.07   -7.05  0.65  0.01   -30.13120      3.730555 
1 1 1 -3  13 21 o 99.126  1.7075 95.209  268.200 268.200 75.404   4.6770  124.321  4.6770  -0.17  -5.36  0.53  -0.03  -24.67432      3.414917 
1 1 1 -3  13 22 o 52.301  2.4929 47.042  77.000  77.000  33.455   3.6270  21.953   3.6270  0.42   1.84   0.39  -0.19  10.99558       4.985878 
1 1 1 -3  13 23 o 164.642 2.0599 160.217 2.7000  2.7000  270.834  9.5925  271.980  9.5925  0.11   0.01   -1.33 -0.12  -0.3478546     4.119835 
1 1 1 -3  13 24 o 235.328 2.4822 229.403 101.200 101.200 533.555  16.513  576.459  16.513  -0.13  0.67   0.08  0.03   -9.115768      4.964423 
1 1 1 -3  13 25 o 91.891  2.1896 85.249  60.400  60.400  78.411   5.6792  90.962   5.6792  1.14   2.00   0.76  -1.28  -6.829552      4.379237 
1 1 1 -3  13 26 o 96.987  2.2509 89.796  105.800 105.800 74.450   6.0610  116.304  6.0610  -1.17  4.11   0.51  0.32   -21.57710      4.501837 
1 1 1 -3  13 27 o 117.342 2.3849 112.308 300.400 300.400 154.626  7.8745  122.269  7.8745  1.58   -2.70  0.40  0.72   13.78750       4.769847 
1 1 1 -3  13 28 o 61.694  3.6233 56.057  179.600 179.600 34.600   6.2996  42.093   6.2996  -0.35  0.00   -0.08 0.00   -6.072468      7.246571 
1 1 1 -3  13 29 f 124.008 2.8400 119.632 210.800 210.800 126.898  9.8312  184.406  9.8312  -2.41  -1.44  -0.13 -0.24  -23.18710      5.679944 
1 1 1 -3  13 30 o 155.812 2.8173 151.971 68.900  68.900  253.701  12.408  233.991  12.408  0.35   0.91   0.32  -0.29  6.324936       5.634593 
1 1 1 -3  13 31 f 62.213  6.6355 54.502  0.0000  0.0000  39.181   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  13 32 o 109.905 3.1935 103.948 74.600  74.600  123.033  9.9266  120.169  9.9266  0.02   0.06   0.04  -0.02  1.302696       6.386921 
1 1 1 -3  13 33 o 48.955  9.1137 45.586  0.0000  0.0000  25.437   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  13 34 o 133.798 2.8723 130.454 232.400 232.400 206.979  10.786  155.390  10.786  -1.25  -1.62  0.05  -0.20  19.27895       5.744669 
1 1 1 -3  13 35 o 27.134  11.389 17.191  0.0000  0.0000  2.1476   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  13 36 o 47.711  13.844 43.643  0.0000  0.0000  25.628   13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  13 37 o 110.840 7.8148 108.034 0.0000  0.0000  127.423  17.324  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  13 38 o 118.005 5.4193 115.016 0.0000  0.0000  141.979  12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  13 39 o 38.531  13.319 28.895  0.0000  0.0000  15.988   12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  13 40 o 59.933  12.129 53.910  0.0000  0.0000  41.138   14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  13 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  14 1  o 97.799  1.8806 92.912  92.700  92.700  94.828   5.2019  96.594   5.2019  -0.02  0.38   1.93  0.18   -0.9027710     3.761236 
1 1 1 -3  14 2  o 183.899 2.3774 177.976 341.600 341.600 326.958  12.361  350.342  12.361  1.08   -0.36  -0.34 0.25   -6.358063      4.754857 
1 1 1 -3  14 3  o 34.841  3.3570 28.945  218.900 218.900 17.228   3.0543  8.2563   3.0543  -2.49  -2.00  -0.23 -1.06  13.27886       6.713940 
1 1 1 -3  14 4  o 74.542  2.1056 70.688  142.700 142.700 57.030   4.4383  54.215   4.4383  -0.64  0.49   -0.58 2.09   1.888687       4.211249 
1 1 1 -3  14 5  o 149.962 2.4571 145.035 112.500 112.500 240.673  10.404  210.177  10.404  -1.25  3.00   0.98  0.98   10.16777       4.914113 
1 1 1 -3  14 6  o 88.199  2.0609 82.972  286.700 286.700 55.885   4.9633  103.466  4.9633  2.81   -9.37  1.29  0.85   -26.97363      4.121800 
1 1 1 -3  14 7  o 122.957 2.5668 118.185 252.800 252.800 147.467  8.9244  155.390  8.9244  -0.31  -1.01  1.24  -0.85  -3.221542      5.133609 
1 1 1 -3  14 8  o 73.491  2.6406 46.191  43.500  43.500  54.978   5.4883  53.212   5.4883  0.08   0.08   -0.01 -0.12  1.201378       5.281198 
1 1 1 -3  14 9  o 332.169 4.6329 323.772 299.700 299.700 1122.80  43.524  1094.41  43.524  0.25   -0.44  0.20  0.35   4.274323       9.265846 
1 1 1 -3  14 10 o 32.335  4.2096 23.355  121.800 121.800 6.8245   3.6748  15.272   3.6748  -0.93  1.50   0.20  0.39   -13.39173      8.419117 
1 1 1 -3  14 11 o 221.400 7.5259 215.324 101.100 101.100 403.793  46.436  598.460  46.436  -0.82  4.17   0.56  0.23   -43.96265      15.05185 
1 1 1 -3  14 12 o 250.559 3.7394 243.952 126.800 126.800 542.861  26.296  723.306  26.296  -3.53  4.72   0.17  0.57   -36.00845      7.478779 
1 1 1 -3  14 13 o 88.605  2.7431 81.271  304.200 304.200 80.988   6.8723  76.359   6.8723  0.06   -0.09  0.01  0.02   2.612282       5.486150 
1 1 1 -3  14 14 o 260.702 3.1036 254.048 296.500 296.500 718.820  22.860  644.943  22.860  0.44   -0.88  0.05  0.07   14.16884       6.207193 
1 1 1 -3  14 15 o 221.817 2.6206 216.522 108.700 108.700 524.201  16.417  462.637  16.417  -1.59  4.69   1.54  1.18   13.87721       5.241119 
1 1 1 -3  14 16 o 185.162 2.4913 180.529 172.400 172.400 364.851  13.029  322.663  13.029  -1.56  0.21   -0.27 0.07   11.39220       4.982529 
1 1 1 -3  14 17 o 227.333 2.7362 221.161 118.000 118.000 576.125  17.515  462.828  17.515  -3.62  6.83   0.85  1.26   24.91876       5.472486 
1 1 1 -3  14 18 o 173.721 2.1793 169.008 303.400 303.400 282.479  10.690  322.615  10.690  1.22   -1.85  0.19  0.44   -11.55186      4.358528 
1 1 1 -3  14 19 o 132.359 1.6842 127.680 194.200 194.200 167.034  6.2996  183.833  6.2996  -0.10  -0.03  -0.00 -0.00  -6.345963      3.368361 
1 1 1 -3  14 20 o 106.033 1.5605 98.173  246.900 246.900 107.904  4.6770  117.210  4.6770  -0.47  -1.11  0.56  -0.59  -4.388374      3.120963 
1 1 1 -3  14 21 o 128.306 1.7505 123.503 118.000 118.000 157.155  6.3473  172.570  6.3473  -0.91  1.72   0.67  0.99   -6.007065      3.500930 
1 1 1 -3  14 22 o 82.793  1.9063 75.561  335.200 335.200 77.408   4.4383  60.371   4.4383  0.94   -0.44  -0.08 0.09   10.28916       3.812648 
1 1 1 -3  14 23 o 20.450  6.8412 9.7518  0.0000  0.0000  3.9611   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  14 24 o 79.178  2.4906 74.396  81.300  81.300  50.492   5.4883  76.502   5.4883  0.55   3.61   0.78  -0.24  -16.42480      4.981243 
1 1 1 -3  14 25 o 88.222  2.3164 81.380  96.700  96.700  66.241   5.7269  90.676   5.7269  -0.07  0.60   0.03  0.01   -13.84850      4.632828 
1 1 1 -3  14 26 o 265.574 2.7559 258.882 71.100  71.100  659.929  20.665  756.618  20.665  0.43   1.25   0.07  -0.06  -18.20377      5.511765 
1 1 1 -3  14 27 f 95.222  2.7150 90.164  254.900 254.900 85.426   7.3018  96.689   7.3018  -0.26  -0.98  0.45  -0.26  -5.914032      5.430080 
1 1 1 -3  14 28 o 54.859  4.1004 51.410  266.800 266.800 28.014   6.3473  32.786   6.3473  -0.03  -0.48  0.33  -0.04  -4.349728      8.200733 
1 1 1 -3  14 29 o 154.767 2.9843 150.907 273.100 273.100 220.915  13.029  261.385  13.029  0.09   -1.77  0.35  0.04   -13.07446      5.968547 
1 1 1 -3  14 30 o 22.849  9.1936 17.089  0.0000  0.0000  2.6248   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  14 31 o 75.141  3.3999 71.935  201.500 201.500 69.200   7.1109  45.863   7.1109  -1.20  -0.47  -0.11 -0.10  15.52879       6.799829 
1 1 1 -3  14 32 o 110.140 2.8425 107.411 67.000  67.000  111.627  8.8290  133.102  8.8290  0.40   0.94   0.14  -0.15  -9.749321      5.684930 
1 1 1 -3  14 33 o 88.135  5.2524 84.344  0.0000  0.0000  78.649   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  14 34 o 96.554  5.5358 93.480  0.0000  0.0000  94.637   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  14 35 o 33.494  13.090 29.443  0.0000  0.0000  8.9721   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  14 36 o 32.864  13.053 23.675  0.0000  0.0000  8.1131   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  14 37 o 41.044  14.289 37.719  0.0000  0.0000  18.469   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  14 38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  14 39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  14 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  15 1  o 38.721  2.0680 31.050  341.600 341.600 12.695   2.2430  17.515   2.2430  1.09   -0.36  -0.34 0.26   -6.224174      4.136051 
1 1 1 -3  15 2  f 119.271 1.7825 116.129 159.800 159.800 143.029  6.0132  141.693  6.0132  -0.20  0.07   -1.21 1.02   0.5601807      3.565034 
1 1 1 -3  15 3  o 209.521 2.7571 204.149 338.400 338.400 416.679  16.322  463.496  16.322  2.06   -0.82  -0.46 0.43   -11.17249      5.514223 
1 1 1 -3  15 4  f 62.696  2.0455 54.169  20.000  20.000  39.897   3.6270  38.800   3.6270  0.14   0.05   -0.28 -0.24  0.8753777      4.091018 
1 1 1 -3  15 5  o 68.329  2.9257 61.141  268.700 268.700 36.366   5.5360  58.510   5.5360  -0.02  -0.87  0.05  -0.00  -16.20403      5.851392 
1 1 1 -3  15 6  o 254.779 3.7842 248.086 179.700 179.700 623.706  27.250  679.782  27.250  -1.50  0.01   -0.42 0.00   -11.00478      7.568302 
1 1 1 -3  15 7  o 210.681 3.0531 205.440 180.000 180.000 427.560  18.183  462.637  18.183  -0.92  0.00   -0.22 0.00   -8.324738      6.106283 
1 1 1 -3  15 8  o 65.353  2.7568 58.699  115.700 115.700 27.966   4.8201  60.753   4.8201  -1.10  2.29   0.10  0.13   -25.08426      5.513563 
1 1 1 -3  15 9  o 238.519 3.8847 232.398 133.400 133.400 555.890  26.201  586.768  26.201  -0.51  0.53   0.02  0.30   -6.472748      7.769489 
1 1 1 -3  15 10 o 213.500 3.4984 207.996 105.700 105.700 412.861  21.046  504.062  21.046  -0.81  2.89   0.35  0.21   -21.35846      6.996701 
1 1 1 -3  15 11 o 53.062  3.3983 37.107  79.300  79.300  24.244   5.0588  32.548   5.0588  0.14   0.76   0.18  -0.07  -7.824863      6.796624 
1 1 1 -3  15 12 o 174.546 3.5042 170.124 147.200 147.200 287.538  17.276  324.476  17.276  -0.59  0.38   -0.04 0.08   -10.58133      7.008429 
1 1 1 -3  15 13 o 122.496 3.4783 116.812 155.300 155.300 170.232  11.979  132.148  11.979  -2.67  1.23   -0.48 0.56   15.54492       6.956628 
1 1 1 -3  15 14 o 181.513 3.4574 177.096 296.700 296.700 304.289  17.706  358.074  17.706  1.15   -2.28  0.36  0.48   -14.81580      6.914726 
1 1 1 -3  15 15 o 177.624 3.6399 173.139 307.700 307.700 288.826  18.231  345.904  18.231  2.10   -2.71  0.25  0.95   -16.06706      7.279757 
1 1 1 -3  15 16 o 42.822  5.1186 37.002  136.200 136.200 33.311   5.6792  7.7790   5.6792  -2.72  2.61   -0.02 0.56   29.58408       10.23718 
1 1 1 -3  15 17 o 151.863 3.6555 146.941 7.2000  7.2000  233.132  15.701  229.935  15.701  0.13   0.02   -0.35 -0.09  1.052765       7.310956 
1 1 1 -3  15 18 o 155.072 3.6498 150.846 52.100  52.100  227.453  15.988  255.801  15.988  0.25   0.32   0.01  -0.04  -9.140289      7.299605 
1 1 1 -3  15 19 o 217.867 4.1513 211.785 147.600 147.600 412.431  25.389  546.823  25.389  -6.56  4.16   -0.69 1.47   -30.84244      8.302508 
1 1 1 -3  15 20 o 61.948  4.0638 54.748  125.300 125.300 36.318   7.1109  40.900   7.1109  -0.27  0.38   0.13  0.37   -3.697891      8.127635 
1 1 1 -3  15 21 o 291.196 2.9853 283.805 106.200 106.200 822.906  24.578  878.648  24.578  -0.37  1.29   0.32  0.20   -9.571136      5.970631 
1 1 1 -3  15 22 o 71.993  2.1466 54.001  138.100 138.100 45.338   4.3429  58.939   4.3429  -0.63  0.56   -0.01 0.12   -9.446304      4.293181 
1 1 1 -3  15 23 o 101.574 2.1810 99.016  171.900 171.900 120.790  6.2041  87.287   6.2041  -4.51  0.64   -1.10 0.32   16.49162       4.361968 
1 1 1 -3  15 24 o 43.574  3.8118 19.372  104.200 104.200 21.237   4.6770  17.085   4.6770  -0.03  0.13   0.02  0.01   4.764263       7.623691 
1 1 1 -3  15 25 o 64.856  3.0989 20.058  144.600 144.600 44.431   5.6792  40.136   5.6792  -0.46  0.32   -0.19 0.54   3.311291       6.197854 
1 1 1 -3  15 26 o 97.742  2.5552 93.758  95.700  95.700  97.691   7.0632  94.064   7.0632  -0.01  0.10   0.05  0.01   1.855415       5.110492 
1 1 1 -3  15 27 o 86.141  2.5921 82.038  246.100 246.100 68.532   6.2996  80.701   6.2996  -0.27  -0.60  0.10  -0.11  -7.063797      5.184208 
1 1 1 -3  15 28 o 75.472  3.3033 68.644  278.600 278.600 45.338   6.9200  70.823   6.9200  0.08   -0.50  0.02  0.01   -16.88351      6.606509 
1 1 1 -3  15 29 o 85.017  3.0783 80.865  14.300  14.300  75.881   7.3972  69.773   7.3972  0.16   0.04   -0.03 -0.02  3.592644       6.156603 
1 1 1 -3  15 30 o 69.178  5.1395 64.291  0.0000  0.0000  48.392   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  15 31 o 148.311 3.3379 144.545 89.400  89.400  209.175  13.983  235.614  13.983  0.01   0.49   0.06  -0.00  -8.913422      6.675840 
1 1 1 -3  15 32 o 85.291  5.1199 81.363  0.0000  0.0000  73.686   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  15 33 o 46.772  9.9411 43.395  0.0000  0.0000  23.910   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  15 34 o 30.518  11.716 19.637  0.0000  0.0000  7.6836   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  15 35 o 71.660  8.1583 65.582  0.0000  0.0000  53.690   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  15 36 o 131.872 7.9075 128.531 0.0000  0.0000  181.733  20.855  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  15 37 o 67.891  10.861 63.744  0.0000  0.0000  50.397   14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  15 38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  16 1  o 167.538 2.3122 162.845 231.700 231.700 320.515  10.881  244.300  10.881  -3.21  -4.06  0.16  -0.69  22.74562       4.624311 
1 1 1 -3  16 2  o 150.555 2.1184 144.758 114.700 114.700 230.746  9.0199  223.206  9.0199  -0.15  0.32   0.16  0.19   2.504211       4.236764 
1 1 1 -3  16 3  o 168.374 2.2758 163.859 67.000  67.000  274.318  10.833  293.694  10.833  0.42   1.00   0.34  -0.35  -5.753845      4.551597 
1 1 1 -3  16 4  o 93.023  1.8177 85.941  210.300 210.300 80.224   4.7724  93.253   4.7724  -1.08  -0.63  -0.18 -0.32  -7.002945      3.635437 
1 1 1 -3  16 5  o 149.358 2.2372 144.036 37.300  37.300  250.551  9.4016  197.816  9.4016  1.92   1.46   -0.07 -0.24  17.65399       4.474435 
1 1 1 -3  16 6  o 155.857 2.1439 150.107 176.500 176.500 238.191  9.4494  248.356  9.4494  -0.75  0.05   -0.68 0.08   -3.261078      4.287783 
1 1 1 -3  16 7  o 179.622 2.9755 174.977 209.300 209.300 298.276  15.081  349.722  15.081  -1.12  -0.63  -0.07 -0.12  -14.32080      5.950951 
1 1 1 -3  16 8  o 102.396 3.6131 98.803  108.800 108.800 88.528   10.356  123.414  10.356  -0.43  1.27   0.11  0.08   -17.03497      7.226228 
1 1 1 -3  16 9  o 171.851 3.8829 167.289 65.300  65.300  259.714  18.756  335.978  18.756  1.16   2.53   0.24  -0.28  -22.18877      7.765705 
1 1 1 -3  16 10 o 190.463 3.2574 185.639 0.0000  0.0000  363.323  12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  16 11 o 182.007 3.5713 177.372 32.700  32.700  319.274  18.374  346.000  18.374  0.73   0.47   -0.12 -0.26  -7.341873      7.142651 
1 1 1 -3  16 12 o 37.460  4.9372 30.431  310.000 310.000 9.3062   5.0110  20.378   5.0110  0.91   -1.09  0.05  0.28   -15.16041      9.874463 
1 1 1 -3  16 13 o 89.232  4.1517 84.792  273.600 273.600 51.637   9.8789  114.538  9.8789  0.32   -4.98  0.51  0.07   -35.24523      8.303411 
1 1 1 -3  16 14 o 237.180 4.1191 231.182 280.900 280.900 561.760  27.632  569.110  27.632  0.01   -0.07  0.05  0.02   -1.549362      8.238174 
1 1 1 -3  16 15 o 60.550  5.0220 57.265  246.200 246.200 19.662   7.3972  60.753   7.3972  -1.64  -3.72  0.31  -0.34  -34.50285      10.04408 
1 1 1 -3  16 16 o 218.178 4.0145 212.867 285.400 285.400 489.458  24.769  467.553  24.769  0.18   -0.66  0.39  0.23   5.020081       8.029085 
1 1 1 -3  16 17 o 156.391 4.2435 152.485 326.900 326.900 257.519  18.756  234.803  18.756  0.48   -0.31  -0.07 0.16   7.262802       8.487037 
1 1 1 -3  16 18 o 84.385  4.3007 78.173  110.400 110.400 69.391   10.261  74.020   10.261  -0.11  0.29   0.28  0.25   -2.742928      8.601384 
1 1 1 -3  16 19 o 81.914  4.1741 77.150  99.800  99.800  45.529   9.2107  93.778   9.2107  -0.61  3.53   0.39  0.14   -29.45119      8.348289 
1 1 1 -3  16 20 o 133.781 3.9856 130.410 77.400  77.400  181.113  15.081  179.109  15.081  0.01   0.04   0.08  -0.04  0.7491455      7.971124 
1 1 1 -3  16 21 o 104.653 4.2878 100.473 37.000  37.000  99.982   12.647  121.315  12.647  0.60   0.45   -0.04 -0.15  -10.19210      8.575558 
1 1 1 -3  16 22 o 115.821 3.7906 112.948 290.900 290.900 129.094  12.408  141.168  12.408  0.24   -0.63  0.31  0.28   -5.212448      7.581230 
1 1 1 -3  16 23 o 113.034 2.3637 110.020 344.000 344.000 118.594  7.5404  138.066  7.5404  1.33   -0.38  -0.35 0.22   -8.613075      4.727327 
1 1 1 -3  16 24 f 60.045  2.9671 52.096  342.900 342.900 31.975   5.0110  40.756   5.0110  0.40   -0.12  -0.05 0.04   -7.312263      5.934103 
1 1 1 -3  16 25 o 41.158  5.1599 35.918  0.0000  0.0000  17.085   4.2474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  16 26 o 77.859  3.0228 73.795  317.600 317.600 67.005   6.6336  55.312   6.6336  0.33   -0.30  -0.01 0.07   7.508705       6.045667 
1 1 1 -3  16 27 f 125.767 2.6604 122.446 203.200 203.200 149.233  9.4494  169.230  9.4494  -1.09  -0.47  -0.27 -0.28  -7.949776      5.320745 
1 1 1 -3  16 28 o 19.691  8.3742 8.8802  0.0000  0.0000  0.2863   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  16 29 o 125.706 3.0470 122.589 166.800 166.800 158.110  10.833  160.782  10.833  -0.09  0.02   -0.11 0.06   -1.063011      6.094000 
1 1 1 -3  16 30 o 26.472  9.1949 21.863  0.0000  0.0000  6.6814   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  16 31 o 33.915  9.9265 26.149  0.0000  0.0000  12.456   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  16 32 o 163.017 5.2257 158.889 0.0000  0.0000  270.309  17.038  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  16 33 o 71.486  6.9431 63.477  0.0000  0.0000  52.783   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  16 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  16 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  16 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  17 1  o 80.422  1.9539 70.608  179.000 179.000 68.723   4.4383  60.896   4.4383  -0.57  0.01   -0.17 0.01   4.866020       3.907729 
1 1 1 -3  17 2  o 289.871 3.2776 282.607 115.700 115.700 858.508  26.869  827.440  26.869  -0.25  0.52   0.14  0.17   5.359009       6.555140 
1 1 1 -3  17 3  o 162.719 2.3435 158.596 157.700 157.700 265.966  10.786  264.439  10.786  -0.01  0.00   -0.00 0.00   0.4692688      4.686985 
1 1 1 -3  17 4  o 169.745 2.5109 164.921 179.400 179.400 242.820  11.931  338.459  11.931  -7.88  0.09   -1.15 0.03   -28.17139      5.021767 
1 1 1 -3  17 5  f 118.081 2.3727 114.026 342.600 342.600 143.506  7.9222  135.870  7.9222  0.29   -0.09  -0.10 0.07   3.233307       4.745392 
1 1 1 -3  17 6  o 95.521  2.1022 89.302  322.200 322.200 92.776   5.6792  89.960   5.6792  0.20   -0.16  -0.10 0.38   1.473869       4.204455 
1 1 1 -3  17 7  o 147.386 2.9397 142.126 198.600 198.600 198.580  12.217  237.904  12.217  -0.12  -0.04  -0.00 -0.00  -13.34067      5.879497 
1 1 1 -3  17 8  o 89.186  2.3864 82.347  199.500 199.500 101.605  5.8701  60.419   5.8701  -5.01  -1.77  -0.58 -0.47  23.08981       4.772841 
1 1 1 -3  17 9  o 124.638 2.4689 121.332 128.700 128.700 167.368  8.6858  144.365  8.6858  -0.48  0.61   0.02  0.10   9.227898       4.937817 
1 1 1 -3  17 10 o 43.580  4.3388 25.888  3.3000  3.3000  18.374   5.3451  19.853   5.3451  0.12   0.01   -0.13 -0.01  -1.697380      8.677566 
1 1 1 -3  17 11 o 148.618 4.7534 144.870 284.500 284.500 194.476  19.853  252.270  19.853  0.22   -0.85  0.06  0.03   -19.44371      9.506764 
1 1 1 -3  17 12 o 161.702 4.5705 156.967 16.400  16.400  265.919  20.903  260.717  20.903  0.11   0.03   -0.14 -0.09  1.608490       9.141081 
1 1 1 -3  17 13 o 74.460  2.4355 56.167  0.0000  0.0000  55.503   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  17 14 o 265.984 5.0559 259.213 192.600 192.600 711.757  38.036  716.291  38.036  -0.05  -0.01  -0.10 -0.05  -0.8522644     10.11178 
1 1 1 -3  17 15 o 150.995 4.4496 147.158 244.100 244.100 250.456  18.946  209.795  18.946  -0.20  -0.41  0.02  -0.03  13.46437       8.899124 
1 1 1 -3  17 16 o 201.386 4.4886 196.294 214.400 214.400 433.764  25.532  384.704  25.532  -0.31  -0.21  -0.01 -0.03  12.18068       8.977232 
1 1 1 -3  17 17 o 178.873 4.7001 174.216 301.200 301.200 335.166  23.767  311.066  23.767  0.33   -0.54  0.13  0.25   6.736801       9.400221 
1 1 1 -3  17 18 o 87.553  4.1442 81.016  197.800 197.800 89.960   10.165  65.525   10.165  -0.77  -0.25  -0.08 -0.05  13.95430       8.288469 
1 1 1 -3  17 19 o 261.219 4.5035 254.603 0.0000  0.0000  685.890  23.528  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  17 20 o 36.655  5.6636 22.437  0.0000  0.0000  13.554   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  17 21 o 93.669  3.2098 91.269  0.0000  0.0000  88.003   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  17 22 o 67.636  3.7397 61.313  0.0000  0.0000  45.958   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  17 23 o 71.341  8.1278 64.975  0.0000  0.0000  52.115   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  17 24 o 93.297  5.6268 89.828  0.0000  0.0000  88.146   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  17 25 o 28.094  11.399 12.243  0.0000  0.0000  4.1043   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  17 26 o 78.291  4.0232 74.965  0.0000  0.0000  61.755   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  17 27 o 35.931  13.067 30.916  0.0000  0.0000  12.265   12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  17 28 o 91.550  4.8480 88.435  0.0000  0.0000  84.901   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  17 29 o 39.785  14.413 30.481  0.0000  0.0000  16.274   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  17 30 o 30.804  13.473 21.000  0.0000  0.0000  0.3818   15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  17 31 o 81.145  11.645 76.536  0.0000  0.0000  71.872   18.899  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  17 32 o 56.590  14.709 49.396  0.0000  0.0000  38.561   16.799  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  17 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  17 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  18 1  o 119.894 2.2814 116.255 73.700  73.700  137.923  7.7313  150.235  7.7313  0.12   0.41   0.09  -0.06  -5.134880      4.562879 
1 1 1 -3  18 2  o 175.779 2.4591 171.287 208.800 208.800 296.319  12.217  323.283  12.217  -0.96  -0.53  -0.18 -0.28  -7.669891      4.918197 
1 1 1 -3  18 3  f 133.654 2.4976 130.066 306.900 306.900 198.532  9.4016  160.544  9.4016  1.18   -1.56  0.09  0.30   14.21152       4.995175 
1 1 1 -3  18 4  o 68.333  2.6241 62.767  170.900 170.900 43.047   5.0588  50.731   5.0588  -1.14  0.18   -0.68 0.23   -5.622185      5.248113 
1 1 1 -3  18 5  f 58.433  2.4570 51.950  242.400 242.400 32.452   4.0565  36.032   4.0565  -0.15  -0.29  0.10  -0.15  -3.062763      4.913977 
1 1 1 -3  18 6  o 101.540 2.4782 94.644  152.100 152.100 98.359   7.1109  108.429  7.1109  -0.42  0.22   -0.08 0.12   -4.958519      4.956325 
1 1 1 -3  18 7  o 67.242  2.4652 55.835  120.900 120.900 54.024   4.6292  37.368   4.6292  -1.01  1.68   0.19  0.36   12.38489       4.930445 
1 1 1 -3  18 8  o 172.837 2.8216 168.419 200.000 200.000 304.671  13.792  294.601  13.792  -0.22  -0.08  -0.09 -0.08  2.913086       5.643250 
1 1 1 -3  18 9  o 89.227  2.5548 85.465  27.200  27.200  68.484   6.3950  92.012   6.3950  1.55   0.80   -0.17 -0.24  -13.18436      5.109651 
1 1 1 -3  18 10 o 90.755  1.9878 85.807  163.500 163.500 95.448   5.0588  70.488   5.0588  -1.66  0.49   -0.19 0.12   13.75111       3.975570 
1 1 1 -3  18 11 o 65.329  3.4999 60.888  266.300 266.300 50.588   6.3950  35.841   6.3950  -0.06  -0.95  0.16  -0.02  11.28655       6.999865 
1 1 1 -3  18 12 o 215.124 3.4866 209.641 281.200 281.200 439.539  21.189  491.749  21.189  0.16   -0.81  0.10  0.04   -12.13492      6.973248 
1 1 1 -3  18 13 o 179.589 5.4344 175.040 0.0000  0.0000  324.762  19.519  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  18 14 o 159.256 5.1543 155.225 0.0000  0.0000  255.324  16.417  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  18 15 o 145.459 4.9050 141.775 0.0000  0.0000  212.945  14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  18 16 o 109.421 5.2338 106.320 0.0000  0.0000  120.646  11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  18 17 o 96.699  5.5029 91.949  0.0000  0.0000  94.351   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  18 18 o 252.654 5.4778 246.259 0.0000  0.0000  644.657  27.680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  18 19 o 155.977 4.2683 152.026 0.0000  0.0000  244.872  13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  18 20 o 66.246  7.0240 59.981  0.0000  0.0000  44.717   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  18 21 o 91.753  6.7878 87.250  0.0000  0.0000  85.808   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  18 22 o 87.999  6.9689 83.821  0.0000  0.0000  79.079   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  18 23 o 44.422  11.898 41.365  0.0000  0.0000  21.810   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  18 24 o 150.640 6.1619 146.827 0.0000  0.0000  231.175  18.565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  18 25 o 47.007  13.016 43.268  0.0000  0.0000  24.960   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  18 26 o 24.130  11.147 6.6176  0.0000  0.0000  -8.1608  12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  18 27 o 59.437  11.249 56.707  0.0000  0.0000  39.181   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  18 28 o 65.353  10.333 61.125  0.0000  0.0000  45.815   13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  18 29 o 77.235  8.9596 73.307  0.0000  0.0000  63.044   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  18 30 o 42.441  15.497 37.919  0.0000  0.0000  20.235   17.133  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  18 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  18 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  19 1  o 63.682  2.5179 52.418  12.200  12.200  41.902   4.5338  39.468   4.5338  0.23   0.05   -0.23 -0.10  1.910999       5.035882 
1 1 1 -3  19 2  f 211.611 2.8467 206.205 207.400 207.400 444.168  17.038  454.906  17.038  -0.44  -0.23  -0.41 -0.59  -2.537170      5.693454 
1 1 1 -3  19 3  o 90.672  2.5699 85.971  356.600 356.600 86.142   6.5859  78.888   6.5859  0.18   -0.01  -0.03 0.00   4.000183       5.139811 
1 1 1 -3  19 4  o 64.729  2.4629 57.812  177.700 177.700 37.273   4.4861  47.056   4.4861  -1.45  0.06   -0.60 0.05   -7.557266      4.925781 
1 1 1 -3  19 5  o 55.918  2.6860 48.283  22.500  22.500  26.153   4.1997  37.082   4.1997  0.73   0.30   -0.08 -0.08  -9.772243      5.372014 
1 1 1 -3  19 6  o 130.796 2.6105 127.268 34.500  34.500  160.067  9.6403  183.690  9.6403  1.08   0.74   -0.13 -0.34  -9.030632      5.221030 
1 1 1 -3  19 7  o 40.904  3.1143 32.312  11.000  11.000  13.172   3.5316  20.903   3.5316  1.07   0.21   -0.25 -0.10  -9.450436      6.228689 
1 1 1 -3  19 8  f 71.003  2.6924 67.161  15.100  15.100  37.463   5.2496  65.716   5.2496  5.71   1.54   -1.34 -0.78  -19.89552      5.384829 
1 1 1 -3  19 9  o 33.837  7.0064 29.215  0.0000  0.0000  12.026   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  19 10 o 37.540  6.7272 29.070  0.0000  0.0000  14.699   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  19 11 o 24.280  8.1946 16.356  0.0000  0.0000  5.6314   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  19 12 o 104.382 3.2314 101.536 184.300 184.300 92.967   9.4494  127.757  9.4494  -3.07  -0.23  -0.70 -0.11  -16.66508      6.462724 
1 1 1 -3  19 13 o 107.227 3.0495 104.489 34.900  34.900  128.044  9.2107  103.991  9.2107  0.57   0.40   -0.03 -0.07  11.21587       6.098984 
1 1 1 -3  19 14 o 247.766 5.4607 241.490 0.0000  0.0000  620.461  27.060  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  19 15 o 52.250  5.6629 47.343  0.0000  0.0000  27.632   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  19 16 f 128.860 3.2754 125.598 165.900 165.900 174.050  11.931  161.069  11.931  -0.29  0.07   -0.06 0.03   5.036827       6.550771 
1 1 1 -3  19 17 o 64.688  8.0415 61.482  0.0000  0.0000  42.999   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  19 18 o 108.815 4.7805 105.179 0.0000  0.0000  119.596  10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  19 19 o 63.977  7.5342 60.226  0.0000  0.0000  42.045   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  19 20 o 84.563  6.5183 80.769  0.0000  0.0000  73.018   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  19 21 o 140.284 6.6849 136.731 0.0000  0.0000  201.348  18.756  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  19 22 o 56.304  11.290 50.540  0.0000  0.0000  35.077   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  19 23 o 63.604  10.280 58.698  0.0000  0.0000  43.095   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  19 24 o 85.225  7.0837 82.116  0.0000  0.0000  75.070   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  19 25 o 28.532  11.619 21.811  0.0000  0.0000  4.7724   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  19 26 f 21.874  9.9283 4.0031  0.0000  0.0000  -4.1043  9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  19 27 o 66.331  9.3533 63.490  0.0000  0.0000  47.056   12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  19 28 o 89.839  8.5526 85.392  0.0000  0.0000  85.378   15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  19 29 o 27.453  12.040 23.007  0.0000  0.0000  0.0954   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  20 1  o 107.090 2.7731 104.447 115.500 115.500 115.015  8.3994  115.588  8.3994  -0.01  0.02   0.10  0.12   -0.2673798     5.546100 
1 1 1 -3  20 2  o 97.566  2.5447 93.851  110.000 110.000 90.819   7.0154  100.555  7.0154  -0.12  0.32   0.06  0.05   -4.989304      5.089418 
1 1 1 -3  20 3  o 84.173  3.3149 80.912  243.600 243.600 91.535   7.6836  53.737   7.6836  -1.77  -3.58  0.41  -0.54  22.45216       6.629743 
1 1 1 -3  20 4  o 183.208 3.2787 178.786 247.300 247.300 339.557  16.990  336.932  16.990  -0.05  -0.12  0.47  -0.48  0.7163544      6.557365 
1 1 1 -3  20 5  o 159.180 3.2091 155.010 354.300 354.300 217.335  14.317  296.223  14.317  3.40   -0.34  -0.38 0.08   -24.77953      6.418108 
1 1 1 -3  20 6  o 230.862 3.7520 225.019 0.0000  0.0000  535.750  17.324  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  20 7  f 128.595 3.5242 125.216 112.700 112.700 194.523  12.695  141.406  12.695  -1.03  2.45   0.26  0.27   20.65282       7.048327 
1 1 1 -3  20 8  o 132.742 3.7881 129.381 34.300  34.300  180.206  14.222  176.197  14.222  0.04   0.03   -0.01 -0.02  1.510010       7.576208 
1 1 1 -3  20 9  o 53.365  4.6503 43.252  0.0000  0.0000  28.730   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  20 10 o 28.590  8.0220 20.348  0.0000  0.0000  8.6381   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  20 11 o 117.948 3.1704 115.062 333.100 333.100 152.574  10.547  128.569  10.547  1.37   -0.69  -0.24 0.33   10.17622       6.340717 
1 1 1 -3  20 12 o 131.850 3.3050 128.609 65.100  65.100  184.692  12.313  166.557  12.313  0.37   0.79   0.20  -0.23  6.877197       6.610058 
1 1 1 -3  20 13 o 153.615 4.5203 149.725 0.0000  0.0000  238.191  13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  20 14 o 67.283  4.7169 64.623  0.0000  0.0000  45.767   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  20 15 o 122.794 3.2703 119.709 177.000 177.000 152.908  11.358  151.858  11.358  -0.03  0.00   -0.09 0.01   0.4275131      6.540684 
1 1 1 -3  20 16 o 152.251 3.2809 148.566 224.500 224.500 239.193  14.126  229.505  14.126  -0.38  -0.37  -0.01 -0.52  3.181595       6.561827 
1 1 1 -3  20 17 f 147.229 4.2625 143.500 0.0000  0.0000  219.006  12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  20 18 o 75.257  4.8829 72.501  0.0000  0.0000  57.460   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  20 19 o 28.377  9.4264 11.340  0.0000  0.0000  8.2085   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  20 20 o 105.631 4.9246 102.956 0.0000  0.0000  113.392  10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  20 21 o 108.348 5.0214 105.606 0.0000  0.0000  119.406  10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  20 22 o 72.873  8.4809 69.161  0.0000  0.0000  55.742   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  20 23 o 37.196  13.778 26.223  0.0000  0.0000  14.174   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  20 24 o 115.499 7.4169 112.574 0.0000  0.0000  139.211  17.133  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  20 25 o 82.652  7.6218 79.742  0.0000  0.0000  71.491   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  20 26 o 30.587  12.591 25.734  0.0000  0.0000  6.0132   12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  21 1  o 129.285 3.3038 126.013 0.0000  0.0000  168.036  8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  21 2  o 50.210  3.8020 45.675  0.0000  0.0000  25.389   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  21 3  o 50.333  3.4608 46.599  0.0000  0.0000  25.485   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  21 4  o 58.614  3.3790 55.379  0.0000  0.0000  34.552   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  21 5  o 52.438  4.0955 48.306  0.0000  0.0000  27.728   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  21 6  o 110.960 3.2043 107.987 0.0000  0.0000  123.748  7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  21 7  o 141.160 5.6122 137.585 0.0000  0.0000  202.350  15.844  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  21 8  o 95.353  5.5055 92.855  0.0000  0.0000  92.298   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  21 9  o 65.660  6.4326 61.196  0.0000  0.0000  44.049   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  21 10 o 25.428  9.4137 13.834  0.0000  0.0000  5.5360   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  21 11 o 42.249  5.5915 20.836  0.0000  0.0000  18.183   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  21 12 o 46.282  5.7745 41.027  0.0000  0.0000  21.858   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  21 13 o 50.932  5.0131 45.880  0.0000  0.0000  26.344   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  21 14 o 44.055  6.2831 39.358  0.0000  0.0000  19.901   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  21 15 o 31.015  9.3265 24.923  0.0000  0.0000  10.356   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  21 16 o 69.204  5.3445 66.691  0.0000  0.0000  48.822   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  21 17 o 80.925  5.2486 76.550  0.0000  0.0000  66.718   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  21 18 o 154.018 5.9803 150.117 0.0000  0.0000  243.441  18.421  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  21 19 o 17.593  8.3814 7.8802  0.0000  0.0000  -9.1630  8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  21 20 o 50.858  7.6479 46.177  0.0000  0.0000  27.060   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  21 21 o 34.835  11.024 30.166  0.0000  0.0000  13.410   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  21 22 o 75.175  6.8562 71.955  0.0000  0.0000  58.796   10.308  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  22 1  o 28.593  10.801 24.026  0.0000  0.0000  6.9677   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  22 2  o 22.574  9.1477 5.2412  0.0000  0.0000  2.6725   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  22 3  o 96.830  4.3372 94.379  0.0000  0.0000  94.923   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  22 4  o 15.718  7.4763 3.0646  0.0000  0.0000  -7.4927  6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  22 5  o 67.553  4.7687 63.496  0.0000  0.0000  46.340   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  22 6  o 163.422 9.0967 159.284 0.0000  0.0000  282.240  29.732  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  22 7  o 32.105  14.406 25.944  0.0000  0.0000  -3.0543  19.233  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  22 8  o 126.950 9.6050 123.734 0.0000  0.0000  171.234  24.387  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  22 9  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  22 10 o 67.439  6.2982 64.986  0.0000  0.0000  46.722   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  22 11 o 78.036  5.8099 73.973  0.0000  0.0000  62.375   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  22 12 o 18.152  8.5208 4.3381  0.0000  0.0000  -7.3972  7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  22 13 o 111.836 6.4010 108.683 0.0000  0.0000  129.141  14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  22 14 o 33.610  11.202 28.056  0.0000  0.0000  12.170   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  22 15 o 78.887  6.5336 74.749  0.0000  0.0000  64.332   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  22 16 o 38.165  12.409 32.346  0.0000  0.0000  16.417   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  22 17 o 24.603  10.465 9.4014  0.0000  0.0000  1.6226   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  23 1  o 40.385  11.868 34.587  0.0000  0.0000  18.612   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  23 2  o 37.937  9.5079 33.094  0.0000  0.0000  15.988   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  23 3  o 34.886  9.8799 31.542  0.0000  0.0000  13.506   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  23 4  o 114.744 4.3463 111.677 0.0000  0.0000  133.627  9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  23 5  o 35.314  8.3622 28.952  0.0000  0.0000  13.649   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -3  23 6  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  23 7  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  23 8  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -3  23 9  o 143.810 11.997 140.170 0.0000  0.0000  232.273  34.505  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  0  1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  0  2  f 465.371 11.584 465.135 0.0000  0.0000  2185.24  107.665 2185.24  107.665 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  3  o 196.408 3.2580 183.095 0.0000  0.0000  386.231  12.790  386.231  12.790  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  4  o 14.192  2.1059 0.2339  0.0000  0.0000  2.0999   0.5727  2.0999   0.5727  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  5  o 225.752 3.5217 145.152 0.0000  0.0000  510.123  15.892  510.123  15.892  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  6  o 391.184 6.2866 386.244 0.0000  0.0000  1532.23  49.156  1532.23  49.156  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  7  f 108.225 2.0522 9.7707  0.0000  0.0000  117.258  4.4383  117.258  4.4383  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  8  o 602.129 12.054 602.115 0.0000  0.0000  3635.19  145.033 3635.19  145.033 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  9  o 39.591  1.5724 0.9417  0.0000  0.0000  15.749   1.2408  15.749   1.2408  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  10 o 93.980  1.8806 22.882  0.0000  0.0000  88.433   3.5316  88.433   3.5316  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  11 o 252.987 4.5874 252.461 0.0000  0.0000  640.934  23.194  640.934  23.194  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  12 o 235.161 4.3768 223.499 0.0000  0.0000  553.838  20.569  553.838  20.569  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  13 o 500.610 8.8816 500.610 0.0000  0.0000  2514.06  88.862  2514.06  88.862  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  14 o 41.579  2.4276 27.072  0.0000  0.0000  17.467   2.0044  17.467   2.0044  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  15 o 541.649 10.887 541.649 0.0000  0.0000  2944.39  117.831 2944.39  117.831 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  16 o 307.317 5.5947 307.302 0.0000  0.0000  945.844  34.361  945.844  34.361  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  17 o 345.665 6.0860 345.665 0.0000  0.0000  1196.54  42.045  1196.54  42.045  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  18 o 280.416 5.2033 280.416 0.0000  0.0000  787.400  29.159  787.400  29.159  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  19 o 240.100 4.7447 240.090 0.0000  0.0000  577.318  22.764  577.318  22.764  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  20 o 333.614 6.3280 333.614 0.0000  0.0000  1114.79  42.188  1114.79  42.188  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  21 o 436.513 7.7460 436.513 0.0000  0.0000  1908.82  67.577  1908.82  67.577  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  22 o 348.963 6.2613 346.974 0.0000  0.0000  1219.59  43.668  1219.59  43.668  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  23 o 48.504  6.3203 0.7469  0.0000  0.0000  24.721   5.9655  24.721   5.9655  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  24 o 189.795 4.5445 189.693 0.0000  0.0000  360.985  17.228  360.985  17.228  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  25 o 331.411 6.0093 331.411 0.0000  0.0000  1100.28  39.802  1100.28  39.802  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  26 o 332.013 6.3586 332.013 0.0000  0.0000  1104.67  42.188  1104.67  42.188  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  27 o 150.894 3.6260 150.803 0.0000  0.0000  228.169  10.929  228.169  10.929  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  28 o 79.945  4.8424 60.464  0.0000  0.0000  64.666   7.6836  64.666   7.6836  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  29 o 207.461 4.8944 207.457 0.0000  0.0000  431.521  20.283  431.521  20.283  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  30 o 113.396 4.8379 113.262 0.0000  0.0000  129.428  10.929  129.428  10.929  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  31 o 187.955 4.4617 187.955 0.0000  0.0000  354.256  16.751  354.256  16.751  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  32 o 89.206  4.7905 85.434  0.0000  0.0000  80.367   8.4949  80.367   8.4949  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  33 o 168.426 4.5410 168.426 0.0000  0.0000  284.674  15.272  284.674  15.272  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  34 o 129.969 5.0842 129.923 0.0000  0.0000  169.993  13.172  169.993  13.172  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  35 o 119.445 5.9041 119.445 0.0000  0.0000  144.079  14.031  144.079  14.031  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  36 o 245.686 5.6690 245.686 0.0000  0.0000  606.000  27.823  606.000  27.823  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  37 o 29.430  15.539 9.0404  0.0000  0.0000  12.885   12.074  12.885   12.074  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  38 o 37.260  18.113 24.852  0.0000  0.0000  20.999   15.701  20.999   15.701  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  39 o 161.282 6.7874 161.282 0.0000  0.0000  262.578  21.810  262.578  21.810  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  40 o 168.747 6.1835 168.747 0.0000  0.0000  287.060  20.808  287.060  20.808  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  41 o 84.761  8.4285 84.743  0.0000  0.0000  74.593   14.031  74.593   14.031  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  42 o 36.091  20.288 28.651  0.0000  0.0000  19.471   21.905  19.471   21.905  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  43 o 133.137 7.9449 132.992 0.0000  0.0000  181.161  20.999  181.161  20.999  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  44 o 115.374 9.5367 115.374 0.0000  0.0000  138.352  21.714  138.352  21.714  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -2  0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  0  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  0  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  1  1  o 229.508 1.8437 208.943 197.900 197.900 456.958  11.883  602.182  11.883  -5.57  -1.80  -0.85 -0.62  -31.63815      3.687404 
1 1 1 -2  1  2  o 254.230 1.9753 236.186 168.800 168.800 599.176  14.174  696.056  14.174  -2.09  0.41   -0.36 0.15   -19.05356      3.950635 
1 1 1 -2  1  3  o 273.864 2.0565 246.262 219.400 219.400 811.214  15.892  691.904  15.892  -2.84  -2.34  -0.17 -0.88  21.78275       4.113031 
1 1 1 -2  1  4  o 297.474 2.3805 277.422 305.900 305.900 1044.82  19.805  739.007  19.805  8.35   -11.55 0.79  2.40   51.40219       4.760922 
1 1 1 -2  1  5  o 503.487 4.4596 481.491 28.800  28.800  2441.47  63.473  2636.56  63.473  2.23   1.22   -0.44 -0.68  -19.37454      8.919230 
1 1 1 -2  1  6  o 339.496 2.7575 322.559 127.600 127.600 1022.30  26.344  1291.56  26.344  -5.35  6.95   0.44  1.65   -39.65564      5.515052 
1 1 1 -2  1  7  o 954.060 34.313 929.894 0.0000  0.0000  9322.18  654.727 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  1  8  o 237.620 2.0877 174.596 269.400 269.400 569.062  14.031  560.424  14.031  -0.00  -0.10  0.06  -0.00  1.817612       4.175375 
1 1 1 -2  1  9  o 308.123 2.6718 275.757 308.600 308.600 855.359  23.194  1049.02  23.194  6.90   -8.65  0.55  2.40   -31.42648      5.343555 
1 1 1 -2  1  10 o 357.317 3.1884 299.770 150.800 150.800 1314.08  32.214  1241.69  32.214  -1.24  0.69   -0.24 0.38   10.13071       6.376817 
1 1 1 -2  1  11 o 179.922 1.7135 166.318 147.500 147.500 357.644  8.6858  291.642  8.6858  -5.97  3.81   -0.98 2.12   18.34192       3.426906 
1 1 1 -2  1  12 o 141.755 1.4071 123.943 201.400 201.400 187.222  5.6314  215.236  5.6314  -1.74  -0.68  -0.38 -0.36  -9.881149      2.814215 
1 1 1 -2  1  13 o 96.585  1.1014 75.227  163.500 163.500 89.101   3.0066  97.596   3.0066  -0.92  0.27   -0.56 0.36   -4.397614      2.202878 
1 1 1 -2  1  14 o 93.852  1.1509 77.904  182.400 182.400 70.870   3.0066  107.188  3.0066  -8.82  -0.37  -2.67 -0.22  -19.34863      2.301736 
1 1 1 -2  1  15 o 457.682 4.1039 445.145 339.900 339.900 2284.50  52.974  1918.36  52.974  12.03  -4.40  -2.24 1.89   39.99930       8.207778 
1 1 1 -2  1  16 o 153.840 1.5580 143.898 167.700 167.700 244.061  6.7768  229.457  6.7768  -0.88  0.19   -0.46 0.21   4.746338       3.115994 
1 1 1 -2  1  17 o 442.326 4.8217 431.673 322.500 322.500 1967.57  60.323  1950.20  60.323  0.20   -0.15  -0.15 0.54   1.963654       9.643411 
1 1 1 -2  1  18 o 776.129 7.4828 756.319 353.000 353.000 5808.78  164.171 6275.96  164.171 4.73   -0.58  -1.65 0.41   -30.09625      14.96553 
1 1 1 -2  1  19 o 237.659 2.3584 229.020 19.900  19.900  543.100  15.844  587.292  15.844  1.42   0.51   -0.35 -0.29  -9.297470      4.716886 
1 1 1 -2  1  20 o 128.670 1.6577 117.978 347.500 347.500 138.209  5.9655  195.430  5.9655  6.06   -1.35  -1.15 0.54   -22.23566      3.315322 
1 1 1 -2  1  21 o 170.676 2.3344 155.923 184.000 184.000 302.762  11.263  280.236  11.263  -0.78  -0.05  -0.26 -0.04  6.598999       4.668812 
1 1 1 -2  1  22 o 338.833 3.1572 331.662 170.000 170.000 1144.23  30.257  1153.20  30.257  -0.33  0.06   -1.39 0.50   -1.323975      6.314358 
1 1 1 -2  1  23 o 463.639 4.1524 451.880 241.700 241.700 2163.81  54.453  2140.38  54.453  -0.03  -0.06  0.01  -0.02  2.527039       8.304878 
1 1 1 -2  1  24 o 137.459 1.9077 125.326 336.800 336.800 219.674  7.3495  160.639  7.3495  7.37   -3.15  -1.66 1.73   21.47353       3.815470 
1 1 1 -2  1  25 o 55.183  2.4496 42.506  251.400 251.400 32.357   3.8179  28.634   3.8179  -0.02  -0.05  0.00  -0.00  3.372871       4.899122 
1 1 1 -2  1  26 o 260.625 2.5186 249.875 300.800 300.800 689.613  18.565  669.855  18.565  0.14   -0.23  0.03  0.06   3.790466       5.037224 
1 1 1 -2  1  27 o 379.261 3.6484 369.802 69.800  69.800  1461.03  39.134  1420.27  39.134  0.20   0.53   0.18  -0.15  5.373108       7.296771 
1 1 1 -2  1  28 o 232.827 2.3737 225.771 118.300 118.300 579.036  15.606  507.211  15.606  -1.46  2.71   0.29  0.44   15.42450       4.747363 
1 1 1 -2  1  29 o 88.339  2.5809 79.923  83.900  83.900  90.199   6.3950  66.909   6.3950  0.30   2.80   0.63  -0.14  13.18175       5.161812 
1 1 1 -2  1  30 f 238.630 2.4975 232.231 294.300 294.300 547.491  16.847  593.210  16.847  0.73   -1.61  0.31  0.35   -9.579575      4.994982 
1 1 1 -2  1  31 o 52.732  3.7316 42.952  356.700 356.700 24.673   5.5360  31.307   5.5360  0.66   -0.04  -0.23 0.03   -6.289932      7.463162 
1 1 1 -2  1  32 o 90.520  2.3595 84.067  33.000  33.000  67.720   5.9655  97.739   5.9655  1.94   1.26   -0.11 -0.25  -16.58104      4.719092 
1 1 1 -2  1  33 o 196.558 2.4650 191.848 66.400  66.400  372.248  13.697  401.980  13.697  0.78   1.78   0.65  -0.70  -7.563187      4.930100 
1 1 1 -2  1  34 o 153.201 2.5894 149.040 259.300 259.300 272.886  11.120  200.202  11.120  -0.92  -4.83  0.60  -0.24  23.72168       5.178751 
1 1 1 -2  1  35 o 107.564 2.9022 102.130 134.700 134.700 114.490  8.8290  117.497  8.8290  -0.25  0.26   0.01  1.11   -1.397598      5.804367 
1 1 1 -2  1  36 o 39.863  10.147 30.226  0.0000  0.0000  16.751   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  1  37 f 198.656 2.9673 193.211 188.300 188.300 375.445  16.656  416.536  16.656  -2.12  -0.31  -0.70 -0.21  -10.34210      5.934548 
1 1 1 -2  1  38 o 135.242 3.0695 131.718 74.400  74.400  186.887  11.740  180.063  11.740  0.07   0.24   0.17  -0.10  2.523102       6.139091 
1 1 1 -2  1  39 o 296.504 3.4912 288.873 294.300 294.300 842.616  29.255  924.415  29.255  0.86   -1.91  0.34  0.39   -13.79395      6.982413 
1 1 1 -2  1  40 o 134.744 3.5589 131.323 285.900 285.900 174.622  13.554  190.658  13.554  0.19   -0.66  0.26  0.16   -5.950287      7.117864 
1 1 1 -2  1  41 o 41.677  12.831 37.351  0.0000  0.0000  18.231   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  1  42 o 104.600 7.1404 100.471 0.0000  0.0000  111.102  14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  1  43 o 116.763 6.6214 112.929 0.0000  0.0000  138.543  15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  1  44 f 112.732 8.7632 107.401 0.0000  0.0000  131.289  19.758  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  1  45 o 52.980  17.109 49.527  0.0000  0.0000  32.500   20.617  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  1  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  1  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  2  1  f 235.175 2.3933 212.291 319.500 319.500 635.732  15.797  476.668  15.797  4.83   -4.13  -0.18 1.15   33.81824       4.786623 
1 1 1 -2  2  2  o 470.975 5.5028 432.558 103.100 103.100 2226.38  73.304  2220.27  73.304  -0.00  0.02   0.06  0.03   0.6484985      11.00566 
1 1 1 -2  2  3  o 237.509 1.8038 206.344 85.300  85.300  510.266  12.074  620.890  12.074  0.29   3.56   0.71  -0.12  -23.28851      3.607698 
1 1 1 -2  2  4  f 378.087 4.3796 353.648 55.300  55.300  1345.01  46.770  1519.63  46.770  1.69   2.45   0.27  -0.72  -23.09283      8.759198 
1 1 1 -2  2  5  o 440.621 3.6888 402.000 212.500 212.500 1998.92  45.958  1887.25  45.958  -1.27  -0.81  -0.25 -0.53  12.67239       7.377651 
1 1 1 -2  2  6  o 498.529 4.2041 468.984 228.800 228.800 2658.37  59.178  2321.54  59.178  -4.57  -5.23  0.17  -1.27  33.78299       8.408171 
1 1 1 -2  2  7  o 668.267 6.4817 640.698 322.000 322.000 4322.13  122.460 4627.18  122.460 1.58   -1.23  -0.10 0.41   -22.82416      12.96341 
1 1 1 -2  2  8  o 357.928 3.0484 312.453 99.800  99.800  1349.88  30.830  1215.25  30.830  -0.70  4.07   1.00  0.35   18.80682       6.096896 
1 1 1 -2  2  9  o 191.764 1.7334 118.990 74.800  74.800  371.102  9.4016  364.517  9.4016  0.13   0.47   1.09  -0.64  1.717178       3.466849 
1 1 1 -2  2  10 o 233.909 2.1403 222.026 54.400  54.400  651.959  13.983  451.852  13.983  12.52  17.49  1.41  -4.14  42.77458       4.280531 
1 1 1 -2  2  11 o 369.376 3.1474 360.020 168.900 168.900 1281.06  32.834  1452.96  32.834  -6.05  1.19   -1.47 0.60   -23.26926      6.294896 
1 1 1 -2  2  12 o 172.905 1.6738 161.473 349.000 349.000 326.624  8.1608  272.695  8.1608  6.69   -1.30  -2.74 1.11   15.59476       3.347623 
1 1 1 -2  2  13 o 181.044 1.7314 166.762 317.100 317.100 363.419  8.8290  294.171  8.8290  3.96   -3.68  -0.08 1.17   19.12459       3.462818 
1 1 1 -2  2  14 f 333.669 3.2338 325.405 92.900  92.900  1064.58  30.496  1165.37  30.496  -0.20  4.03   1.57  0.16   -15.10376      6.467568 
1 1 1 -2  2  15 o 261.084 2.4041 251.612 341.900 341.900 625.329  17.706  740.964  17.706  6.67   -2.18  -1.41 1.04   -22.14520      4.808257 
1 1 1 -2  2  16 o 317.868 2.9230 309.179 201.300 201.300 1068.88  26.248  954.529  26.248  -5.36  -2.09  -1.53 -1.40  17.98654       5.846010 
1 1 1 -2  2  17 o 325.526 3.0270 312.483 170.700 170.700 1187.76  27.728  939.782  27.728  -14.49 2.37   -2.94 0.99   38.08832       6.054030 
1 1 1 -2  2  18 o 282.258 2.6183 265.830 167.100 167.100 800.858  20.903  793.079  20.903  -0.25  0.06   -0.58 0.28   1.377991       5.236664 
1 1 1 -2  2  19 o 441.747 4.9327 431.026 72.000  72.000  1896.56  61.612  2012.09  61.612  0.52   1.61   0.49  -0.36  -13.07767      9.865481 
1 1 1 -2  2  20 o 129.118 1.6162 120.246 200.300 200.300 136.491  5.8223  200.012  5.8223  -6.24  -2.30  -0.90 -0.77  -24.59792      3.232322 
1 1 1 -2  2  21 o 229.930 2.2988 223.427 148.200 148.200 504.539  14.938  553.695  14.938  -2.90  1.80   -0.85 1.72   -10.68930      4.597515 
1 1 1 -2  2  22 o 391.534 3.7340 380.459 205.500 205.500 1403.56  41.234  1670.72  41.234  -7.37  -3.52  -0.99 -1.23  -34.11700      7.467984 
1 1 1 -2  2  23 o 261.857 2.5631 252.423 43.600  43.600  736.287  18.946  637.498  18.946  4.19   3.99   -0.09 -1.90  18.86313       5.126188 
1 1 1 -2  2  24 o 283.271 2.7127 275.795 68.000  68.000  843.380  21.714  763.442  21.714  0.52   1.28   0.15  -0.14  14.10983       5.425461 
1 1 1 -2  2  25 o 59.233  3.1127 54.123  91.500  91.500  61.564   4.4383  16.035   4.4383  -0.22  8.36   1.10  0.06   38.43208       6.225426 
1 1 1 -2  2  26 o 316.264 3.1106 306.623 203.300 203.300 1015.42  27.823  987.220  27.823  -1.16  -0.50  -0.95 -1.00  4.459076       6.221201 
1 1 1 -2  2  27 o 314.989 3.0175 307.545 200.700 200.700 1031.70  26.869  955.579  26.869  -1.94  -0.74  -0.37 -0.33  12.08295       6.034976 
1 1 1 -2  2  28 f 92.550  2.4524 88.930  208.800 208.800 94.637   6.3950  77.265   6.3950  -3.47  -1.91  -1.29 -2.03  9.385002       4.904874 
1 1 1 -2  2  29 o 224.941 2.3744 218.864 66.000  66.000  472.993  15.081  541.048  15.081  1.78   4.01   0.74  -0.82  -15.12718      4.748728 
1 1 1 -2  2  30 o 105.045 2.1220 96.997  187.000 187.000 115.635  6.2996  105.375  6.2996  -0.60  -0.07  -0.18 -0.04  4.883934       4.243967 
1 1 1 -2  2  31 o 138.552 2.1073 128.226 326.900 326.900 197.053  8.2563  187.317  8.2563  0.39   -0.25  -0.08 0.19   3.513382       4.214636 
1 1 1 -2  2  32 o 251.690 2.9460 245.087 184.300 184.300 602.373  20.951  668.042  20.951  -2.02  -0.15  -0.41 -0.06  -13.04547      5.891950 
1 1 1 -2  2  33 o 266.746 2.8275 260.218 19.900  19.900  715.145  21.333  710.993  21.333  0.13   0.05   -0.41 -0.34  0.7782593      5.655005 
1 1 1 -2  2  34 o 194.465 2.4336 189.731 348.800 348.800 404.748  13.363  353.731  13.363  3.24   -0.64  -0.84 0.34   13.11726       4.867206 
1 1 1 -2  2  35 o 223.647 2.7011 217.992 239.300 239.300 495.471  17.085  507.068  17.085  -0.12  -0.20  0.06  -0.12  -2.592712      5.402115 
1 1 1 -2  2  36 f 240.792 3.0356 234.628 246.200 246.200 560.806  20.665  602.326  20.665  -0.33  -0.74  0.10  -0.11  -8.621521      6.071230 
1 1 1 -2  2  37 o 40.950  10.715 18.163  0.0000  0.0000  17.706   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  2  38 o 139.905 3.0292 136.701 298.300 298.300 188.033  11.979  204.832  11.979  0.58   -1.07  0.44  0.67   -6.003677      6.058472 
1 1 1 -2  2  39 o 67.772  9.6122 61.668  0.0000  0.0000  46.722   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  2  40 o 175.950 3.6467 171.460 333.200 333.200 282.861  18.087  341.323  18.087  0.72   -0.36  -0.03 0.04   -16.61322      7.293306 
1 1 1 -2  2  41 o 152.360 3.5642 148.381 274.600 274.600 253.463  15.319  214.758  15.319  0.10   -1.19  0.20  0.03   12.70158       7.128353 
1 1 1 -2  2  42 o 193.982 3.3907 188.988 106.000 106.000 351.536  18.565  407.516  18.565  -0.61  2.14   0.44  0.27   -14.42932      6.781305 
1 1 1 -2  2  43 o 29.893  13.282 23.234  0.0000  0.0000  -3.9134  15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  2  44 o 23.836  11.459 11.171  0.0000  0.0000  -21.1418 15.940  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  2  45 o 110.152 10.831 106.283 0.0000  0.0000  128.378  23.862  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  2  46 o 34.959  15.979 20.188  0.0000  0.0000  -8.4472  25.198  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  2  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  2  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  3  1  o 695.819 25.504 672.682 0.0000  0.0000  4914.72  354.924 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  3  2  o 432.076 5.5195 401.002 51.100  51.100  1818.38  67.434  1921.18  67.434  0.61   0.76   0.08  -0.38  -11.89578      11.03896 
1 1 1 -2  3  3  o 463.366 5.8841 447.116 16.600  16.600  1777.91  76.168  2557.77  76.168  13.30  3.97   -1.41 -0.92  -84.15149      11.76820 
1 1 1 -2  3  4  o 546.354 8.5059 510.006 59.800  59.800  2948.30  131.432 3039.45  131.432 0.28   0.49   0.19  -0.34  -8.341980      17.01182 
1 1 1 -2  3  5  o 584.588 10.720 557.339 119.600 119.600 3571.48  177.152 3297.59  177.152 -0.54  0.96   0.14  0.24   23.42578       21.44086 
1 1 1 -2  3  6  o 304.613 2.6210 266.370 169.200 169.200 899.122  22.573  957.679  22.573  -1.32  0.25   -0.35 0.14   -9.611755      5.242001 
1 1 1 -2  3  7  o 151.188 1.7023 142.515 49.200  49.200  381.268  6.3950  114.776  6.3950  55.38  64.04  2.05  -14.03 88.13264       3.404659 
1 1 1 -2  3  8  o 871.466 10.773 848.943 195.100 195.100 7470.39  265.489 7840.68  265.489 -0.70  -0.19  -0.13 -0.08  -21.24530      21.54657 
1 1 1 -2  3  9  o 253.086 2.2570 249.505 41.100  41.100  683.313  16.131  599.653  16.131  7.67   6.70   -0.90 -6.69  16.52805       4.514039 
1 1 1 -2  3  10 f 336.026 2.8792 327.101 77.400  77.400  1082.19  27.346  1178.88  27.346  0.41   1.84   0.33  -0.15  -14.38715      5.758423 
1 1 1 -2  3  11 o 366.140 3.1928 355.930 31.400  31.400  1267.03  33.025  1419.27  33.025  3.17   1.93   -0.33 -0.65  -20.78979      6.385664 
1 1 1 -2  3  12 o 237.946 2.1152 229.158 232.700 232.700 628.860  14.174  507.355  14.174  -5.28  -6.93  0.50  -1.82  25.53214       4.230351 
1 1 1 -2  3  13 o 436.553 3.6753 426.988 40.600  40.600  1812.85  45.338  2006.08  45.338  6.78   5.80   -0.63 -4.05  -22.13184      7.350681 
1 1 1 -2  3  14 o 402.097 3.5461 392.063 14.700  14.700  1595.66  40.327  1641.09  40.327  0.60   0.16   -0.26 -0.15  -5.649536      7.092190 
1 1 1 -2  3  15 o 167.165 1.7274 153.658 245.400 245.400 292.549  8.1608  266.730  8.1608  -1.28  -2.79  1.51  -1.76  7.722549       3.454790 
1 1 1 -2  3  16 o 255.867 2.3881 249.516 123.800 123.800 676.012  17.276  634.062  17.276  -1.15  1.72   0.42  1.03   8.197510       4.776220 
1 1 1 -2  3  17 o 529.226 4.6553 515.467 149.500 149.500 2676.41  69.629  2934.03  69.629  -2.44  1.44   -0.22 0.40   -24.33881      9.310681 
1 1 1 -2  3  18 o 330.634 3.0551 322.726 269.400 269.400 1034.85  28.539  1154.21  28.539  -0.05  -4.85  1.52  -0.03  -18.04984      6.110282 
1 1 1 -2  3  19 o 541.628 4.8068 526.865 21.000  21.000  2943.67  73.638  2930.93  73.638  0.17   0.07   -0.67 -0.61  1.176270       9.613650 
1 1 1 -2  3  20 o 465.284 4.1815 455.172 222.000 222.000 2137.37  55.026  2196.83  55.026  -1.18  -1.06  -0.20 -1.91  -6.390137      8.363043 
1 1 1 -2  3  21 o 135.905 1.6754 126.460 240.500 240.500 160.257  6.3950  210.940  6.3950  -2.63  -4.65  0.69  -1.15  -18.64647      3.350891 
1 1 1 -2  3  22 o 137.004 1.7924 130.352 188.200 188.200 169.611  6.9200  206.788  6.9200  -4.20  -0.61  -1.57 -0.46  -13.56786      3.584718 
1 1 1 -2  3  23 o 466.744 4.1442 454.717 165.300 165.300 2246.95  54.692  2116.71  54.692  -2.06  0.54   -0.63 0.35   13.95184       8.288458 
1 1 1 -2  3  24 o 339.354 3.2621 332.558 59.000  59.000  1131.78  31.307  1173.77  31.307  0.83   1.39   0.78  -1.47  -6.187805      6.524199 
1 1 1 -2  3  25 o 281.050 2.7504 276.516 201.000 201.000 812.693  21.858  768.549  21.858  -3.60  -1.38  -2.70 -2.43  7.853546       5.500878 
1 1 1 -2  3  26 o 353.309 3.4007 341.821 223.500 223.500 1445.80  33.693  1068.16  33.693  -18.83 -17.84 -0.24 -4.49  53.44339       6.801464 
1 1 1 -2  3  27 o 464.332 4.5433 452.554 73.500  73.500  2110.98  59.655  2213.97  59.655  0.18   0.61   0.08  -0.05  -11.09000      9.086508 
1 1 1 -2  3  28 o 213.455 2.3326 208.036 83.700  83.700  443.452  14.079  468.746  14.079  0.04   0.34   0.04  -0.01  -5.924835      4.665121 
1 1 1 -2  3  29 o 191.116 2.0306 186.264 200.900 200.900 363.371  10.977  367.666  10.977  -0.52  -0.20  -2.15 -1.93  -1.123703      4.061243 
1 1 1 -2  3  30 o 396.909 3.7905 386.767 37.100  37.100  1650.25  42.522  1511.85  42.522  4.16   3.15   -0.53 -1.89  17.43469       7.580944 
1 1 1 -2  3  31 o 134.527 2.2365 128.619 38.600  38.600  207.504  8.4472  156.630  8.4472  4.30   3.44   -0.23 -1.04  18.90841       4.473076 
1 1 1 -2  3  32 o 103.169 2.6453 99.485  56.300  56.300  118.738  7.6836  95.162   7.6836  1.63   2.44   0.39  -0.93  11.42574       5.290501 
1 1 1 -2  3  33 o 115.908 2.6937 111.324 190.100 190.100 137.923  8.8290  131.337  8.8290  -0.34  -0.06  -0.21 -0.08  2.841011       5.387410 
1 1 1 -2  3  34 o 222.429 2.6628 216.618 166.000 166.000 501.628  16.751  489.983  16.751  -0.41  0.10   -0.36 0.19   2.617615       5.325513 
1 1 1 -2  3  35 o 29.882  11.729 11.630  0.0000  0.0000  5.4883   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  3  36 o 241.220 2.6888 235.193 196.400 196.400 613.875  18.326  553.122  18.326  -2.17  -0.64  -0.42 -0.27  12.59280       5.377551 
1 1 1 -2  3  37 o 38.040  10.552 20.349  0.0000  0.0000  15.176   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  3  38 o 50.084  9.9779 42.446  0.0000  0.0000  26.391   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  3  39 o 81.952  7.7451 69.972  0.0000  0.0000  67.959   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  3  40 o 155.593 3.6232 151.542 130.000 130.000 236.473  15.940  250.790  15.940  -0.24  0.29   0.03  0.15   -4.600861      7.246374 
1 1 1 -2  3  41 o 77.022  9.0154 68.427  0.0000  0.0000  60.657   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  3  42 o 32.651  12.858 9.5249  0.0000  0.0000  7.2063   12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  3  43 o 30.925  13.170 17.305  0.0000  0.0000  1.7181   14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  3  44 o 59.319  15.802 55.535  0.0000  0.0000  40.518   19.090  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  3  45 o 93.245  12.258 90.561  0.0000  0.0000  93.444   22.860  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  3  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  3  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  4  1  o 287.623 3.9150 264.987 247.700 247.700 859.558  31.832  796.658  31.832  -0.93  -2.26  0.99  -0.98  10.93448       7.829961 
1 1 1 -2  4  2  o 647.267 16.457 626.029 0.0000  0.0000  4214.32  213.040 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  4  3  o 42.032  0.8969 16.455  115.000 115.000 21.428   1.0499  14.269   1.0499  -0.32  0.68   0.07  0.08   8.515675       1.793750 
1 1 1 -2  4  4  o 205.730 1.7173 166.956 40.100  40.100  453.665  9.9743  394.010  9.9743  4.28   3.61   -0.39 -2.30  14.49840       3.434634 
1 1 1 -2  4  5  o 276.344 2.2473 260.664 240.200 240.200 654.154  17.419  882.132  17.419  -7.44  -12.98 1.18  -2.02  -41.24890      4.494664 
1 1 1 -2  4  6  o 321.201 2.7771 275.329 187.000 187.000 973.762  25.198  1092.50  25.198  -4.67  -0.57  -1.28 -0.32  -18.48334      5.554162 
1 1 1 -2  4  7  o 518.502 4.1794 504.793 264.500 264.500 2552.95  61.230  2835.53  61.230  -0.41  -4.26  0.73  -0.14  -27.24908      8.358887 
1 1 1 -2  4  8  o 274.244 2.4015 263.071 339.000 339.000 717.436  18.612  788.402  18.612  1.14   -0.44  -0.12 0.11   -12.93842      4.802999 
1 1 1 -2  4  9  o 573.451 4.5380 558.074 28.300  28.300  3140.63  73.543  3453.89  73.543  3.67   1.98   -0.43 -0.65  -27.31372      9.076087 
1 1 1 -2  4  10 o 282.436 2.4487 271.747 204.100 204.100 860.083  19.519  738.721  19.519  -6.47  -2.89  -1.36 -1.51  21.48495       4.897437 
1 1 1 -2  4  11 o 194.975 1.8269 189.748 70.200  70.200  336.646  10.022  426.606  10.022  4.69   13.03  4.17  -3.45  -23.06953      3.653787 
1 1 1 -2  4  12 o 552.185 4.6568 537.556 69.900  69.900  2929.45  72.684  3183.00  72.684  1.67   4.55   1.14  -0.96  -22.95953      9.313646 
1 1 1 -2  4  13 o 165.282 1.5457 152.296 123.200 123.200 250.456  7.2063  296.987  7.2063  -1.67  2.55   0.27  0.61   -14.07626      3.091406 
1 1 1 -2  4  14 o 458.258 3.8993 446.923 298.500 298.500 2109.88  50.540  2093.89  50.540  0.09   -0.17  0.17  0.26   1.744415       7.798501 
1 1 1 -2  4  15 o 554.457 5.2136 539.842 252.800 252.800 2864.73  81.608  3299.88  81.608  -3.03  -9.83  2.21  -1.51  -39.24097      10.42718 
1 1 1 -2  4  16 o 91.232  1.1817 70.273  245.400 245.400 67.911   3.0066  100.125  3.0066  -3.31  -7.21  1.70  -1.98  -17.65478      2.363319 
1 1 1 -2  4  17 o 278.632 2.5209 262.566 79.500  79.500  893.395  19.710  667.994  19.710  4.25   22.87  5.57  -2.15  40.44781       5.041701 
1 1 1 -2  4  18 o 266.715 2.8060 257.509 241.500 241.500 644.561  21.094  782.102  21.094  -3.33  -6.12  0.85  -1.32  -25.78423      5.612029 
1 1 1 -2  4  19 o 147.094 1.6639 136.929 97.800  97.800  209.747  6.9200  223.158  6.9200  -0.07  0.53   0.22  0.06   -4.558456      3.327754 
1 1 1 -2  4  20 f 316.434 3.5869 308.339 301.000 301.000 1054.80  32.071  950.568  32.071  0.67   -1.12  0.08  0.15   16.46939       7.173814 
1 1 1 -2  4  21 o 156.220 1.8436 152.804 71.700  71.700  219.435  8.1131  270.071  8.1131  2.78   8.39   4.04  -3.01  -16.20644      3.687138 
1 1 1 -2  4  22 o 259.189 2.6210 250.137 60.700  60.700  604.473  19.137  743.350  19.137  3.72   6.64   0.86  -1.41  -26.79073      5.241938 
1 1 1 -2  4  23 o 405.152 3.7393 395.391 41.100  41.100  1560.62  42.808  1728.38  42.808  3.32   2.89   -0.17 -1.24  -20.70215      7.478639 
1 1 1 -2  4  24 o 301.746 2.9657 292.831 217.200 217.200 950.807  25.294  872.492  25.294  -1.97  -1.50  -0.22 -0.79  12.97702       5.931409 
1 1 1 -2  4  25 o 253.568 2.3889 246.972 272.900 272.900 640.314  17.133  646.423  17.133  0.01   -0.20  0.37  0.04   -1.204544      4.777787 
1 1 1 -2  4  26 o 91.647  2.0080 66.722  64.600  64.600  87.383   5.2019  80.749   5.2019  0.24   0.50   0.17  -0.21  3.619125       4.015914 
1 1 1 -2  4  27 o 97.905  2.0864 94.789  208.800 208.800 92.346   5.7746  99.552   5.7746  -1.55  -0.85  -1.46 -2.30  -3.680290      4.172871 
1 1 1 -2  4  28 o 220.757 2.4460 212.042 60.000  60.000  495.042  15.272  480.629  15.272  0.67   1.15   1.13  -1.95  3.264374       4.892078 
1 1 1 -2  4  29 o 292.029 2.8196 284.247 16.300  16.300  860.417  23.289  847.914  23.289  0.52   0.15   -0.82 -0.52  2.140839       5.639297 
1 1 1 -2  4  30 o 209.151 2.6480 203.704 91.500  91.500  457.340  15.653  419.304  15.653  -0.06  2.39   1.00  0.05   9.092972       5.295951 
1 1 1 -2  4  31 o 143.790 2.1474 136.640 209.300 209.300 207.552  8.7335  206.407  8.7335  -0.03  -0.02  -0.05 -0.08  0.3982697      4.294827 
1 1 1 -2  4  32 o 156.042 2.2508 152.260 223.000 223.000 254.799  9.9266  233.084  9.9266  -1.04  -0.97  -0.04 -0.56  6.957870       4.501599 
1 1 1 -2  4  33 o 231.576 2.6887 225.349 221.700 221.700 542.957  17.610  531.789  17.610  -0.36  -0.32  -0.07 -0.62  2.411194       5.377411 
1 1 1 -2  4  34 o 276.593 2.7766 268.561 267.400 267.400 831.115  21.667  705.028  21.667  -0.35  -7.73  1.84  -0.17  22.79288       5.553210 
1 1 1 -2  4  35 o 330.060 3.3917 321.745 55.800  55.800  1046.68  31.641  1140.46  31.641  0.67   0.98   0.05  -0.13  -14.20621      6.783367 
1 1 1 -2  4  36 o 111.729 3.1384 107.291 304.600 304.600 138.352  9.8789  112.724  9.8789  0.79   -1.15  0.10  0.25   11.46871       6.276859 
1 1 1 -2  4  37 o 174.492 2.8342 169.764 116.100 116.100 314.263  13.983  296.366  13.983  -0.16  0.32   0.05  0.07   5.128189       5.668339 
1 1 1 -2  4  38 o 93.407  4.2836 77.459  256.700 256.700 84.472   11.311  91.248   11.311  -0.09  -0.39  0.32  -0.16  -3.627586      8.567188 
1 1 1 -2  4  39 o 97.149  6.6318 92.245  0.0000  0.0000  95.257   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  4  40 o 299.607 3.5226 291.979 82.600  82.600  944.555  29.828  862.947  29.828  0.18   1.39   0.23  -0.06  13.61923       7.045102 
1 1 1 -2  4  41 o 80.135  7.3848 77.336  0.0000  0.0000  65.239   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  4  42 f 49.887  12.652 45.040  0.0000  0.0000  27.298   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  4  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  4  44 o 118.457 9.7094 115.457 0.0000  0.0000  146.799  23.003  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  4  45 o 38.600  15.563 27.034  0.0000  0.0000  11.072   18.517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  4  46 o 87.655  10.317 83.356  0.0000  0.0000  81.990   18.087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  4  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  4  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  4  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  5  1  f 452.916 9.3429 441.368 76.200  76.200  2269.80  119.262 1870.59  119.262 0.29   1.16   0.07  -0.03  44.07126       18.68588 
1 1 1 -2  5  2  o 399.227 5.5025 389.207 252.100 252.100 1528.94  62.089  1668.05  62.089  -0.57  -1.77  0.40  -0.29  -17.42313      11.00501 
1 1 1 -2  5  3  o 372.915 3.6281 362.637 334.400 334.400 1285.07  38.179  1503.64  38.179  6.24   -2.99  -0.90 1.12   -29.30640      7.256187 
1 1 1 -2  5  4  o 68.733  0.9083 10.925  174.700 174.700 47.724   1.7658  46.770   1.7658  -0.16  0.02   -0.73 0.14   0.6943359      1.816670 
1 1 1 -2  5  5  o 118.773 1.0968 99.200  312.600 312.600 129.475  3.6748  153.194  3.6748  1.12   -1.22  0.03  0.38   -9.984985      2.193551 
1 1 1 -2  5  6  o 257.675 2.2422 246.425 208.800 208.800 735.953  16.274  596.312  16.274  -7.88  -4.33  -1.05 -1.65  27.09624       4.484414 
1 1 1 -2  5  7  o 49.906  0.8175 39.510  355.400 355.400 28.539   1.1454  21.524   1.1454  3.43   -0.27  -2.69 0.43   7.028671       1.634990 
1 1 1 -2  5  8  o 244.876 2.1020 239.218 226.300 226.300 613.970  14.556  586.099  14.556  -1.83  -1.91  0.16  -3.69  5.690811       4.204009 
1 1 1 -2  5  9  o 128.727 1.3565 121.561 326.200 326.200 210.559  4.8201  126.278  4.8201  14.57  -9.76  -1.47 3.57   32.73619       2.712911 
1 1 1 -2  5  10 o 200.468 1.9422 188.114 58.800  58.800  365.375  10.977  440.398  10.977  3.67   6.05   1.02  -1.96  -18.71179      3.884410 
1 1 1 -2  5  11 o 487.024 4.0951 474.760 264.500 264.500 2386.59  56.410  2363.15  56.410  -0.02  -0.18  0.16  -0.03  2.405701       8.190184 
1 1 1 -2  5  12 o 358.695 3.5045 345.468 45.200  45.200  1294.61  35.554  1280.63  35.554  0.27   0.27   0.01  -0.92  1.949219       7.009045 
1 1 1 -2  5  13 o 678.054 5.6718 661.217 294.900 294.900 4432.61  108.715 4781.95  108.715 1.28   -2.75  0.39  0.47   -25.76056      11.34351 
1 1 1 -2  5  14 o 138.474 1.5543 129.829 237.300 237.300 136.777  5.8701  256.040  5.8701  -19.74 -30.70 4.15  -9.10  -43.06303      3.108675 
1 1 1 -2  5  15 o 634.818 5.9485 618.860 281.800 281.800 4028.05  106.807 4045.81  106.807 0.03   -0.14  0.43  0.19   -1.398254      11.89692 
1 1 1 -2  5  16 o 147.299 1.5745 133.420 70.000  70.000  254.990  6.4905  182.067  6.4905  2.88   7.89   1.25  -1.05  24.75322       3.148957 
1 1 1 -2  5  17 o 669.321 6.1435 652.172 251.000 251.000 4501.91  116.304 4476.33  116.304 -0.06  -0.16  0.33  -0.26  1.910889       12.28698 
1 1 1 -2  5  18 o 470.116 4.6300 457.208 62.800  62.800  2112.31  61.516  2315.48  61.516  1.81   3.52   0.68  -0.96  -21.60757      9.260076 
1 1 1 -2  5  19 o 320.149 2.9713 309.277 75.300  75.300  892.870  26.725  1167.19  26.725  4.18   15.98  2.91  -1.63  -42.84225      5.942611 
1 1 1 -2  5  20 f 156.856 1.7871 140.010 87.700  87.700  213.947  7.8745  280.474  7.8745  0.33   8.35   2.59  -0.20  -21.20648      3.574240 
1 1 1 -2  5  21 o 264.145 2.8489 248.659 228.400 228.400 698.346  21.285  697.917  21.285  -0.00  -0.01  0.02  -0.15  0.8129883E-01  5.697901 
1 1 1 -2  5  22 o 339.688 3.0494 330.000 173.500 173.500 1083.86  29.255  1227.94  29.255  -2.58  0.29   -0.34 0.08   -21.20758      6.098714 
1 1 1 -2  5  23 o 155.648 1.8997 147.704 271.600 271.600 210.129  8.3040  276.847  8.3040  0.21   -7.43  2.07  0.12   -21.43242      3.799429 
1 1 1 -2  5  24 o 360.392 3.8159 351.209 269.000 269.000 1285.64  38.895  1316.14  38.895  -0.01  -0.51  0.32  -0.01  -4.230896      7.631818 
1 1 1 -2  5  25 o 150.574 1.8730 144.887 256.500 256.500 186.697  7.8745  270.834  7.8745  -3.46  -14.45 2.78  -1.41  -27.93903      3.746047 
1 1 1 -2  5  26 o 327.937 3.0883 319.950 157.000 157.000 1111.35  28.634  1043.06  28.634  -1.64  0.70   -0.35 0.36   10.41251       6.176569 
1 1 1 -2  5  27 o 288.712 2.8119 280.828 22.200  22.200  857.840  22.955  811.643  22.955  1.85   0.76   -0.69 -0.67  8.000519       5.623771 
1 1 1 -2  5  28 o 86.839  2.0211 77.796  44.800  44.800  73.781   4.9633  77.170   4.9633  0.11   0.10   -0.00 -0.07  -1.950981      4.042274 
1 1 1 -2  5  29 o 69.297  3.4086 60.680  137.700 137.700 35.745   6.4905  62.375   6.4905  -2.54  2.31   -0.06 0.61   -19.21431      6.817216 
1 1 1 -2  5  30 o 133.053 2.0548 121.075 132.500 132.500 173.000  7.7313  181.447  7.7313  -0.40  0.43   0.04  0.43   -3.174377      4.109674 
1 1 1 -2  5  31 o 87.727  2.6261 83.069  243.400 243.400 95.257   6.3950  60.848   6.3950  -2.67  -5.35  0.85  -1.13  19.61138       5.252293 
1 1 1 -2  5  32 o 22.127  5.9752 5.0863  286.900 286.900 4.8679   5.2974  1.5272   5.2974  0.04   -0.12  0.04  0.03   3.723965       11.95044 
1 1 1 -2  5  33 o 187.767 2.6300 182.199 211.400 211.400 381.411  13.935  326.242  13.935  -3.74  -2.28  -0.62 -1.21  14.69086       5.259982 
1 1 1 -2  5  34 o 193.252 2.5935 188.229 125.200 125.200 381.315  14.174  367.141  14.174  -0.24  0.33   0.06  0.18   3.667252       5.186976 
1 1 1 -2  5  35 o 111.509 2.9055 107.810 291.700 291.700 122.985  9.1630  126.326  9.1630  0.06   -0.15  0.14  0.13   -1.497948      5.810918 
1 1 1 -2  5  36 o 162.866 2.8021 158.839 100.500 100.500 284.292  12.885  248.165  12.885  -0.42  2.27   0.65  0.25   11.09106       5.604182 
1 1 1 -2  5  37 o 53.455  10.369 40.344  0.0000  0.0000  30.066   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  5  38 o 93.080  4.5319 89.565  78.500  78.500  87.621   11.931  87.049   11.931  0.00   0.01   0.02  -0.01  0.3076401      9.063750 
1 1 1 -2  5  39 o 267.936 3.2616 261.167 172.200 172.200 672.671  24.673  771.842  24.673  -0.99  0.14   -0.06 0.02   -18.50641      6.523178 
1 1 1 -2  5  40 o 36.769  12.381 28.834  0.0000  0.0000  13.363   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  5  41 o 103.631 6.5624 100.631 0.0000  0.0000  108.906  13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  5  42 f 131.206 6.4199 127.883 0.0000  0.0000  174.909  16.847  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  5  43 o 66.760  14.694 64.360  0.0000  0.0000  50.349   19.090  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  5  44 o 151.101 8.4646 147.273 0.0000  0.0000  236.377  25.580  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  5  45 o 58.780  15.007 54.619  0.0000  0.0000  40.661   17.706  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  5  46 o 73.322  14.510 69.105  0.0000  0.0000  62.853   20.521  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  5  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  5  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  6  1  o 583.271 9.6298 567.867 4.1000  4.1000  3063.70  158.110 3831.43  158.110 5.83   0.42   -0.82 -0.12  -65.81311      19.25965 
1 1 1 -2  6  2  o 151.172 1.7305 144.143 315.100 315.100 222.681  7.3972  234.612  7.3972  1.16   -1.15  -0.01 2.67   -3.946167      3.460937 
1 1 1 -2  6  3  o 395.772 4.0596 387.244 180.100 180.100 1608.02  45.433  1531.13  45.433  -2.17  -0.00  -1.46 -0.00  9.713074       8.119176 
1 1 1 -2  6  4  o 96.451  1.2164 83.957  300.900 300.900 117.067  3.2452  71.777   3.2452  4.72   -7.89  1.02  1.90   23.47824       2.432753 
1 1 1 -2  6  5  o 89.491  1.1090 77.538  168.900 168.900 65.382   2.7680  96.307   2.7680  -3.43  0.67   -0.49 0.20   -17.27831      2.217939 
1 1 1 -2  6  6  o 399.202 3.1663 393.676 130.100 130.100 1563.20  35.745  1627.77  35.745  -2.63  3.11   0.93  5.43   -8.087494      6.332542 
1 1 1 -2  6  7  o 412.078 3.4851 400.827 6.4000  6.4000  1735.53  40.613  1664.81  40.613  1.48   0.17   -0.70 -0.16  8.581787       6.970169 
1 1 1 -2  6  8  o 530.464 5.1570 517.074 168.400 168.400 2757.83  77.361  2882.44  77.361  -0.50  0.10   -0.07 0.03   -11.74512      10.31405 
1 1 1 -2  6  9  o 340.864 2.8415 331.013 263.800 263.800 1149.34  27.394  1175.78  27.394  -0.03  -0.25  0.08  -0.02  -3.878265      5.682961 
1 1 1 -2  6  10 o 131.563 1.3953 123.625 295.800 295.800 130.573  5.0588  221.631  5.0588  8.42   -17.42 2.63  3.32   -34.60603      2.790590 
1 1 1 -2  6  11 o 466.729 4.1214 454.912 48.100  48.100  2199.08  54.405  2161.71  54.405  0.04   0.04   0.00  -0.01  4.003174       8.242804 
1 1 1 -2  6  12 o 84.152  1.0878 76.327  301.400 301.400 54.262   2.5294  89.578   2.5294  4.01   -6.56  0.78  1.52   -20.98337      2.175642 
1 1 1 -2  6  13 o 620.967 5.1657 605.153 180.300 180.300 3812.58  90.723  3909.75  90.723  -0.46  -0.00  -0.13 -0.00  -7.823853      10.33146 
1 1 1 -2  6  14 o 162.140 1.6246 148.054 237.900 237.900 274.557  7.4450  251.554  7.4450  -0.85  -1.36  0.32  -0.66  7.093552       3.249141 
1 1 1 -2  6  15 o 412.372 3.8383 401.940 27.700  27.700  1724.08  44.765  1679.74  44.765  0.17   0.09   -0.02 -0.03  5.375732       7.676518 
1 1 1 -2  6  16 o 558.779 4.6998 543.713 68.900  68.900  3042.27  74.259  3211.21  74.259  0.85   2.19   0.64  -0.58  -15.11719      9.399638 
1 1 1 -2  6  17 o 190.264 1.8624 172.126 80.500  80.500  358.360  10.022  365.805  10.022  0.03   0.15   0.10  -0.04  -1.956482      3.724796 
1 1 1 -2  6  18 o 174.895 1.9007 155.537 101.200 101.200 301.855  9.4016  310.063  9.4016  -0.07  0.34   0.35  0.14   -2.346710      3.801368 
1 1 1 -2  6  19 o 196.579 1.8836 186.603 282.300 282.300 415.486  10.452  358.599  10.452  0.49   -2.23  0.39  0.18   14.46930       3.767152 
1 1 1 -2  6  20 o 188.476 1.9723 167.059 41.300  41.300  377.306  10.499  334.021  10.499  1.55   1.36   -0.07 -0.56  11.48308       3.944516 
1 1 1 -2  6  21 o 236.554 2.6748 224.897 131.100 131.100 560.758  17.897  559.088  17.897  -0.01  0.02   0.01  0.08   0.3530426      5.349623 
1 1 1 -2  6  22 f 118.461 1.6983 97.152  87.400  87.400  150.665  5.6792  130.430  5.6792  0.10   2.12   1.01  -0.09  8.540840       3.396587 
1 1 1 -2  6  23 o 59.611  2.0990 36.368  121.100 121.100 38.275   3.5316  32.930   3.5316  -1.05  1.74   1.14  2.16   4.483288       4.198041 
1 1 1 -2  6  24 o 188.467 2.2203 181.354 124.500 124.500 356.356  11.836  354.447  11.836  -0.03  0.04   0.05  0.13   0.5064392      4.440594 
1 1 1 -2  6  25 o 106.918 1.7518 93.932  269.400 269.400 112.820  5.2974  115.922  5.2974  -0.00  -0.19  0.18  -0.00  -1.450684      3.503689 
1 1 1 -2  6  26 o 105.089 1.8904 94.476  126.800 126.800 96.689   5.5837  125.228  5.5837  -2.46  3.29   0.29  0.97   -13.57851      3.780704 
1 1 1 -2  6  27 o 136.392 1.9837 130.440 128.000 128.000 172.141  7.6359  200.727  7.6359  -3.09  3.95   0.63  2.54   -10.47961      3.967484 
1 1 1 -2  6  28 f 140.905 1.9846 135.481 144.700 144.700 177.772  7.8745  220.819  7.8745  -2.51  1.78   -0.15 0.44   -15.27522      3.969127 
1 1 1 -2  6  29 o 162.708 2.1543 157.469 279.300 279.300 306.102  9.8312  226.880  9.8312  1.34   -8.14  1.32  0.45   24.34476       4.308529 
1 1 1 -2  6  30 o 32.644  5.5900 16.072  136.400 136.400 15.272   5.2496  7.1586   5.2496  -0.72  0.69   -0.01 0.30   11.41398       11.18004 
1 1 1 -2  6  31 o 279.369 2.8909 272.057 169.000 169.000 829.922  22.812  735.953  22.812  -3.56  0.69   -0.72 0.29   16.81799       5.781789 
1 1 1 -2  6  32 f 140.402 2.2499 136.265 151.600 151.600 224.208  8.8767  172.332  8.8767  -5.08  2.75   -0.72 1.10   18.47415       4.499712 
1 1 1 -2  6  33 o 114.514 2.4586 110.079 124.200 124.200 147.181  7.9222  116.447  7.9222  -1.93  2.84   0.35  0.88   13.41948       4.917118 
1 1 1 -2  6  34 o 305.743 3.1181 297.967 103.300 103.300 932.529  26.964  942.407  26.964  -0.03  0.12   0.09  0.05   -1.615540      6.236180 
1 1 1 -2  6  35 o 209.934 2.7131 204.711 42.600  42.600  471.753  16.083  412.766  16.083  1.69   1.56   -0.04 -0.42  14.04890       5.426235 
1 1 1 -2  6  36 f 64.990  4.6854 60.517  145.900 145.900 30.400   8.3040  56.696   8.3040  -1.89  1.28   -0.15 0.38   -20.23088      9.370790 
1 1 1 -2  6  37 o 83.438  4.5972 77.900  177.100 177.100 65.859   10.833  74.593   10.833  -0.38  0.02   -0.16 0.02   -5.233559      9.194489 
1 1 1 -2  6  38 o 81.760  6.0998 76.568  0.0000  0.0000  67.386   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  6  39 o 57.596  9.0732 44.661  0.0000  0.0000  33.884   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  6  40 o 270.164 3.7600 263.323 112.700 112.700 745.355  28.730  726.790  28.730  -0.04  0.09   0.01  0.01   3.435822       7.520010 
1 1 1 -2  6  41 o 68.885  10.219 62.314  0.0000  0.0000  49.251   14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  6  42 o 217.179 5.9881 211.678 0.0000  0.0000  478.863  26.010  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  6  43 o 131.799 7.2781 128.463 0.0000  0.0000  178.249  19.185  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  6  44 o 93.657  10.038 91.285  0.0000  0.0000  92.632   18.803  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  6  45 o 72.522  11.385 69.589  0.0000  0.0000  56.887   16.513  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  6  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  6  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  6  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  7  1  o 201.096 2.4181 189.505 143.600 143.600 422.120  13.745  387.424  13.745  -1.39  1.02   -0.21 0.67   8.626587       4.836286 
1 1 1 -2  7  2  o 575.938 6.4902 561.548 1.9000  1.9000  3395.95  105.709 3260.79  105.709 0.90   0.03   -0.32 -0.02  11.73346       12.98039 
1 1 1 -2  7  3  o 60.713  1.0193 47.239  283.900 283.900 45.529   1.7181  29.112   1.7181  0.67   -2.70  0.47  0.25   13.52028       2.038630 
1 1 1 -2  7  4  o 83.932  1.2176 75.742  347.300 347.300 90.294   2.8157  53.069   2.8157  10.32  -2.33  -2.66 1.27   22.17567       2.435299 
1 1 1 -2  7  5  o 499.772 4.8113 486.066 339.300 339.300 2615.85  67.959  2389.83  67.959  3.48   -1.32  -0.71 0.62   22.61246       9.622643 
1 1 1 -2  7  6  o 445.529 4.3667 434.444 81.600  81.600  1997.16  55.026  1977.49  55.026  0.03   0.18   0.20  -0.06  2.206573       8.733337 
1 1 1 -2  7  7  o 207.365 2.1244 201.654 8.9000  8.9000  442.832  12.456  417.586  12.456  2.32   0.36   -2.30 -0.74  6.087326       4.248809 
1 1 1 -2  7  8  o 127.215 1.2526 123.181 153.700 153.700 180.492  4.4861  144.222  4.4861  -7.51  3.71   -2.75 3.60   14.25555       2.505297 
1 1 1 -2  7  9  o 624.349 5.2707 608.513 297.000 297.000 3986.06  93.062  3821.84  93.062  0.17   -0.34  0.02  0.03   13.15118       10.54149 
1 1 1 -2  7  10 o 376.878 3.1511 366.314 185.500 185.500 1541.92  33.502  1305.11  33.502  -9.41  -0.90  -1.92 -0.37  31.41696       6.302190 
1 1 1 -2  7  11 o 598.021 4.9857 583.260 213.800 213.800 3613.19  84.328  3548.33  84.328  -0.68  -0.46  -0.32 -0.78  5.422607       9.971393 
1 1 1 -2  7  12 o 384.550 3.8511 374.453 328.100 328.100 1588.35  41.806  1375.31  41.806  2.22   -1.38  -0.10 0.21   27.69992       7.702270 
1 1 1 -2  7  13 o 371.749 4.3156 361.743 353.400 353.400 1318.09  45.338  1450.19  45.338  1.89   -0.22  -0.36 0.08   -17.76740      8.631138 
1 1 1 -2  7  14 o 315.545 2.7763 308.578 190.100 190.100 919.404  24.721  1075.89  24.721  -8.58  -1.53  -2.47 -0.91  -24.79633      5.552605 
1 1 1 -2  7  15 o 185.906 1.8154 170.709 276.200 276.200 340.893  9.5448  350.486  9.5448  0.05   -0.42  0.44  0.10   -2.579956      3.630705 
1 1 1 -2  7  16 o 198.323 1.9314 182.034 1.1000  1.1000  397.923  10.833  388.904  10.833  0.38   0.01   -0.48 -0.02  2.274017       3.862751 
1 1 1 -2  7  17 o 503.001 4.2785 490.258 168.600 168.600 2611.27  60.848  2455.74  60.848  -0.18  0.04   -0.00 0.00   15.46051       8.556931 
1 1 1 -2  7  18 o 275.803 2.4845 264.375 221.500 221.500 827.536  19.328  697.249  19.328  -3.51  -3.10  -0.10 -0.77  23.61951       4.969051 
1 1 1 -2  7  19 o 59.340  2.6173 38.680  24.800  24.800  33.932   4.3906  36.557   4.3906  0.15   0.07   -0.07 -0.09  -2.211670      5.234640 
1 1 1 -2  7  20 o 313.193 3.1959 303.783 200.600 200.600 1013.04  28.300  950.998  28.300  -0.72  -0.27  -0.11 -0.09  9.904633       6.391869 
1 1 1 -2  7  21 o 135.229 1.6846 119.418 272.900 272.900 180.445  6.4428  185.408  6.4428  0.01   -0.25  0.30  0.03   -1.835144      3.369123 
1 1 1 -2  7  22 o 75.961  1.9854 59.843  40.500  40.500  64.046   4.2474  51.733   4.2474  1.30   1.10   -0.08 -0.50  8.104721       3.970801 
1 1 1 -2  7  23 o 302.837 2.8438 294.698 38.700  38.700  960.399  24.339  876.596  24.339  1.96   1.57   -0.11 -0.50  13.83643       5.687532 
1 1 1 -2  7  24 o 248.987 2.4560 242.660 138.200 138.200 586.290  17.276  655.681  17.276  -0.57  0.51   -0.00 0.04   -13.93465      4.912072 
1 1 1 -2  7  25 o 377.723 3.3058 368.382 153.100 153.100 1412.58  35.316  1445.94  35.316  -0.73  0.37   -0.37 0.51   -4.415833      6.611550 
1 1 1 -2  7  26 o 327.682 3.0483 319.743 25.500  25.500  1072.93  28.253  1078.28  28.253  0.16   0.08   -0.50 -0.62  -0.8155823     6.096662 
1 1 1 -2  7  27 o 211.427 2.4989 206.181 314.300 314.300 462.399  14.938  433.096  14.938  0.66   -0.67  0.01  0.25   6.929718       4.997832 
1 1 1 -2  7  28 o 70.157  2.5011 63.269  163.800 163.800 61.087   4.8679  38.752   4.8679  -4.50  1.31   -1.01 0.64   15.91782       5.002131 
1 1 1 -2  7  29 o 78.193  2.3953 65.460  338.900 338.900 60.800   5.2974  61.660   5.2974  0.08   -0.03  -0.25 0.23   -0.5493011     4.790531 
1 1 1 -2  7  30 f 154.778 2.0604 150.093 107.400 107.400 240.720  9.0199  238.954  9.0199  -0.03  0.09   0.26  0.18   0.5704346      4.120766 
1 1 1 -2  7  31 o 244.772 2.6972 238.764 2.7000  2.7000  575.028  18.660  626.331  18.660  2.27   0.11   -0.73 -0.07  -10.47984      5.394319 
1 1 1 -2  7  32 o 159.775 2.4236 155.407 168.600 168.600 236.711  10.929  275.463  10.929  -2.78  0.56   -0.72 0.30   -12.12701      4.847153 
1 1 1 -2  7  33 o 165.957 2.2168 161.818 256.200 256.200 281.524  10.404  270.166  10.404  -0.10  -0.40  0.17  -0.09  3.422073       4.433558 
1 1 1 -2  7  34 o 33.858  10.255 16.043  0.0000  0.0000  11.740   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  7  35 o 156.105 2.7568 151.832 183.900 183.900 209.795  12.074  281.381  12.074  -3.77  -0.26  -0.48 -0.07  -22.92877      5.513685 
1 1 1 -2  7  36 o 82.278  4.0607 75.819  216.500 216.500 67.339   9.4494  68.866   9.4494  -0.05  -0.04  -0.04 -0.13  -0.9280624     8.121329 
1 1 1 -2  7  37 o 57.544  7.9203 43.868  0.0000  0.0000  33.550   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  7  38 o 71.608  8.0976 65.714  0.0000  0.0000  52.115   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  7  39 o 49.181  12.374 40.465  0.0000  0.0000  26.201   12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  7  40 o 78.690  7.9146 75.042  0.0000  0.0000  63.282   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  7  41 o 95.169  6.6194 92.062  0.0000  0.0000  92.203   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  7  42 o 155.215 6.0879 151.287 0.0000  0.0000  245.015  18.899  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  7  43 o 37.620  15.377 21.128  0.0000  0.0000  8.9721   18.374  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  7  44 o 75.235  14.505 72.127  0.0000  0.0000  65.334   21.046  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  7  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  7  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  7  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  8  1  o 497.630 5.0307 485.147 58.100  58.100  2566.74  70.775  2393.98  70.775  0.53   0.85   0.05  -0.11  17.35837       10.06132 
1 1 1 -2  8  2  f 173.883 1.9624 161.483 28.000  28.000  319.370  9.6403  285.915  9.6403  2.05   1.09   -0.51 -0.75  9.619888       3.924791 
1 1 1 -2  8  3  o 141.300 1.7093 122.643 215.100 215.100 189.465  6.8245  210.177  6.8245  -1.27  -0.90  -0.22 -0.62  -7.329178      3.418648 
1 1 1 -2  8  4  o 759.225 8.7081 740.366 299.400 299.400 6018.39  186.887 5557.75  186.887 1.16   -2.06  0.28  0.46   30.33569       17.41626 
1 1 1 -2  8  5  o 287.051 2.9627 273.981 217.300 217.300 814.984  24.053  833.740  24.053  -0.34  -0.26  -0.10 -0.34  -3.266937      5.925362 
1 1 1 -2  8  6  o 376.414 3.9592 364.741 83.900  83.900  1332.79  42.093  1505.74  42.093  0.69   6.46   2.14  -0.46  -22.97366      7.918308 
1 1 1 -2  8  7  o 649.875 6.3507 633.490 163.400 163.400 4247.06  116.733 4216.47  116.733 -0.14  0.04   -0.16 0.10   2.353638       12.70138 
1 1 1 -2  8  8  o 462.893 4.4378 450.045 181.700 181.700 2335.85  57.937  1961.94  57.937  -7.90  -0.23  -1.20 -0.07  40.38922       8.875662 
1 1 1 -2  8  9  o 642.680 5.1477 625.866 189.000 189.000 4338.83  93.491  3938.14  93.491  -3.99  -0.63  -0.61 -0.20  31.17346       10.29544 
1 1 1 -2  8  10 o 516.427 4.3613 501.101 115.600 115.600 2875.04  63.568  2471.92  63.568  -4.02  8.40   1.16  1.45   39.03021       8.722650 
1 1 1 -2  8  11 o 335.439 2.8734 326.584 302.200 302.200 1164.18  27.250  1087.87  27.250  0.63   -1.00  0.10  0.21   11.37476       5.746889 
1 1 1 -2  8  12 o 462.274 3.9165 451.763 60.300  60.300  2145.29  51.208  2132.31  51.208  0.16   0.28   0.80  -1.35  1.404022       7.832940 
1 1 1 -2  8  13 o 96.422  1.1804 85.732  347.200 347.200 105.852  3.1975  80.940   3.1975  4.17   -0.95  -1.47 0.70   12.91821       2.360735 
1 1 1 -2  8  14 o 510.779 5.1084 497.696 352.100 352.100 2683.91  73.781  2542.50  73.781  0.82   -0.11  -0.14 0.04   13.84225       10.21690 
1 1 1 -2  8  15 o 195.492 2.1665 187.010 325.100 325.100 386.565  11.979  378.022  11.979  0.05   -0.03  -0.00 0.01   2.184906       4.332991 
1 1 1 -2  8  16 o 125.477 1.7004 114.094 54.200  54.200  131.098  5.9655  186.267  5.9655  3.63   5.03   0.41  -1.25  -21.98382      3.400760 
1 1 1 -2  8  17 o 58.650  1.8145 44.579  30.000  30.000  32.548   3.0066  36.318   3.0066  0.44   0.26   -0.21 -0.37  -3.214157      3.628979 
1 1 1 -2  8  18 f 120.606 1.4417 100.725 55.300  55.300  140.118  4.9156  150.951  4.9156  0.37   0.54   0.12  -0.31  -4.491226      2.883480 
1 1 1 -2  8  19 o 286.923 2.6287 277.538 305.300 305.300 826.199  21.333  821.331  21.333  0.04   -0.06  0.05  0.14   0.8482666      5.257344 
1 1 1 -2  8  20 o 359.339 3.1532 350.344 211.200 211.200 1234.05  32.023  1352.55  32.023  -2.73  -1.66  -0.30 -0.58  -16.48843      6.306427 
1 1 1 -2  8  21 o 128.920 1.6384 114.985 43.400  43.400  176.722  5.9655  156.105  5.9655  1.45   1.37   -0.04 -0.64  7.995972       3.276716 
1 1 1 -2  8  22 o 148.583 1.8303 140.389 240.800 240.800 209.031  7.6836  233.037  7.6836  -0.89  -1.59  0.29  -0.47  -8.078079      3.660685 
1 1 1 -2  8  23 o 123.097 1.6868 118.104 117.800 117.800 157.108  5.8701  146.179  5.8701  -0.92  1.75   1.16  1.70   4.439110       3.373590 
1 1 1 -2  8  24 o 217.375 2.1242 210.542 203.700 203.700 511.698  13.029  435.578  13.029  -3.50  -1.54  -0.39 -0.42  17.50888       4.248466 
1 1 1 -2  8  25 f 461.063 4.0341 449.282 337.500 337.500 2071.66  52.592  2194.59  52.592  1.80   -0.75  -0.36 0.36   -13.33197      8.068260 
1 1 1 -2  8  26 o 259.104 2.6217 252.140 67.600  67.600  587.102  19.090  763.394  19.090  2.85   6.91   0.49  -0.49  -34.01962      5.243451 
1 1 1 -2  8  27 o 179.432 2.1766 174.242 269.400 269.400 346.238  11.024  299.230  11.024  -0.03  -3.12  0.74  -0.02  13.09917       4.353134 
1 1 1 -2  8  28 o 81.907  2.4609 55.830  160.100 160.100 60.562   5.6792  74.163   5.6792  -0.93  0.34   -0.16 0.13   -8.302940      4.921791 
1 1 1 -2  8  29 o 166.330 2.1406 160.497 116.000 116.000 273.029  10.070  280.999  10.070  -0.32  0.65   0.72  0.92   -2.395813      4.281223 
1 1 1 -2  8  30 o 58.002  3.4335 48.896  51.100  51.100  34.600   5.6314  32.930   5.6314  0.13   0.16   0.09  -0.42  1.439899       6.866901 
1 1 1 -2  8  31 o 205.046 2.4030 199.780 177.500 177.500 415.915  13.935  426.415  13.935  -0.26  0.01   -0.14 0.01   -2.560242      4.805958 
1 1 1 -2  8  32 o 185.830 2.5152 181.236 57.100  57.100  348.863  13.220  343.088  13.220  0.12   0.19   0.13  -0.28  1.553726       5.030354 
1 1 1 -2  8  33 o 93.303  3.0534 87.709  243.700 243.700 64.762   7.8267  113.201  7.8267  -1.93  -3.90  0.30  -0.40  -25.95828      6.106844 
1 1 1 -2  8  34 o 153.858 2.5995 149.969 93.400  93.400  232.273  11.311  242.247  11.311  -0.01  0.10   0.02  0.00   -3.241409      5.199045 
1 1 1 -2  8  35 o 133.767 3.1718 128.188 272.500 272.500 167.368  11.979  192.233  11.979  0.04   -0.97  0.22  0.02   -9.293884      6.343584 
1 1 1 -2  8  36 o 65.608  7.6742 60.986  0.0000  0.0000  43.572   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  8  37 o 102.284 3.5686 98.951  9.5000  9.5000  98.741   10.308  112.008  10.308  0.69   0.12   -0.25 -0.09  -6.485542      7.137147 
1 1 1 -2  8  38 o 131.937 3.7005 128.285 17.200  17.200  165.555  13.792  185.551  13.792  0.97   0.30   -0.36 -0.24  -7.578033      7.401038 
1 1 1 -2  8  39 o 74.214  7.9418 69.150  0.0000  0.0000  56.267   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  8  40 o 45.072  13.681 30.056  0.0000  0.0000  22.192   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  8  41 o 130.499 7.4787 127.193 0.0000  0.0000  174.527  19.519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  8  42 o 134.559 7.4304 131.151 0.0000  0.0000  185.981  19.996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  8  43 o 46.879  15.927 37.867  0.0000  0.0000  25.055   17.849  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  8  44 o 34.931  14.350 29.086  0.0000  0.0000  8.0654   16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  8  45 o 81.506  10.481 76.930  0.0000  0.0000  71.634   17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  8  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  9  1  f 599.038 6.8958 583.960 20.600  20.600  3649.56  116.829 3545.42  116.829 0.39   0.15   -0.10 -0.09  8.691772       13.79158 
1 1 1 -2  9  2  o 245.231 2.6466 236.033 136.600 136.600 561.903  18.326  642.653  18.326  -4.13  3.91   -0.12 2.23   -16.46391      5.293134 
1 1 1 -2  9  3  o 558.393 5.7713 543.323 242.000 242.000 3387.65  90.914  2869.98  90.914  -3.49  -6.55  0.64  -0.96  46.35297       11.54251 
1 1 1 -2  9  4  o 332.616 4.1818 323.430 96.900  96.900  1070.07  39.325  1145.28  39.325  -0.22  1.81   0.74  0.18   -11.30634      8.363640 
1 1 1 -2  9  5  o 81.057  1.3764 65.201  38.900  38.900  52.449   3.1021  80.463   3.1021  5.15   4.16   -0.47 -2.19  -17.28040      2.752708 
1 1 1 -2  9  6  o 433.635 4.3178 422.457 139.900 139.900 2063.45  52.783  1709.48  52.783  -6.23  5.25   -0.22 1.27   40.81421       8.635674 
1 1 1 -2  9  7  o 282.755 4.3186 275.199 101.500 101.500 882.084  34.409  722.542  34.409  -0.60  2.93   0.33  0.14   28.21198       8.637130 
1 1 1 -2  9  8  o 163.867 1.9083 159.880 123.300 123.300 287.490  8.8290  250.313  8.8290  -3.50  5.34   2.17  5.00   11.34364       3.816650 
1 1 1 -2  9  9  o 162.774 1.9281 123.042 227.100 227.100 263.151  8.8767  266.873  8.8767  -0.16  -0.17  0.05  -0.69  -1.143448      3.856189 
1 1 1 -2  9  10 o 446.965 3.6544 435.739 72.900  72.900  2024.22  46.197  1974.39  46.197  0.10   0.32   0.08  -0.06  5.573578       7.308871 
1 1 1 -2  9  11 o 190.921 1.7995 183.571 301.300 301.300 397.971  9.6880  332.637  9.6880  1.47   -2.42  0.21  0.41   17.11034       3.598938 
1 1 1 -2  9  12 o 179.932 1.7568 170.931 142.600 142.600 267.255  8.8290  385.802  8.8290  -11.80 9.01   -0.89 3.26   -32.94203      3.513597 
1 1 1 -2  9  13 o 95.499  1.2729 75.148  74.000  74.000  87.574   3.4361  94.923   3.4361  0.14   0.50   0.24  -0.15  -3.847931      2.545766 
1 1 1 -2  9  14 o 269.959 2.4154 259.433 138.000 138.000 689.136  18.421  770.171  18.421  -3.73  3.36   -0.23 2.16   -15.00891      4.830766 
1 1 1 -2  9  15 o 236.745 2.1756 218.719 300.900 300.900 534.223  14.556  587.817  14.556  0.38   -0.64  0.04  0.07   -11.31898      4.351253 
1 1 1 -2  9  16 o 258.171 2.7651 242.687 251.900 251.900 682.979  20.187  651.147  20.187  -0.22  -0.69  0.24  -0.17  6.164886       5.530291 
1 1 1 -2  9  17 o 489.655 4.4314 477.251 76.100  76.100  2402.72  61.373  2401.24  61.373  0.00   0.01   0.10  -0.05  0.1510620      8.862843 
1 1 1 -2  9  18 o 354.348 3.2959 346.143 357.800 357.800 1225.41  33.025  1289.17  33.025  1.85   -0.07  -0.78 0.06   -8.996735      6.591794 
1 1 1 -2  9  19 o 47.096  2.4155 38.050  267.800 267.800 19.424   3.1975  25.151   3.1975  -0.05  -1.24  0.55  -0.04  -6.080006      4.830910 
1 1 1 -2  9  20 o 313.442 2.8721 306.397 302.200 302.200 933.340  25.437  1035.09  25.437  2.31   -3.67  0.49  1.02   -16.23071      5.744196 
1 1 1 -2  9  21 o 413.564 3.6726 403.184 299.400 299.400 1675.78  42.952  1752.29  42.952  0.62   -1.11  0.20  0.34   -9.249054      7.345198 
1 1 1 -2  9  22 o 274.513 2.6434 267.375 92.000  92.000  769.885  20.521  739.103  20.521  -0.04  1.06   0.52  0.04   5.606659       5.286836 
1 1 1 -2  9  23 o 375.466 4.1956 365.845 71.600  71.600  1355.17  44.527  1474.67  44.527  0.49   1.48   0.19  -0.14  -15.91370      8.391239 
1 1 1 -2  9  24 o 68.887  2.1592 59.644  98.300  98.300  44.336   4.1997  50.778   4.1997  -0.13  0.92   0.46  0.14   -4.676315      4.318356 
1 1 1 -2  9  25 o 28.232  3.8003 23.973  293.100 293.100 18.421   3.7702  -2.5771  3.7702  3.47   -8.14  1.41  1.46   29.28447       7.600698 
1 1 1 -2  9  26 o 449.001 4.3516 437.740 98.300  98.300  2023.60  55.264  2026.60  55.264  -0.01  0.04   0.32  0.10   -0.3348083     8.703296 
1 1 1 -2  9  27 o 95.414  2.1993 88.278  152.000 152.000 76.215   5.8701  107.427  5.8701  -5.36  2.85   -1.02 1.50   -16.35590      4.398538 
1 1 1 -2  9  28 o 141.509 2.1672 136.986 248.600 248.600 179.920  8.6381  222.203  8.6381  -1.05  -2.67  0.35  -0.33  -14.94023      4.334445 
1 1 1 -2  9  29 o 83.742  2.5817 78.349  258.300 258.300 59.894   6.0610  81.465   6.0610  -0.69  -3.35  0.97  -0.42  -12.87957      5.163425 
1 1 1 -2  9  30 o 118.522 2.3776 114.433 78.900  78.900  142.743  7.9699  138.686  7.9699  0.10   0.49   1.11  -0.45  1.711296       4.755242 
1 1 1 -2  9  31 o 155.009 2.5484 151.389 139.100 139.100 249.549  11.167  232.082  11.167  -1.52  1.32   -0.27 1.87   5.634186       5.096779 
1 1 1 -2  9  32 o 133.076 2.6897 127.886 75.700  75.700  170.232  10.118  184.931  10.118  0.05   0.20   0.02  -0.01  -5.522797      5.379480 
1 1 1 -2  9  33 o 126.655 2.8013 123.186 188.400 188.400 181.876  9.9743  141.072  9.9743  -3.83  -0.57  -1.00 -0.30  16.10835       5.602504 
1 1 1 -2  9  34 o 93.603  3.6038 89.239  256.900 256.900 112.008  9.3062  66.909   9.3062  -0.85  -3.63  0.50  -0.25  24.09074       7.207534 
1 1 1 -2  9  35 o 79.290  4.5704 75.329  72.200  72.200  57.412   10.213  69.725   10.213  0.12   0.39   0.07  -0.05  -7.764458      9.140771 
1 1 1 -2  9  36 o 29.836  10.715 13.840  0.0000  0.0000  7.8267   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  9  37 o 140.891 3.2713 137.520 175.200 175.200 179.156  12.981  221.344  12.981  -1.84  0.16   -0.32 0.05   -14.97191      6.542578 
1 1 1 -2  9  38 f 78.392  6.7879 67.190  0.0000  0.0000  62.423   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  9  39 o 60.073  10.756 53.934  0.0000  0.0000  38.752   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  9  40 o 175.555 5.3690 171.110 0.0000  0.0000  312.116  18.851  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  9  41 o 60.452  13.934 55.525  0.0000  0.0000  41.377   16.513  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  9  42 o 121.938 7.9059 118.850 0.0000  0.0000  154.292  19.281  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  9  43 o 98.777  10.170 96.275  0.0000  0.0000  104.325  20.092  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  9  44 o 26.050  12.430 7.3440  0.0000  0.0000  -18.2306 17.897  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  9  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  9  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  10 1  o 399.350 5.1321 388.691 80.200  80.200  1457.21  57.794  1743.41  57.794  0.67   3.85   0.45  -0.16  -35.83340      10.26419 
1 1 1 -2  10 2  o 278.895 3.6913 270.561 194.100 194.100 797.565  29.112  759.481  29.112  -1.46  -0.37  -1.16 -0.62  6.827606       7.382592 
1 1 1 -2  10 3  o 316.541 4.1409 308.265 170.700 170.700 1104.29  36.938  906.424  36.938  -2.71  0.45   -0.22 0.08   31.25406       8.281747 
1 1 1 -2  10 4  o 237.658 3.1817 229.454 9.5000  9.5000  548.827  21.380  581.661  21.380  1.56   0.26   -1.18 -0.40  -6.907867      6.363349 
1 1 1 -2  10 5  o 495.899 5.2322 482.437 87.200  87.200  2793.43  72.922  2153.02  72.922  0.52   10.56  1.09  -0.11  64.57056       10.46443 
1 1 1 -2  10 6  o 694.324 7.8873 676.735 169.200 169.200 5200.21  154.578 4488.16  154.578 -1.20  0.23   -0.04 0.02   51.27600       15.77464 
1 1 1 -2  10 7  o 129.234 1.6506 115.928 255.800 255.800 151.572  6.0132  183.260  6.0132  -0.86  -3.41  1.18  -0.64  -12.26025      3.301287 
1 1 1 -2  10 8  f 247.614 2.7397 236.357 55.300  55.300  624.851  19.185  602.087  19.185  0.13   0.19   0.02  -0.05  4.596741       5.479348 
1 1 1 -2  10 9  o 283.481 3.1192 275.511 283.600 283.600 923.795  24.817  692.763  24.817  1.74   -7.18  0.68  0.35   40.74921       6.238360 
1 1 1 -2  10 10 o 238.156 2.5511 229.143 184.000 184.000 553.408  17.181  581.661  17.181  -1.31  -0.09  -0.98 -0.14  -5.931534      5.102280 
1 1 1 -2  10 11 o 297.468 3.8528 285.028 109.500 109.500 804.676  32.309  970.994  32.309  -2.73  7.72   1.90  1.54   -27.95566      7.705658 
1 1 1 -2  10 12 o 363.818 3.1562 353.063 358.400 358.400 1430.00  32.405  1223.50  32.405  7.78   -0.22  -1.77 0.10   28.37985       6.312471 
1 1 1 -2  10 13 o 250.595 2.2565 241.445 112.700 112.700 607.671  15.988  649.191  15.988  -0.44  1.06   0.25  0.26   -8.284256      4.513073 
1 1 1 -2  10 14 o 308.794 2.7280 300.971 208.400 208.400 919.166  23.814  989.845  23.814  -0.37  -0.20  -0.02 -0.02  -11.44440      5.456043 
1 1 1 -2  10 15 o 210.301 2.0701 202.720 319.200 319.200 380.886  12.217  508.643  12.217  12.91  -11.14 -0.55 3.68   -30.37482      4.140195 
1 1 1 -2  10 16 o 234.117 2.1587 221.035 344.300 344.300 511.793  14.269  586.243  14.269  7.86   -2.21  -2.74 1.68   -15.90010      4.317305 
1 1 1 -2  10 17 f 139.242 1.5529 132.407 321.800 321.800 154.960  6.0132  237.284  6.0132  16.37  -12.89 -1.15 4.78   -29.56144      3.105823 
1 1 1 -2  10 18 o 277.627 2.6645 269.283 151.900 151.900 810.880  20.903  733.185  20.903  -3.60  1.92   -0.69 1.03   13.99265       5.329033 
1 1 1 -2  10 19 o 76.296  1.7076 59.395  158.700 158.700 53.356   3.6748  63.330   3.6748  -0.82  0.32   -0.14 0.13   -6.536629      3.415143 
1 1 1 -2  10 20 o 191.421 2.1207 185.395 351.300 351.300 397.017  11.454  337.552  11.454  3.15   -0.48  -0.48 0.15   15.53235       4.241484 
1 1 1 -2  10 21 o 260.918 3.0199 253.224 147.400 147.400 631.915  22.239  733.805  22.239  -6.08  3.88   -0.96 2.06   -19.52547      6.039715 
1 1 1 -2  10 22 o 214.185 2.1350 209.779 129.600 129.600 453.140  12.933  465.310  12.933  -0.73  0.88   0.37  1.93   -2.840912      4.270028 
1 1 1 -2  10 23 o 54.722  2.4755 48.491  334.300 334.300 36.509   3.7702  24.101   3.7702  2.17   -1.05  -0.38 0.48   11.33765       4.951029 
1 1 1 -2  10 24 o 106.014 1.9258 97.207  276.900 276.900 112.629  5.7746  112.342  5.7746  0.00   -0.04  1.05  0.26   0.1350479      3.851643 
1 1 1 -2  10 25 o 144.438 1.9207 139.043 274.700 274.700 191.946  7.8267  226.403  7.8267  0.19   -2.38  0.48  0.08   -11.92792      3.841468 
1 1 1 -2  10 26 o 65.591  2.4205 59.528  295.800 295.800 40.900   4.4861  45.338   4.4861  0.11   -0.24  0.05  0.07   -3.383335      4.841035 
1 1 1 -2  10 27 o 104.841 2.1903 96.820  115.900 115.900 114.920  6.4905  105.327  6.4905  -0.51  1.06   0.54  0.68   4.574783       4.380648 
1 1 1 -2  10 28 o 180.060 2.2016 174.903 285.500 285.500 268.018  11.072  386.756  11.072  2.96   -10.71 1.28  0.77   -32.97159      4.403124 
1 1 1 -2  10 29 o 51.049  4.1779 41.057  1.5000  1.5000  18.803   5.8223  34.791   5.8223  1.93   0.05   -0.39 -0.02  -15.65910      8.355723 
1 1 1 -2  10 30 o 83.072  3.4596 74.988  317.700 317.700 64.380   8.1131  74.306   8.1131  0.62   -0.57  -0.04 0.40   -5.974686      6.919243 
1 1 1 -2  10 31 o 229.114 2.6846 223.215 48.200  48.200  493.706  17.372  559.612  17.372  2.37   2.65   0.11  -0.94  -14.38301      5.369256 
1 1 1 -2  10 32 o 115.530 2.6568 111.158 265.700 265.700 149.663  8.6381  118.833  8.6381  -0.13  -1.79  0.31  -0.05  13.34281       5.313512 
1 1 1 -2  10 33 o 31.780  9.8645 23.866  0.0000  0.0000  10.261   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  10 34 o 263.065 2.9920 256.272 315.800 315.800 731.515  22.239  658.879  22.239  1.86   -1.81  -0.02 0.68   13.80576       5.984039 
1 1 1 -2  10 35 o 92.278  3.8049 86.957  195.400 195.400 82.944   9.9266  88.671   9.9266  -0.49  -0.14  -0.58 -0.35  -3.103073      7.609795 
1 1 1 -2  10 36 o 57.626  6.3769 43.433  0.0000  0.0000  33.598   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  10 37 o 172.700 3.0389 168.367 237.800 237.800 294.553  14.842  305.864  14.842  -0.18  -0.29  0.09  -0.19  -3.274643      6.077852 
1 1 1 -2  10 38 o 86.553  7.2231 79.961  0.0000  0.0000  76.502   12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  10 39 o 62.282  9.4250 55.756  0.0000  0.0000  40.327   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  10 40 o 85.618  8.5284 82.556  0.0000  0.0000  75.929   14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  10 41 o 29.233  12.708 13.236  0.0000  0.0000  0.3341   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  10 42 o 74.982  11.902 70.755  0.0000  0.0000  61.564   17.849  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  10 43 o 26.401  12.324 17.258  0.0000  0.0000  -11.0720 15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  10 44 o 124.052 9.6177 120.910 0.0000  0.0000  165.173  23.862  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  10 45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  11 1  o 249.649 3.5272 243.920 149.000 149.000 666.228  24.864  582.759  24.864  -2.42  1.46   -0.35 0.66   16.71736       7.054402 
1 1 1 -2  11 2  o 517.308 6.5117 504.271 215.900 215.900 2747.43  95.257  2621.68  95.257  -0.41  -0.30  -0.03 -0.09  12.15448       13.02338 
1 1 1 -2  11 3  o 199.530 3.0004 190.407 189.500 189.500 446.220  16.847  353.254  16.847  -5.71  -0.95  -1.32 -0.45  23.29637       6.000817 
1 1 1 -2  11 4  o 269.748 3.7684 258.265 333.900 333.900 761.199  28.730  696.342  28.730  0.89   -0.44  -0.12 0.15   12.02179       7.536753 
1 1 1 -2  11 5  o 235.055 2.9935 222.692 49.100  49.100  547.300  19.901  558.515  19.901  0.09   0.10   0.01  -0.07  -2.385651      5.986941 
1 1 1 -2  11 6  o 144.587 2.3952 134.647 217.900 217.900 197.482  9.7834  221.153  9.7834  -1.22  -0.95  -0.17 -0.67  -8.185776      4.790375 
1 1 1 -2  11 7  o 290.858 3.8828 283.859 356.400 356.400 877.073  31.927  817.561  31.927  1.84   -0.12  -0.92 0.12   10.23044       7.765505 
1 1 1 -2  11 8  o 303.923 3.6308 295.816 38.200  38.200  984.404  31.164  866.956  31.164  1.57   1.24   -0.07 -0.28  19.32211       7.261561 
1 1 1 -2  11 9  o 198.206 2.3629 185.131 154.300 154.300 364.660  13.220  422.501  13.220  -4.11  1.98   -1.17 1.47   -14.59128      4.725720 
1 1 1 -2  11 10 o 315.435 3.4978 305.923 306.800 306.800 1057.42  31.164  936.585  31.164  0.99   -1.32  0.05  0.18   19.15408       6.995623 
1 1 1 -2  11 11 o 123.128 1.7274 105.267 58.300  58.300  146.608  6.0132  156.774  6.0132  0.48   0.78   0.23  -0.46  -4.127922      3.454784 
1 1 1 -2  11 12 o 168.338 2.0750 156.568 29.500  29.500  278.709  9.8789  288.349  9.8789  0.35   0.20   -0.12 -0.20  -2.863388      4.150094 
1 1 1 -2  11 13 o 198.370 2.0438 187.169 152.900 152.900 458.867  11.358  333.496  11.358  -19.26 9.84   -3.21 4.44   31.60033       4.087526 
1 1 1 -2  11 14 o 213.621 2.0154 208.483 156.200 156.200 475.046  12.170  438.441  12.170  -3.48  1.53   -1.53 1.68   8.567612       4.030705 
1 1 1 -2  11 15 o 205.703 1.9727 196.464 309.800 309.800 370.530  11.406  479.722  11.406  9.81   -11.77 0.68  3.74   -26.54132      3.945415 
1 1 1 -2  11 16 o 102.680 1.3843 81.422  186.300 186.300 114.824  4.0088  96.498   4.0088  -3.27  -0.36  -1.25 -0.28  8.923859       2.768511 
1 1 1 -2  11 17 o 133.404 1.5025 127.760 172.100 172.100 155.055  5.6314  202.589  5.6314  -7.86  1.09   -1.87 0.53   -17.81547      3.004980 
1 1 1 -2  11 18 o 216.942 2.1312 207.241 296.500 296.500 476.525  13.076  465.501  13.076  0.41   -0.82  0.95  1.26   2.540848       4.262385 
1 1 1 -2  11 19 o 116.709 1.7864 108.963 152.600 152.600 96.641   5.6792  182.736  5.6792  -24.95 12.96  -3.57 5.07   -36.88425      3.572762 
1 1 1 -2  11 20 o 135.122 1.5747 125.379 345.500 345.500 191.517  6.0132  174.050  6.0132  3.09   -0.80  -2.13 1.18   6.463425       3.149487 
1 1 1 -2  11 21 o 193.637 2.0564 188.066 325.300 325.300 375.827  11.263  374.777  11.263  0.03   -0.02  -0.08 0.21   0.2711182      4.112883 
1 1 1 -2  11 22 f 230.425 2.3172 224.717 240.400 240.400 499.337  15.081  564.910  15.081  -1.87  -3.29  0.50  -0.83  -14.22868      4.634486 
1 1 1 -2  11 23 o 165.076 2.2392 161.079 169.900 169.900 280.952  10.452  264.869  10.452  -1.74  0.31   -1.65 0.61   4.871399       4.478419 
1 1 1 -2  11 24 o 76.336  2.2792 66.776  133.800 133.800 68.675   4.8679  48.869   4.8679  -2.58  2.69   0.05  1.12   12.97263       4.558313 
1 1 1 -2  11 25 o 283.672 2.7254 276.954 8.5000  8.5000  779.764  21.858  833.501  21.858  2.54   0.38   -1.11 -0.34  -9.471710      5.450711 
1 1 1 -2  11 26 o 188.046 2.1221 182.484 351.300 351.300 327.864  11.263  381.315  11.263  4.06   -0.62  -1.02 0.32   -14.21219      4.244244 
1 1 1 -2  11 27 o 109.262 2.1255 104.649 75.800  75.800  106.616  6.5382  133.198  6.5382  0.21   0.81   0.05  -0.03  -12.16454      4.251043 
1 1 1 -2  11 28 o 215.012 2.3087 209.581 3.1000  3.1000  443.452  14.031  483.015  14.031  0.50   0.03   -0.04 -0.00  -9.200256      4.617490 
1 1 1 -2  11 29 o 122.099 2.3631 117.457 190.500 190.500 148.231  8.1608  150.474  8.1608  -0.12  -0.02  -0.23 -0.09  -0.9185257     4.726233 
1 1 1 -2  11 30 o 203.223 2.5876 198.096 160.500 160.500 366.091  14.794  464.594  14.794  -4.02  1.42   -0.41 0.33   -24.23511      5.175226 
1 1 1 -2  11 31 o 109.419 2.5373 104.202 14.300  14.300  131.480  7.8267  109.049  7.8267  0.92   0.23   -0.13 -0.07  10.24977       5.074633 
1 1 1 -2  11 32 o 71.678  6.2253 59.435  0.0000  0.0000  51.781   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  11 33 o 120.354 3.1550 116.685 223.000 223.000 142.266  10.738  148.804  10.738  -0.08  -0.08  -0.00 -0.04  -2.716232      6.309996 
1 1 1 -2  11 34 o 54.215  8.1866 49.383  0.0000  0.0000  29.923   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  11 35 o 58.853  6.4466 55.232  0.0000  0.0000  35.077   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  11 36 o 115.955 3.5852 112.876 341.200 341.200 100.125  11.406  176.579  11.406  4.33   -1.48  -0.35 0.27   -32.96713      7.170375 
1 1 1 -2  11 37 o 87.320  6.7225 83.949  0.0000  0.0000  77.695   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  11 38 o 134.430 5.2364 131.026 0.0000  0.0000  183.022  14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  11 39 o 191.528 5.5815 186.678 0.0000  0.0000  372.534  21.380  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  11 40 o 97.564  7.7531 92.086  0.0000  0.0000  98.693   15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  11 41 o 32.979  13.860 28.585  0.0000  0.0000  5.2496   15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  11 42 o 91.608  9.5596 86.896  0.0000  0.0000  89.339   17.515  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  11 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  11 44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  12 1  o 426.847 4.8559 416.796 249.400 249.400 1928.39  58.557  1726.28  58.557  -1.35  -3.60  0.74  -0.65  23.67499       9.711724 
1 1 1 -2  12 2  o 229.365 2.8062 216.566 172.700 172.700 556.988  18.183  496.808  18.183  -2.51  0.32   -0.77 0.20   13.11887       5.612464 
1 1 1 -2  12 3  o 162.411 2.5560 145.024 136.700 136.700 258.999  11.740  268.925  11.740  -0.33  0.32   -0.03 0.45   -3.056015      5.112095 
1 1 1 -2  12 4  o 218.365 3.1607 210.639 25.300  25.300  485.736  19.519  468.937  19.519  0.31   0.14   -0.09 -0.10  3.846512       6.321414 
1 1 1 -2  12 5  o 155.281 2.2229 150.568 206.900 206.900 199.009  9.6403  287.538  9.6403  -15.69 -7.97  -2.80 -3.83  -28.50574      4.445810 
1 1 1 -2  12 6  o 70.001  2.0414 64.393  3.1000  3.1000  61.039   3.9611  38.322   3.9611  4.93   0.27   -1.08 -0.12  16.22591       4.082873 
1 1 1 -2  12 7  o 215.605 3.3496 207.860 43.600  43.600  468.746  20.426  462.112  20.426  0.21   0.20   -0.03 -0.70  1.538391       6.699103 
1 1 1 -2  12 8  o 219.107 3.6152 210.995 183.200 183.200 505.589  22.383  456.576  22.383  -0.60  -0.03  -0.06 -0.01  11.18463       7.230423 
1 1 1 -2  12 9  o 261.724 3.8376 255.728 201.700 201.700 709.705  28.396  662.983  28.396  -2.13  -0.85  -1.07 -1.00  8.925781       7.675123 
1 1 1 -2  12 10 o 55.773  2.9045 46.161  165.100 165.100 31.546   4.5815  30.734   4.5815  -0.16  0.04   -0.73 0.42   0.7273369      5.808990 
1 1 1 -2  12 11 o 174.966 3.1286 167.855 18.500  18.500  274.366  15.415  340.511  15.415  6.95   2.33   -2.07 -1.57  -18.90245      6.257115 
1 1 1 -2  12 12 o 55.644  2.0659 25.180  94.900  94.900  33.216   3.2452  28.825   3.2452  -0.03  0.33   0.08  0.01   3.945297       4.131755 
1 1 1 -2  12 13 o 331.325 3.6079 322.923 141.200 141.200 1146.48  33.789  1054.37  33.789  -1.24  0.99   -0.06 0.26   13.89984       7.215856 
1 1 1 -2  12 14 o 244.545 2.5747 238.992 330.500 330.500 618.695  17.801  578.941  17.801  1.71   -0.97  -0.43 0.71   8.128189       5.149348 
1 1 1 -2  12 15 o 52.658  1.5679 46.260  230.100 230.100 17.658   2.1953  40.088   2.1953  -3.95  -4.73  0.15  -0.82  -21.29808      3.135841 
1 1 1 -2  12 16 o 119.079 1.3756 113.775 312.800 312.800 148.756  4.6292  135.107  4.6292  1.75   -1.89  0.14  1.90   5.731110       2.751296 
1 1 1 -2  12 17 o 262.684 2.8220 256.009 357.800 357.800 722.542  20.951  660.597  20.951  2.74   -0.11  -0.84 0.07   11.79095       5.643935 
1 1 1 -2  12 18 o 161.690 1.7135 155.393 182.200 182.200 246.972  7.8267  276.656  7.8267  -1.41  -0.05  -0.25 -0.02  -9.179413      3.426960 
1 1 1 -2  12 19 o 109.320 1.5217 99.531  333.900 333.900 135.202  4.6770  104.897  4.6770  3.70   -1.81  -0.57 0.74   13.86062       3.043477 
1 1 1 -2  12 20 o 213.414 2.0728 208.572 295.800 295.800 437.344  12.504  474.902  12.504  1.06   -2.20  0.60  0.76   -8.799515      4.145509 
1 1 1 -2  12 21 o 67.838  1.9686 37.741  207.700 207.700 49.394   3.7702  42.856   3.7702  -0.53  -0.28  -0.11 -0.16  4.818962       3.937288 
1 1 1 -2  12 22 o 186.363 2.0499 180.640 347.400 347.400 304.336  10.738  393.962  10.738  9.92   -2.22  -2.03 0.96   -24.04599      4.099751 
1 1 1 -2  12 23 o 112.994 1.9762 108.943 175.500 175.500 138.686  6.2996  117.401  6.2996  -2.93  0.23   -1.18 0.19   9.418579       3.952493 
1 1 1 -2  12 24 o 194.572 2.3327 190.066 211.500 211.500 380.218  12.838  378.166  12.838  -0.13  -0.08  -0.55 -1.09  0.5273590      4.665486 
1 1 1 -2  12 25 o 150.719 2.1495 146.863 276.800 276.800 224.876  9.1630  230.078  9.1630  0.02   -0.14  0.08  0.02   -1.725693      4.299087 
1 1 1 -2  12 26 o 64.230  3.0872 59.850  334.700 334.700 61.803   5.2019  25.007   5.2019  4.28   -2.02  -0.31 0.38   28.64346       6.174428 
1 1 1 -2  12 27 o 135.496 2.3189 131.553 13.000  13.000  218.147  8.7812  152.574  8.7812  6.69   1.55   -0.99 -0.49  24.19739       4.637838 
1 1 1 -2  12 28 f 200.374 3.3967 195.405 16.300  16.300  423.074  19.233  383.320  19.233  2.16   0.63   -0.95 -0.61  9.920013       6.793385 
1 1 1 -2  12 29 o 46.967  5.0675 37.346  157.500 157.500 11.931   6.0132  36.461   6.0132  -1.10  0.46   -0.05 0.05   -26.56017      10.13507 
1 1 1 -2  12 30 o 87.045  2.6735 82.284  228.100 228.100 66.193   6.5382  86.428   6.5382  -0.63  -0.70  0.01  -0.11  -11.62337      5.346969 
1 1 1 -2  12 31 o 60.609  4.0272 52.977  29.800  29.800  30.830   6.8245  43.715   6.8245  1.02   0.58   -0.16 -0.28  -10.62999      8.054454 
1 1 1 -2  12 32 o 83.484  3.8465 77.857  27.400  27.400  65.668   9.0676  74.927   9.0676  0.42   0.22   -0.11 -0.15  -5.545044      7.692910 
1 1 1 -2  12 33 o 131.329 2.9455 127.841 185.100 185.100 182.926  10.929  163.980  10.929  -0.78  -0.07  -0.22 -0.04  7.213326       5.890974 
1 1 1 -2  12 34 o 79.757  3.9049 77.140  44.500  44.500  43.620   8.3994  88.815   8.3994  1.19   1.17   -0.00 -0.09  -28.33280      7.809700 
1 1 1 -2  12 35 o 28.018  10.008 12.934  0.0000  0.0000  7.1109   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  12 36 o 94.957  4.9002 88.649  0.0000  0.0000  91.105   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  12 37 o 59.724  9.3493 54.590  0.0000  0.0000  37.225   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  12 38 o 42.951  13.306 33.699  0.0000  0.0000  20.521   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  12 39 o 141.646 6.1657 138.059 0.0000  0.0000  205.357  17.467  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  12 40 o 57.592  12.109 51.231  0.0000  0.0000  37.559   13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  12 41 o 61.512  13.406 57.950  0.0000  0.0000  44.145   16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  12 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  13 1  o 71.029  1.4305 45.183  83.200  83.200  55.551   2.8634  45.624   2.8634  0.16   1.36   0.35  -0.09  6.987694       2.860973 
1 1 1 -2  13 2  o 150.055 2.1401 144.085 17.600  17.600  257.090  9.0199  195.621  9.0199  3.32   1.06   -0.29 -0.20  20.48199       4.280257 
1 1 1 -2  13 3  o 65.459  1.9501 57.853  91.400  91.400  49.633   3.5793  36.604   3.5793  -0.04  1.50   0.26  0.01   9.951820       3.900175 
1 1 1 -2  13 4  o 68.374  1.9197 63.164  193.200 193.200 31.307   3.5316  65.334   3.5316  -10.76 -2.52  -1.98 -0.98  -24.88316      3.839364 
1 1 1 -2  13 5  o 94.033  2.5434 85.011  304.900 304.900 78.363   6.7291  99.266   6.7291  0.77   -1.11  0.07  0.19   -11.11478      5.086718 
1 1 1 -2  13 6  o 350.682 4.5128 341.764 281.300 281.300 1171.67  44.717  1296.95  44.717  0.26   -1.31  0.14  0.06   -17.86176      9.025507 
1 1 1 -2  13 7  o 135.072 2.6520 125.082 176.500 176.500 193.951  10.118  171.663  10.118  -1.18  0.07   -0.30 0.04   8.250122       5.303984 
1 1 1 -2  13 8  o 174.383 3.2705 169.292 175.900 175.900 307.104  16.131  302.093  16.131  -0.34  0.02   -1.03 0.15   1.436798       6.541048 
1 1 1 -2  13 9  o 139.806 3.0058 132.840 249.900 249.900 200.393  11.883  191.135  11.883  -0.21  -0.57  0.43  -0.36  3.311172       6.011566 
1 1 1 -2  13 10 o 96.372  2.8841 77.626  73.600  73.600  83.183   7.8267  103.370  7.8267  0.45   1.53   0.31  -0.20  -10.47362      5.768195 
1 1 1 -2  13 11 o 390.700 5.2947 380.862 103.100 103.100 1412.92  58.367  1660.08  58.367  -0.55  2.34   0.18  0.09   -31.63080      10.58946 
1 1 1 -2  13 12 o 102.768 2.5943 98.506  167.700 167.700 104.277  7.5404  107.236  7.5404  -0.37  0.08   -0.91 0.42   -1.439590      5.188631 
1 1 1 -2  13 13 o 161.389 2.8790 155.321 239.500 239.500 231.700  13.076  291.880  13.076  -1.25  -2.12  0.13  -0.24  -18.64445      5.758042 
1 1 1 -2  13 14 o 114.857 2.6895 107.065 42.600  42.600  136.730  8.7335  127.614  8.7335  0.58   0.53   -0.05 -0.58  3.968094       5.379092 
1 1 1 -2  13 15 o 89.034  3.1597 79.348  60.600  60.600  88.242   7.9222  71.109   7.9222  0.98   1.73   0.39  -0.64  9.621536       6.319397 
1 1 1 -2  13 16 o 253.145 3.6142 246.790 345.200 345.200 621.367  25.866  664.462  25.866  0.77   -0.20  -0.16 0.09   -8.511887      7.228307 
1 1 1 -2  13 17 o 138.622 1.7202 131.940 168.700 168.700 177.581  6.7291  207.600  6.7291  -2.26  0.45   -0.47 0.20   -10.82748      3.440366 
1 1 1 -2  13 18 f 51.679  1.8955 45.766  210.700 210.700 28.109   2.7680  25.389   2.7680  -0.73  -0.43  -0.58 -1.08  2.631912       3.791070 
1 1 1 -2  13 19 f 118.563 1.4664 111.771 265.200 265.200 145.224  4.9156  136.157  4.9156  -0.07  -0.78  0.44  -0.07  3.823944       2.932778 
1 1 1 -2  13 20 o 170.335 1.7833 165.892 195.700 195.700 295.985  8.5903  284.865  8.5903  -0.43  -0.12  -0.18 -0.11  3.264069       3.566582 
1 1 1 -2  13 21 o 127.899 1.6226 121.695 357.800 357.800 131.384  5.7746  199.582  5.7746  8.66   -0.34  -1.16 0.09   -26.66074      3.245115 
1 1 1 -2  13 22 o 142.016 1.8068 136.432 47.200  47.200  209.318  7.2541  194.571  7.2541  0.77   0.83   0.04  -0.55  5.191956       3.613664 
1 1 1 -2  13 23 o 119.156 1.7424 115.081 332.900 332.900 137.541  5.8701  146.751  5.8701  0.77   -0.39  -0.33 0.46   -3.864967      3.484830 
1 1 1 -2  13 24 o 38.143  4.5649 30.273  194.600 194.600 9.7834   4.6292  20.999   4.6292  -1.95  -0.51  -0.45 -0.25  -15.19005      9.129755 
1 1 1 -2  13 25 o 117.234 2.0584 111.954 353.100 353.100 140.022  6.8245  135.250  6.8245  0.31   -0.04  -0.29 0.07   2.035423       4.116749 
1 1 1 -2  13 26 o 256.056 3.3674 249.491 167.500 167.500 651.052  24.387  664.987  24.387  -0.25  0.06   -0.18 0.08   -2.721176      6.734822 
1 1 1 -2  13 27 o 127.966 2.2801 124.607 162.400 162.400 145.033  8.2085  184.263  8.2085  -2.15  0.68   -0.27 0.19   -15.32792      4.560295 
1 1 1 -2  13 28 o 81.773  3.1046 77.940  194.000 194.000 81.847   7.0632  53.833   7.0632  -1.48  -0.37  -0.14 -0.07  17.12914       6.209168 
1 1 1 -2  13 29 o 258.165 3.3738 251.643 13.100  13.100  647.950  24.626  691.951  24.626  0.41   0.10   -0.05 -0.02  -8.522003      6.747650 
1 1 1 -2  13 30 o 65.345  6.4635 61.350  0.0000  0.0000  43.143   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  13 31 o 67.019  7.0142 61.279  0.0000  0.0000  45.529   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  13 32 o 106.294 3.9618 103.625 95.000  95.000  99.886   11.836  129.285  11.836  -0.06  0.64   0.06  0.01   -13.82865      7.923631 
1 1 1 -2  13 33 o 45.371  11.074 40.605  0.0000  0.0000  22.335   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  13 34 o 87.831  5.2163 85.239  0.0000  0.0000  78.029   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  13 35 o 143.858 3.2395 140.302 226.200 226.200 179.824  13.076  240.243  13.076  -2.09  -2.18  0.02  -0.38  -20.99939      6.479056 
1 1 1 -2  13 36 o 58.119  9.6074 54.214  0.0000  0.0000  35.316   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  13 37 o 96.640  6.5680 93.513  0.0000  0.0000  95.830   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  13 38 o 24.441  10.814 15.715  0.0000  0.0000  -1.8612  10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  13 39 o 71.112  9.9660 66.370  0.0000  0.0000  53.976   14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  13 40 o 42.359  13.879 33.826  0.0000  0.0000  20.808   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  13 41 o 32.171  13.682 10.389  0.0000  0.0000  4.5815   15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  14 1  o 24.914  3.1355 20.173  223.200 223.200 12.313   2.1476  1.6703   2.1476  -1.78  -1.67  -0.02 -0.25  20.32207       6.270988 
1 1 1 -2  14 2  f 268.707 3.0985 260.843 104.000 104.000 808.685  23.433  642.653  23.433  -2.32  9.27   1.45  0.77   30.89459       6.196956 
1 1 1 -2  14 3  o 71.787  1.7196 60.353  308.000 308.000 55.599   3.4839  47.676   3.4839  0.29   -0.37  0.02  0.07   5.517876       3.439252 
1 1 1 -2  14 4  o 139.025 1.9783 131.610 60.800  60.800  194.189  7.7790  192.662  7.7790  0.05   0.08   0.19  -0.30  0.5492401      3.956566 
1 1 1 -2  14 5  o 362.392 3.9439 353.128 21.400  21.400  1393.97  40.375  1242.83  40.375  2.11   0.82   -0.20 -0.18  20.85342       7.887771 
1 1 1 -2  14 6  o 300.810 3.9658 293.372 114.700 114.700 901.508  33.741  914.155  33.741  -0.10  0.21   0.19  0.22   -2.102112      7.931531 
1 1 1 -2  14 7  o 237.984 3.8075 231.990 286.000 286.000 574.407  25.628  561.903  25.628  0.04   -0.13  0.05  0.03   2.626999       7.614982 
1 1 1 -2  14 8  o 121.168 2.5617 113.349 76.400  76.400  130.191  8.7335  164.887  8.7335  0.83   3.44   0.77  -0.39  -14.31709      5.123436 
1 1 1 -2  14 9  o 151.193 3.0686 143.807 58.100  58.100  207.457  13.076  251.745  13.076  1.48   2.37   0.27  -0.55  -14.64615      6.137189 
1 1 1 -2  14 10 o 97.548  2.8605 91.351  331.800 331.800 88.051   7.8745  102.893  7.8745  0.05   -0.03  -0.00 0.00   -7.607605      5.721067 
1 1 1 -2  14 11 o 318.286 4.7906 310.228 0.0000  0.0000  1015.66  30.496  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  14 12 o 294.658 4.6068 287.260 230.100 230.100 837.605  38.370  908.141  38.370  -0.80  -0.96  0.06  -0.32  -11.96918      9.213596 
1 1 1 -2  14 13 o 84.373  2.9946 76.267  79.500  79.500  84.472   7.0632  59.321   7.0632  0.72   3.87   1.12  -0.43  14.90438       5.989204 
1 1 1 -2  14 14 o 135.405 3.3274 126.804 309.300 309.300 186.363  12.742  181.399  12.742  0.07   -0.09  0.01  0.07   1.832764       6.654721 
1 1 1 -2  14 15 o 110.156 3.1707 102.560 103.200 103.200 122.078  9.8789  121.267  9.8789  -0.01  0.04   0.24  0.12   0.3682556      6.341434 
1 1 1 -2  14 16 o 92.075  3.4279 86.356  246.000 246.000 87.574   8.9244  82.563   8.9244  -0.23  -0.51  0.58  -0.64  2.721161       6.855869 
1 1 1 -2  14 17 o 47.762  5.1623 41.123  251.500 251.500 38.370   6.2041  11.883   6.2041  -0.52  -1.55  0.09  -0.07  28.13850       10.32458 
1 1 1 -2  14 18 f 107.781 3.0047 102.537 183.200 183.200 136.348  9.0676  98.168   9.0676  -0.97  -0.05  -0.05 -0.01  17.71152       6.009484 
1 1 1 -2  14 19 o 92.194  1.7999 88.168  117.600 117.600 69.582   4.6292  102.130  4.6292  -1.67  3.20   0.28  0.40   -17.65173      3.599722 
1 1 1 -2  14 20 o 90.097  1.9667 85.172  261.800 261.800 79.699   5.0110  82.849   5.0110  -0.10  -0.67  1.74  -0.51  -1.748001      3.933354 
1 1 1 -2  14 21 o 141.355 2.0531 137.824 336.700 336.700 200.727  8.2085  199.391  8.2085  0.04   -0.02  -0.07 0.07   0.4726868      4.106223 
1 1 1 -2  14 22 f 23.138  4.3561 17.444  91.800  91.800  10.499   3.6270  -1.1454  3.6270  -0.05  1.63   0.24  0.02   17.34184       8.712137 
1 1 1 -2  14 23 o 112.759 2.0813 106.413 24.100  24.100  122.126  6.6336  132.625  6.6336  0.19   0.08   -0.02 -0.02  -4.655640      4.162597 
1 1 1 -2  14 24 o 109.062 2.2224 105.371 71.300  71.300  106.425  6.8245  132.577  6.8245  0.66   1.94   0.35  -0.27  -11.98991      4.444840 
1 1 1 -2  14 25 o 129.990 2.2594 126.703 54.700  54.700  164.171  8.3040  174.479  8.3040  0.07   0.09   0.00  -0.01  -3.965073      4.518705 
1 1 1 -2  14 26 o 80.570  3.0370 73.385  95.200  95.200  56.553   6.8723  74.354   6.8723  -0.15  1.61   0.41  0.08   -11.04703      6.074047 
1 1 1 -2  14 27 o 203.963 2.9057 198.788 191.900 191.900 399.737  16.751  435.769  16.751  -0.29  -0.06  -0.02 -0.01  -8.832886      5.811433 
1 1 1 -2  14 28 o 25.275  8.4393 10.406  0.0000  0.0000  6.1564   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  14 29 o 88.909  3.4608 85.507  305.000 305.000 65.525   8.5903  94.971   8.5903  0.20   -0.28  0.00  0.01   -16.55940      6.921574 
1 1 1 -2  14 30 o 132.430 3.0069 128.988 265.400 265.400 175.625  11.263  177.152  11.263  -0.00  -0.05  0.12  -0.02  -0.5766144     6.013846 
1 1 1 -2  14 31 o 63.218  6.4168 58.257  0.0000  0.0000  40.565   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  14 32 o 188.461 2.9014 183.682 99.300  99.300  366.235  15.463  349.197  15.463  -0.03  0.16   0.02  0.01   4.520157       5.802817 
1 1 1 -2  14 33 o 93.441  5.8990 90.888  0.0000  0.0000  88.671   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  14 34 o 67.684  7.6857 64.672  0.0000  0.0000  47.151   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  14 35 o 83.785  8.1169 79.532  0.0000  0.0000  72.875   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  14 36 o 44.022  14.336 38.335  0.0000  0.0000  21.905   14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  14 37 o 68.890  10.495 63.956  0.0000  0.0000  51.017   14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  14 38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  14 39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  14 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  15 1  o 210.814 2.4269 204.531 238.300 238.300 425.603  14.460  464.880  14.460  -1.05  -1.71  0.30  -0.59  -9.315521      4.853809 
1 1 1 -2  15 2  o 198.537 2.3980 193.136 6.9000  6.9000  410.523  13.458  379.168  13.458  1.77   0.21   -0.70 -0.17  7.896439       4.796096 
1 1 1 -2  15 3  o 132.978 2.0868 126.592 312.700 312.700 192.710  7.8267  161.975  7.8267  1.38   -1.49  0.03  0.39   11.55618       4.173659 
1 1 1 -2  15 4  o 56.857  1.8699 53.347  325.400 325.400 33.025   3.0066  31.689   3.0066  0.50   -0.35  -1.11 2.93   1.175121       3.739816 
1 1 1 -2  15 5  o 115.578 1.9483 107.865 254.100 254.100 146.799  6.3473  121.219  6.3473  -0.70  -2.46  0.55  -0.34  11.06617       3.896661 
1 1 1 -2  15 6  f 94.652  1.8772 86.151  72.800  72.800  81.942   5.0110  97.739   5.0110  0.50   1.62   0.40  -0.28  -8.344627      3.754473 
1 1 1 -2  15 7  o 303.295 3.5327 295.699 8.5000  8.5000  921.791  30.305  923.747  30.305  0.04   0.01   -0.29 -0.09  -0.3226013     7.065311 
1 1 1 -2  15 8  o 58.268  3.4561 38.228  353.200 353.200 31.116   5.6792  37.129   5.6792  0.98   -0.12  -0.71 0.17   -5.160011      6.912245 
1 1 1 -2  15 9  o 59.582  4.7043 54.810  312.400 312.400 29.446   7.8267  42.570   7.8267  0.32   -0.35  0.01  0.06   -11.01356      9.408635 
1 1 1 -2  15 10 o 94.210  3.5690 88.346  261.000 261.000 77.838   9.4494  101.032  9.4494  -0.11  -0.71  0.07  -0.02  -12.30974      7.137978 
1 1 1 -2  15 11 o 170.968 3.8787 166.661 232.800 232.800 290.258  18.756  296.748  18.756  -0.05  -0.07  0.01  -0.05  -1.898148      7.757469 
1 1 1 -2  15 12 o 111.900 3.5955 108.180 198.000 198.000 91.917   11.024  164.648  11.024  -5.01  -1.62  -0.45 -0.33  -32.49844      7.191037 
1 1 1 -2  15 13 o 151.255 3.7208 146.163 105.600 105.600 245.015  15.892  214.902  15.892  -0.09  0.32   0.02  0.01   9.954681       7.441537 
1 1 1 -2  15 14 o 118.658 3.9251 111.350 44.400  44.400  143.936  13.172  138.973  13.172  0.06   0.06   -0.00 -0.04  2.091431       7.850292 
1 1 1 -2  15 15 o 83.839  3.9971 72.798  328.400 328.400 87.001   9.3062  55.933   9.3062  0.18   -0.11  -0.00 0.00   18.52851       7.994288 
1 1 1 -2  15 16 o 78.420  4.3559 72.400  187.400 187.400 73.400   9.5448  51.256   9.5448  -1.20  -0.16  -0.20 -0.05  14.11881       8.711874 
1 1 1 -2  15 17 o 206.042 4.1504 200.703 150.900 150.900 399.355  24.148  454.906  24.148  -1.21  0.67   -0.14 0.23   -13.48050      8.300713 
1 1 1 -2  15 18 o 261.802 4.3960 255.275 14.700  14.700  676.727  32.548  701.974  32.548  0.38   0.10   -0.16 -0.09  -4.821625      8.792038 
1 1 1 -2  15 19 o 154.946 3.8332 151.037 325.600 325.600 242.581  16.799  239.814  16.799  0.04   -0.03  -0.02 0.06   0.8932190      7.666398 
1 1 1 -2  15 20 f 111.862 3.2332 107.654 352.000 352.000 117.449  10.213  133.914  10.213  0.23   -0.03  -0.02 0.01   -7.359444      6.466352 
1 1 1 -2  15 21 o 152.317 2.0826 146.807 351.300 351.300 230.507  8.9721  234.182  8.9721  0.22   -0.03  -0.48 0.15   -1.206284      4.165260 
1 1 1 -2  15 22 o 72.712  2.4835 65.196  157.200 157.200 51.685   5.1065  54.310   5.1065  -0.13  0.06   -0.07 0.08   -1.804932      4.967045 
1 1 1 -2  15 23 o 97.828  2.2020 90.975  359.300 359.300 84.901   6.0610  107.522  6.0610  1.79   -0.02  -0.36 0.01   -11.56173      4.403918 
1 1 1 -2  15 24 o 76.093  4.7352 65.878  0.0000  0.0000  58.176   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  15 25 o 166.777 2.4971 162.488 176.500 176.500 253.415  11.740  305.720  11.740  -1.32  0.08   -0.12 0.01   -15.68134      4.994167 
1 1 1 -2  15 26 o 51.567  3.9979 45.437  357.100 357.100 35.507   5.6314  19.328   5.6314  0.80   -0.04  -0.07 0.01   15.68670       7.995766 
1 1 1 -2  15 27 o 130.096 2.6293 126.651 216.500 216.500 145.320  9.5925  196.432  9.5925  -2.14  -1.58  -0.09 -0.30  -19.64413      5.258613 
1 1 1 -2  15 28 o 38.281  8.3354 29.269  0.0000  0.0000  15.558   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  15 29 o 176.094 2.7582 171.722 303.300 303.300 272.409  13.649  353.922  13.649  1.31   -1.99  0.08  0.17   -23.14461      5.516433 
1 1 1 -2  15 30 o 30.928  9.1594 26.475  0.0000  0.0000  10.070   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  15 31 o 88.036  4.8247 84.845  0.0000  0.0000  78.315   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  15 32 o 67.457  5.9074 63.788  0.0000  0.0000  46.292   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  15 33 o 152.926 5.1024 149.052 0.0000  0.0000  237.332  15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  15 34 o 51.787  10.177 47.651  0.0000  0.0000  29.350   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  15 35 o 30.349  12.379 25.136  0.0000  0.0000  5.6314   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  15 36 o 25.724  11.741 18.647  0.0000  0.0000  -6.2519  13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  15 37 o 37.782  14.583 7.8416  0.0000  0.0000  13.935   15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  15 38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  16 1  o 210.809 2.5774 204.641 96.200  96.200  440.541  15.367  449.943  15.367  -0.08  0.78   1.82  0.40   -2.229889      5.154753 
1 1 1 -2  16 2  o 144.221 2.0951 140.786 316.400 316.400 215.474  8.5426  201.157  8.5426  0.62   -0.59  -0.02 0.38   4.963623       4.190247 
1 1 1 -2  16 3  o 301.712 3.4405 293.958 259.400 259.400 940.355  29.350  886.761  29.350  -0.45  -2.43  1.46  -0.56  8.881683       6.880924 
1 1 1 -2  16 4  o 124.227 2.0944 116.730 89.700  89.700  145.654  7.3495  163.646  7.3495  0.01   1.27   0.39  -0.00  -7.241554      4.188708 
1 1 1 -2  16 5  o 232.445 2.8746 226.652 166.300 166.300 544.436  18.899  538.805  18.899  -0.14  0.03   -0.20 0.10   1.211365       5.749126 
1 1 1 -2  16 6  o 80.571  2.1626 70.020  200.300 200.300 70.536   4.9156  59.703   4.9156  -0.73  -0.27  -0.13 -0.11  6.722878       4.325294 
1 1 1 -2  16 7  o 261.040 3.0785 254.677 121.000 121.000 710.087  22.717  657.113  22.717  -0.90  1.49   0.25  0.46   10.14667       6.156996 
1 1 1 -2  16 8  o 66.050  2.6143 54.875  145.100 145.100 47.915   4.8679  39.706   4.8679  -0.51  0.35   -0.05 0.14   6.213871       5.228666 
1 1 1 -2  16 9  o 211.727 2.7926 206.379 54.200  54.200  497.142  16.656  403.889  16.656  0.64   0.88   0.01  -0.04  22.02196       5.585150 
1 1 1 -2  16 10 f 155.611 2.8310 149.594 68.600  68.600  250.217  12.456  235.327  12.456  0.23   0.60   0.22  -0.20  4.784317       5.662078 
1 1 1 -2  16 11 o 118.597 4.4151 113.682 194.700 194.700 134.105  14.794  148.995  14.794  -0.60  -0.16  -0.24 -0.13  -6.277527      8.830137 
1 1 1 -2  16 12 o 171.503 4.5900 167.146 221.100 221.100 279.854  22.239  312.497  22.239  -0.50  -0.44  -0.02 -0.14  -9.516846      9.179927 
1 1 1 -2  16 13 o 88.286  5.5564 78.432  225.200 225.200 66.766   13.745  91.487   13.745  -0.64  -0.64  0.00  -0.16  -14.00063      11.11284 
1 1 1 -2  16 14 o 189.029 4.4007 184.356 70.400  70.400  356.165  23.528  362.608  23.528  0.05   0.15   0.18  -0.15  -1.704163      8.801446 
1 1 1 -2  16 15 o 220.727 5.0007 215.153 359.700 359.700 478.338  31.212  504.014  31.212  0.22   -0.00  -0.05 0.00   -5.816116      10.00133 
1 1 1 -2  16 16 o 185.846 4.3137 179.083 237.300 237.300 356.594  22.669  338.411  22.669  -0.49  -0.76  0.38  -0.83  4.891937       8.627324 
1 1 1 -2  16 17 o 146.627 4.2483 141.667 49.200  49.200  208.554  17.610  224.065  17.610  0.37   0.42   0.05  -0.32  -5.289063      8.496651 
1 1 1 -2  16 18 o 38.911  3.6182 24.056  0.0000  0.0000  15.176   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  16 19 o 104.251 4.0415 98.857  268.000 268.000 124.512  11.836  95.114   11.836  -0.03  -0.95  0.12  -0.01  14.09969       8.083083 
1 1 1 -2  16 20 o 120.820 4.0744 115.828 241.200 241.200 124.655  13.792  170.995  13.792  -1.56  -2.85  0.41  -0.65  -19.17731      8.148716 
1 1 1 -2  16 21 f 147.109 3.9941 143.374 167.900 167.900 208.841  16.608  227.119  16.608  -0.23  0.05   -0.04 0.02   -6.212509      7.988282 
1 1 1 -2  16 22 o 101.364 3.9397 97.309  48.000  48.000  122.126  11.167  86.381   11.167  1.49   1.65   0.04  -0.41  17.63225       7.879364 
1 1 1 -2  16 23 o 71.354  2.6228 63.690  250.500 250.500 43.811   5.2496  58.939   5.2496  -0.19  -0.53  0.04  -0.03  -10.60108      5.245617 
1 1 1 -2  16 24 o 97.975  2.5608 93.658  101.700 101.700 85.903   7.0632  107.379  7.0632  -0.11  0.51   0.03  0.02   -10.95989      5.121645 
1 1 1 -2  16 25 o 52.191  3.4223 48.076  102.500 102.500 31.593   5.0110  23.576   5.0110  -0.14  0.61   0.13  0.06   7.681046       6.844569 
1 1 1 -2  16 26 o 186.439 2.7361 181.735 30.100  30.100  331.110  14.413  368.287  14.413  0.79   0.46   -0.07 -0.13  -9.970337      5.472173 
1 1 1 -2  16 27 o 77.345  2.9018 71.728  301.600 301.600 59.130   6.3473  61.325   6.3473  0.05   -0.08  0.04  0.07   -1.419167      5.803586 
1 1 1 -2  16 28 o 25.284  8.7811 12.702  0.0000  0.0000  6.0132   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  16 29 o 113.324 4.8430 106.992 0.0000  0.0000  129.857  10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  16 30 o 43.408  6.4867 37.905  0.0000  0.0000  19.233   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  16 31 o 28.245  9.6399 20.314  0.0000  0.0000  7.9222   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  16 32 o 69.058  6.6688 63.909  0.0000  0.0000  49.013   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  16 33 o 129.218 6.2047 125.945 0.0000  0.0000  171.377  16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  16 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  16 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  16 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  17 1  o 97.010  2.2556 93.947  270.500 270.500 112.629  6.1087  77.504   6.1087  0.04   -5.26  1.13  0.02   18.10374       4.511235 
1 1 1 -2  17 2  o 144.955 2.4328 140.918 289.500 289.500 211.895  9.9743  209.079  9.9743  0.06   -0.17  0.40  0.32   0.9712372      4.865683 
1 1 1 -2  17 3  o 223.206 2.8045 217.718 228.700 228.700 499.480  17.706  499.242  17.706  -0.00  -0.01  0.04  -0.32  0.5343628E-01  5.609070 
1 1 1 -2  17 4  o 119.374 2.3325 114.925 162.700 162.700 140.022  7.8745  145.463  7.8745  -0.30  0.09   -0.22 0.15   -2.278778      4.665038 
1 1 1 -2  17 5  o 46.673  3.1424 41.489  306.300 306.300 18.326   4.1043  25.676   4.1043  0.77   -1.04  0.15  0.47   -7.873333      6.284801 
1 1 1 -2  17 6  o 119.115 2.4957 114.963 115.400 115.400 149.758  8.3994  134.725  8.3994  -0.44  0.92   0.24  0.29   6.310356       4.991464 
1 1 1 -2  17 7  o 79.852  3.5553 71.214  271.000 271.000 46.817   7.7790  83.851   7.7790  0.08   -4.64  0.84  0.03   -23.18906      7.110637 
1 1 1 -2  17 8  o 198.449 2.7360 193.344 303.700 303.700 363.610  15.319  427.130  15.319  1.31   -1.97  0.13  0.32   -16.00433      5.471909 
1 1 1 -2  17 9  o 62.164  2.8229 57.531  38.600  38.600  45.195   4.9156  32.786   4.9156  1.40   1.12   -0.12 -0.51  9.980213       5.645738 
1 1 1 -2  17 10 o 90.142  2.7817 86.801  339.900 339.900 109.479  6.8245  57.555   6.8245  3.26   -1.19  -0.18 0.15   28.80118       5.563302 
1 1 1 -2  17 11 o 162.632 3.1028 158.388 301.500 301.500 291.737  14.222  240.100  14.222  0.84   -1.38  0.08  0.17   15.87550       6.205607 
1 1 1 -2  17 12 o 271.445 4.0598 264.439 128.400 128.400 724.833  31.164  756.904  31.164  -0.40  0.51   0.07  0.31   -5.907379      8.119536 
1 1 1 -2  17 13 o 56.110  3.7587 51.786  223.700 223.700 40.136   5.8223  24.148   5.8223  -1.69  -1.61  -0.03 -0.66  14.24654       7.517397 
1 1 1 -2  17 14 o 121.646 4.8648 116.296 0.0000  0.0000  148.613  11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  17 15 o 190.999 5.4596 186.162 0.0000  0.0000  366.807  20.855  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  17 16 o 97.435  5.2164 91.995  0.0000  0.0000  95.448   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  17 17 o 223.968 5.7639 218.298 0.0000  0.0000  505.159  25.819  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  17 18 o 41.911  10.974 34.293  0.0000  0.0000  18.708   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  17 19 o 73.022  3.1044 68.422  0.0000  0.0000  53.451   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  17 20 o 34.169  6.3131 17.612  0.0000  0.0000  12.170   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  17 21 o 44.979  5.7827 26.605  0.0000  0.0000  20.426   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  17 22 o 91.456  4.2790 87.382  0.0000  0.0000  84.138   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  17 23 o 80.253  6.6603 76.860  0.0000  0.0000  65.430   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  17 24 o 155.868 4.6999 151.921 0.0000  0.0000  245.063  14.651  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  17 25 o 107.720 2.9188 105.031 254.900 254.900 125.132  8.8767  108.906  8.8767  -0.19  -0.69  0.13  -0.07  7.531654       5.837617 
1 1 1 -2  17 26 o 138.617 2.7894 135.159 264.800 264.800 201.825  10.929  185.360  10.929  -0.09  -0.96  0.41  -0.08  5.938980       5.578803 
1 1 1 -2  17 27 o 84.082  4.5975 80.868  0.0000  0.0000  71.443   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  17 28 o 26.339  11.795 17.160  0.0000  0.0000  -3.8179  12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  17 29 f 58.394  14.112 50.129  0.0000  0.0000  39.563   16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  17 30 o 38.052  14.675 33.662  0.0000  0.0000  13.363   15.844  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  17 31 o 83.676  10.038 80.333  0.0000  0.0000  74.784   16.799  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  17 32 o 40.159  14.065 35.503  0.0000  0.0000  17.801   13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  17 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  17 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  18 1  o 258.678 3.0908 251.883 72.200  72.200  626.140  22.573  718.152  22.573  0.99   3.07   0.53  -0.38  -17.78506      6.181512 
1 1 1 -2  18 2  o 140.658 2.4128 137.117 245.900 245.900 189.799  9.5925  206.884  9.5925  -0.14  -0.32  0.04  -0.04  -6.073334      4.825689 
1 1 1 -2  18 3  o 65.472  2.6078 61.318  158.900 158.900 46.054   4.8201  39.993   4.8201  -0.59  0.23   -0.24 0.21   4.628639       5.215553 
1 1 1 -2  18 4  o 290.435 3.4958 282.998 265.900 265.900 774.944  28.634  922.745  28.634  -0.19  -2.66  0.24  -0.03  -25.44489      6.991590 
1 1 1 -2  18 5  o 220.792 2.8952 214.844 101.900 101.900 546.250  17.992  434.862  17.992  -1.50  7.14   1.43  0.63   25.22461       5.790377 
1 1 1 -2  18 6  o 109.855 2.4425 105.866 70.600  70.600  123.462  7.5881  118.451  7.5881  0.06   0.17   0.08  -0.07  2.280754       4.885042 
1 1 1 -2  18 7  o 254.331 3.2183 247.922 255.900 255.900 633.871  23.146  664.844  23.146  -0.14  -0.58  0.18  -0.09  -6.089111      6.436636 
1 1 1 -2  18 8  o 167.062 3.0312 162.926 98.400  98.400  270.739  14.317  289.494  14.317  -0.08  0.52   0.16  0.05   -5.613327      6.062464 
1 1 1 -2  18 9  o 110.576 2.8854 105.090 104.900 104.900 118.213  9.0199  127.185  9.0199  -0.25  0.92   0.89  0.51   -4.056999      5.770896 
1 1 1 -2  18 10 o 263.307 4.0223 256.604 257.400 257.400 735.953  29.923  660.644  29.923  -0.25  -1.11  0.15  -0.07  14.30054       8.044656 
1 1 1 -2  18 11 o 128.115 3.1778 123.588 100.900 100.900 155.676  11.502  174.241  11.502  -0.27  1.42   0.75  0.30   -7.245285      6.355637 
1 1 1 -2  18 12 o 141.462 3.2717 137.850 176.400 176.400 238.525  12.933  166.748  12.933  -1.38  0.09   -0.06 0.01   25.36974       6.543314 
1 1 1 -2  18 13 o 76.977  3.5732 71.819  71.800  71.800  60.514   7.7790  58.701   7.7790  0.02   0.05   0.03  -0.03  1.177956       7.146360 
1 1 1 -2  18 14 o 120.600 3.0050 111.732 148.200 148.200 160.782  10.213  132.100  10.213  -0.59  0.37   -0.03 0.06   11.89141       6.009964 
1 1 1 -2  18 15 o 36.955  8.5561 19.975  0.0000  0.0000  14.460   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  18 16 o 69.376  4.1107 62.260  61.400  61.400  49.394   8.0654  47.772   8.0654  0.01   0.02   0.00  -0.01  1.169441       8.221390 
1 1 1 -2  18 17 o 114.320 3.3588 110.805 77.400  77.400  142.456  10.833  121.076  10.833  0.19   0.84   0.17  -0.08  9.351158       6.717660 
1 1 1 -2  18 18 o 64.862  7.1371 60.336  0.0000  0.0000  42.761   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  18 19 o 139.326 5.2408 135.797 0.0000  0.0000  196.003  14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  18 20 o 57.277  8.4571 50.816  0.0000  0.0000  33.693   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  18 21 o 28.665  11.707 25.682  0.0000  0.0000  3.9611   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  18 22 o 69.688  9.4505 65.858  0.0000  0.0000  50.444   13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  18 23 o 229.037 6.3032 223.236 0.0000  0.0000  534.367  28.873  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  18 24 o 164.809 6.3706 160.634 0.0000  0.0000  277.086  20.999  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  18 25 o 49.036  11.923 44.751  0.0000  0.0000  26.821   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  18 26 o 73.938  7.3260 70.501  0.0000  0.0000  56.458   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  18 27 o 58.913  8.0198 55.740  0.0000  0.0000  36.127   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  18 28 o 79.892  7.2878 76.229  0.0000  0.0000  66.146   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  18 29 o 108.880 7.9993 106.080 0.0000  0.0000  123.844  17.419  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  18 30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  18 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  18 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  19 1  o 108.860 2.3918 102.201 0.1000  0.1000  110.290  7.3495  127.662  7.3495  1.17   0.00   -0.34 -0.00  -7.978859      4.783550 
1 1 1 -2  19 2  o 160.261 2.7690 156.198 268.400 268.400 255.706  12.551  259.810  12.551  -0.00  -0.10  0.11  -0.01  -1.280502      5.538086 
1 1 1 -2  19 3  o 85.657  2.5214 69.080  141.400 141.400 73.972   6.1087  73.209   6.1087  -0.04  0.03   -0.06 0.25   0.4457245      5.042857 
1 1 1 -2  19 4  o 113.888 2.6593 109.877 192.600 192.600 119.215  8.5426  141.550  8.5426  -1.15  -0.26  -0.23 -0.11  -9.805634      5.318698 
1 1 1 -2  19 5  o 101.681 2.6077 97.210  81.900  81.900  109.002  7.4927  98.598   7.4927  0.03   0.22   0.03  -0.01  5.115921       5.215483 
1 1 1 -2  19 6  o 89.524  3.4525 86.510  76.500  76.500  76.597   8.7335  84.758   8.7335  0.08   0.34   0.12  -0.06  -4.557922      6.904911 
1 1 1 -2  19 7  o 73.694  2.8420 67.755  325.400 325.400 57.412   5.9178  51.733   5.9178  0.29   -0.20  -0.05 0.14   3.853226       5.684056 
1 1 1 -2  19 8  o 156.196 3.3105 152.252 234.000 234.000 260.955  14.604  230.316  14.604  -0.89  -1.22  0.16  -0.48  9.807846       6.620905 
1 1 1 -2  19 9  o 52.123  4.0791 44.097  331.500 331.500 27.823   6.0132  27.012   6.0132  0.06   -0.03  -0.10 0.16   0.7782593      8.158231 
1 1 1 -2  19 10 o 66.230  3.5436 62.512  104.200 104.200 42.331   6.6336  46.054   6.6336  -0.03  0.12   0.04  0.02   -2.810280      7.087269 
1 1 1 -2  19 11 o 165.685 3.4154 161.476 66.300  66.300  291.499  15.988  261.671  15.988  0.14   0.31   0.02  -0.02  9.001312       6.830712 
1 1 1 -2  19 12 o 108.634 3.3120 105.617 228.000 228.000 112.438  10.165  125.371  10.165  -0.41  -0.46  0.02  -0.23  -5.952644      6.624051 
1 1 1 -2  19 13 o 79.799  3.5572 75.961  141.400 141.400 73.447   7.9699  55.599   7.9699  -1.17  0.93   -0.09 0.40   11.18362       7.114490 
1 1 1 -2  19 14 o 42.512  6.2866 38.634  0.0000  0.0000  18.326   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  19 15 o 53.201  5.6066 48.612  0.0000  0.0000  28.634   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  19 16 o 29.390  9.3752 20.713  0.0000  0.0000  8.8290   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  19 17 f 63.954  5.7459 60.049  0.0000  0.0000  41.472   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  19 18 o 90.676  3.4933 88.366  270.100 270.100 91.678   8.9244  74.927   8.9244  0.00   -0.40  0.04  0.00   9.236862       6.986580 
1 1 1 -2  19 19 o 98.880  3.5295 95.288  308.300 308.300 109.336  9.8312  89.005   9.8312  0.87   -1.10  0.09  0.37   10.28033       7.058967 
1 1 1 -2  19 20 o 77.195  4.4512 74.346  0.0000  0.0000  60.180   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  19 21 o 84.408  5.9932 81.889  0.0000  0.0000  72.541   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  19 22 o 129.916 4.8306 126.625 0.0000  0.0000  171.091  12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  19 23 o 76.147  9.4638 72.522  0.0000  0.0000  61.182   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  19 24 o 45.229  14.610 40.508  0.0000  0.0000  23.528   15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  19 25 o 64.211  12.563 60.117  0.0000  0.0000  46.770   15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  19 26 o 127.646 7.5337 124.414 0.0000  0.0000  169.421  19.233  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  19 27 o 75.400  11.456 72.498  0.0000  0.0000  62.757   17.276  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  19 28 o 71.605  10.564 68.601  0.0000  0.0000  55.789   15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  19 29 o 34.700  13.237 20.702  0.0000  0.0000  11.597   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  20 1  o 193.795 3.9174 188.901 54.400  54.400  340.320  21.380  420.831  21.380  1.14   1.59   0.07  -0.22  -20.77206      7.834826 
1 1 1 -2  20 2  o 57.547  2.7299 53.414  167.300 167.300 31.498   4.4383  35.125   4.4383  -0.09  0.02   -0.01 0.01   -3.151390      5.459770 
1 1 1 -2  20 3  o 132.371 3.2765 129.020 146.300 146.300 180.302  12.265  172.809  12.265  -0.04  0.03   -0.00 0.01   2.830170       6.552962 
1 1 1 -2  20 4  o 120.886 2.7043 117.826 0.0000  0.0000  146.513  6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  20 5  o 215.642 3.5845 210.213 81.600  81.600  480.725  21.858  458.008  21.858  0.09   0.59   0.28  -0.09  5.267212       7.168901 
1 1 1 -2  20 6  o 102.341 3.0250 99.793  298.500 298.500 114.347  8.7335  96.880   8.7335  0.33   -0.61  0.07  0.11   8.533760       6.050035 
1 1 1 -2  20 7  o 119.950 3.0804 116.588 50.900  50.900  161.069  10.404  129.571  10.404  0.40   0.49   0.01  -0.04  13.12962       6.160727 
1 1 1 -2  20 8  o 134.856 3.3925 131.453 277.100 277.100 203.305  12.885  164.648  12.885  0.07   -0.56  0.03  0.01   14.33250       6.785100 
1 1 1 -2  20 9  o 106.433 3.1791 103.233 280.100 280.100 123.939  9.5448  104.850  9.5448  0.16   -0.87  0.19  0.07   8.967934       6.358196 
1 1 1 -2  20 10 o 187.288 3.6657 182.526 109.700 109.700 412.957  19.233  300.757  19.233  -0.81  2.25   0.12  0.10   29.95374       7.331429 
1 1 1 -2  20 11 o 100.842 3.2461 97.596  72.600  72.600  102.034  9.2585  103.179  9.2585  0.01   0.03   0.05  -0.03  -0.5679092     6.492140 
1 1 1 -2  20 12 o 69.106  3.5005 65.184  292.200 292.200 44.383   6.8245  52.306   6.8245  0.33   -0.81  0.34  0.33   -5.731949      7.001096 
1 1 1 -2  20 13 o 133.416 3.3515 130.067 112.900 112.900 180.779  12.647  178.822  12.647  -0.01  0.03   0.03  0.04   0.7332916      6.702940 
1 1 1 -2  20 14 o 105.623 3.3873 100.506 205.500 205.500 115.397  10.118  110.243  10.118  -0.08  -0.04  -0.01 -0.02  2.439896       6.774618 
1 1 1 -2  20 15 o 157.062 4.3147 153.087 0.0000  0.0000  248.977  13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  20 16 o 105.927 4.6180 103.244 0.0000  0.0000  113.392  9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  20 17 o 51.081  6.8670 47.569  0.0000  0.0000  26.773   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  20 18 o 62.971  6.4798 58.771  0.0000  0.0000  40.661   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  20 19 o 68.054  5.9959 65.193  0.0000  0.0000  47.342   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  20 20 o 106.681 5.1893 103.979 0.0000  0.0000  115.826  11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  20 21 o 81.003  5.2730 77.953  0.0000  0.0000  66.861   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  20 22 o 42.056  10.469 32.606  0.0000  0.0000  19.710   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  20 23 o 137.065 5.8321 133.595 0.0000  0.0000  192.710  15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  20 24 o 63.204  8.4946 58.492  0.0000  0.0000  42.236   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  20 25 o 43.282  10.465 37.624  0.0000  0.0000  21.094   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  20 26 o 82.685  7.6765 79.279  0.0000  0.0000  71.825   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  21 1  o 50.834  3.7084 47.739  0.0000  0.0000  26.010   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  21 2  o 103.549 3.0879 100.641 0.0000  0.0000  107.713  6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  21 3  o 42.196  4.0151 37.068  0.0000  0.0000  17.944   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  21 4  o 93.470  3.2167 91.103  0.0000  0.0000  87.812   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  21 5  o 73.809  3.1036 70.528  0.0000  0.0000  54.740   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  21 6  o 26.921  9.6301 22.411  0.0000  0.0000  6.6336   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  21 7  o 77.936  5.2356 75.445  0.0000  0.0000  61.564   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  21 8  o 99.827  5.7368 97.298  0.0000  0.0000  101.271  11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  21 9  o 81.529  5.5902 79.412  0.0000  0.0000  67.530   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  21 10 o 18.602  7.6533 7.0470  0.0000  0.0000  1.2886   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  21 11 o 108.232 4.0346 105.491 0.0000  0.0000  118.260  8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  21 12 o 33.581  8.5121 29.953  0.0000  0.0000  12.217   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  21 13 o 63.322  4.9742 59.077  0.0000  0.0000  40.709   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  21 14 o 111.748 4.1426 107.986 0.0000  0.0000  126.230  9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  21 15 o 38.027  9.9777 23.952  0.0000  0.0000  15.988   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  21 16 o 61.311  5.8380 55.924  0.0000  0.0000  38.466   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  21 17 o 39.831  7.4648 36.510  0.0000  0.0000  16.942   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  21 18 o 130.730 4.9830 127.422 0.0000  0.0000  173.954  13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  21 19 o 71.523  6.1721 67.624  0.0000  0.0000  52.687   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  21 20 o 99.305  5.4546 96.791  0.0000  0.0000  100.936  10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  21 21 o 103.122 5.0213 100.315 0.0000  0.0000  108.477  10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  21 22 o 27.819  10.930 18.751  0.0000  0.0000  6.0610   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  22 1  o 146.637 5.2399 142.926 0.0000  0.0000  218.767  15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  22 2  o 136.398 4.2861 132.943 0.0000  0.0000  188.224  11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  22 3  f 46.341  6.4365 42.416  0.0000  0.0000  22.049   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  22 4  o 226.609 5.1071 220.872 0.0000  0.0000  522.292  23.146  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  22 5  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  22 6  o 156.348 8.8063 152.389 0.0000  0.0000  257.376  27.537  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  22 7  o 56.855  16.338 51.266  0.0000  0.0000  39.611   19.567  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  22 8  o 53.362  15.775 48.182  0.0000  0.0000  34.361   17.992  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  22 9  o 48.837  9.4750 44.121  0.0000  0.0000  26.010   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  22 10 o 25.887  9.7772 5.0140  0.0000  0.0000  5.5837   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  22 11 o 55.409  8.2254 47.069  0.0000  0.0000  32.166   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  22 12 o 55.039  8.1074 50.289  0.0000  0.0000  31.784   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  22 13 o 96.330  6.0194 92.809  0.0000  0.0000  95.448   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  22 14 f 64.797  8.3963 60.707  0.0000  0.0000  44.336   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  22 15 o 144.220 6.4197 140.567 0.0000  0.0000  214.758  18.517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  22 16 o 42.223  12.514 34.587  0.0000  0.0000  20.617   11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  22 17 o 76.236  9.7031 71.475  0.0000  0.0000  62.757   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  23 1  o 80.206  6.7832 77.395  0.0000  0.0000  66.671   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  23 2  o 75.394  5.3488 70.867  0.0000  0.0000  58.128   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  23 3  o 87.766  4.5132 80.232  0.0000  0.0000  78.267   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -2  23 4  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  23 5  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  23 6  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  23 7  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  23 8  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  23 9  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -2  23 10 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  0  1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  0  2  o 51.582  1.9023 39.851  0.0000  0.0000  26.725   1.9567  26.725   1.9567  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  3  o 533.984 13.874 533.984 0.0000  0.0000  2888.17  147.945 2888.17  147.945 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  4  o 399.095 9.9989 356.815 0.0000  0.0000  1601.09  79.699  1601.09  79.699  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  5  o 84.934  2.5900 33.323  0.0000  0.0000  72.350   4.3906  72.350   4.3906  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  6  o 359.469 6.3837 98.239  0.0000  0.0000  1294.18  45.863  1294.18  45.863  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  7  o 443.460 7.8131 443.072 0.0000  0.0000  1969.76  69.248  1969.76  69.248  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  8  o 465.749 8.1928 465.421 0.0000  0.0000  2172.69  76.263  2172.69  76.263  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  9  o 68.306  1.9248 13.793  0.0000  0.0000  46.770   2.6248  46.770   2.6248  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  10 o 148.745 2.9222 36.577  0.0000  0.0000  221.535  8.6858  221.535  8.6858  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  11 o 37.336  1.7336 1.1958  0.0000  0.0000  14.031   1.2886  14.031   1.2886  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  12 o 25.683  2.4572 1.0202  0.0000  0.0000  6.7768   1.2408  6.7768   1.2408  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  13 f 535.865 9.4915 535.865 0.0000  0.0000  2881.34  101.652 2881.34  101.652 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  14 o 134.143 2.9739 11.693  0.0000  0.0000  180.254  7.9699  180.254  7.9699  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  15 o 555.548 9.8387 555.548 0.0000  0.0000  3095.53  109.240 3095.53  109.240 0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  16 o 35.895  2.8265 2.5535  0.0000  0.0000  13.124   2.0044  13.124   2.0044  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  17 o 173.205 3.7236 173.194 0.0000  0.0000  300.471  12.885  300.471  12.885  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  18 o 114.953 3.2857 0.2119  0.0000  0.0000  132.482  7.5404  132.482  7.5404  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  19 o 250.723 4.7625 250.411 0.0000  0.0000  629.481  23.862  629.481  23.862  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  20 o 171.031 3.8831 124.432 0.0000  0.0000  293.026  13.267  293.026  13.267  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  21 f 61.079  3.3816 15.654  0.0000  0.0000  37.654   4.1043  37.654   4.1043  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  22 o 352.565 6.7601 352.565 0.0000  0.0000  1245.17  47.629  1245.17  47.629  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  23 o 182.730 3.9347 182.730 0.0000  0.0000  334.450  14.365  334.450  14.365  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  24 o 189.376 4.5925 175.555 0.0000  0.0000  359.410  17.372  359.410  17.372  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  25 o 275.001 5.4192 275.001 0.0000  0.0000  757.620  29.780  757.620  29.780  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  26 o 106.107 3.7886 103.474 0.0000  0.0000  113.058  8.0176  113.058  8.0176  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  27 o 398.026 7.0852 398.026 0.0000  0.0000  1587.97  56.362  1587.97  56.362  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  28 o 81.981  5.4036 74.215  0.0000  0.0000  68.150   8.7812  68.150   8.7812  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  29 o 142.797 4.6732 139.710 0.0000  0.0000  204.736  13.315  204.736  13.315  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  30 o 192.241 4.2995 192.240 0.0000  0.0000  370.434  16.513  370.434  16.513  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  31 o 126.984 5.6806 126.983 0.0000  0.0000  162.501  14.365  162.501  14.365  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  32 o 125.162 4.7622 125.161 0.0000  0.0000  157.537  11.883  157.537  11.883  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  33 o 146.388 4.9679 146.387 0.0000  0.0000  215.379  14.508  215.379  14.508  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  34 o 61.806  6.6203 58.033  0.0000  0.0000  39.611   8.0176  39.611   8.0176  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  35 o 139.280 6.0726 139.280 0.0000  0.0000  195.621  16.847  195.621  16.847  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  36 o 209.056 5.4986 209.056 0.0000  0.0000  438.918  22.955  438.918  22.955  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  37 o 41.585  14.960 31.798  0.0000  0.0000  23.146   11.358  23.146   11.358  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  38 o 303.486 6.4854 303.486 0.0000  0.0000  925.370  39.325  925.370  39.325  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  39 o 84.544  11.416 84.439  0.0000  0.0000  76.120   18.756  76.120   18.756  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  40 o 257.064 7.1132 257.064 0.0000  0.0000  665.894  36.509  665.894  36.509  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  41 o 20.687  13.825 17.779  0.0000  0.0000  -3.3407  15.129  -3.3407  15.129  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  42 o 23.545  16.168 7.7118  0.0000  0.0000  -11.4060 23.337  -11.4060 23.337  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  43 o 23.444  15.972 19.893  0.0000  0.0000  -8.3040  21.905  -8.3040  21.905  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  44 o 47.059  20.496 24.339  0.0000  0.0000  33.836   19.853  33.836   19.853  0.00   0.00   0.00  0.00   -0.000000      0.000000 
1 1 1 -1  0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  0  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  0  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  1  1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  1  2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  1  3  o 431.357 5.4267 422.685 345.100 345.100 1821.72  66.193  1917.51  66.193  2.77   -0.74  -3.29 1.88   -11.10242      10.85350 
1 1 1 -1  1  4  o 245.346 2.0093 193.515 111.200 111.200 579.370  13.935  625.472  13.935  -0.25  0.66   0.13  0.12   -9.395187      4.018512 
1 1 1 -1  1  5  o 347.946 3.0793 276.759 2.0000  2.0000  1206.56  30.305  1216.44  30.305  0.17   0.01   -0.53 -0.04  -1.419556      6.158668 
1 1 1 -1  1  6  o 120.539 1.3266 102.561 309.300 309.300 179.681  4.4383  114.586  4.4383  3.74   -4.56  0.27  1.34   27.00181       2.653177 
1 1 1 -1  1  7  o 386.176 3.4509 363.960 329.000 329.000 1688.62  37.463  1307.69  37.463  8.63   -5.19  -0.76 1.44   49.32126       6.901846 
1 1 1 -1  1  8  f 463.339 4.0607 436.649 285.800 285.800 2259.26  53.165  2040.01  53.165  1.01   -3.56  0.61  0.37   23.65918       8.121454 
1 1 1 -1  1  9  o 250.435 2.3014 226.354 322.300 322.300 699.015  16.226  559.517  16.226  7.64   -5.90  -0.55 2.09   27.85100       4.602795 
1 1 1 -1  1  10 o 374.561 3.3073 333.616 153.300 153.300 1441.31  35.029  1367.01  35.029  -1.12  0.56   -0.22 0.30   9.919128       6.614695 
1 1 1 -1  1  11 o 295.468 2.6270 285.861 289.800 289.800 864.188  21.953  882.895  21.953  0.07   -0.19  0.06  0.05   -3.165771      5.253978 
1 1 1 -1  1  12 o 378.296 3.4001 366.370 282.400 282.400 1262.06  36.175  1614.08  36.175  3.30   -15.05 2.42  1.11   -46.52609      6.800251 
1 1 1 -1  1  13 o 336.368 3.0549 328.817 266.000 266.000 1127.34  29.064  1137.93  29.064  -0.02  -0.31  0.86  -0.12  -1.574829      6.109826 
1 1 1 -1  1  14 o 315.157 2.8621 305.011 107.200 107.200 1048.45  25.485  941.262  25.485  -1.93  6.24   2.42  1.66   17.00552       5.724148 
1 1 1 -1  1  15 o 89.759  1.0992 74.848  193.800 193.800 69.152   2.7680  92.871   2.7680  -2.10  -0.52  -0.31 -0.16  -13.21248      2.198379 
1 1 1 -1  1  16 o 334.107 3.2930 324.641 187.500 187.500 1133.83  31.116  1100.37  31.116  -1.26  -0.17  -1.40 -0.38  5.006561       6.585992 
1 1 1 -1  1  17 o 349.859 3.5738 341.629 286.300 286.300 1235.58  35.364  1214.15  35.364  0.21   -0.73  1.28  0.82   3.062408       7.147591 
1 1 1 -1  1  18 o 430.615 3.8730 418.860 72.700  72.700  1708.71  47.056  2008.61  47.056  2.94   9.41   1.76  -1.22  -34.82211      7.745973 
1 1 1 -1  1  19 f 53.216  1.6488 23.237  103.400 103.400 28.062   2.4817  28.587   2.4817  -0.05  0.21   2.34  1.19   -0.4932365     3.297582 
1 1 1 -1  1  20 o 310.087 3.5387 298.829 139.700 139.700 852.877  30.877  1078.09  30.877  -8.85  7.52   -0.43 2.64   -36.31406      7.077477 
1 1 1 -1  1  21 o 209.795 2.3565 200.206 338.100 338.100 438.775  13.983  441.782  13.983  0.04   -0.02  -0.04 0.04   -0.7165527     4.712985 
1 1 1 -1  1  22 o 765.558 6.6467 746.197 188.700 188.700 5728.80  143.888 6023.30  143.888 -2.18  -0.33  -0.72 -0.23  -19.23468      13.29336 
1 1 1 -1  1  23 o 407.277 3.8139 397.296 131.500 131.500 1774.57  43.858  1549.89  43.858  -5.33  6.01   0.29  2.37   27.58377       7.627729 
1 1 1 -1  1  24 o 147.121 2.2850 139.661 285.700 285.700 189.560  9.4494  245.302  9.4494  1.26   -4.48  0.97  0.59   -18.94415      4.569985 
1 1 1 -1  1  25 o 313.856 3.1075 307.229 126.600 126.600 1054.89  27.537  919.214  27.537  -3.89  5.23   0.61  2.03   21.61493       6.214990 
1 1 1 -1  1  26 o 258.003 2.4340 250.597 324.900 324.900 642.175  17.753  690.377  17.753  2.50   -1.75  -0.49 1.35   -9.341248      4.868044 
1 1 1 -1  1  27 o 379.671 3.6354 370.154 9.5000  9.5000  1459.59  39.038  1427.81  39.038  0.53   0.09   -0.33 -0.11  4.185730       7.270893 
1 1 1 -1  1  28 o 278.884 2.7168 271.654 291.700 291.700 790.311  21.428  766.974  21.428  0.18   -0.45  0.15  0.14   4.184021       5.433532 
1 1 1 -1  1  29 o 244.354 2.6661 238.251 137.600 137.600 546.727  18.374  651.052  18.374  -6.72  6.13   -0.24 2.64   -21.34711      5.332220 
1 1 1 -1  1  30 o 128.765 1.9163 124.296 115.100 115.100 155.055  6.9677  177.152  6.9677  -1.27  2.71   0.87  1.05   -8.580040      3.832653 
1 1 1 -1  1  31 o 103.095 2.3175 97.356  90.400  90.400  95.400   6.7291  118.022  6.7291  -0.02  3.74   1.49  0.02   -10.97108      4.635004 
1 1 1 -1  1  32 o 47.393  5.0298 37.835  229.400 229.400 30.209   6.3473  16.656   6.3473  -0.59  -0.69  0.02  -0.12  14.92892       10.05967 
1 1 1 -1  1  33 o 153.416 2.3006 148.661 19.700  19.700  224.542  9.9743  247.115  9.9743  1.00   0.36   -0.22 -0.18  -7.356964      4.601218 
1 1 1 -1  1  34 o 104.522 2.7731 98.025  317.800 317.800 97.739   8.1608  121.887  8.1608  1.51   -1.37  -0.05 0.50   -11.55184      5.546287 
1 1 1 -1  1  35 o 62.358  4.4188 57.558  75.200  75.200  41.902   7.7790  36.413   7.7790  0.11   0.43   0.24  -0.14  4.400616       8.837508 
1 1 1 -1  1  36 o 119.103 3.0495 114.400 278.300 278.300 125.085  10.213  160.496  10.213  0.35   -2.43  0.46  0.14   -14.86583      6.098918 
1 1 1 -1  1  37 o 277.558 3.4176 270.385 247.100 247.100 750.270  26.821  796.419  26.821  -0.45  -1.07  0.27  -0.28  -8.313477      6.835204 
1 1 1 -1  1  38 o 42.897  10.970 35.979  0.0000  0.0000  19.471   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  1  39 o 118.550 3.5420 115.052 345.300 345.300 127.996  11.836  155.008  11.836  0.60   -0.16  -0.06 0.03   -11.39259      7.083983 
1 1 1 -1  1  40 o 178.342 3.4250 173.804 139.900 139.900 292.740  17.228  347.765  17.228  -1.05  0.88   -0.03 0.17   -15.42706      6.850073 
1 1 1 -1  1  41 o 119.048 3.9042 113.341 36.400  36.400  133.532  13.124  152.478  13.124  0.41   0.31   -0.03 -0.10  -7.957489      7.808383 
1 1 1 -1  1  42 o 163.347 5.8141 159.210 0.0000  0.0000  269.546  18.994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  1  43 o 86.960  8.0126 84.759  0.0000  0.0000  77.408   13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  1  44 o 32.715  14.354 21.007  0.0000  0.0000  -1.2886  17.992  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  1  45 o 169.191 7.7006 164.906 0.0000  0.0000  294.744  26.057  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  1  46 o 147.580 10.057 143.845 0.0000  0.0000  230.841  29.684  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  1  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  1  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  2  1  o 179.045 3.4576 170.759 205.300 205.300 347.431  17.467  295.603  17.467  -3.62  -1.71  -1.91 -2.32  14.47359       6.915231 
1 1 1 -1  2  2  o 302.294 3.3108 280.421 122.000 122.000 939.162  28.300  890.722  28.300  -0.36  0.57   0.12  0.25   8.012024       6.621580 
1 1 1 -1  2  3  o 148.769 1.6921 118.866 232.900 232.900 234.421  7.1109  208.697  7.1109  -1.23  -1.63  0.45  -1.60  8.645370       3.384122 
1 1 1 -1  2  4  o 403.520 3.7824 382.476 326.000 326.000 1697.45  43.143  1563.39  43.143  3.08   -2.07  -0.78 1.92   16.61096       7.564886 
1 1 1 -1  2  5  o 761.597 13.484 742.446 148.400 148.400 5720.88  290.401 5987.37  290.401 -0.26  0.16   -0.03 0.06   -17.49554      26.96771 
1 1 1 -1  2  6  o 388.175 3.3274 369.754 165.500 165.500 1324.87  36.318  1701.94  36.318  -12.22 3.16   -2.27 1.26   -48.56927      6.654732 
1 1 1 -1  2  7  o 649.082 8.0206 631.540 239.500 239.500 3998.08  147.086 4455.81  147.086 -1.28  -2.18  0.19  -0.35  -35.25916      16.04118 
1 1 1 -1  2  8  o 376.729 3.3565 350.508 69.300  69.300  1522.30  35.698  1321.15  35.698  2.58   6.81   1.34  -1.18  26.69785       6.712945 
1 1 1 -1  2  9  o 72.319  0.9125 32.649  293.600 293.600 47.867   1.8612  56.935   1.8612  0.88   -2.02  1.11  1.20   -6.269157      1.824984 
1 1 1 -1  2  10 o 62.642  0.8750 36.204  316.400 316.400 31.784   1.5272  47.485   1.5272  4.45   -4.24  -0.14 2.97   -12.53254      1.750001 
1 1 1 -1  2  11 o 399.517 3.6046 389.067 200.700 200.700 1661.66  40.709  1535.67  40.709  -2.05  -0.78  -0.37 -0.33  15.76797       7.209247 
1 1 1 -1  2  12 o 257.749 2.3665 247.692 36.000  36.000  625.185  17.228  705.505  17.228  4.70   3.42   -0.78 -2.42  -15.58095      4.732900 
1 1 1 -1  2  13 o 247.370 2.2658 237.920 65.900  65.900  588.963  15.844  636.067  15.844  0.33   0.74   0.09  -0.10  -9.520920      4.531633 
1 1 1 -1  2  14 f 462.872 4.5214 450.982 255.500 255.500 2205.81  59.178  2088.36  59.178  -0.66  -2.55  1.21  -0.67  12.68701       9.042865 
1 1 1 -1  2  15 f 195.376 1.8829 187.030 26.500  26.500  388.188  10.404  375.493  10.404  0.60   0.30   -0.39 -0.52  3.248749       3.765762 
1 1 1 -1  2  16 o 227.449 2.1523 219.942 134.100 134.100 466.121  13.792  571.496  13.792  -3.59  3.70   0.03  0.81   -23.16454      4.304546 
1 1 1 -1  2  17 o 324.117 2.8763 311.789 339.500 339.500 1103.91  26.344  999.294  26.344  3.14   -1.17  -0.65 0.56   16.13791       5.752599 
1 1 1 -1  2  18 o 458.350 4.0731 446.524 24.000  24.000  2172.73  52.783  2033.52  52.783  1.76   0.78   -0.30 -0.34  15.18613       8.146283 
1 1 1 -1  2  19 o 333.878 3.9557 323.590 283.500 283.500 1203.36  37.273  1031.27  37.273  0.91   -3.77  0.55  0.28   25.77182       7.911446 
1 1 1 -1  2  20 o 169.443 1.7183 159.979 93.800  93.800  314.502  8.2085  261.051  8.2085  -0.31  4.68   1.45  0.20   15.77260       3.436689 
1 1 1 -1  2  21 o 263.696 2.5467 255.809 338.900 338.900 694.290  18.994  696.915  18.994  0.08   -0.03  -0.45 0.41   -0.4977112     5.093347 
1 1 1 -1  2  22 o 294.509 2.7954 284.983 124.200 124.200 959.111  23.194  780.957  23.194  -4.95  7.29   0.67  1.69   30.24585       5.590851 
1 1 1 -1  2  23 o 217.541 2.3038 206.641 118.100 118.100 539.521  14.079  411.620  14.079  -4.67  8.73   1.19  1.79   29.39696       4.607662 
1 1 1 -1  2  24 o 394.043 3.6360 384.161 23.600  23.600  1522.06  40.518  1587.06  40.518  0.50   0.22   -0.08 -0.08  -8.247864      7.272061 
1 1 1 -1  2  25 o 304.087 2.8417 296.250 29.700  29.700  949.995  24.435  901.031  24.435  0.64   0.36   -0.09 -0.15  8.051147       5.683403 
1 1 1 -1  2  26 o 220.199 2.3655 215.126 109.700 109.700 448.129  14.699  523.676  14.699  -2.69  7.51   2.19  1.80   -17.15428      4.730926 
1 1 1 -1  2  27 o 289.198 2.8334 280.716 312.300 312.300 887.477  23.146  788.306  23.146  4.32   -4.75  0.21  2.17   17.14575       5.666842 
1 1 1 -1  2  28 o 593.455 5.3827 578.537 121.100 121.100 3477.56  90.342  3597.16  90.342  -0.45  0.74   0.13  0.24   -10.07629      10.76545 
1 1 1 -1  2  29 o 143.835 1.9017 134.967 286.100 286.100 215.856  7.7313  198.341  7.7313  0.34   -1.19  0.39  0.25   6.088470       3.803338 
1 1 1 -1  2  30 o 75.763  2.6349 69.741  121.500 121.500 62.375   5.6314  52.783   5.6314  -0.65  1.06   0.25  0.50   6.330666       5.269721 
1 1 1 -1  2  31 o 253.944 2.8641 247.002 325.700 325.700 634.492  20.569  657.685  20.569  0.81   -0.55  -0.26 0.67   -4.566727      5.728152 
1 1 1 -1  2  32 o 65.798  3.2825 53.019  313.800 313.800 42.952   6.1087  43.858   6.1087  0.06   -0.07  0.01  0.35   -0.6890411     6.565063 
1 1 1 -1  2  33 o 68.889  3.8734 50.555  314.700 314.700 45.338   7.5404  50.015   7.5404  0.30   -0.30  0.00  0.36   -3.394577      7.746890 
1 1 1 -1  2  34 o 266.644 2.8449 259.894 160.200 160.200 671.812  21.428  754.661  21.428  -0.73  0.26   -0.03 0.03   -15.53552      5.689709 
1 1 1 -1  2  35 o 93.956  2.8463 87.294  239.600 239.600 80.606   7.5404  96.737   7.5404  -0.19  -0.32  0.01  -0.03  -8.584167      5.692632 
1 1 1 -1  2  36 o 200.113 2.8674 194.740 22.400  22.400  411.047  16.226  391.910  16.226  0.64   0.26   -0.24 -0.24  4.781616       5.734805 
1 1 1 -1  2  37 o 128.561 3.6227 125.283 160.000 160.000 163.359  13.172  168.609  13.172  -0.10  0.04   -0.04 0.04   -2.041710      7.245438 
1 1 1 -1  2  38 o 115.217 3.4565 110.865 233.500 233.500 131.098  11.263  135.489  11.263  -0.10  -0.14  0.05  -0.17  -1.905365      6.912917 
1 1 1 -1  2  39 o 119.375 3.4711 115.288 281.000 281.000 154.674  11.692  132.053  11.692  0.13   -0.66  0.10  0.04   9.474884       6.942285 
1 1 1 -1  2  40 o 124.866 7.0516 121.705 0.0000  0.0000  157.633  17.610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  2  41 o 87.590  7.3828 82.688  0.0000  0.0000  77.838   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  2  42 o 58.485  10.767 54.937  0.0000  0.0000  36.461   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  2  43 o 132.683 9.3878 129.305 0.0000  0.0000  181.924  24.912  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  2  44 f 98.081  8.7584 95.453  0.0000  0.0000  99.409   17.181  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  2  45 o 131.012 7.3583 127.696 0.0000  0.0000  176.245  19.281  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  2  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  2  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  3  1  o 217.485 2.2736 72.249  68.200  68.200  483.875  13.983  462.494  13.983  0.16   0.40   0.18  -0.17  4.915359       4.547196 
1 1 1 -1  3  2  o 248.832 2.8977 213.365 160.400 160.400 591.635  20.378  647.854  20.378  -1.37  0.49   -0.46 0.37   -11.29657      5.795353 
1 1 1 -1  3  3  o 286.176 2.7870 208.073 82.500  82.500  870.964  22.526  769.121  22.526  0.45   3.44   1.29  -0.35  17.79382       5.573927 
1 1 1 -1  3  4  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  3  5  o 493.675 6.6272 431.753 241.100 241.100 2314.76  92.442  2571.42  92.442  -2.00  -3.61  0.76  -1.21  -25.99484      13.25448 
1 1 1 -1  3  6  o 604.180 6.8618 576.068 210.400 210.400 3637.91  117.258 3677.04  117.258 -0.10  -0.06  -0.04 -0.07  -3.238586      13.72355 
1 1 1 -1  3  7  f 666.630 10.305 641.925 47.900  47.900  4550.40  194.285 4383.79  194.285 0.22   0.24   0.01  -0.08  12.49603       20.61085 
1 1 1 -1  3  8  f 175.609 1.5889 145.452 16.400  16.400  285.056  7.8745  332.732  7.8745  6.35   1.87   -3.04 -1.96  -13.57460      3.177849 
1 1 1 -1  3  9  o 402.516 3.4186 393.317 224.900 224.900 1689.48  38.895  1555.33  38.895  -3.96  -3.95  -0.01 -2.75  16.66422       6.837160 
1 1 1 -1  3  10 o 449.480 3.9237 440.567 24.100  24.100  1974.01  49.872  2072.99  49.872  2.53   1.13   -1.19 -1.33  -11.01053      7.847413 
1 1 1 -1  3  11 o 271.561 2.5565 258.418 50.000  50.000  631.628  19.471  852.543  19.471  12.69  15.10  0.78  -4.46  -40.67505      5.112969 
1 1 1 -1  3  12 o 108.235 1.2674 96.844  208.700 208.700 94.160   3.8179  142.695  3.8179  -7.00  -3.84  -0.97 -1.52  -22.42120      2.534804 
1 1 1 -1  3  13 f 124.598 1.3415 111.153 314.700 314.700 161.785  4.7247  148.899  4.7247  0.82   -0.83  0.01  0.68   5.170822       2.683036 
1 1 1 -1  3  14 o 449.572 4.0542 435.075 39.500  39.500  2282.26  51.256  1780.54  51.256  16.15  13.31  -0.76 -3.89  55.80008       8.108449 
1 1 1 -1  3  15 o 228.139 2.1227 223.232 7.9000  7.9000  523.867  13.697  517.377  13.697  0.44   0.06   -1.49 -0.42  1.422470       4.245331 
1 1 1 -1  3  16 o 495.274 4.7867 482.682 281.300 281.300 2433.50  67.052  2478.36  67.052  0.11   -0.53  0.46  0.19   -4.528839      9.573422 
1 1 1 -1  3  17 o 73.751  1.3730 49.463  60.200  60.200  55.742   2.8634  53.069   2.8634  0.01   0.01   0.00  -0.00  1.811874       2.746019 
1 1 1 -1  3  18 o 463.668 4.1676 451.403 5.0000  5.0000  2037.77  54.596  2268.90  54.596  5.28   0.46   -1.29 -0.23  -24.92386      8.335125 
1 1 1 -1  3  19 o 116.946 1.3739 94.863  159.100 159.100 147.849  4.5338  126.135  4.5338  -1.71  0.65   -0.45 0.40   9.284004       2.747826 
1 1 1 -1  3  20 o 237.723 2.2997 230.042 259.900 259.900 568.012  15.463  562.571  15.463  -0.02  -0.13  0.23  -0.09  1.144302       4.599391 
1 1 1 -1  3  21 o 268.221 2.6917 258.359 297.200 297.200 667.135  20.378  774.276  20.378  1.47   -2.86  0.31  0.44   -19.97244      5.383458 
1 1 1 -1  3  22 o 463.435 4.2013 451.310 327.500 327.500 2295.53  54.978  2009.47  54.978  4.23   -2.69  -0.35 0.75   30.86279       8.402504 
1 1 1 -1  3  23 o 212.871 2.2696 197.877 277.800 277.800 428.514  13.649  478.816  13.649  0.18   -1.29  0.22  0.06   -11.81493      4.539137 
1 1 1 -1  3  24 o 308.605 2.9750 293.965 287.300 287.300 976.435  25.962  930.047  25.962  0.35   -1.11  0.44  0.31   7.515778       5.949981 
1 1 1 -1  3  25 o 36.726  4.5917 18.505  356.500 356.500 16.035   4.6292  11.645   4.6292  0.18   -0.01  -0.03 0.00   6.572910       9.183461 
1 1 1 -1  3  26 o 198.339 2.5110 192.273 210.900 210.900 408.614  14.079  378.977  14.079  -1.33  -0.80  -0.28 -0.52  7.471222       5.021900 
1 1 1 -1  3  27 o 159.483 1.8739 152.594 168.900 168.900 243.727  8.4472  265.441  8.4472  -1.27  0.25   -0.37 0.15   -6.807800      3.747823 
1 1 1 -1  3  28 o 224.063 2.3947 217.900 316.500 316.500 498.717  15.176  506.257  15.176  0.22   -0.21  -0.02 0.43   -1.682648      4.789491 
1 1 1 -1  3  29 o 101.329 2.0828 76.500  106.100 106.100 98.502   5.9655  107.093  5.9655  -0.05  0.16   0.02  0.01   -4.238831      4.165653 
1 1 1 -1  3  30 o 30.892  5.2570 22.922  96.000  96.000  15.129   4.9633  4.3429   4.9633  -0.11  1.08   0.16  0.03   15.83519       10.51391 
1 1 1 -1  3  31 o 221.121 2.8392 215.372 28.400  28.400  478.386  17.753  501.389  17.753  0.75   0.41   -0.23 -0.35  -5.201431      5.678386 
1 1 1 -1  3  32 o 57.313  4.2696 47.443  65.100  65.100  33.741   6.9200  32.261   6.9200  0.03   0.07   0.06  -0.07  1.290661       8.539189 
1 1 1 -1  3  33 o 184.772 2.1832 178.812 87.000  87.000  331.921  11.406  351.917  11.406  0.02   0.32   0.04  -0.00  -5.411087      4.366409 
1 1 1 -1  3  34 o 136.478 2.2735 130.216 31.200  31.200  208.363  8.7335  165.937  8.7335  1.83   1.11   -0.12 -0.23  15.54341       4.546991 
1 1 1 -1  3  35 o 207.973 2.9958 202.738 9.8000  9.8000  490.651  17.515  380.170  17.515  4.70   0.82   -0.53 -0.19  26.56142       5.991558 
1 1 1 -1  3  36 o 156.189 2.7989 152.227 180.900 180.900 237.380  12.361  251.745  12.361  -0.16  -0.00  -0.02 -0.00  -4.598587      5.597755 
1 1 1 -1  3  37 f 92.828  3.5341 89.256  16.700  16.700  93.253   9.2585  80.033   9.2585  0.29   0.09   -0.03 -0.02  7.120468       7.068116 
1 1 1 -1  3  38 o 211.756 3.0095 206.295 48.700  48.700  402.075  17.944  500.339  17.944  2.05   2.33   0.04  -0.34  -23.20212      6.019083 
1 1 1 -1  3  39 o 90.570  4.7208 86.369  13.900  13.900  67.911   11.931  99.027   11.931  1.64   0.40   -0.28 -0.15  -17.17783      9.441548 
1 1 1 -1  3  40 o 40.133  13.203 35.423  0.0000  0.0000  16.226   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  3  41 o 45.279  14.102 40.427  0.0000  0.0000  21.714   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  3  42 o 68.327  9.1849 60.144  0.0000  0.0000  48.010   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  3  43 o 126.234 7.0319 122.675 0.0000  0.0000  162.501  17.753  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  3  44 o 103.413 8.2376 99.939  0.0000  0.0000  110.195  17.038  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  3  45 o 79.518  12.994 72.523  0.0000  0.0000  68.532   20.665  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  3  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  3  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  4  1  o 327.856 4.8977 298.043 273.000 273.000 956.486  45.195  1202.41  45.195  0.39   -7.33  1.40  0.15   -37.50464      9.795400 
1 1 1 -1  4  2  o 320.846 4.0821 293.668 231.000 231.000 924.415  36.891  1141.56  36.891  -6.92  -8.55  0.65  -3.03  -33.83942      8.164286 
1 1 1 -1  4  3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  4  4  o 422.021 4.1484 403.252 119.000 119.000 1575.18  49.251  2002.55  49.251  -7.77  14.02  1.59  2.54   -50.63361      8.296860 
1 1 1 -1  4  5  o 277.405 2.3076 242.607 210.200 210.200 810.641  18.087  729.940  18.087  -2.30  -1.34  -0.30 -0.52  14.54572       4.615245 
1 1 1 -1  4  6  f 739.655 13.092 714.374 0.0000  0.0000  5502.16  193.664 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  4  7  o 199.924 1.7868 191.737 13.400  13.400  362.894  10.070  438.489  10.070  6.04   1.43   -1.53 -0.77  -18.90590      3.573525 
1 1 1 -1  4  8  o 117.713 1.1504 104.855 17.800  17.800  126.039  3.8179  151.715  3.8179  4.48   1.44   -2.11 -1.50  -10.90600      2.300843 
1 1 1 -1  4  9  o 290.569 2.5219 280.243 164.600 164.600 881.082  20.712  809.353  20.712  -0.84  0.23   -0.08 0.05   12.34290       5.043789 
1 1 1 -1  4  10 o 144.322 1.4505 139.393 111.000 111.000 216.190  5.9178  200.632  5.9178  -0.76  1.97   1.68  1.52   5.390045       2.900936 
1 1 1 -1  4  11 o 62.795  1.0733 48.253  9.4000  9.4000  50.015   1.8612  30.114   1.8612  6.83   1.12   -2.24 -0.76  15.84606       2.146664 
1 1 1 -1  4  12 o 471.816 4.1982 459.450 62.400  62.400  2332.94  55.980  2128.88  55.980  1.45   2.78   0.35  -0.51  21.62582       8.396351 
1 1 1 -1  4  13 o 107.661 1.2068 103.641 28.700  28.700  116.685  3.6748  115.158  3.6748  0.30   0.16   -1.59 -2.50  0.7092514      2.413587 
1 1 1 -1  4  14 o 134.064 1.4222 111.868 263.200 263.200 179.538  5.3928  179.967  5.3928  -0.00  -0.00  0.00  -0.00  -0.1601868     2.844396 
1 1 1 -1  4  15 o 495.235 4.9507 482.758 277.100 277.100 2428.68  69.343  2482.84  69.343  0.05   -0.41  0.20  0.05   -5.468781      9.901404 
1 1 1 -1  4  16 o 285.259 2.6838 273.250 222.700 222.700 868.340  21.619  761.438  21.619  -1.81  -1.67  -0.03 -0.32  18.73770       5.367647 
1 1 1 -1  4  17 o 543.108 4.8157 529.113 51.700  51.700  2922.81  73.972  2983.61  73.972  0.42   0.53   0.12  -0.49  -5.597473      9.631304 
1 1 1 -1  4  18 o 338.864 3.5218 330.208 307.400 307.400 1187.28  33.741  1111.45  33.741  0.44   -0.57  0.03  0.10   11.18939       7.043598 
1 1 1 -1  4  19 o 143.759 1.6447 134.254 81.600  81.600  177.438  6.6336  238.191  6.6336  1.21   8.17   2.38  -0.72  -21.13002      3.289446 
1 1 1 -1  4  20 o 120.587 1.8470 109.854 212.800 212.800 145.415  6.2996  145.463  6.2996  -0.00  -0.00  -0.24 -0.52  -0.1979065E-01 3.693995 
1 1 1 -1  4  21 o 78.300  1.8351 64.963  25.300  25.300  57.078   4.0565  65.716   4.0565  0.37   0.18   -0.06 -0.07  -5.516022      3.670198 
1 1 1 -1  4  22 o 423.796 3.8145 412.793 91.600  91.600  1823.20  45.720  1772.76  45.720  -0.02  0.66   0.35  0.02   5.951508       7.628926 
1 1 1 -1  4  23 o 241.463 2.7626 233.369 112.800 112.800 612.061  18.851  555.461  18.851  -1.03  2.44   0.76  0.78   11.72038       5.525266 
1 1 1 -1  4  24 o 303.655 2.9509 295.885 200.400 200.400 937.826  25.341  907.855  25.341  -0.39  -0.15  -0.12 -0.11  4.934967       5.901738 
1 1 1 -1  4  25 o 164.870 1.9036 153.197 242.700 242.700 269.737  8.8767  274.127  8.8767  -0.06  -0.12  0.07  -0.10  -1.331528      3.807192 
1 1 1 -1  4  26 o 351.786 3.7096 342.495 265.000 265.000 1286.50  36.891  1193.53  36.891  -0.20  -2.30  0.64  -0.11  13.21350       7.419139 
1 1 1 -1  4  27 o 269.338 2.7697 262.049 132.300 132.300 667.851  21.046  787.113  21.046  -4.13  4.54   0.11  1.16   -22.13992      5.539411 
1 1 1 -1  4  28 o 264.077 2.7222 257.411 147.100 147.100 685.795  20.330  710.707  20.330  -0.17  0.11   -0.01 0.02   -4.716797      5.444451 
1 1 1 -1  4  29 o 126.795 2.3953 119.475 151.700 151.700 160.687  8.5903  161.212  8.5903  -0.03  0.01   -0.17 0.26   -0.2070160     4.790654 
1 1 1 -1  4  30 o 164.799 2.3445 160.156 88.300  88.300  301.855  10.881  243.536  10.881  0.14   4.47   0.83  -0.05  17.69392       4.689009 
1 1 1 -1  4  31 o 162.780 2.1881 151.930 272.300 272.300 256.183  10.070  274.509  10.070  0.04   -1.01  0.42  0.03   -5.629105      4.376227 
1 1 1 -1  4  32 o 69.524  2.9930 54.598  243.000 243.000 44.479   5.8701  52.592   5.8701  -0.14  -0.27  0.03  -0.04  -5.834740      5.986043 
1 1 1 -1  4  33 o 106.851 2.7145 100.278 118.800 118.800 128.282  8.1608  101.318  8.1608  -0.68  1.24   0.11  0.17   12.61767       5.428930 
1 1 1 -1  4  34 o 207.219 2.6714 202.247 98.400  98.400  419.495  15.653  441.257  15.653  -0.14  0.96   0.51  0.15   -5.250992      5.342821 
1 1 1 -1  4  35 o 59.611  4.8508 54.238  202.900 202.900 42.952   8.0654  29.255   8.0654  -0.65  -0.27  -0.08 -0.09  11.48850       9.701561 
1 1 1 -1  4  36 o 92.958  4.4127 89.755  248.400 248.400 114.776  11.215  62.900   11.215  -0.73  -1.85  0.10  -0.10  27.90306       8.825448 
1 1 1 -1  4  37 o 143.143 2.6649 138.361 36.100  36.100  199.296  10.786  211.513  10.786  0.50   0.36   -0.11 -0.35  -4.267532      5.329735 
1 1 1 -1  4  38 o 97.847  3.8521 93.578  123.300 123.300 113.106  10.547  80.749   10.547  -0.34  0.52   0.01  0.03   16.53442       7.704109 
1 1 1 -1  4  39 o 187.625 3.2562 182.858 287.600 287.600 362.226  17.276  345.093  17.276  0.06   -0.20  0.04  0.03   4.565735       6.512322 
1 1 1 -1  4  40 o 161.531 3.8680 157.380 39.600  39.600  275.034  17.658  251.029  17.658  0.39   0.32   -0.02 -0.12  7.430527       7.735934 
1 1 1 -1  4  41 o 103.951 5.8765 100.070 0.0000  0.0000  109.145  12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  4  42 o 48.125  14.177 41.482  0.0000  0.0000  25.389   14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  4  43 o 145.950 6.9322 142.254 0.0000  0.0000  217.335  20.235  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  4  44 o 135.706 8.2467 132.269 0.0000  0.0000  190.276  22.383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  4  45 o 31.402  14.409 15.738  0.0000  0.0000  -9.8312  20.712  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  4  46 o 116.927 8.5304 113.967 0.0000  0.0000  142.981  19.949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  4  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  4  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  4  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  5  1  o 91.343  1.1269 29.173  319.500 319.500 84.424   2.9112  82.467   2.9112  0.19   -0.17  -0.13 0.78   1.071060       2.253725 
1 1 1 -1  5  2  o 428.103 6.4219 405.973 264.600 264.600 2045.26  77.408  1642.66  77.408  -0.58  -6.12  0.91  -0.17  47.02139       12.84371 
1 1 1 -1  5  3  o 448.791 4.3893 437.518 249.700 249.700 2136.23  55.646  1901.71  55.646  -2.38  -6.45  1.68  -1.44  26.12756       8.778673 
1 1 1 -1  5  4  o 303.417 3.0261 292.033 73.500  73.500  780.384  25.723  1073.98  25.723  5.73   19.38  3.20  -2.08  -48.38199      6.052248 
1 1 1 -1  5  5  o 288.148 2.4602 274.603 263.100 263.100 856.313  20.044  805.583  20.044  -0.09  -0.75  0.13  -0.03  8.802856       4.920481 
1 1 1 -1  5  6  o 222.660 1.9096 210.311 0.7000  0.7000  495.042  12.026  496.855  12.026  0.10   0.00   -0.96 -0.02  -0.4072266     3.819286 
1 1 1 -1  5  7  o 322.607 2.6838 315.613 65.600  65.600  1069.07  24.482  1014.38  24.482  1.14   2.52   1.40  -1.60  8.476532       5.367583 
1 1 1 -1  5  8  o 232.532 2.1976 221.159 129.000 129.000 612.348  14.365  474.091  14.365  -6.52  8.05   0.44  2.08   29.72849       4.395108 
1 1 1 -1  5  9  o 111.182 1.2199 103.359 95.400  95.400  151.619  3.7702  98.502   3.7702  -0.75  7.92   1.43  0.28   23.88741       2.439767 
1 1 1 -1  5  10 o 471.510 4.0151 459.764 234.900 234.900 2217.88  53.546  2235.49  53.546  -0.11  -0.16  0.10  -0.29  -1.867432      8.030210 
1 1 1 -1  5  11 o 174.303 1.6796 164.689 15.100  15.100  277.516  8.2563  331.444  8.2563  2.98   0.80   -0.50 -0.29  -15.46965      3.359283 
1 1 1 -1  5  12 f 196.037 2.0384 192.854 359.600 359.600 422.358  11.263  348.243  11.263  10.97  -0.08  -5.33 0.08   18.90346       4.076727 
1 1 1 -1  5  13 o 382.332 3.3023 372.775 253.900 253.900 1509.27  35.698  1416.79  35.698  -0.47  -1.63  0.38  -0.24  12.09543       6.604609 
1 1 1 -1  5  14 o 292.020 2.9630 286.620 171.800 171.800 798.662  24.435  909.382  24.435  -7.12  1.03   -2.83 0.84   -18.95761      5.926077 
1 1 1 -1  5  15 o 461.373 4.0893 449.949 268.300 268.300 2173.07  53.356  2088.12  53.356  -0.03  -1.15  0.44  -0.03  9.206085       8.178572 
1 1 1 -1  5  16 o 301.289 2.8290 292.937 39.000  39.000  882.275  24.101  934.342  24.101  1.05   0.85   -0.10 -0.47  -8.640686      5.658028 
1 1 1 -1  5  17 o 466.045 4.1747 454.067 45.500  45.500  2145.86  55.026  2202.37  55.026  0.33   0.34   0.00  -0.19  -6.062225      8.349334 
1 1 1 -1  5  18 o 358.415 3.3465 346.952 2.0000  2.0000  1180.07  33.836  1395.26  33.836  8.59   0.29   -2.03 -0.14  -30.01938      6.693065 
1 1 1 -1  5  19 o 405.934 3.6390 395.362 296.500 296.500 1587.02  41.759  1712.20  41.759  0.84   -1.68  0.24  0.32   -15.41879      7.277969 
1 1 1 -1  5  20 o 318.490 3.4514 310.444 137.300 137.300 1095.46  31.021  937.778  31.021  -2.10  1.93   -0.03 0.34   24.75433       6.902777 
1 1 1 -1  5  21 f 364.173 3.7367 354.705 82.000  82.000  1381.66  38.466  1274.47  38.466  0.33   2.33   0.68  -0.19  14.71667       7.473367 
1 1 1 -1  5  22 o 160.286 1.8014 149.991 165.600 165.600 245.684  8.1608  268.543  8.1608  -0.91  0.23   -0.26 0.14   -7.130951      3.602837 
1 1 1 -1  5  23 o 214.000 2.2588 205.084 177.500 177.500 428.133  13.649  489.220  13.649  -1.72  0.07   -0.27 0.02   -14.27261      4.517508 
1 1 1 -1  5  24 f 274.418 3.0943 265.680 102.300 102.300 726.647  24.005  781.482  24.005  -0.54  2.46   0.99  0.45   -9.991119      6.188620 
1 1 1 -1  5  25 o 206.387 2.2577 201.870 142.900 142.900 409.854  13.172  442.879  13.172  -2.36  1.78   -0.47 1.65   -8.000748      4.515366 
1 1 1 -1  5  26 o 131.380 1.8882 121.435 71.500  71.500  169.421  7.0154  176.006  7.0154  0.11   0.33   0.18  -0.13  -2.506439      3.776319 
1 1 1 -1  5  27 o 247.594 2.5624 240.002 183.600 183.600 612.061  17.944  615.259  17.944  -0.15  -0.01  -0.76 -0.10  -0.6456909     5.124726 
1 1 1 -1  5  28 o 232.237 2.6151 225.997 269.800 269.800 495.853  17.133  586.052  17.133  -0.01  -5.31  1.07  -0.01  -19.41949      5.230277 
1 1 1 -1  5  29 o 139.626 1.8419 126.901 307.600 307.600 178.822  7.2541  212.086  7.2541  1.64   -2.13  0.14  0.54   -11.91170      3.683709 
1 1 1 -1  5  30 o 310.935 3.3902 302.783 95.500  95.500  1024.44  29.780  915.682  29.780  -0.30  3.12   0.60  0.12   17.48969       6.780356 
1 1 1 -1  5  31 o 85.089  2.8492 82.390  11.800  11.800  64.618   6.8245  80.940   6.8245  3.39   0.71   -1.97 -0.86  -9.590919      5.698427 
1 1 1 -1  5  32 o 126.430 2.5474 121.257 52.100  52.100  142.886  9.0676  178.345  9.0676  0.78   1.00   0.03  -0.12  -14.02319      5.094841 
1 1 1 -1  5  33 o 211.211 2.5796 205.524 224.600 224.600 486.499  15.367  409.138  15.367  -4.00  -3.94  -0.02 -1.41  18.31361       5.159251 
1 1 1 -1  5  34 o 108.837 3.1536 103.479 281.200 281.200 145.272  9.5448  94.971   9.5448  0.52   -2.61  0.22  0.09   23.10854       6.307148 
1 1 1 -1  5  35 o 30.071  10.610 2.3526  0.0000  0.0000  8.0654   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  5  36 o 103.550 3.1287 99.848  182.900 182.900 106.282  9.1630  108.859  9.1630  -0.10  -0.00  -0.11 -0.01  -1.244362      6.257417 
1 1 1 -1  5  37 o 124.940 3.4661 120.346 26.700  26.700  169.898  12.217  144.174  12.217  1.78   0.90   -0.50 -0.67  10.29424       6.932128 
1 1 1 -1  5  38 o 207.610 3.1332 202.341 232.900 232.900 407.230  18.374  458.867  18.374  -0.40  -0.53  0.02  -0.06  -12.43616      6.266420 
1 1 1 -1  5  39 o 175.740 3.3891 171.338 75.100  75.100  337.743  16.799  284.340  16.799  0.37   1.38   0.17  -0.09  15.19379       6.778151 
1 1 1 -1  5  40 o 28.512  12.430 22.621  0.0000  0.0000  -1.5749  13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  5  41 o 131.639 3.5640 128.232 149.300 149.300 178.536  13.267  170.948  13.267  -0.20  0.12   -0.07 0.13   2.882187       7.127901 
1 1 1 -1  5  42 f 101.288 7.8450 98.723  0.0000  0.0000  105.041  15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  5  43 o 125.447 7.9130 122.271 0.0000  0.0000  161.689  19.853  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  5  44 o 105.433 11.226 102.763 0.0000  0.0000  118.069  23.671  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  5  45 o 56.296  15.110 51.793  0.0000  0.0000  37.368   17.372  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  5  46 o 78.942  12.303 75.967  0.0000  0.0000  68.770   19.424  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  5  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  5  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  6  1  o 243.198 2.6328 233.470 230.400 230.400 688.038  17.944  502.964  17.944  -5.99  -7.23  0.22  -1.18  38.05011       5.265527 
1 1 1 -1  6  2  o 190.423 2.1578 183.166 251.000 251.000 425.699  11.502  304.909  11.502  -2.41  -7.00  0.75  -0.58  31.71614       4.315625 
1 1 1 -1  6  3  o 81.859  1.0168 61.188  151.100 151.100 76.263   2.3385  58.367   2.3385  -1.92  1.06   -0.29 0.47   10.93137       2.033576 
1 1 1 -1  6  4  o 182.583 2.0456 175.303 255.500 255.500 404.080  10.404  269.737  10.404  -3.17  -12.22 1.74  -0.97  36.78954       4.091109 
1 1 1 -1  6  5  o 218.250 2.3209 209.637 93.300  93.300  545.630  14.222  412.288  14.222  -0.69  12.13  2.69  0.31   30.54785       4.641714 
1 1 1 -1  6  6  o 58.934  0.8289 51.979  20.900  20.900  25.151   1.3363  45.863   1.3363  4.01   1.53   -0.54 -0.49  -17.57239      1.657866 
1 1 1 -1  6  7  o 158.709 1.4473 151.317 263.600 263.600 202.923  6.3950  306.245  6.3950  -1.55  -13.87 2.47  -0.56  -32.55098      2.894603 
1 1 1 -1  6  8  o 187.730 2.0200 173.292 115.400 115.400 386.565  10.690  320.085  10.690  -2.35  4.96   0.96  1.17   17.70622       4.040056 
1 1 1 -1  6  9  o 202.626 1.9343 196.083 332.000 332.000 434.671  11.072  387.376  11.072  3.60   -1.91  -1.05 1.56   11.67038       3.868608 
1 1 1 -1  6  10 o 447.641 3.8339 435.933 44.500  44.500  2116.85  48.488  1897.46  48.488  2.86   2.81   -0.01 -0.71  24.50488       7.667868 
1 1 1 -1  6  11 o 231.360 2.0934 228.585 313.900 313.900 546.870  13.697  524.058  13.697  2.42   -2.52  0.30  8.07   4.929993       4.186880 
1 1 1 -1  6  12 o 733.216 6.1009 714.813 161.100 161.100 5317.04  126.517 5455.53  126.517 -0.71  0.24   -0.24 0.19   -9.444336      12.20189 
1 1 1 -1  6  13 o 439.318 3.7424 427.686 115.300 115.300 1867.82  46.483  1995.87  46.483  -0.87  1.85   0.32  0.39   -14.57303      7.484821 
1 1 1 -1  6  14 o 579.730 5.3466 565.319 18.000  18.000  3360.82  87.669  3370.61  87.669  0.08   0.03   -0.30 -0.22  -0.8438110     10.69317 
1 1 1 -1  6  15 o 366.052 3.2054 359.421 153.000 153.000 1393.97  33.168  1288.41  33.168  -5.21  2.66   -2.12 2.93   14.41949       6.410874 
1 1 1 -1  6  16 o 177.920 1.7609 159.118 351.000 351.000 285.963  8.8290  348.815  8.8290  7.08   -1.12  -2.62 0.85   -17.66316      3.521887 
1 1 1 -1  6  17 o 76.880  1.4840 72.608  158.100 158.100 87.431   3.0066  36.318   3.0066  -14.80 5.95   -2.56 2.46   33.24170       2.967950 
1 1 1 -1  6  18 o 313.751 3.2643 305.760 49.900  49.900  986.218  28.969  983.737  28.969  0.01   0.01   0.01  -0.05  0.3954773      6.528691 
1 1 1 -1  6  19 o 206.186 2.4473 194.312 119.300 119.300 416.011  14.269  434.671  14.269  -0.28  0.51   0.17  0.27   -4.525070      4.894540 
1 1 1 -1  6  20 o 682.274 6.0138 665.252 176.300 176.300 4536.37  116.017 4799.99  116.017 -2.86  0.19   -1.08 0.14   -19.31976      12.02761 
1 1 1 -1  6  21 o 437.569 3.8880 426.750 341.500 341.500 1968.19  48.106  1866.73  48.106  1.80   -0.60  -0.61 0.46   11.59375       7.775904 
1 1 1 -1  6  22 o 240.926 2.4315 234.329 349.400 349.400 602.946  16.560  558.992  16.560  2.32   -0.44  -1.22 0.48   9.121857       4.862962 
1 1 1 -1  6  23 o 334.285 3.1547 326.234 56.100  56.100  1121.61  29.828  1115.69  29.828  0.08   0.12   0.18  -0.45  0.8851013      6.309385 
1 1 1 -1  6  24 o 140.286 1.7711 132.091 53.300  53.300  183.690  7.0154  210.511  7.0154  0.54   0.72   0.03  -0.09  -9.559387      3.542275 
1 1 1 -1  6  25 o 285.702 3.1373 278.248 289.400 289.400 790.167  25.341  845.146  25.341  0.44   -1.25  0.25  0.21   -9.621582      6.274628 
1 1 1 -1  6  26 o 247.058 2.5387 240.209 174.300 174.300 655.729  17.706  567.821  17.706  -4.62  0.46   -0.93 0.19   17.79094       5.077418 
1 1 1 -1  6  27 o 118.506 1.8718 109.825 27.700  27.700  127.185  6.2519  154.531  6.2519  2.07   1.09   -0.26 -0.37  -11.53773      3.743662 
1 1 1 -1  6  28 o 138.218 2.0687 131.047 336.400 336.400 175.338  8.0654  207.791  8.0654  4.46   -1.95  -1.38 1.49   -11.73955      4.137330 
1 1 1 -1  6  29 o 241.882 2.5043 236.009 46.300  46.300  583.666  17.133  588.104  17.133  0.16   0.17   0.04  -0.88  -0.9174500     5.008601 
1 1 1 -1  6  30 o 234.458 2.4480 228.344 337.800 337.800 531.503  16.226  569.873  16.226  1.35   -0.55  -0.33 0.32   -8.182724      4.895919 
1 1 1 -1  6  31 o 170.345 2.4579 166.039 280.600 280.600 302.189  11.836  279.329  11.836  0.11   -0.61  0.12  0.04   6.709869       4.915848 
1 1 1 -1  6  32 o 180.803 2.4027 175.954 142.400 142.400 305.243  12.265  350.438  12.265  -2.22  1.71   -0.18 0.69   -12.49831      4.805378 
1 1 1 -1  6  33 o 246.974 2.7534 241.138 195.700 195.700 602.994  19.233  619.697  19.233  -0.78  -0.22  -0.78 -0.47  -3.381607      5.506893 
1 1 1 -1  6  34 o 250.911 2.8597 243.979 156.800 156.800 558.276  20.187  708.321  20.187  -8.01  3.43   -0.97 1.01   -29.89990      5.719481 
1 1 1 -1  6  35 f 324.805 3.7142 316.362 229.700 229.700 996.431  34.075  1124.81  34.075  -2.07  -2.44  0.10  -0.57  -19.76224      7.428489 
1 1 1 -1  6  36 o 96.135  3.1072 89.312  54.800  54.800  94.875   8.4472  90.580   8.4472  0.09   0.13   0.03  -0.09  2.233925       6.214451 
1 1 1 -1  6  37 o 127.047 3.6397 123.842 138.800 138.800 165.889  13.076  158.539  13.076  -0.25  0.22   -0.04 0.30   2.892433       7.279342 
1 1 1 -1  6  38 o 90.650  6.5808 84.730  0.0000  0.0000  82.944   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  6  39 o 44.094  10.789 34.777  0.0000  0.0000  20.808   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  6  40 o 95.604  6.4644 91.857  0.0000  0.0000  92.537   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  6  41 o 23.638  11.234 4.7553  0.0000  0.0000  -16.4171 14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  6  42 o 54.223  13.216 45.733  0.0000  0.0000  32.739   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  6  43 o 77.414  12.021 73.438  0.0000  0.0000  64.189   18.612  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  6  44 o 33.781  14.461 28.151  0.0000  0.0000  3.1021   17.419  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  6  45 o 44.164  16.038 36.798  0.0000  0.0000  21.094   18.326  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  6  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  6  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  6  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  7  1  o 534.706 6.2702 520.585 38.700  38.700  2764.47  94.780  2974.98  94.780  1.52   1.22   -0.11 -0.49  -19.68469      12.54030 
1 1 1 -1  7  2  o 124.674 1.7607 97.354  209.300 209.300 162.596  6.2041  148.517  6.2041  -0.90  -0.51  -0.26 -0.42  5.646156       3.521461 
1 1 1 -1  7  3  o 224.160 2.4280 211.934 33.900  33.900  468.889  15.367  537.707  15.367  4.73   3.18   -0.92 -2.25  -15.35025      4.856069 
1 1 1 -1  7  4  o 87.966  1.2089 54.001  169.100 169.100 79.890   3.0066  74.927   3.0066  -0.22  0.04   -0.08 0.03   2.821144       2.417774 
1 1 1 -1  7  5  o 294.697 2.9860 286.364 27.200  27.200  914.489  24.864  824.672  24.864  2.44   1.25   -0.39 -0.54  15.23880       5.971995 
1 1 1 -1  7  6  o 74.721  1.1065 64.151  69.600  69.600  56.028   2.3385  55.646   2.3385  0.03   0.07   0.83  -0.72  0.2554779      2.212975 
1 1 1 -1  7  7  o 181.096 1.6213 178.667 199.900 199.900 322.806  8.3040  333.257  8.3040  -2.01  -0.73  -5.99 -4.99  -2.885635      3.242673 
1 1 1 -1  7  8  o 364.209 3.1503 354.968 196.500 196.500 1323.63  32.452  1330.79  32.452  -0.06  -0.02  -0.07 -0.04  -0.9827576     6.300598 
1 1 1 -1  7  9  o 469.902 3.9619 458.583 174.100 174.100 2145.25  52.640  2275.39  52.640  -2.10  0.22   -0.62 0.13   -13.84793      7.923770 
1 1 1 -1  7  10 o 759.864 7.9851 740.591 86.800  86.800  5772.13  171.616 5811.50  171.616 0.01   0.14   0.22  -0.02  -2.590759      15.97012 
1 1 1 -1  7  11 o 365.750 3.3278 354.983 188.700 188.700 1465.99  34.314  1216.72  34.314  -10.38 -1.59  -2.07 -0.65  34.07556       6.655506 
1 1 1 -1  7  12 o 301.828 3.1581 289.370 63.400  63.400  852.161  26.916  972.760  26.916  0.92   1.83   0.14  -0.18  -19.97809      6.316204 
1 1 1 -1  7  13 o 374.735 3.6583 362.033 166.600 166.600 1535.00  38.657  1281.25  38.657  -12.84 3.06   -3.66 1.85   33.85712       7.316668 
1 1 1 -1  7  14 o 365.621 3.1382 351.748 331.600 331.600 1326.16  32.452  1348.92  32.452  0.19   -0.10  -0.06 0.09   -3.113098      6.276421 
1 1 1 -1  7  15 o 829.273 6.9730 808.158 333.500 333.500 6835.71  163.550 6955.59  163.550 0.39   -0.19  -0.13 0.18   -7.228149      13.94606 
1 1 1 -1  7  16 o 326.895 3.1541 315.346 243.000 243.000 1086.96  29.159  1051.55  29.159  -0.11  -0.22  0.03  -0.04  5.416321       6.308120 
1 1 1 -1  7  17 o 286.711 2.6097 280.253 163.600 163.600 780.670  21.142  865.142  21.142  -4.21  1.24   -1.53 0.98   -14.73114      5.219301 
1 1 1 -1  7  18 o 204.555 2.0142 185.617 341.800 341.800 437.487  11.645  400.023  11.645  1.49   -0.49  -0.42 0.31   9.157272       4.028357 
1 1 1 -1  7  19 o 403.440 4.0489 394.120 178.100 178.100 1601.00  46.197  1658.75  46.197  -1.97  0.07   -2.26 0.15   -7.156708      8.097850 
1 1 1 -1  7  20 o 277.651 2.5595 263.582 34.900  34.900  797.135  20.092  745.975  20.092  1.80   1.26   -0.39 -1.07  9.213013       5.118986 
1 1 1 -1  7  21 o 507.824 4.3792 494.769 228.200 228.200 2576.43  62.900  2590.56  62.900  -0.09  -0.10  0.03  -0.29  -1.390900      8.758425 
1 1 1 -1  7  22 o 60.780  2.8773 38.000  118.800 118.800 41.902   4.9156  32.357   4.9156  -0.73  1.32   0.31  0.49   7.851925       5.754643 
1 1 1 -1  7  23 o 165.745 1.9543 159.716 3.3000  3.3000  243.775  9.1153  307.773  9.1153  8.27   0.48   -2.07 -0.24  -19.30612      3.908636 
1 1 1 -1  7  24 o 119.338 1.9109 113.042 192.000 192.000 150.379  6.4428  134.820  6.4428  -4.22  -0.90  -4.47 -1.99  6.518463       3.821749 
1 1 1 -1  7  25 o 331.388 3.3707 322.549 217.100 217.100 1171.34  31.546  1031.17  31.546  -4.81  -3.64  -0.42 -1.48  21.14828       6.741410 
1 1 1 -1  7  26 o 143.024 1.9065 139.305 203.000 203.000 239.384  7.6359  172.713  7.6359  -10.30 -4.37  -1.79 -1.85  23.30754       3.812983 
1 1 1 -1  7  27 o 175.352 2.1655 168.564 313.400 313.400 315.361  10.738  300.328  10.738  0.41   -0.43  0.01  0.24   4.286560       4.331047 
1 1 1 -1  7  28 o 290.981 2.9091 283.415 198.800 198.800 797.947  23.910  900.172  23.910  -3.16  -1.07  -0.46 -0.35  -17.56558      5.818215 
1 1 1 -1  7  29 o 103.816 2.4384 98.703  24.500  24.500  123.033  7.1109  93.826   7.1109  2.99   1.36   -0.51 -0.59  14.06673       4.876807 
1 1 1 -1  7  30 o 47.311  4.2017 41.583  192.100 192.100 15.415   5.2019  31.546   5.2019  -4.52  -0.97  -1.65 -0.75  -17.54541      8.403418 
1 1 1 -1  7  31 o 133.808 2.1816 130.305 78.900  78.900  181.161  8.2563  177.438  8.2563  0.02   0.10   0.06  -0.02  1.390961       4.363182 
1 1 1 -1  7  32 o 73.206  3.6407 66.019  177.900 177.900 44.479   7.4450  63.998   7.4450  -2.33  0.08   -0.66 0.05   -13.33175      7.281353 
1 1 1 -1  7  33 o 111.280 2.5628 104.213 169.300 169.300 126.326  8.0654  121.840  8.0654  -0.26  0.05   -0.23 0.09   2.015663       5.125594 
1 1 1 -1  7  34 o 40.616  8.6578 33.732  0.0000  0.0000  17.324   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  7  35 o 272.381 3.2088 265.434 150.300 150.300 746.357  24.721  742.348  24.721  -0.04  0.02   -0.05 0.08   0.7359009      6.417667 
1 1 1 -1  7  36 o 105.128 3.4761 102.199 180.100 180.100 120.551  10.308  101.843  10.308  -1.51  -0.00  -0.65 -0.00  8.897675       6.952262 
1 1 1 -1  7  37 o 91.319  4.0487 87.180  78.900  78.900  80.797   10.452  87.192   10.452  0.01   0.07   0.01  -0.00  -3.501495      8.097420 
1 1 1 -1  7  38 o 227.401 3.3281 221.649 30.100  30.100  491.129  21.380  549.591  21.380  1.42   0.82   -0.17 -0.30  -12.85440      6.656248 
1 1 1 -1  7  39 o 48.423  11.203 43.811  0.0000  0.0000  25.198   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  7  40 o 38.781  12.970 27.377  0.0000  0.0000  15.319   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  7  41 o 84.576  8.3795 80.350  0.0000  0.0000  73.591   14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  7  42 o 29.125  12.879 22.271  0.0000  0.0000  -2.5771  14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  7  43 o 47.430  13.140 43.660  0.0000  0.0000  25.246   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  7  44 o 71.063  13.720 68.119  0.0000  0.0000  57.651   18.803  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  7  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  7  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  7  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  8  1  o 146.608 1.7107 134.139 229.800 229.800 238.716  7.0632  192.471  7.0632  -2.50  -2.96  0.15  -0.87  15.77156       3.421471 
1 1 1 -1  8  2  o 138.865 1.9109 121.216 214.600 214.600 206.073  7.4927  180.111  7.4927  -1.16  -0.80  -0.12 -0.32  9.347855       3.821782 
1 1 1 -1  8  3  o 332.806 4.2421 323.147 32.100  32.100  1214.05  39.802  1007.98  39.802  4.42   2.77   -0.37 -0.76  30.95981       8.484118 
1 1 1 -1  8  4  o 256.344 3.2651 241.490 160.300 160.300 646.423  23.671  668.614  23.671  -0.67  0.24   -0.46 0.38   -4.328491      6.530225 
1 1 1 -1  8  5  o 297.007 3.3633 288.687 222.500 222.500 823.813  28.205  943.457  28.205  -5.93  -5.43  -0.32 -3.66  -20.14160      6.726542 
1 1 1 -1  8  6  o 145.255 1.9980 123.830 51.300  51.300  212.802  8.2085  209.270  8.2085  0.07   0.09   0.03  -0.13  1.215637       3.996042 
1 1 1 -1  8  7  o 139.434 1.8757 89.073  108.800 108.800 195.430  7.3972  193.473  7.3972  -0.03  0.10   0.26  0.20   0.7016602      3.751380 
1 1 1 -1  8  8  o 247.301 2.4929 240.756 147.000 147.000 695.101  17.324  533.746  17.324  -10.34 6.70   -1.04 2.33   32.62326       4.985863 
1 1 1 -1  8  9  o 435.339 3.7056 426.843 43.900  43.900  1870.64  45.624  1922.61  45.624  1.49   1.44   -0.11 -3.06  -5.969086      7.411122 
1 1 1 -1  8  10 o 81.523  1.1424 70.801  149.200 149.200 73.113   2.6248  60.132   2.6248  -2.71  1.61   -0.95 1.77   7.961533       2.284861 
1 1 1 -1  8  11 o 186.040 1.7422 181.399 70.700  70.700  304.861  9.1153  390.097  9.1153  4.06   11.55  3.70  -2.96  -22.90773      3.484332 
1 1 1 -1  8  12 o 175.035 1.6646 164.890 170.300 170.300 275.845  8.2085  338.602  8.2085  -2.08  0.35   -0.21 0.08   -17.92700      3.329160 
1 1 1 -1  8  13 o 366.717 3.6948 357.082 317.500 317.500 1356.70  38.322  1334.99  38.322  0.18   -0.16  -0.02 0.18   2.960693       7.389551 
1 1 1 -1  8  14 o 409.482 3.7227 398.286 345.500 345.500 1739.06  43.095  1618.08  43.095  2.28   -0.59  -0.61 0.34   14.77240       7.445397 
1 1 1 -1  8  15 o 518.748 4.8175 505.243 246.000 246.000 2575.76  70.632  2816.48  70.632  -1.59  -3.57  0.70  -0.78  -23.20200      9.635043 
1 1 1 -1  8  16 o 350.723 3.0797 342.485 3.5000  3.5000  1260.49  30.543  1201.60  30.543  1.25   0.08   -0.51 -0.06  8.395691       6.159302 
1 1 1 -1  8  17 o 375.113 3.3062 366.570 244.700 244.700 1396.45  35.077  1420.17  35.077  -0.30  -0.65  0.79  -0.97  -3.161560      6.612405 
1 1 1 -1  8  18 o 515.613 4.4571 502.648 16.500  16.500  2674.36  65.000  2651.93  65.000  0.13   0.04   -0.10 -0.07  2.175110       8.914120 
1 1 1 -1  8  19 o 151.877 1.7669 133.489 255.500 255.500 224.828  7.5881  236.711  7.5881  -0.01  -0.02  0.00  -0.00  -3.912140      3.533744 
1 1 1 -1  8  20 o 192.251 2.0120 182.901 206.300 206.300 389.906  10.929  350.152  10.929  -2.16  -1.06  -0.38 -0.50  10.33913       4.024030 
1 1 1 -1  8  21 o 129.821 1.6289 124.102 21.400  21.400  141.406  5.9178  198.150  5.9178  10.06  3.94   -1.82 -1.69  -21.85466      3.257765 
1 1 1 -1  8  22 o 198.755 2.2040 190.675 29.700  29.700  345.904  12.313  447.986  12.313  12.08  6.90   -1.84 -3.13  -25.68033      4.408037 
1 1 1 -1  8  23 o 162.947 1.9464 156.501 185.900 185.900 297.798  8.9244  235.375  8.9244  -7.17  -0.74  -1.57 -0.33  19.15436       3.892855 
1 1 1 -1  8  24 o 180.820 1.9491 175.020 239.700 239.700 362.703  9.9266  293.455  9.9266  -2.69  -4.59  0.43  -0.76  19.14818       3.898213 
1 1 1 -1  8  25 o 243.682 2.3490 237.584 191.000 191.000 568.632  16.178  620.843  16.178  -2.37  -0.46  -0.62 -0.25  -10.71275      4.698012 
1 1 1 -1  8  26 o 141.545 1.9551 137.912 196.000 196.000 165.841  7.7313  238.477  7.7313  -11.34 -3.24  -2.03 -1.27  -25.65837      3.910241 
1 1 1 -1  8  27 o 183.887 2.0805 178.830 180.600 180.600 291.833  10.738  388.569  10.738  -12.66 -0.13  -2.93 -0.06  -26.30328      4.160913 
1 1 1 -1  8  28 o 200.313 2.3004 196.896 50.000  50.000  414.293  13.029  389.476  13.029  1.82   2.18   0.50  -2.82  6.194458       4.600793 
1 1 1 -1  8  29 o 199.734 2.3318 194.657 142.200 142.200 393.628  13.172  405.464  13.172  -0.22  0.17   -0.03 0.12   -2.962830      4.663533 
1 1 1 -1  8  30 f 301.922 2.9791 294.502 301.300 301.300 896.592  25.437  931.479  25.437  0.56   -0.93  0.28  0.54   -5.777405      5.958187 
1 1 1 -1  8  31 o 19.654  8.4033 9.6962  0.0000  0.0000  -0.1909  5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  8  32 o 237.904 2.7814 231.890 215.800 215.800 586.863  18.708  548.016  18.708  -1.56  -1.13  -0.28 -0.85  8.164474       5.562857 
1 1 1 -1  8  33 o 143.418 2.5883 138.565 192.400 192.400 206.836  10.499  205.404  10.499  -0.06  -0.01  -0.19 -0.09  0.4991455      5.176585 
1 1 1 -1  8  34 o 153.068 2.5805 148.753 79.700  79.700  209.365  11.120  261.671  11.120  0.68   3.72   0.78  -0.29  -17.08580      5.160903 
1 1 1 -1  8  35 o 123.201 3.1183 118.706 48.100  48.100  166.271  10.833  138.973  10.833  0.37   0.41   0.01  -0.05  11.07877       6.236680 
1 1 1 -1  8  36 o 212.432 2.9627 207.039 292.900 292.900 456.910  17.801  448.940  17.801  0.03   -0.08  0.03  0.03   1.875885       5.925500 
1 1 1 -1  8  37 o 125.553 3.2021 121.482 60.200  60.200  167.225  11.358  149.854  11.358  0.18   0.31   0.03  -0.05  6.918037       6.404252 
1 1 1 -1  8  38 o 91.064  5.9744 86.124  0.0000  0.0000  83.756   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  8  39 o 81.936  7.3972 77.622  0.0000  0.0000  68.389   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  8  40 o 209.318 5.4377 204.021 0.0000  0.0000  443.309  22.764  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  8  41 o 35.102  14.077 25.831  0.0000  0.0000  8.1608   15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  8  42 o 79.361  10.764 76.059  0.0000  0.0000  66.575   17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  8  43 o 73.683  10.978 65.197  0.0000  0.0000  58.271   16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  8  44 o 44.335  14.015 40.923  0.0000  0.0000  22.621   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  8  45 o 30.904  13.390 25.307  0.0000  0.0000  1.7181   15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  8  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  8  47 o 126.441 11.342 ?       ?       ?       177.963  28.682  ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  9  1  o 427.434 4.8430 416.784 149.400 149.400 1947.00  58.462  1715.06  58.462  -1.61  0.95   -0.08 0.15   27.13156       9.686034 
1 1 1 -1  9  2  o 462.958 5.8090 451.416 43.400  43.400  2229.29  76.024  2066.31  76.024  0.97   0.92   -0.01 -0.26  17.60181       11.61803 
1 1 1 -1  9  3  o 313.405 4.0652 306.394 344.800 344.800 966.604  36.032  999.676  36.032  0.81   -0.22  -0.62 0.36   -5.276367      8.130362 
1 1 1 -1  9  4  o 594.256 7.4842 579.190 95.800  95.800  3794.78  125.562 3297.50  125.562 -0.25  2.46   0.23  0.05   41.84100       14.96848 
1 1 1 -1  9  5  o 225.740 2.9683 209.750 317.600 317.600 495.090  18.946  524.774  18.946  0.52   -0.47  -0.02 0.25   -6.574905      5.936673 
1 1 1 -1  9  6  o 294.199 3.7982 285.793 150.000 150.000 894.302  31.593  838.560  31.593  -1.65  0.95   -0.56 0.98   9.473480       7.596407 
1 1 1 -1  9  7  o 212.466 6.8221 203.661 321.700 321.700 458.103  40.995  447.079  40.995  0.10   -0.08  -0.03 0.14   2.594376       13.64429 
1 1 1 -1  9  8  f 283.607 3.0950 275.458 37.500  37.500  742.443  24.769  869.580  24.769  4.43   3.40   -0.37 -1.39  -22.41431      6.190001 
1 1 1 -1  9  9  o 461.984 4.7049 450.383 301.700 301.700 2181.99  61.469  2092.32  61.469  0.95   -1.54  0.56  1.11   9.705261       9.409856 
1 1 1 -1  9  10 o 168.389 1.5867 161.070 105.000 105.000 262.196  7.5404  305.816  7.5404  -1.26  4.70   1.97  1.14   -12.95210      3.173440 
1 1 1 -1  9  11 o 139.464 1.4158 131.212 335.200 335.200 198.818  5.5837  190.276  5.5837  0.36   -0.17  -0.17 0.20   3.062653       2.831553 
1 1 1 -1  9  12 o 557.065 4.7274 543.723 186.200 186.200 2995.93  74.450  3220.80  74.450  -3.43  -0.37  -1.03 -0.23  -20.18396      9.454857 
1 1 1 -1  9  13 o 548.999 4.6621 534.363 90.400  90.400  3139.77  72.350  2899.29  72.350  -0.03  4.47   1.47  0.02   21.90186       9.324152 
1 1 1 -1  9  14 o 301.409 2.6820 294.784 58.400  58.400  930.286  22.860  887.859  22.860  0.99   1.61   0.68  -1.34  7.038055       5.364026 
1 1 1 -1  9  15 o 213.587 2.4025 204.217 279.100 279.100 412.241  14.460  502.821  14.460  0.92   -5.73  1.38  0.45   -21.20456      4.805033 
1 1 1 -1  9  16 o 239.346 2.3168 229.785 183.100 183.100 615.354  15.653  532.410  15.653  -3.26  -0.18  -0.67 -0.07  17.32733       4.633659 
1 1 1 -1  9  17 o 47.534  1.9965 26.990  73.100  73.100  20.235   2.6725  25.103   2.6725  0.30   0.97   0.57  -0.38  -5.120342      3.992938 
1 1 1 -1  9  18 o 167.437 1.8045 111.197 39.400  39.400  271.455  8.5426  289.590  8.5426  2.49   2.04   -0.74 -3.72  -5.415512      3.609060 
1 1 1 -1  9  19 o 215.138 2.0962 207.788 77.900  77.900  412.241  12.695  516.852  12.695  2.33   10.89  2.28  -1.02  -24.31258      4.192450 
1 1 1 -1  9  20 o 143.049 1.6776 137.800 221.800 221.800 218.338  6.7768  191.517  6.7768  -0.42  -0.38  -0.00 -0.04  9.374710       3.355247 
1 1 1 -1  9  21 o 120.051 1.7430 108.441 64.600  64.600  141.836  5.9178  146.561  5.9178  0.09   0.19   0.08  -0.10  -1.967773      3.485951 
1 1 1 -1  9  22 o 331.868 3.0650 322.717 223.000 223.000 1036.85  28.730  1171.20  28.730  -4.07  -3.80  -0.09 -1.28  -20.24045      6.129984 
1 1 1 -1  9  23 o 169.564 1.8338 165.392 212.200 212.200 269.450  8.7812  306.532  8.7812  -1.54  -0.97  -0.13 -0.27  -10.93443      3.667629 
1 1 1 -1  9  24 o 208.074 2.0629 202.121 218.300 218.300 406.180  12.122  461.396  12.122  -2.99  -2.36  -0.22 -0.94  -13.26851      4.125724 
1 1 1 -1  9  25 o 198.008 2.3012 192.815 9.4000  9.4000  401.598  12.885  383.558  12.885  1.02   0.17   -0.63 -0.21  4.555313       4.602468 
1 1 1 -1  9  26 o 119.566 1.9618 113.771 311.700 311.700 140.691  6.6336  145.511  6.6336  0.08   -0.09  0.00  0.04   -2.015678      3.923518 
1 1 1 -1  9  27 o 138.917 2.0299 135.387 41.500  41.500  201.825  7.9699  184.740  7.9699  0.44   0.39   -0.01 -0.11  6.149475       4.059799 
1 1 1 -1  9  28 o 189.138 2.1594 184.154 192.800 192.800 367.094  11.549  349.388  11.549  -0.67  -0.15  -0.26 -0.12  4.680618       4.318766 
1 1 1 -1  9  29 o 57.443  3.5404 49.493  174.100 174.100 36.795   5.7269  29.637   5.7269  -0.82  0.09   -0.36 0.08   6.231091       7.080869 
1 1 1 -1  9  30 o 144.190 2.2278 140.769 80.100  80.100  193.378  9.0676  223.587  9.0676  0.34   1.96   0.45  -0.16  -10.47551      4.455535 
1 1 1 -1  9  31 o 183.497 2.3249 178.450 195.600 195.600 369.575  12.026  306.389  12.026  -4.20  -1.17  -0.75 -0.46  17.21739       4.649749 
1 1 1 -1  9  32 o 182.971 2.7959 177.773 117.700 117.700 322.281  14.460  349.245  14.460  -0.64  1.21   0.32  0.46   -7.368393      5.591732 
1 1 1 -1  9  33 o 102.006 2.9443 97.255  308.800 308.800 103.895  8.4949  104.802  8.4949  0.01   -0.01  0.00  0.01   -0.4444656     5.888689 
1 1 1 -1  9  34 o 133.834 2.9389 129.407 217.500 217.500 173.477  11.120  185.981  11.120  -0.23  -0.18  -0.02 -0.07  -4.671371      5.877761 
1 1 1 -1  9  35 o 188.730 3.4848 183.788 48.000  48.000  398.448  18.517  319.704  18.517  1.94   2.15   0.05  -0.43  20.86179       6.969556 
1 1 1 -1  9  36 f 73.115  6.5599 67.304  0.0000  0.0000  54.024   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  9  37 o 183.837 3.0086 179.143 200.400 200.400 312.927  15.606  367.523  15.606  -1.14  -0.43  -0.10 -0.09  -14.84908      6.017263 
1 1 1 -1  9  38 o 73.594  7.3927 65.503  0.0000  0.0000  55.169   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  9  39 o 83.986  7.3871 79.992  0.0000  0.0000  72.063   12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  9  40 o 95.404  7.7786 92.456  0.0000  0.0000  93.444   14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  9  41 o 82.228  8.3866 79.383  0.0000  0.0000  69.964   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  9  42 o 39.890  14.798 31.426  0.0000  0.0000  15.844   15.701  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  9  43 o 54.003  15.215 50.001  0.0000  0.0000  34.839   17.133  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  9  44 o 29.956  13.848 14.960  0.0000  0.0000  -9.9743  19.567  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  9  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  9  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  10 1  f 398.176 4.1656 388.086 341.400 341.400 1573.37  46.913  1600.62  46.913  0.54   -0.18  -0.68 0.52   -3.421875      8.331299 
1 1 1 -1  10 2  o 531.417 5.9079 517.091 329.600 329.600 2656.42  88.671  3007.95  88.671  4.34   -2.55  -0.55 0.98   -33.07526      11.81583 
1 1 1 -1  10 3  o 555.499 6.9410 541.432 45.500  45.500  3312.29  108.859 2883.01  108.859 0.75   0.77   0.00  -0.05  38.63892       13.88201 
1 1 1 -1  10 4  o 403.086 5.2534 393.005 299.900 299.900 1735.30  59.798  1522.64  59.798  1.06   -1.84  0.13  0.23   26.37878       10.50686 
1 1 1 -1  10 5  o 521.500 6.1619 507.701 352.100 352.100 2945.15  90.676  2513.87  90.676  4.60   -0.63  -0.63 0.18   41.35019       12.32384 
1 1 1 -1  10 6  o 100.609 2.1489 94.209  310.300 310.300 106.663  6.1087  95.973   6.1087  1.30   -1.53  0.42  2.57   5.312737       4.297834 
1 1 1 -1  10 7  o 254.701 4.2585 240.911 298.200 298.200 733.901  30.496  570.064  30.496  1.88   -3.50  0.27  0.40   32.16252       8.517083 
1 1 1 -1  10 8  o 262.014 4.0136 250.872 179.900 179.900 664.987  29.732  709.753  29.732  -0.64  0.00   -0.17 0.00   -8.542511      8.027122 
1 1 1 -1  10 9  o 564.276 7.4757 549.820 231.200 231.200 3304.32  119.262 3088.99  119.262 -0.68  -0.85  0.05  -0.22  19.08026       14.95145 
1 1 1 -1  10 10 o 640.843 8.2537 624.564 251.100 251.100 3897.00  149.424 4362.36  149.424 -0.91  -2.65  0.39  -0.30  -36.30829      16.50734 
1 1 1 -1  10 11 o 267.188 3.6629 259.485 163.000 163.000 722.972  27.680  706.316  27.680  -0.29  0.09   -0.21 0.14   3.116852       7.325816 
1 1 1 -1  10 12 o 282.484 2.4685 271.903 70.500  70.500  832.451  19.710  765.017  19.710  0.95   2.69   0.88  -0.71  11.93591       4.937064 
1 1 1 -1  10 13 o 322.064 2.8045 312.762 310.600 310.600 956.057  25.485  1123.23  25.485  3.30   -3.85  0.13  0.81   -25.95404      5.608918 
1 1 1 -1  10 14 o 381.337 3.4605 371.801 230.700 230.700 1481.50  37.320  1430.19  37.320  -0.58  -0.70  0.09  -0.46  6.726776       6.921032 
1 1 1 -1  10 15 o 135.134 1.4933 123.317 334.500 334.500 162.166  5.6792  204.355  5.6792  4.16   -1.99  -0.53 0.66   -15.60977      2.986624 
1 1 1 -1  10 16 o 204.958 2.0463 201.236 62.600  62.600  388.283  11.836  453.522  11.836  4.15   7.99   2.16  -3.06  -15.91518      4.092529 
1 1 1 -1  10 17 o 461.645 4.1740 450.078 323.900 323.900 2136.42  54.501  2134.51  54.501  0.02   -0.01  -0.07 0.22   0.2067566      8.347973 
1 1 1 -1  10 18 o 51.218  2.2874 43.737  115.500 115.500 17.515   3.1498  36.748   3.1498  -1.15  2.40   0.16  0.20   -18.77555      4.574704 
1 1 1 -1  10 19 o 259.453 2.5428 254.480 353.300 353.300 674.580  18.660  673.053  18.660  0.11   -0.01  -2.08 0.50   0.2943115      5.085577 
1 1 1 -1  10 20 o 182.308 1.9112 176.920 242.600 242.600 306.436  9.8312  359.744  9.8312  -2.03  -3.92  0.59  -0.83  -14.62021      3.822353 
1 1 1 -1  10 21 o 46.538  2.4266 32.369  41.000  41.000  26.057   3.1498  17.706   3.1498  1.36   1.19   -0.08 -0.54  8.972980       4.853127 
1 1 1 -1  10 22 o 175.020 1.9480 170.512 135.200 135.200 315.122  9.6403  298.132  9.6403  -0.77  0.76   -0.00 0.56   4.853668       3.895933 
1 1 1 -1  10 23 o 115.660 1.9326 104.493 321.100 321.100 121.124  6.2996  147.277  6.2996  2.22   -1.79  -0.15 0.70   -11.30592      3.865194 
1 1 1 -1  10 24 o 24.293  5.1645 12.097  222.900 222.900 7.5404   3.9134  4.2952   3.9134  -0.28  -0.26  -0.01 -0.19  5.227423       10.32890 
1 1 1 -1  10 25 o 95.223  2.0571 85.740  27.100  27.100  76.931   5.4883  105.757  5.4883  1.59   0.82   -0.10 -0.14  -15.13564      4.114295 
1 1 1 -1  10 26 o 224.214 2.2909 218.540 130.400 130.400 473.327  14.508  534.462  14.508  -1.28  1.50   0.05  0.28   -13.63310      4.581798 
1 1 1 -1  10 27 f 163.116 2.3127 158.880 92.700  92.700  231.175  10.595  304.289  10.595  -0.19  4.00   0.43  0.04   -22.41138      4.625459 
1 1 1 -1  10 28 f 147.024 2.1256 140.440 46.500  46.500  228.742  8.8290  204.498  8.8290  0.98   1.03   0.02  -0.38  8.244827       4.251253 
1 1 1 -1  10 29 o 282.010 2.8209 274.803 50.000  50.000  725.979  22.430  871.633  22.430  2.15   2.56   0.05  -0.27  -25.82425      5.641859 
1 1 1 -1  10 30 o 149.650 2.2280 145.534 279.300 279.300 204.545  9.4016  244.920  9.4016  0.42   -2.58  0.47  0.16   -13.48967      4.455904 
1 1 1 -1  10 31 o 76.914  3.6578 67.938  334.000 334.000 53.165   7.9222  66.002   7.9222  0.57   -0.28  -0.08 0.10   -8.345581      7.315533 
1 1 1 -1  10 32 o 105.189 2.9778 101.084 303.900 303.900 100.650  8.8290  121.840  8.8290  0.15   -0.22  0.01  0.01   -10.07213      5.955505 
1 1 1 -1  10 33 o 72.501  3.5747 64.993  62.600  62.600  58.319   7.3018  47.581   7.3018  0.32   0.61   0.11  -0.16  7.405334       7.149378 
1 1 1 -1  10 34 o 52.118  8.4702 41.484  0.0000  0.0000  27.585   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  10 35 o 78.372  4.3696 74.074  197.500 197.500 55.312   9.6403  69.104   9.6403  -0.51  -0.16  -0.09 -0.06  -8.799217      8.739105 
1 1 1 -1  10 36 o 128.813 2.9734 125.565 72.400  72.400  166.223  10.833  167.321  10.833  0.01   0.04   0.13  -0.09  -0.4260559     5.946900 
1 1 1 -1  10 37 o 166.813 3.3481 162.558 281.300 281.300 282.813  15.797  278.088  15.797  0.02   -0.09  0.08  0.03   1.416153       6.696243 
1 1 1 -1  10 38 f 161.723 5.6069 157.626 0.0000  0.0000  264.869  18.135  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  10 39 o 96.542  7.5139 93.386  0.0000  0.0000  95.544   14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  10 40 o 35.108  13.978 30.477  0.0000  0.0000  8.8290   14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  10 41 o 78.528  9.1160 75.815  0.0000  0.0000  64.762   14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  10 42 o 53.232  14.589 42.607  0.0000  0.0000  33.502   15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  10 43 o 106.718 8.1167 103.675 0.0000  0.0000  119.072  17.324  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  10 44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  10 45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  11 1  o 277.422 3.0107 262.485 271.500 271.500 765.256  23.623  774.991  23.623  0.00   -0.09  0.06  0.00   -1.754639      6.021335 
1 1 1 -1  11 2  o 156.021 2.1444 148.870 337.300 337.300 305.768  9.2585  188.319  9.2585  14.99  -6.28  -2.38 2.42   37.63873       4.288857 
1 1 1 -1  11 3  o 123.781 1.9691 107.820 302.700 302.700 179.443  6.8245  129.141  6.8245  3.38   -5.26  0.69  1.50   20.31855       3.938188 
1 1 1 -1  11 4  o 329.025 3.8905 322.157 342.800 342.800 1168.00  36.127  1002.68  36.127  6.72   -2.09  -1.86 1.28   25.12216       7.781080 
1 1 1 -1  11 5  o 122.411 2.0342 112.354 135.000 135.000 134.964  7.0154  165.603  7.0154  -1.83  1.84   0.00  0.76   -12.51473      4.068381 
1 1 1 -1  11 6  o 233.084 3.6433 223.500 293.500 293.500 523.008  24.005  565.101  24.005  0.39   -0.91  0.22  0.24   -9.029495      7.286561 
1 1 1 -1  11 7  o 399.390 5.3950 389.276 247.400 247.400 1588.83  60.944  1609.16  60.944  -0.01  -0.02  0.00  -0.00  -2.545197      10.79003 
1 1 1 -1  11 8  o 337.417 5.3142 329.356 336.500 336.500 1034.13  50.540  1253.66  50.540  5.33   -2.32  -0.91 0.98   -32.53113      10.62836 
1 1 1 -1  11 9  f 254.133 3.8243 243.649 15.700  15.700  644.418  27.489  648.904  27.489  0.06   0.02   -0.12 -0.07  -0.8826141     7.648680 
1 1 1 -1  11 10 o 274.385 4.6396 267.027 2.5000  2.5000  653.009  35.745  862.899  35.745  3.95   0.17   -0.37 -0.03  -38.24736      9.279193 
1 1 1 -1  11 11 o 149.169 3.0790 136.258 181.800 181.800 247.545  12.933  199.200  12.933  -2.32  -0.07  -0.35 -0.02  16.20456       6.157935 
1 1 1 -1  11 12 o 451.169 6.0527 439.688 164.200 164.200 1989.62  77.218  2098.05  77.218  -0.50  0.14   -0.07 0.04   -12.01645      12.10534 
1 1 1 -1  11 13 o 107.136 1.4177 94.245  284.200 284.200 112.008  4.2952  117.640  4.2952  0.17   -0.66  0.56  0.30   -2.628174      2.835484 
1 1 1 -1  11 14 o 310.017 2.9847 302.062 174.700 174.700 920.216  26.153  1004.93  26.153  -2.31  0.22   -0.47 0.09   -13.66220      5.969448 
1 1 1 -1  11 15 o 215.921 2.2172 210.571 207.600 207.600 428.514  13.506  506.162  13.506  -3.71  -1.94  -0.38 -0.55  -17.98047      4.434497 
1 1 1 -1  11 16 o 340.786 2.9862 332.131 282.000 282.000 1190.81  28.778  1135.31  28.778  0.19   -0.90  0.19  0.08   8.143402       5.972434 
1 1 1 -1  11 17 o 296.893 2.6670 289.071 333.900 333.900 959.015  22.335  809.019  22.335  5.22   -2.56  -0.48 0.61   25.26105       5.333929 
1 1 1 -1  11 18 o 76.350  1.6585 60.313  39.000  39.000  56.028   3.5793  60.657   3.5793  0.38   0.31   -0.05 -0.26  -3.031601      3.316899 
1 1 1 -1  11 19 o 248.189 2.5023 241.893 225.500 225.500 630.053  17.562  603.519  17.562  -0.35  -0.36  0.00  -0.12  5.345642       5.004526 
1 1 1 -1  11 20 o 74.796  1.7171 64.118  288.200 288.200 45.433   3.5793  67.625   3.5793  0.89   -2.70  0.31  0.23   -14.83488      3.434192 
1 1 1 -1  11 21 o 135.111 1.8131 130.388 177.000 177.000 193.330  6.9200  172.332  6.9200  -2.93  0.15   -1.54 0.16   7.770905       3.626104 
1 1 1 -1  11 22 f 308.263 3.3784 300.554 52.200  52.200  982.734  29.446  923.270  29.446  0.56   0.72   0.04  -0.17  9.645020       6.756862 
1 1 1 -1  11 23 f 189.603 2.1132 183.858 34.800  34.800  334.546  11.311  386.183  11.311  1.95   1.36   -0.14 -0.37  -13.61725      4.226349 
1 1 1 -1  11 24 o 171.987 1.9330 167.165 329.900 329.900 302.380  9.4016  289.876  9.4016  0.45   -0.26  -0.13 0.22   3.635071       3.866030 
1 1 1 -1  11 25 o 231.476 2.8453 225.787 151.800 151.800 511.745  18.612  562.953  18.612  -1.41  0.76   -0.19 0.29   -11.06114      5.690533 
1 1 1 -1  11 26 o 94.477  2.0788 89.668  337.800 337.800 81.035   5.5360  98.121   5.5360  0.34   -0.14  -0.02 0.01   -9.041962      4.157621 
1 1 1 -1  11 27 o 220.695 2.4037 214.820 47.700  47.700  516.422  14.985  460.156  14.985  1.67   1.84   0.05  -0.54  12.74759       4.807316 
1 1 1 -1  11 28 o 105.493 2.3517 101.397 139.800 139.800 114.156  7.0154  108.811  7.0154  -0.38  0.32   -0.09 0.53   2.533401       4.703399 
1 1 1 -1  11 29 o 84.032  2.6413 80.046  292.200 292.200 58.796   6.2041  83.851   6.2041  0.96   -2.35  0.32  0.31   -14.90810      5.282678 
1 1 1 -1  11 30 o 143.945 2.6143 140.059 54.100  54.100  203.877  10.642  211.465  10.642  0.10   0.14   0.02  -0.07  -2.635773      5.228594 
1 1 1 -1  11 31 o 88.559  3.5321 83.790  35.800  35.800  73.066   8.8290  84.710   8.8290  0.35   0.25   -0.03 -0.09  -6.574562      7.064175 
1 1 1 -1  11 32 o 50.338  6.8735 45.363  0.0000  0.0000  25.580   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  11 33 o 56.546  6.7519 50.292  0.0000  0.0000  32.309   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  11 34 o 51.757  8.0221 45.356  0.0000  0.0000  27.250   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  11 35 o 114.037 3.2896 111.172 197.600 197.600 122.842  10.595  139.211  10.595  -0.59  -0.19  -0.13 -0.09  -7.177208      6.579217 
1 1 1 -1  11 36 o 63.228  5.5478 60.584  0.0000  0.0000  40.422   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  11 37 o 126.168 5.7684 122.976 0.0000  0.0000  161.403  14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  11 38 o 98.989  7.0871 95.151  0.0000  0.0000  100.268  14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  11 39 o 73.471  7.7623 70.387  0.0000  0.0000  55.599   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  11 40 o 47.668  13.439 43.498  0.0000  0.0000  26.057   13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  11 41 o 40.202  15.173 34.645  0.0000  0.0000  16.274   16.656  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  11 42 o 112.533 8.2910 109.685 0.0000  0.0000  132.768  18.660  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  11 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  11 44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  12 1  o 166.990 2.0669 151.674 129.400 129.400 255.658  9.7357  303.286  9.7357  -3.36  4.09   0.48  2.41   -14.26091      4.133808 
1 1 1 -1  12 2  o 249.264 2.9387 242.938 11.200  11.200  674.818  20.665  570.971  20.665  1.17   0.23   -0.07 -0.03  20.83089       5.877457 
1 1 1 -1  12 3  o 75.739  1.7105 45.435  142.700 142.700 48.297   3.6270  67.243   3.6270  -2.30  1.75   -0.23 0.85   -12.50777      3.421091 
1 1 1 -1  12 4  o 239.391 2.7134 229.887 261.400 261.400 621.606  18.326  527.303  18.326  -0.36  -2.39  0.21  -0.07  19.69637       5.426853 
1 1 1 -1  12 5  o 96.101  1.9750 87.834  306.300 306.300 75.834   5.2974  110.577  5.2974  2.24   -3.04  0.15  0.48   -18.07645      3.949941 
1 1 1 -1  12 6  o 266.780 3.8353 259.543 30.000  30.000  628.240  28.778  802.719  28.778  5.11   2.95   -0.36 -0.63  -32.70088      7.670687 
1 1 1 -1  12 7  o 226.077 3.6056 218.369 346.100 346.100 472.707  23.003  552.502  23.003  5.16   -1.27  -1.64 0.86   -17.64769      7.211178 
1 1 1 -1  12 8  o 155.807 3.5304 142.946 172.600 172.600 265.537  15.510  221.631  15.510  -1.97  0.25   -0.38 0.10   14.08997       7.060782 
1 1 1 -1  12 9  o 285.919 4.9810 279.026 181.900 181.900 867.433  40.231  773.464  40.231  -1.85  -0.06  -0.41 -0.03  16.43274       9.961961 
1 1 1 -1  12 10 o 252.957 4.2067 245.580 219.900 219.900 607.718  30.066  675.678  30.066  -1.89  -1.58  -0.15 -0.83  -13.43297      8.413491 
1 1 1 -1  12 11 o 271.635 4.0688 264.944 205.700 205.700 730.990  31.259  748.123  31.259  -0.32  -0.15  -0.19 -0.23  -3.153656      8.137658 
1 1 1 -1  12 12 o 229.536 3.5215 222.659 12.000  12.000  537.421  22.860  518.331  22.860  1.26   0.27   -1.73 -0.77  4.158310       7.043039 
1 1 1 -1  12 13 o 130.670 2.7634 125.565 38.400  38.400  172.713  10.213  169.182  10.213  0.23   0.18   -0.17 -0.71  1.351349       5.526870 
1 1 1 -1  12 14 o 314.269 4.2444 306.139 271.500 271.500 1063.10  37.654  920.359  37.654  0.08   -3.16  0.50  0.03   22.71027       8.488854 
1 1 1 -1  12 15 o 212.291 2.1862 204.128 13.400  13.400  439.777  13.124  462.446  13.124  0.52   0.12   -0.11 -0.06  -5.339096      4.372459 
1 1 1 -1  12 16 o 112.126 1.9191 107.337 41.800  41.800  86.381   5.8223  172.618  5.8223  16.15  14.44  -0.40 -3.53  -38.45568      3.838253 
1 1 1 -1  12 17 o 91.040  1.6521 86.657  77.900  77.900  59.321   4.1043  110.481  4.1043  1.54   7.18   0.64  -0.29  -28.09780      3.304218 
1 1 1 -1  12 18 o 124.349 1.6709 120.499 338.200 338.200 146.227  5.8701  163.455  5.8701  1.60   -0.64  -0.46 0.44   -6.927460      3.341887 
1 1 1 -1  12 19 o 162.607 1.9207 156.567 144.800 144.800 254.656  8.8290  274.795  8.8290  -1.46  1.03   -0.31 0.88   -6.192703      3.841410 
1 1 1 -1  12 20 o 195.718 2.2151 189.724 262.300 262.300 346.572  12.217  422.310  12.217  -0.88  -6.55  1.49  -0.41  -19.34875      4.430201 
1 1 1 -1  12 21 o 70.262  1.9692 58.363  195.700 195.700 49.204   3.9134  49.633   3.9134  -0.05  -0.01  -0.24 -0.15  -0.3056564     3.938384 
1 1 1 -1  12 22 f 165.289 2.2574 160.961 270.400 270.400 262.435  10.547  284.961  10.547  0.01   -1.13  0.37  0.01   -6.814026      4.514890 
1 1 1 -1  12 23 o 142.254 3.3296 138.192 297.300 297.300 186.649  13.363  220.056  13.363  0.64   -1.25  0.16  0.23   -11.74197      6.659260 
1 1 1 -1  12 24 o 169.143 2.3343 164.877 71.800  71.800  284.531  11.167  288.587  11.167  0.03   0.09   0.07  -0.05  -1.199142      4.668669 
1 1 1 -1  12 25 o 71.509  2.8395 64.334  310.700 310.700 46.913   5.7269  55.789   5.7269  0.52   -0.61  0.04  0.27   -6.206696      5.678989 
1 1 1 -1  12 26 o 207.627 3.2488 202.376 125.800 125.800 401.980  19.042  463.974  19.042  -0.81  1.12   0.05  0.15   -14.92911      6.497622 
1 1 1 -1  12 27 o 100.238 2.1502 90.494  54.800  54.800  88.528   6.0610  113.488  6.0610  0.68   0.97   0.04  -0.11  -12.45025      4.300403 
1 1 1 -1  12 28 o 136.385 2.4013 130.899 145.500 145.500 179.490  9.2585  193.330  9.2585  -0.50  0.34   -0.07 0.19   -5.073868      4.802670 
1 1 1 -1  12 29 o 150.844 2.5593 146.904 76.800  76.800  196.289  10.833  262.244  10.833  0.93   3.97   0.52  -0.26  -21.86192      5.118528 
1 1 1 -1  12 30 o 94.198  3.1353 87.330  133.700 133.700 87.001   8.3517  91.153   8.3517  -0.11  0.11   0.00  0.10   -2.203880      6.270611 
1 1 1 -1  12 31 o 129.196 2.5991 125.962 106.100 106.100 165.125  9.4971  169.707  9.4971  -0.03  0.12   0.07  0.04   -1.773071      5.198246 
1 1 1 -1  12 32 o 80.070  3.7388 75.949  181.000 181.000 59.560   8.4472  69.773   8.4472  -0.25  -0.00  -0.04 -0.00  -6.377518      7.477565 
1 1 1 -1  12 33 o 163.057 2.9980 158.728 242.800 242.800 214.472  13.601  325.717  13.601  -2.55  -4.96  0.30  -0.42  -34.11224      5.996100 
1 1 1 -1  12 34 o 35.020  10.718 19.992  0.0000  0.0000  12.838   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  12 35 o 75.815  5.9801 68.517  0.0000  0.0000  58.271   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  12 36 o 108.880 5.2817 106.123 0.0000  0.0000  119.978  11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  12 37 o 58.656  9.1533 52.636  0.0000  0.0000  35.841   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  12 38 o 82.920  6.9929 79.733  0.0000  0.0000  70.584   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  12 39 o 73.754  8.6061 70.462  0.0000  0.0000  56.887   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  12 40 o 84.063  7.5222 81.034  0.0000  0.0000  73.400   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  12 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  12 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  13 1  o 350.436 3.7376 341.693 276.100 276.100 1266.88  37.034  1194.30  37.034  0.09   -0.83  0.14  0.03   10.35687       7.475122 
1 1 1 -1  13 2  o 232.403 2.6646 225.878 117.100 117.100 535.226  17.515  546.059  17.515  -0.32  0.62   0.77  1.06   -2.330734      5.329210 
1 1 1 -1  13 3  f 207.591 2.5442 201.678 218.200 218.200 472.468  14.890  392.053  14.890  -5.70  -4.49  -0.46 -1.91  19.36862       5.088464 
1 1 1 -1  13 4  o 166.472 2.1520 159.298 306.400 306.400 295.078  10.118  260.096  10.118  0.42   -0.57  0.02  0.05   10.50679       4.303938 
1 1 1 -1  13 5  o 159.864 2.2625 154.692 168.900 168.900 301.569  10.118  213.708  10.118  -9.21  1.80   -1.37 0.56   27.47969       4.525085 
1 1 1 -1  13 6  o 230.703 2.6057 219.614 295.500 295.500 508.643  16.990  557.465  16.990  1.71   -3.58  1.26  1.56   -10.58107      5.211494 
1 1 1 -1  13 7  o 232.241 2.8709 226.709 84.700  84.700  557.274  18.851  523.056  18.851  0.13   1.43   0.59  -0.11  7.366928       5.741748 
1 1 1 -1  13 8  o 215.684 3.7006 209.709 275.400 275.400 459.774  22.573  472.612  22.573  0.05   -0.58  0.79  0.15   -2.976059      7.401110 
1 1 1 -1  13 9  o 394.502 6.5322 384.544 178.500 178.500 1494.15  72.827  1641.04  72.827  -1.40  0.04   -0.28 0.01   -18.61777      13.06445 
1 1 1 -1  13 10 o 481.044 7.9167 468.803 344.300 344.300 2346.54  107.713 2328.98  107.713 0.08   -0.02  -0.13 0.08   1.825470       15.83330 
1 1 1 -1  13 11 o 340.422 5.4478 331.721 115.700 115.700 1145.38  52.449  1184.51  52.449  -0.19  0.40   0.14  0.17   -5.747803      10.89553 
1 1 1 -1  13 12 o 226.501 3.7626 220.384 120.200 120.200 503.775  24.101  525.156  24.101  -0.40  0.69   0.31  0.54   -4.719727      7.525155 
1 1 1 -1  13 13 o 84.132  2.8988 75.503  30.500  30.500  63.998   6.8723  78.172   6.8723  1.30   0.77   -0.25 -0.45  -8.423653      5.797687 
1 1 1 -1  13 14 o 72.802  3.4188 64.897  52.600  52.600  44.717   6.9677  62.280   6.9677  1.21   1.59   0.14  -0.51  -12.06182      6.837677 
1 1 1 -1  13 15 o 151.002 3.1597 144.794 190.900 190.900 248.452  13.458  209.413  13.458  -0.34  -0.07  -0.01 -0.00  12.92638       6.319484 
1 1 1 -1  13 16 o 159.781 2.7797 154.184 203.100 203.100 268.257  12.551  243.536  12.551  -1.07  -0.46  -0.25 -0.26  7.735916       5.559484 
1 1 1 -1  13 17 f 126.731 1.6504 114.751 20.400  20.400  184.692  5.8701  138.400  5.8701  5.37   1.99   -0.82 -0.71  18.26399       3.300879 
1 1 1 -1  13 18 o 280.470 2.8469 273.476 89.500  89.500  816.368  22.573  760.722  22.573  0.01   1.27   0.27  -0.00  9.920197       5.693778 
1 1 1 -1  13 19 o 153.132 1.8596 148.755 251.200 251.200 209.604  8.0176  261.242  8.0176  -1.55  -4.55  0.76  -0.58  -16.86043      3.719122 
1 1 1 -1  13 20 o 157.393 1.9740 153.093 76.300  76.300  259.094  8.7812  237.141  8.7812  0.53   2.19   1.13  -0.59  6.973953       3.947970 
1 1 1 -1  13 21 o 182.163 2.1453 176.548 329.800 329.800 277.134  10.929  392.435  10.929  9.02   -5.24  -0.70 1.22   -31.64777      4.290606 
1 1 1 -1  13 22 o 104.546 1.8739 99.037  205.300 205.300 103.991  5.5360  114.967  5.5360  -0.39  -0.19  -0.05 -0.06  -5.249641      3.747881 
1 1 1 -1  13 23 o 212.274 2.4733 207.184 40.400  40.400  434.862  14.842  468.269  14.842  1.60   1.36   -0.16 -1.02  -7.868790      4.946629 
1 1 1 -1  13 24 o 182.906 3.5470 178.502 105.100 105.100 302.475  18.278  370.816  18.278  -0.94  3.47   0.67  0.39   -18.68193      7.094012 
1 1 1 -1  13 25 o 152.320 2.8630 147.981 113.600 113.600 205.023  12.265  261.957  12.265  -2.10  4.80   0.88  0.95   -18.68927      5.726019 
1 1 1 -1  13 26 o 109.127 2.5690 103.240 99.500  99.500  113.536  7.9222  125.276  7.9222  -0.14  0.81   0.38  0.13   -5.379128      5.138021 
1 1 1 -1  13 27 o 171.619 2.6865 167.571 350.300 350.300 310.063  13.029  280.904  13.029  1.62   -0.28  -0.62 0.22   8.495392       5.373020 
1 1 1 -1  13 28 o 65.166  4.1016 59.280  111.800 111.800 46.340   7.5404  39.277   7.5404  -0.14  0.34   0.09  0.09   5.419373       8.203251 
1 1 1 -1  13 29 o 64.638  4.4246 59.831  76.200  76.200  45.911   8.0654  38.513   8.0654  0.13   0.53   0.24  -0.13  5.722069       8.849122 
1 1 1 -1  13 30 o 173.239 2.4968 168.706 287.300 287.300 266.396  12.170  337.791  12.170  0.99   -3.16  0.35  0.24   -20.60593      4.993689 
1 1 1 -1  13 31 o 79.907  3.3998 74.670  304.100 304.100 63.664   7.6836  64.857   7.6836  0.05   -0.08  0.13  0.31   -0.7465591     6.799537 
1 1 1 -1  13 32 o 25.741  9.5214 19.238  0.0000  0.0000  5.4405   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  13 33 o 81.799  3.8001 77.032  343.300 343.300 63.855   8.7812  71.491   8.7812  0.26   -0.08  -0.07 0.05   -4.667458      7.600170 
1 1 1 -1  13 34 o 32.219  10.449 26.943  0.0000  0.0000  10.642   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  13 35 f 66.866  5.9239 63.154  0.0000  0.0000  45.433   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  13 36 o 29.415  11.147 24.903  0.0000  0.0000  7.0632   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  13 37 o 79.033  7.9708 76.115  0.0000  0.0000  64.857   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  13 38 o 44.410  11.630 23.784  0.0000  0.0000  22.239   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  13 39 o 104.420 7.9297 99.711  0.0000  0.0000  113.679  16.560  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  13 40 o 65.300  12.433 62.693  0.0000  0.0000  48.917   15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  13 41 o 125.432 10.083 122.255 0.0000  0.0000  170.184  25.294  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  14 1  o 173.322 2.2776 167.595 253.300 253.300 332.923  11.120  270.071  11.120  -2.55  -8.47  2.52  -1.67  18.13181       4.555219 
1 1 1 -1  14 2  f 147.407 2.0604 141.545 312.600 312.600 216.286  8.5903  218.624  8.5903  0.14   -0.15  0.06  0.75   -0.7931976     4.120791 
1 1 1 -1  14 3  o 225.571 2.7078 219.791 317.800 317.800 506.973  17.276  512.032  17.276  0.07   -0.06  -0.01 0.10   -1.121323      5.415660 
1 1 1 -1  14 4  o 337.844 3.6375 329.230 93.900  93.900  1184.37  34.743  1104.72  34.743  -0.11  1.66   0.41  0.06   11.78821       7.275051 
1 1 1 -1  14 5  o 282.808 3.0687 275.819 263.800 263.800 767.594  24.530  835.649  24.530  -0.45  -4.17  2.01  -0.44  -12.03195      6.137465 
1 1 1 -1  14 6  o 400.366 4.5833 390.226 10.300  10.300  1668.15  51.876  1552.42  51.876  0.18   0.03   -0.00 -0.00  14.45316       9.166585 
1 1 1 -1  14 7  o 258.954 3.0539 252.434 91.500  91.500  714.334  22.335  630.769  22.335  -0.04  1.45   0.14  0.01   16.13509       6.107707 
1 1 1 -1  14 8  o 159.669 3.2471 154.841 92.800  92.800  229.457  14.604  283.004  14.604  -0.16  3.20   0.65  0.06   -16.76793      6.494115 
1 1 1 -1  14 9  o 66.156  2.3732 61.341  90.400  90.400  42.236   4.4383  45.433   4.4383  -0.00  0.75   1.26  0.02   -2.416656      4.746307 
1 1 1 -1  14 10 o 318.285 5.6962 310.324 117.200 117.200 984.596  51.256  1056.56  51.256  -0.44  0.86   0.17  0.24   -11.30557      11.39244 
1 1 1 -1  14 11 o 277.451 7.3104 270.424 0.0000  0.0000  774.371  40.565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  14 12 o 231.303 4.8804 225.481 155.400 155.400 531.694  31.927  544.245  31.927  -0.14  0.06   -0.07 0.08   -2.713226      9.760898 
1 1 1 -1  14 13 f 109.785 4.3337 104.477 259.600 259.600 96.259   13.220  148.708  13.220  -0.44  -2.41  0.27  -0.10  -23.88705      8.667329 
1 1 1 -1  14 14 o 165.561 3.2922 159.406 159.300 159.300 279.663  15.415  270.118  15.415  -0.18  0.07   -0.06 0.05   2.882568       6.584409 
1 1 1 -1  14 15 o 104.404 3.9075 93.117  108.400 108.400 125.276  11.454  94.685   11.454  -0.81  2.42   0.57  0.43   14.65038       7.814955 
1 1 1 -1  14 16 f 25.809  5.7446 11.777  140.500 140.500 7.8745   4.7247  5.2974   4.7247  -0.23  0.19   -0.05 0.27   3.731030       11.48916 
1 1 1 -1  14 17 o 75.637  3.7520 66.901  308.700 308.700 54.310   8.0176  60.657   8.0176  0.14   -0.17  0.01  0.06   -4.195885      7.504091 
1 1 1 -1  14 18 o 53.604  2.0960 47.823  281.300 281.300 21.953   3.1021  36.509   3.1021  0.80   -4.01  1.06  0.44   -13.57711      4.191917 
1 1 1 -1  14 19 o 76.834  1.7357 72.012  101.000 101.000 56.983   3.7702  61.230   3.7702  -0.15  0.75   0.81  0.33   -2.764038      3.471408 
1 1 1 -1  14 20 o 247.519 2.6393 241.179 234.700 234.700 592.685  18.469  635.494  18.469  -0.46  -0.65  0.04  -0.12  -8.647507      5.278662 
1 1 1 -1  14 21 o 185.773 2.1755 180.444 273.800 273.800 372.439  11.406  319.751  11.406  0.35   -5.34  1.85  0.24   14.18060       4.350988 
1 1 1 -1  14 22 o 145.336 2.1472 141.062 104.200 104.200 163.932  8.6381  265.155  8.6381  -2.45  9.67   0.93  0.51   -34.82362      4.294376 
1 1 1 -1  14 23 o 29.722  4.4567 12.717  279.100 279.100 15.033   3.8657  3.7225   3.8657  0.20   -1.25  0.13  0.04   17.94689       8.913384 
1 1 1 -1  14 24 o 67.154  2.7167 57.943  112.200 112.200 42.761   5.1542  47.724   5.1542  -0.27  0.67   0.49  0.48   -3.695450      5.433320 
1 1 1 -1  14 25 o 237.089 4.0790 231.252 254.100 254.100 524.917  27.298  607.575  27.298  -0.63  -2.23  0.40  -0.25  -17.43192      8.158095 
1 1 1 -1  14 26 o 155.031 2.5915 151.203 241.100 241.100 232.559  11.358  249.549  11.358  -0.29  -0.52  0.11  -0.17  -5.479477      5.183047 
1 1 1 -1  14 27 o 140.125 2.6974 137.020 95.600  95.600  198.818  10.690  195.144  10.690  -0.03  0.35   1.23  0.24   1.311249       5.394722 
1 1 1 -1  14 28 o 77.146  3.1783 73.909  294.500 294.500 44.145   6.7291  77.838   6.7291  1.50   -3.28  0.36  0.42   -21.83716      6.356524 
1 1 1 -1  14 29 o 105.964 3.3141 102.290 346.900 346.900 99.839   9.8789  126.898  9.8789  1.62   -0.38  -0.33 0.16   -12.76823      6.628255 
1 1 1 -1  14 30 o 121.271 3.4386 117.913 189.200 189.200 164.982  11.740  132.243  11.740  -1.33  -0.22  -0.21 -0.07  13.49811       6.877301 
1 1 1 -1  14 31 o 123.388 3.2417 120.324 237.900 237.900 157.299  11.311  149.567  11.311  -0.22  -0.36  0.16  -0.34  3.132927       6.483406 
1 1 1 -1  14 32 o 72.229  7.4002 68.909  0.0000  0.0000  53.356   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  14 33 o 136.152 5.5733 132.704 0.0000  0.0000  187.937  15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  14 34 o 94.589  8.5016 91.099  0.0000  0.0000  92.680   16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  14 35 o 75.885  6.1632 71.979  0.0000  0.0000  58.844   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  14 36 o 93.461  5.9744 89.672  0.0000  0.0000  89.292   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  14 37 o 45.271  11.639 36.815  0.0000  0.0000  23.194   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  14 38 o 70.460  9.2454 66.898  0.0000  0.0000  52.783   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  14 39 o 80.998  9.8986 77.153  0.0000  0.0000  70.679   16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  14 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  15 1  o 162.049 2.1668 155.807 345.300 345.300 253.701  9.9266  272.218  9.9266  0.73   -0.19  -0.20 0.11   -5.713379      4.333529 
1 1 1 -1  15 2  o 58.377  1.8728 46.163  347.900 347.900 40.565   3.0543  28.205   3.0543  1.09   -0.23  -0.12 0.05   10.58687       3.745642 
1 1 1 -1  15 3  o 148.297 2.2025 143.740 180.200 180.200 240.291  9.2107  200.918  9.2107  -2.94  -0.01  -0.65 -0.00  13.27483       4.405063 
1 1 1 -1  15 4  o 188.768 2.4529 184.328 341.300 341.300 379.836  13.076  334.546  13.076  2.02   -0.68  -0.36 0.27   11.99623       4.905710 
1 1 1 -1  15 5  o 73.998  2.0844 67.788  5.8000  5.8000  48.965   4.3429  60.991   4.3429  1.26   0.13   -0.30 -0.06  -8.126183      4.168769 
1 1 1 -1  15 6  o 93.727  2.0433 86.642  100.300 100.300 78.649   5.3928  97.739   5.3928  -0.15  0.81   0.08  0.03   -10.18366      4.086593 
1 1 1 -1  15 7  o 158.653 2.6679 154.486 314.900 314.900 276.704  11.931  228.742  11.931  1.22   -1.23  0.00  0.20   15.11557       5.335711 
1 1 1 -1  15 8  o 101.894 2.2861 96.894  113.800 113.800 100.650  6.5859  107.331  6.5859  -0.16  0.36   0.13  0.14   -3.278587      4.572154 
1 1 1 -1  15 9  o 140.683 2.5548 129.814 333.500 333.500 201.061  10.165  195.478  10.165  0.41   -0.20  -0.47 0.62   1.984512       5.109677 
1 1 1 -1  15 10 o 118.573 2.5077 110.795 179.300 179.300 132.721  8.3994  149.186  8.3994  -1.04  0.01   -0.33 0.01   -6.942924      5.015448 
1 1 1 -1  15 11 o 83.497  2.5062 72.434  286.100 286.100 68.341   5.9178  71.348   5.9178  0.05   -0.16  0.10  0.07   -1.800438      5.012437 
1 1 1 -1  15 12 o 132.171 2.5410 114.183 96.500  96.500  179.061  9.4971  170.995  9.4971  -0.07  0.60   0.56  0.13   3.051117       5.081904 
1 1 1 -1  15 13 o 150.007 4.1871 145.380 319.500 319.500 180.922  17.467  276.418  17.467  4.91   -4.20  -0.17 1.05   -31.83046      8.374114 
1 1 1 -1  15 14 o 297.377 5.4737 289.911 327.400 327.400 817.323  45.911  970.374  45.911  2.50   -1.60  -0.21 0.46   -25.73349      10.94737 
1 1 1 -1  15 15 o 52.475  6.8664 46.981  0.0000  0.0000  27.728   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  15 16 o 237.109 4.2918 231.239 35.700  35.700  553.265  28.778  577.318  28.778  0.47   0.34   -0.11 -0.33  -5.072128      8.583525 
1 1 1 -1  15 17 o 117.617 4.3719 112.614 139.900 139.900 115.110  14.365  165.364  14.365  -3.16  2.66   -0.18 1.01   -21.36316      8.743775 
1 1 1 -1  15 18 o 101.454 4.1779 95.503  288.000 288.000 108.381  11.979  98.646   11.979  0.21   -0.65  0.42  0.31   4.798088       8.355843 
1 1 1 -1  15 19 o 45.638  5.8008 41.530  319.200 319.200 39.659   7.2063  7.1586   7.2063  2.43   -2.10  -0.05 0.36   34.35159       11.60157 
1 1 1 -1  15 20 o 130.899 2.1597 124.056 160.500 160.500 155.962  7.9699  187.985  7.9699  -2.30  0.81   -0.40 0.33   -12.23189      4.319419 
1 1 1 -1  15 21 o 40.557  4.0852 25.248  326.700 326.700 15.367   4.6770  17.753   4.6770  0.20   -0.13  -0.07 0.16   -2.941811      8.170398 
1 1 1 -1  15 22 o 72.737  2.8997 67.496  225.800 225.800 52.783   5.9655  53.356   5.9655  -0.03  -0.03  0.01  -0.28  -0.3936768     5.799374 
1 1 1 -1  15 23 o 140.358 2.5393 136.439 316.500 316.500 173.620  10.022  222.871  10.022  3.00   -2.85  -0.05 0.93   -17.54488      5.078686 
1 1 1 -1  15 24 o 114.338 2.6805 110.233 273.600 273.600 118.738  8.6381  144.127  8.6381  0.07   -1.05  0.15  0.02   -11.10270      5.361013 
1 1 1 -1  15 25 o 29.080  7.7391 21.659  0.0000  0.0000  8.8767   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  15 26 o 101.232 5.0915 98.452  0.0000  0.0000  103.179  10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  15 27 o 48.571  5.7480 42.741  0.0000  0.0000  23.814   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  15 28 o 44.552  7.1771 34.391  0.0000  0.0000  20.187   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  15 29 o 31.484  9.1078 19.233  0.0000  0.0000  10.452   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  15 30 o 80.098  5.2730 77.172  0.0000  0.0000  64.905   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  15 31 o 124.836 4.6449 121.677 0.0000  0.0000  157.346  11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  15 32 o 21.235  9.4985 9.1635  0.0000  0.0000  -2.9589  8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  15 33 o 27.748  11.517 22.384  0.0000  0.0000  3.2452   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  15 34 o 70.159  9.2511 65.885  0.0000  0.0000  51.828   12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  15 35 o 33.151  13.391 25.243  0.0000  0.0000  7.7790   13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  15 36 f 37.340  15.018 30.284  0.0000  0.0000  11.358   17.181  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  15 37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  15 38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  16 1  o 116.499 1.9932 114.034 240.300 240.300 151.142  6.5382  121.410  6.5382  -3.47  -6.07  1.87  -3.18  12.76063       3.986339 
1 1 1 -1  16 2  o 128.326 2.0646 119.180 320.300 320.300 161.689  7.4927  168.084  7.4927  0.05   -0.04  -0.00 0.01   -2.491707      4.129225 
1 1 1 -1  16 3  o 82.536  2.0819 72.588  81.000  81.000  58.462   4.8201  78.697   4.8201  0.14   0.88   0.06  -0.02  -12.25826      4.163852 
1 1 1 -1  16 4  o 285.858 3.4077 278.569 9.7000  9.7000  852.066  27.537  788.259  27.537  1.33   0.23   -0.28 -0.10  11.16064       6.815483 
1 1 1 -1  16 5  o 278.422 3.3878 271.021 233.500 233.500 724.404  26.630  833.024  26.630  -2.58  -3.49  0.29  -0.94  -19.50641      6.775688 
1 1 1 -1  16 6  o 251.426 2.9461 245.187 163.800 163.800 630.960  20.951  636.591  20.951  -0.12  0.03   -0.18 0.11   -1.119919      5.892238 
1 1 1 -1  16 7  o 242.965 4.6539 236.834 51.000  51.000  608.148  31.975  580.277  31.975  0.29   0.36   0.04  -0.19  5.735596       9.307753 
1 1 1 -1  16 8  o 238.626 3.4935 232.582 192.700 192.700 582.234  23.576  560.853  23.576  -0.26  -0.06  -0.07 -0.03  4.479889       6.986963 
1 1 1 -1  16 9  o 68.557  2.6135 56.843  26.500  26.500  43.906   5.0588  50.397   5.0588  0.26   0.13   -0.03 -0.04  -4.733612      5.226988 
1 1 1 -1  16 10 o 42.557  3.3408 35.992  328.000 328.000 16.560   4.0088  19.853   4.0088  0.53   -0.33  -0.22 0.46   -3.868927      6.681628 
1 1 1 -1  16 11 o 98.706  2.9157 92.434  161.400 161.400 118.213  8.0176  79.079   8.0176  -1.59  0.54   -0.10 0.07   19.82338       5.831337 
1 1 1 -1  16 12 o 54.054  3.6156 44.826  343.800 343.800 23.623   5.4405  35.650   5.4405  0.91   -0.27  -0.13 0.08   -11.12444      7.231159 
1 1 1 -1  16 13 o 146.251 2.8734 140.423 128.800 128.800 219.960  11.883  208.936  11.883  -0.07  0.09   0.00  0.01   3.768951       5.746861 
1 1 1 -1  16 14 o 45.707  5.0905 36.002  93.000  93.000  18.899   6.3950  23.957   6.3950  -0.03  0.65   0.37  0.04   -6.168770      10.18109 
1 1 1 -1  16 15 o 264.250 3.9781 257.513 304.900 304.900 706.603  29.732  696.963  29.732  0.09   -0.13  0.06  0.16   1.824066       7.956152 
1 1 1 -1  16 16 o 215.064 4.8768 209.820 125.800 125.800 442.879  29.637  489.840  29.637  -0.72  1.00   0.13  0.39   -10.91779      9.753612 
1 1 1 -1  16 17 o 99.432  5.0397 90.635  0.0000  0.0000  99.266   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  16 18 o 51.399  2.0891 39.318  0.0000  0.0000  26.439   2.1476  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  16 19 o 93.691  4.1869 85.502  300.400 300.400 81.895   11.072  95.019   11.072  0.08   -0.14  0.01  0.01   -7.003975      8.373847 
1 1 1 -1  16 20 o 89.553  4.6442 82.987  270.600 270.600 64.093   11.549  99.552   11.549  0.03   -3.22  0.84  0.02   -19.79787      9.288307 
1 1 1 -1  16 21 o 90.511  4.1918 86.882  0.0000  0.0000  82.229   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  16 22 o 29.802  8.8745 21.874  0.0000  0.0000  9.1630   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  16 23 o 24.807  6.6115 16.831  0.0000  0.0000  6.4428   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  16 24 o 62.867  4.0881 54.138  77.400  77.400  24.005   6.7291  59.703   6.7291  0.87   3.89   0.48  -0.23  -28.39151      8.176149 
1 1 1 -1  16 25 o 124.275 2.6723 121.062 189.500 189.500 139.259  9.3539  171.854  9.3539  -1.11  -0.19  -0.12 -0.04  -13.11423      5.344512 
1 1 1 -1  16 26 o 27.953  7.2729 19.440  0.0000  0.0000  8.2563   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  16 27 o 50.509  4.5826 32.466  0.0000  0.0000  25.723   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  16 28 o 187.404 3.5851 182.665 40.900  40.900  367.523  18.994  342.850  18.994  0.22   0.19   -0.01 -0.04  6.582932       7.170159 
1 1 1 -1  16 29 o 28.596  8.7208 24.050  0.0000  0.0000  8.5426   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  16 30 o 89.737  5.6639 87.466  0.0000  0.0000  81.799   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  16 31 o 70.922  6.4936 67.736  0.0000  0.0000  51.542   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  16 32 f 49.674  8.2623 45.339  0.0000  0.0000  25.723   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  16 33 o 51.135  7.8396 47.582  0.0000  0.0000  27.250   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  16 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  16 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  16 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  17 1  o 90.873  2.2478 81.093  95.800  95.800  95.830   5.7269  70.536   5.7269  -0.07  0.64   0.03  0.01   13.91715       4.495672 
1 1 1 -1  17 2  o 90.688  2.1635 85.661  19.400  19.400  89.149   5.5360  75.834   5.5360  2.24   0.79   -1.06 -0.86  7.341095       4.327100 
1 1 1 -1  17 3  o 94.414  2.3077 87.800  254.000 254.000 84.710   6.1564  93.969   6.1564  -0.29  -1.01  0.53  -0.33  -4.903122      4.615464 
1 1 1 -1  17 4  o 62.990  2.5843 58.010  197.100 197.100 32.118   4.5338  48.201   4.5338  -3.33  -1.03  -0.93 -0.63  -12.76642      5.168675 
1 1 1 -1  17 5  o 220.106 2.8464 214.706 101.900 101.900 508.500  17.706  463.258  17.706  -0.37  1.76   0.46  0.20   10.27742       5.692727 
1 1 1 -1  17 6  o 201.448 2.8190 196.415 184.400 184.400 434.241  16.035  380.170  16.035  -1.49  -0.11  -0.20 -0.03  13.42070       5.637965 
1 1 1 -1  17 7  o 289.332 3.9540 282.022 336.200 336.200 836.365  32.357  845.671  32.357  0.07   -0.03  -0.04 0.05   -1.608215      7.907902 
1 1 1 -1  17 8  o 79.503  2.6868 69.756  210.900 210.900 70.632   6.0132  56.458   6.0132  -1.81  -1.08  -0.41 -0.77  8.914146       5.373503 
1 1 1 -1  17 9  o 186.545 4.5787 181.772 97.900  97.900  323.092  24.101  378.643  24.101  -0.13  0.95   0.12  0.03   -14.88940      9.157323 
1 1 1 -1  17 10 o 87.124  2.9288 82.744  287.400 287.400 87.717   7.1586  65.334   7.1586  0.48   -1.52  0.21  0.15   12.84531       5.857622 
1 1 1 -1  17 11 o 97.298  3.2395 90.962  276.600 276.600 114.920  8.7812  76.931   8.7812  0.21   -1.83  0.16  0.04   19.52174       6.478963 
1 1 1 -1  17 12 o 133.170 3.0169 129.101 178.500 178.500 171.759  11.358  184.072  11.358  -0.55  0.01   -0.27 0.01   -4.622955      6.033762 
1 1 1 -1  17 13 o 123.444 3.2029 118.308 188.800 188.800 162.357  11.167  143.793  11.167  -0.23  -0.04  -0.02 -0.01  7.519455       6.405769 
1 1 1 -1  17 14 o 146.328 3.3361 142.225 77.000  77.000  226.689  13.792  203.591  13.792  0.15   0.63   0.13  -0.06  7.892685       6.672157 
1 1 1 -1  17 15 f 176.547 3.4156 172.053 37.900  37.900  329.869  17.038  296.605  17.038  0.40   0.31   -0.02 -0.06  9.420624       6.831145 
1 1 1 -1  17 16 o 161.094 3.3213 156.841 303.400 303.400 253.128  15.129  268.257  15.129  0.28   -0.43  0.10  0.23   -4.695557      6.642642 
1 1 1 -1  17 17 o 255.139 4.0825 248.611 13.400  13.400  722.352  29.350  591.922  29.350  2.05   0.49   -0.16 -0.08  25.56056       8.165008 
1 1 1 -1  17 18 o 87.314  3.8541 82.982  146.800 146.800 82.706   9.4971  71.013   9.4971  -0.42  0.27   -0.06 0.13   6.695618       7.708164 
1 1 1 -1  17 19 o 68.339  4.7138 55.287  0.0000  0.0000  46.960   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  17 20 o 55.227  11.407 50.660  0.0000  0.0000  32.643   12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  17 21 o 74.070  2.7061 69.196  0.0000  0.0000  54.978   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  17 22 o 72.102  3.2433 67.893  0.0000  0.0000  52.162   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  17 23 o 63.461  9.6635 58.757  0.0000  0.0000  41.615   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  17 24 o 166.599 4.8412 162.379 0.0000  0.0000  280.093  16.131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  17 25 o 45.375  4.4174 30.494  0.0000  0.0000  20.760   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  17 26 o 119.212 2.8840 116.183 112.700 112.700 157.728  9.6880  129.332  9.6880  -0.23  0.55   0.03  0.03   11.90976       5.767972 
1 1 1 -1  17 27 o 27.640  7.5560 9.3387  0.0000  0.0000  8.1131   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  17 28 f 50.045  4.7204 45.991  0.0000  0.0000  25.341   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  17 29 o 41.263  14.612 30.494  0.0000  0.0000  18.135   15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  17 30 o 31.099  13.388 21.497  0.0000  0.0000  2.0999   15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  17 31 o 103.945 9.3203 101.313 0.0000  0.0000  114.395  19.376  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  17 32 o 81.103  10.710 77.560  0.0000  0.0000  71.348   17.372  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  17 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  17 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  18 1  o 64.717  2.4771 58.867  223.100 223.100 42.665   4.5338  41.281   4.5338  -0.02  -0.02  -0.00 -0.01  1.069267       4.954176 
1 1 1 -1  18 2  o 225.767 2.9229 219.927 224.200 224.200 498.048  18.660  524.535  18.660  -0.72  -0.70  -0.02 -0.55  -5.865952      5.845858 
1 1 1 -1  18 3  o 77.843  2.4713 68.910  270.800 270.800 59.751   5.4405  61.707   5.4405  0.00   -0.09  0.08  0.00   -1.256828      4.942540 
1 1 1 -1  18 4  o 144.969 2.6655 141.335 145.900 145.900 207.934  10.929  213.470  10.929  -0.11  0.07   -0.03 0.07   -1.909378      5.331047 
1 1 1 -1  18 5  o 173.548 2.7226 169.106 102.800 102.800 307.104  13.363  296.939  13.363  -0.04  0.19   0.07  0.03   2.928635       5.445107 
1 1 1 -1  18 6  o 157.803 3.1530 153.586 254.800 254.800 272.648  14.031  228.169  14.031  -0.64  -2.37  0.53  -0.31  14.09319       6.306023 
1 1 1 -1  18 7  o 135.835 3.0442 129.871 269.300 269.300 190.467  11.692  179.872  11.692  -0.01  -0.42  0.23  -0.01  3.899841       6.088497 
1 1 1 -1  18 8  o 229.250 3.5496 223.314 60.000  60.000  507.784  23.003  548.541  23.003  0.50   0.87   0.15  -0.26  -8.889084      7.099124 
1 1 1 -1  18 9  o 77.439  3.2220 73.858  288.300 288.300 85.187   6.6814  39.516   6.6814  1.26   -3.81  0.31  0.23   29.48907       6.444098 
1 1 1 -1  18 10 o 144.037 3.1320 140.334 282.800 282.800 195.907  12.742  221.010  12.742  0.23   -1.00  0.25  0.12   -8.714035      6.264068 
1 1 1 -1  18 11 o 243.655 4.1103 237.493 45.000  45.000  648.284  28.253  549.400  28.253  0.81   0.81   -0.00 -0.09  20.29189       8.220515 
1 1 1 -1  18 12 o 57.907  4.3273 47.318  95.200  95.200  39.563   7.0154  28.491   7.0154  -0.10  1.12   0.39  0.07   9.560101       8.654673 
1 1 1 -1  18 13 o 89.851  3.3106 85.255  87.600  87.600  100.221  8.2563  64.046   8.2563  0.12   2.73   0.39  -0.03  20.13056       6.621253 
1 1 1 -1  18 14 f 188.625 3.6550 183.858 234.700 234.700 380.743  19.471  336.168  19.471  -0.24  -0.33  0.01  -0.03  11.81558       7.310088 
1 1 1 -1  18 15 o 185.937 3.9117 181.217 134.300 134.300 355.306  20.569  341.752  20.569  -0.08  0.08   0.00  0.02   3.644684       7.823410 
1 1 1 -1  18 16 o 84.648  4.0227 81.579  277.000 277.000 83.803   9.5448  61.612   9.5448  0.16   -1.32  0.27  0.07   13.10826       8.045379 
1 1 1 -1  18 17 o 124.634 3.7378 121.460 257.400 257.400 161.403  13.172  151.858  13.172  -0.05  -0.21  0.07  -0.03  3.829132       7.475654 
1 1 1 -1  18 18 o 48.978  7.6491 45.277  0.0000  0.0000  24.435   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  18 19 o 102.656 4.0175 99.645  255.500 255.500 120.121  11.597  93.826   11.597  -0.13  -0.50  0.04  -0.02  12.80781       8.034913 
1 1 1 -1  18 20 o 23.124  9.6715 18.951  0.0000  0.0000  1.3363   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  18 21 o 151.076 4.8648 147.251 0.0000  0.0000  230.460  14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  18 22 o 28.653  10.686 23.561  0.0000  0.0000  6.8723   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  18 23 o 137.647 4.7673 134.162 0.0000  0.0000  191.469  13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  18 24 o 79.105  5.9123 76.463  0.0000  0.0000  63.664   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  18 25 o 91.272  8.7321 88.126  0.0000  0.0000  86.667   15.940  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  18 26 o 114.799 8.0026 111.892 0.0000  0.0000  136.920  18.374  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  18 27 o 40.820  13.305 36.672  0.0000  0.0000  18.469   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  18 28 o 28.785  11.811 25.267  0.0000  0.0000  4.5815   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  18 29 o 47.183  12.854 43.241  0.0000  0.0000  25.676   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  18 30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  18 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  18 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  19 1  o 247.806 4.6394 241.536 349.000 349.000 643.416  32.500  597.219  32.500  0.22   -0.04  -0.02 0.01   9.321198       9.278732 
1 1 1 -1  19 2  o 89.809  2.5861 84.739  159.500 159.500 72.111   6.5382  90.199   6.5382  -1.96  0.73   -0.56 0.48   -10.06998      5.172182 
1 1 1 -1  19 3  o 125.614 2.6999 121.754 97.300  97.300  157.680  9.5925  158.969  9.5925  -0.00  0.03   0.06  0.02   -0.5128937     5.399858 
1 1 1 -1  19 4  o 48.674  2.7999 42.724  295.000 295.000 29.875   3.7702  18.374   3.7702  0.84   -1.80  0.33  0.39   11.81483       5.599804 
1 1 1 -1  19 5  o 114.283 2.7073 109.726 31.800  31.800  121.696  8.7335  140.786  8.7335  0.49   0.30   -0.04 -0.07  -8.351921      5.414553 
1 1 1 -1  19 6  o 185.612 3.4645 180.895 208.900 208.900 356.308  18.183  336.980  18.183  -0.74  -0.41  -0.31 -0.50  5.206619       6.928975 
1 1 1 -1  19 7  o 64.013  3.5375 57.185  283.600 283.600 38.657   6.3950  43.906   6.3950  0.03   -0.14  0.02  0.01   -4.100452      7.075026 
1 1 1 -1  19 8  o 94.877  3.4701 75.843  168.500 168.500 94.351   9.3062  86.906   9.3062  -0.48  0.10   -0.33 0.14   3.923492       6.940272 
1 1 1 -1  19 9  o 191.425 3.4938 186.500 51.000  51.000  404.891  18.851  334.498  18.851  1.10   1.36   0.04  -0.20  18.38663       6.987553 
1 1 1 -1  19 10 o 182.010 3.4580 177.464 237.300 237.300 329.821  17.801  337.171  17.801  -0.10  -0.15  0.07  -0.16  -2.018997      6.916034 
1 1 1 -1  19 11 o 136.386 3.2618 132.938 83.800  83.800  202.589  12.551  172.332  12.551  0.05   0.43   0.03  -0.01  11.09241       6.523568 
1 1 1 -1  19 12 o 139.291 3.3948 135.777 18.000  18.000  217.145  13.315  174.766  13.315  1.55   0.50   -0.20 -0.15  15.21242       6.789658 
1 1 1 -1  19 13 o 97.520  3.6892 94.244  32.700  32.700  91.010   10.165  101.032  10.165  0.35   0.23   -0.07 -0.14  -5.138474      7.378392 
1 1 1 -1  19 14 o 55.821  6.2839 49.419  0.0000  0.0000  31.593   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  19 15 o 17.098  7.9201 3.0338  0.0000  0.0000  -5.2496  6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  19 16 o 79.055  5.2822 76.019  0.0000  0.0000  63.187   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  19 17 o 111.394 4.4771 108.573 0.0000  0.0000  125.132  9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  19 18 o 90.655  4.8958 87.895  0.0000  0.0000  83.040   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  19 19 o 17.098  8.1733 7.8295  0.0000  0.0000  -10.0221 7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  19 20 o 132.658 4.8027 129.300 0.0000  0.0000  178.011  12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  19 21 o 58.992  7.3618 51.604  0.0000  0.0000  35.745   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  19 22 o 38.528  11.331 34.338  0.0000  0.0000  16.322   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  19 23 f 105.265 5.6218 102.600 0.0000  0.0000  112.963  11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  19 24 f 158.218 5.8366 154.212 0.0000  0.0000  255.896  18.469  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  19 25 o 64.542  8.6144 61.200  0.0000  0.0000  43.763   11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  19 26 o 102.255 6.3240 99.666  0.0000  0.0000  107.475  12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  19 27 o 73.885  8.4939 70.957  0.0000  0.0000  57.698   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  19 28 o 38.049  13.210 28.569  0.0000  0.0000  15.892   12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  19 29 o 92.874  6.8343 88.948  0.0000  0.0000  89.626   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  20 1  f 148.658 3.5464 144.619 267.700 267.700 236.807  14.890  209.365  14.890  -0.05  -1.28  0.44  -0.03  9.229645       7.092759 
1 1 1 -1  20 2  o 110.428 3.4701 107.265 107.100 107.100 118.690  10.833  127.280  10.833  -0.10  0.32   0.14  0.10   -3.889549      6.940156 
1 1 1 -1  20 3  o 75.279  3.2604 71.477  8.0000  8.0000  48.154   6.8723  66.766   6.8723  0.90   0.13   -0.11 -0.03  -12.36224      6.520892 
1 1 1 -1  20 4  o 144.275 3.3450 140.671 219.800 219.800 212.658  13.649  206.932  13.649  -0.12  -0.10  -0.02 -0.12  1.984711       6.690037 
1 1 1 -1  20 5  o 134.344 3.2441 130.767 299.200 299.200 161.546  12.265  203.305  12.265  1.15   -2.05  0.25  0.41   -15.54165      6.488110 
1 1 1 -1  20 6  o 60.626  3.4792 55.377  189.200 189.200 45.099   5.8701  29.828   5.8701  -0.67  -0.11  -0.06 -0.02  12.59499       6.958409 
1 1 1 -1  20 7  o 145.067 3.3178 141.389 64.400  64.400  222.490  13.601  202.064  13.601  0.12   0.26   0.02  -0.03  7.040161       6.635633 
1 1 1 -1  20 8  o 106.479 3.4327 103.769 61.900  61.900  124.560  10.308  104.659  10.308  0.18   0.34   0.02  -0.03  9.344994       6.865410 
1 1 1 -1  20 9  o 53.870  3.6337 49.379  135.400 135.400 28.825   5.5360  29.828   5.5360  -0.08  0.07   -0.00 0.30   -0.9302025     7.267412 
1 1 1 -1  20 10 o 72.591  4.4048 66.958  0.0000  0.0000  53.117   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  20 11 o 107.067 3.4527 103.540 318.800 318.800 119.644  10.452  112.008  10.452  0.21   -0.18  -0.02 0.13   3.565910       6.905421 
1 1 1 -1  20 12 o 38.635  7.6212 34.580  0.0000  0.0000  15.797   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  20 13 o 179.203 4.3542 174.664 0.0000  0.0000  323.856  15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  20 14 o 117.670 4.3802 114.692 0.0000  0.0000  139.736  10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  20 15 o 31.024  9.7472 23.492  0.0000  0.0000  10.070   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  20 16 o 125.569 4.7698 122.390 0.0000  0.0000  159.446  11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  20 17 o 53.804  6.8299 47.944  0.0000  0.0000  29.684   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  20 18 o 105.417 4.6630 102.748 0.0000  0.0000  112.581  9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  20 19 o 97.160  5.5013 94.700  0.0000  0.0000  96.164   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  20 20 o 60.306  7.0828 57.830  0.0000  0.0000  37.559   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  20 21 o 84.171  6.4637 80.265  0.0000  0.0000  72.875   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  20 22 o 106.585 5.6417 100.925 0.0000  0.0000  116.065  12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  20 23 o 84.724  7.0974 82.322  0.0000  0.0000  74.497   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  20 24 o 32.466  12.156 27.148  0.0000  0.0000  10.022   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  20 25 o 69.620  6.7178 65.166  0.0000  0.0000  50.206   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  20 26 o 63.774  8.6807 59.304  0.0000  0.0000  43.286   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  21 1  o 72.160  3.1084 67.442  0.0000  0.0000  52.306   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  21 2  o 44.163  4.1605 38.002  0.0000  0.0000  19.662   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  21 3  o 132.072 2.8366 128.729 0.0000  0.0000  175.100  7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  21 4  o 81.749  2.8898 78.669  0.0000  0.0000  67.100   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  21 5  o 31.165  10.418 26.923  0.0000  0.0000  9.8312   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  21 6  o 100.915 5.1311 98.359  0.0000  0.0000  103.179  10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  21 7  o 53.906  7.5253 50.725  0.0000  0.0000  29.875   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  21 8  o 101.924 5.2208 99.343  0.0000  0.0000  105.279  10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  21 9  o 25.139  8.7063 15.045  0.0000  0.0000  6.0132   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  21 10 o 27.796  8.1485 22.978  0.0000  0.0000  8.1608   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  21 11 o 22.153  8.7798 16.487  0.0000  0.0000  3.0543   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  21 12 o 26.869  9.0595 18.301  0.0000  0.0000  7.2063   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  21 13 o 165.237 4.8233 161.053 0.0000  0.0000  276.943  15.940  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  21 14 o 110.809 4.3930 108.004 0.0000  0.0000  124.273  9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  21 15 o 29.530  9.6750 11.085  0.0000  0.0000  9.0676   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  21 16 o 56.081  6.9780 44.112  0.0000  0.0000  32.500   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  21 17 o 121.977 4.5385 118.888 0.0000  0.0000  150.856  11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  21 18 o 80.982  5.0386 77.274  0.0000  0.0000  66.766   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  21 19 o 111.358 5.1856 108.538 0.0000  0.0000  126.612  11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  21 20 o 61.503  7.2941 59.034  0.0000  0.0000  39.420   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  21 21 o 52.541  10.407 48.355  0.0000  0.0000  30.782   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  21 22 o 52.605  10.208 43.468  0.0000  0.0000  30.877   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  22 1  o 35.276  11.276 30.560  0.0000  0.0000  13.410   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  22 2  o 100.348 4.0662 97.807  0.0000  0.0000  101.748  8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  22 3  o 34.887  7.9098 30.931  0.0000  0.0000  13.124   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  22 4  o 78.104  11.885 74.209  0.0000  0.0000  66.575   18.565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  22 5  o 62.508  14.377 60.216  0.0000  0.0000  45.767   17.610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  22 6  o 52.902  14.918 49.260  0.0000  0.0000  33.311   16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  22 7  o 32.907  14.359 25.614  0.0000  0.0000  1.5749   17.801  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  22 8  o 94.892  5.9849 92.316  0.0000  0.0000  92.251   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  22 9  o 23.387  9.4598 6.7820  0.0000  0.0000  3.0066   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  22 10 o 63.676  8.0569 59.656  0.0000  0.0000  42.331   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  22 11 o 62.060  7.6516 39.464  0.0000  0.0000  40.088   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  22 12 o 42.253  12.338 33.570  0.0000  0.0000  20.426   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  22 13 o 26.655  10.678 21.968  0.0000  0.0000  4.7724   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  22 14 o 44.041  11.479 37.896  0.0000  0.0000  22.192   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  22 15 o 42.947  10.606 38.320  0.0000  0.0000  20.808   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  22 16 o 29.340  11.397 13.121  0.0000  0.0000  7.1109   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  22 17 o 38.253  12.572 28.230  0.0000  0.0000  16.560   11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  23 1  o 48.023  11.096 44.330  0.0000  0.0000  26.153   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  23 2  o 26.029  9.5352 16.695  0.0000  0.0000  6.2041   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 -1  23 3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  23 4  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  23 5  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  23 6  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  23 7  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  23 8  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  23 9  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 -1  23 10 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   0  1  x ?       ?      ?       ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   0  2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   0  3  f 46.083  1.2447 7.9204  0.0000  0.0000  21.285   1.1454  21.285   1.1454  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  4  o 57.748  1.3653 8.2582  0.0000  0.0000  33.407   1.5749  33.407   1.5749  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  5  o 446.567 11.285 446.181 0.0000  0.0000  2003.79  100.650 2003.79  100.650 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  6  o 271.843 4.9720 199.283 0.0000  0.0000  740.010  27.012  740.010  27.012  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  7  o 191.531 3.6034 50.945  0.0000  0.0000  367.284  13.792  367.284  13.792  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  8  o 74.816  1.8204 5.8144  0.0000  0.0000  56.076   2.7203  56.076   2.7203  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  9  o 77.897  1.9940 3.2040  0.0000  0.0000  60.800   3.1021  60.800   3.1021  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  10 o 369.147 6.4880 358.846 0.0000  0.0000  1364.77  47.867  1364.77  47.867  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  11 f 103.595 2.5140 23.485  0.0000  0.0000  107.522  5.2019  107.522  5.2019  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  12 o 166.271 3.2605 161.872 0.0000  0.0000  276.847  10.833  276.847  10.833  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  13 o 424.905 7.4799 424.905 0.0000  0.0000  1809.89  63.521  1809.89  63.521  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  14 o 71.086  2.1865 32.006  0.0000  0.0000  50.683   3.1021  50.683   3.1021  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  15 o 324.341 5.9121 324.341 0.0000  0.0000  1053.80  38.322  1053.80  38.322  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  16 o 230.536 4.4026 230.536 0.0000  0.0000  532.219  20.283  532.219  20.283  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  17 f 539.579 9.8293 539.579 0.0000  0.0000  2918.14  105.995 2918.14  105.995 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  18 o 91.134  2.9656 7.7036  0.0000  0.0000  83.326   5.3928  83.326   5.3928  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  19 o 286.378 5.2533 286.378 0.0000  0.0000  821.236  30.066  821.236  30.066  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  20 o 252.761 5.1025 252.487 0.0000  0.0000  639.885  25.771  639.885  25.771  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  21 o 154.027 3.1323 134.763 0.0000  0.0000  237.570  9.6403  237.570  9.6403  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  22 o 509.992 9.0976 509.992 0.0000  0.0000  2606.35  92.728  2606.35  92.728  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  23 o 218.781 4.9573 218.253 0.0000  0.0000  479.579  21.667  479.579  21.667  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  24 o 314.474 5.9993 314.474 0.0000  0.0000  990.704  37.702  990.704  37.702  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  25 o 467.491 8.5919 467.491 0.0000  0.0000  2191.20  80.272  2191.20  80.272  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  26 o 500.031 9.0498 500.031 0.0000  0.0000  2507.90  90.437  2507.90  90.437  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  27 o 49.590  5.7109 35.481  0.0000  0.0000  25.580   5.5360  25.580   5.5360  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  28 o 158.598 4.7488 158.557 0.0000  0.0000  252.413  15.033  252.413  15.033  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  29 o 504.238 9.0689 504.238 0.0000  0.0000  2553.19  91.392  2553.19  91.392  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  30 o 90.065  5.5003 90.051  0.0000  0.0000  82.133   9.8312  82.133   9.8312  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  31 o 111.315 5.2990 111.312 0.0000  0.0000  124.942  11.740  124.942  11.740  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  32 o 110.685 4.0867 110.685 0.0000  0.0000  123.128  9.0199  123.128  9.0199  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  33 o 67.730  8.9863 67.527  0.0000  0.0000  48.488   11.836  48.488   11.836  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  34 o 136.821 5.5307 136.811 0.0000  0.0000  188.510  15.081  188.510  15.081  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  35 o 174.899 4.3993 174.899 0.0000  0.0000  306.914  15.367  306.914  15.367  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  36 o 184.609 5.5822 184.609 0.0000  0.0000  342.516  20.569  342.516  20.569  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  37 o 101.958 7.8623 101.958 0.0000  0.0000  106.282  15.844  106.282  15.844  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  38 o 13.161  9.5066 1.4251  0.0000  0.0000  -16.9898 11.358  -16.9898 11.358  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  39 o 28.268  17.063 0.0144  0.0000  0.0000  8.8767   17.228  8.8767   17.228  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  40 o 67.408  16.309 29.572  0.0000  0.0000  53.642   19.042  53.642   19.042  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  41 o 47.792  16.899 46.314  0.0000  0.0000  30.734   14.651  30.734   14.651  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  42 o 84.541  15.011 84.539  0.0000  0.0000  79.317   23.146  79.317   23.146  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  43 o 30.129  17.679 2.0562  0.0000  0.0000  12.313   17.610  12.313   17.610  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  44 f 32.423  19.601 17.092  0.0000  0.0000  13.458   22.812  13.458   22.812  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 0   0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   0  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   0  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   1  1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   1  2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   1  3  o 363.204 4.6179 355.573 258.100 258.100 1336.32  47.438  1312.03  47.438  -0.14  -0.64  1.71  -0.75  3.344055       9.235751 
1 1 1 0   1  4  o 202.662 1.9335 187.155 305.200 305.200 506.830  10.881  325.001  10.881  6.24   -8.84  0.60  1.70   44.86020       3.867074 
1 1 1 0   1  5  o 190.913 1.8205 153.778 136.400 136.400 324.524  9.7834  406.943  9.7834  -2.92  2.78   -0.05 1.06   -21.58560      3.641027 
1 1 1 0   1  6  o 344.023 3.0752 316.011 307.100 307.100 1181.98  29.923  1186.28  29.923  0.03   -0.04  0.06  0.21   -0.6242371     6.150403 
1 1 1 0   1  7  o 482.422 4.2356 450.081 232.000 232.000 2313.66  57.794  2344.64  57.794  -0.19  -0.24  0.10  -0.41  -3.210144      8.471244 
1 1 1 0   1  8  o 254.009 2.3390 80.815  318.900 318.900 626.235  16.799  664.749  16.799  3.64   -3.18  -1.00 7.32   -7.581100      4.678003 
1 1 1 0   1  9  o 219.578 2.0444 172.002 297.400 297.400 471.084  12.695  493.515  12.695  0.78   -1.51  1.09  1.53   -5.107605      4.088876 
1 1 1 0   1  10 o 210.389 2.0832 182.355 304.500 304.500 385.372  12.313  504.109  12.313  6.32   -9.20  0.96  2.49   -28.21860      4.166313 
1 1 1 0   1  11 o 286.979 2.6399 277.488 280.900 280.900 819.613  21.428  828.490  21.428  0.01   -0.07  0.04  0.02   -1.546539      5.279868 
1 1 1 0   1  12 o 264.369 2.4877 254.976 354.700 354.700 778.571  18.517  624.326  18.517  9.88   -0.92  -2.15 0.41   29.17215       4.975400 
1 1 1 0   1  13 o 249.635 2.3048 242.050 320.300 320.300 679.591  16.226  569.921  16.226  5.59   -4.64  -0.36 1.94   21.96603       4.609531 
1 1 1 0   1  14 o 487.120 4.3695 475.465 132.600 132.600 2303.16  60.180  2453.73  60.180  -2.37  2.57   0.13  1.57   -15.45511      8.739087 
1 1 1 0   1  15 o 94.005  1.2241 74.101  291.700 291.700 96.355   3.2452  80.749   3.2452  1.12   -2.80  1.26  1.19   8.300514       2.448225 
1 1 1 0   1  16 o 16.438  2.3936 11.291  46.700  46.700  -0.7159  1.3840  5.9178   1.3840  3.61   3.84   0.11  -1.78  -15.76994      4.787186 
1 1 1 0   1  17 f 244.922 2.6131 234.318 9.4000  9.4000  572.212  18.087  628.622  18.087  2.10   0.35   -0.60 -0.20  -11.51585      5.226289 
1 1 1 0   1  18 o 130.099 1.4920 119.808 9.8000  9.8000  143.936  5.4405  196.671  5.4405  5.36   0.92   -0.94 -0.34  -20.26725      2.984066 
1 1 1 0   1  19 o 295.241 2.8104 285.178 315.000 315.000 788.736  23.385  959.493  23.385  5.43   -5.42  -0.00 1.38   -28.91815      5.620884 
1 1 1 0   1  20 o 205.582 2.2081 186.457 24.100  24.100  430.710  12.838  414.865  12.838  0.88   0.39   -0.77 -0.86  3.853561       4.416188 
1 1 1 0   1  21 o 62.964  1.8156 27.988  301.400 301.400 33.121   3.1975  46.770   3.1975  1.47   -2.42  0.53  1.02   -10.83886      3.631111 
1 1 1 0   1  22 f 266.354 2.5556 259.624 9.6000  9.6000  747.980  19.233  672.432  19.233  3.66   0.62   -1.30 -0.46  14.18173       5.111278 
1 1 1 0   1  23 o 57.778  2.3768 13.176  324.900 324.900 29.732   3.8657  37.273   3.8657  0.36   -0.26  -0.03 0.08   -6.525269      4.753568 
1 1 1 0   1  24 o 384.528 3.6201 374.793 273.400 273.400 1482.07  39.372  1478.21  39.372  0.00   -0.01  0.01  0.00   0.5026550      7.240170 
1 1 1 0   1  25 o 301.289 2.9570 293.830 153.700 153.700 903.512  25.198  913.391  25.198  -0.18  0.09   -0.20 0.26   -1.639435      5.913955 
1 1 1 0   1  26 f 278.586 2.6902 270.966 182.100 182.100 801.717  21.189  752.036  21.189  -1.33  -0.05  -0.33 -0.02  8.916595       5.380382 
1 1 1 0   1  27 o 454.542 4.2521 443.345 164.500 164.500 2003.12  54.644  2138.61  54.644  -2.48  0.69   -0.66 0.39   -14.90390      8.504120 
1 1 1 0   1  28 o 241.274 2.4690 234.966 159.000 159.000 594.547  16.847  570.875  16.847  -0.66  0.25   -0.21 0.19   4.905472       4.938028 
1 1 1 0   1  29 o 238.453 2.4626 232.484 278.300 278.300 575.266  16.608  563.049  16.608  0.03   -0.23  0.11  0.03   2.561798       4.925135 
1 1 1 0   1  30 o 212.545 2.4292 204.608 358.400 358.400 451.517  14.604  452.997  14.604  0.06   -0.00  -0.35 0.02   -0.3480377     4.858413 
1 1 1 0   1  31 o 92.800  2.7109 84.865  24.200  24.200  67.100   6.9677  107.809  6.9677  4.74   2.13   -0.55 -0.62  -21.93359      5.421859 
1 1 1 0   1  32 o 151.748 2.1511 147.201 27.800  27.800  212.468  9.2107  249.311  9.2107  0.92   0.49   -0.05 -0.08  -12.13950      4.302277 
1 1 1 0   1  33 o 57.208  3.8638 44.304  65.500  65.500  32.548   6.2519  33.168   6.2519  0.00   0.01   0.00  -0.00  -0.5422440     7.727688 
1 1 1 0   1  34 o 78.139  3.3280 68.039  10.300  10.300  70.059   7.3018  53.021   7.3018  0.87   0.16   -0.12 -0.05  10.90203       6.656082 
1 1 1 0   1  35 o 141.515 2.7807 137.490 27.000  27.000  225.115  11.072  177.725  11.072  3.06   1.56   -0.40 -0.55  16.74382       5.561466 
1 1 1 0   1  36 f 104.125 3.9464 94.779  215.000 215.000 100.745  11.597  117.401  11.597  -0.53  -0.37  -0.05 -0.15  -7.997963      7.892896 
1 1 1 0   1  37 o 76.435  4.1595 67.070  260.900 260.900 46.531   8.8290  72.350   8.8290  -0.20  -1.28  0.14  -0.05  -16.88928      8.318953 
1 1 1 0   1  38 o 110.957 4.2818 106.195 265.000 265.000 109.240  13.363  139.354  13.363  -0.02  -0.27  0.01  -0.00  -13.57001      8.563699 
1 1 1 0   1  39 o 179.907 3.1554 175.111 346.300 346.300 305.911  16.035  344.329  16.035  1.45   -0.35  -0.35 0.18   -10.67717      6.310856 
1 1 1 0   1  40 o 47.980  12.470 41.595  0.0000  0.0000  24.673   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   1  41 o 145.143 3.9153 141.523 210.400 210.400 229.410  16.035  195.955  16.035  -0.63  -0.37  -0.05 -0.09  11.52467       7.830537 
1 1 1 0   1  42 o 151.344 3.9715 147.471 302.200 302.200 240.863  16.990  221.822  16.990  0.18   -0.29  0.03  0.07   6.290955       7.943078 
1 1 1 0   1  43 o 47.907  14.638 41.702  0.0000  0.0000  25.151   15.319  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   1  44 o 60.514  13.068 56.459  0.0000  0.0000  40.613   15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   1  45 o 73.400  16.140 68.553  0.0000  0.0000  62.662   23.051  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   1  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   1  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   2  0  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   2  1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   2  2  o 62.396  0.9622 48.554  178.500 178.500 26.582   1.6226  53.642   1.6226  -4.51  0.12   -1.07 0.06   -21.68356      1.924484 
1 1 1 0   2  3  o 233.393 2.7295 178.569 41.500  41.500  474.330  17.897  620.699  17.897  2.91   2.58   -0.06 -0.53  -31.35692      5.458938 
1 1 1 0   2  4  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   2  5  o 461.767 5.3313 442.332 300.200 300.200 2124.63  69.629  2146.25  69.629  0.15   -0.26  0.47  0.82   -2.340942      10.66251 
1 1 1 0   2  6  o 528.672 8.1329 497.866 165.400 165.400 3051.29  121.267 2565.07  121.267 -2.98  0.78   -0.37 0.20   45.98441       16.26574 
1 1 1 0   2  7  o 107.889 1.1622 59.504  268.000 268.000 104.420  3.5316  129.046  3.5316  -0.26  -7.33  5.63  -0.40  -11.41244      2.324334 
1 1 1 0   2  8  f 638.012 7.2525 604.322 133.100 133.100 4156.15  130.859 4004.19  130.859 -0.70  0.75   0.03  0.48   11.90833       14.50500 
1 1 1 0   2  9  o 256.632 2.3805 234.548 183.400 183.400 645.277  17.276  672.480  17.276  -2.12  -0.13  -2.93 -0.35  -5.299957      4.760901 
1 1 1 0   2  10 o 336.590 2.9982 294.161 117.400 117.400 1111.78  28.539  1155.83  28.539  -0.38  0.74   0.20  0.29   -6.543457      5.996319 
1 1 1 0   2  11 o 301.224 2.7449 286.791 145.800 145.800 795.179  23.242  1028.26  23.242  -16.68 11.32  -2.03 5.11   -38.68951      5.489716 
1 1 1 0   2  12 o 144.457 1.5659 131.148 276.400 276.400 240.291  6.3473  179.395  6.3473  1.02   -9.08  2.77  0.63   21.07747       3.131877 
1 1 1 0   2  13 o 236.133 2.2152 225.849 137.100 137.100 553.838  14.794  561.999  14.794  -0.11  0.10   -0.01 0.13   -1.728012      4.430326 
1 1 1 0   2  14 f 333.423 3.3915 323.698 209.400 209.400 1219.30  31.880  1011.42  31.880  -5.22  -2.93  -0.44 -0.73  31.17450       6.783087 
1 1 1 0   2  15 o 112.316 1.3609 106.015 153.900 153.900 163.598  4.1997  93.587   4.1997  -14.21 6.96   -2.12 2.74   31.16714       2.721743 
1 1 1 0   2  16 o 268.498 2.5012 259.138 324.400 324.400 716.482  18.994  725.883  18.994  0.36   -0.25  -0.36 1.06   -1.750763      5.002323 
1 1 1 0   2  17 o 164.167 1.7345 144.396 16.600  16.600  240.816  8.0176  299.898  8.0176  6.10   1.82   -1.54 -1.01  -17.99463      3.469000 
1 1 1 0   2  18 o 326.807 3.0384 317.671 241.400 241.400 982.591  28.014  1158.03  28.014  -2.79  -5.11  0.53  -0.83  -26.84058      6.076712 
1 1 1 0   2  19 o 557.400 5.4228 543.357 99.000  99.000  3033.10  85.474  3191.36  85.474  -0.20  1.29   0.33  0.11   -14.19568      10.84567 
1 1 1 0   2  20 o 104.363 1.6782 97.540  217.800 217.800 77.361   4.7724  145.893  4.7724  -11.19 -8.67  -0.76 -2.93  -32.83345      3.356345 
1 1 1 0   2  21 o 436.469 3.9089 425.634 29.600  29.600  1944.90  48.249  1868.78  48.249  0.86   0.49   -0.19 -0.32  8.720001       7.817816 
1 1 1 0   2  22 o 758.860 7.5257 739.638 207.500 207.500 5569.69  161.451 5989.18  161.451 -1.22  -0.63  -0.10 -0.14  -27.63977      15.05147 
1 1 1 0   2  23 o 235.138 2.2264 225.427 73.700  73.700  579.943  14.794  526.874  14.794  0.74   2.53   0.85  -0.54  11.28467       4.452826 
1 1 1 0   2  24 o 256.159 2.5299 249.129 71.100  71.100  641.173  18.326  672.050  18.326  0.42   1.23   0.74  -0.58  -6.027023      5.059813 
1 1 1 0   2  25 o 284.394 2.8420 273.950 187.500 187.500 817.991  22.860  800.810  22.860  -0.14  -0.02  -0.05 -0.01  3.020569       5.684027 
1 1 1 0   2  26 o 322.527 2.9872 316.550 232.600 232.600 1047.07  27.250  1035.42  27.250  -0.42  -0.55  0.63  -2.30  1.805206       5.974446 
1 1 1 0   2  27 o 197.880 2.2965 192.032 234.700 234.700 414.293  12.838  369.957  12.838  -1.67  -2.35  0.28  -0.80  11.20268       4.592991 
1 1 1 0   2  28 o 146.725 2.0933 141.043 173.600 173.600 220.247  8.6858  210.654  8.6858  -0.79  0.09   -0.69 0.16   3.268860       4.186683 
1 1 1 0   2  29 o 39.253  5.0625 24.875  29.600  29.600  12.599   5.4405  19.233   5.4405  0.22   0.13   -0.01 -0.02  -9.066982      10.12495 
1 1 1 0   2  30 o 316.040 3.0806 307.791 259.900 259.900 994.474  27.537  1006.98  27.537  -0.06  -0.35  0.51  -0.19  -1.978180      6.161171 
1 1 1 0   2  31 o 86.630  2.8648 79.147  223.500 223.500 72.207   7.0154  78.220   7.0154  -0.30  -0.28  -0.01 -0.22  -3.470627      5.729698 
1 1 1 0   2  32 o 77.866  3.1356 49.854  191.400 191.400 54.071   6.8723  67.864   6.8723  -1.56  -0.32  -0.54 -0.23  -8.856392      6.271109 
1 1 1 0   2  33 o 159.821 2.1748 155.769 213.200 213.200 255.610  9.8312  255.896  9.8312  -0.01  -0.01  -0.13 -0.31  -0.8958435E-01 4.349662 
1 1 1 0   2  34 o 134.530 2.7555 131.268 359.100 359.100 198.389  10.452  165.125  10.452  1.72   -0.03  -0.31 0.01   12.36295       5.510916 
1 1 1 0   2  35 o 37.926  10.881 16.116  0.0000  0.0000  14.985   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   2  36 o 140.265 2.9238 134.133 113.600 113.600 202.064  11.597  192.471  11.597  -0.14  0.33   0.13  0.14   3.419434       5.847569 
1 1 1 0   2  37 o 258.024 3.3285 251.483 18.400  18.400  667.612  24.292  668.662  24.292  0.02   0.01   -0.15 -0.11  -0.2034607     6.657032 
1 1 1 0   2  38 o 37.312  12.572 30.258  0.0000  0.0000  13.458   11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   2  39 o 118.418 3.6515 114.881 253.900 253.900 148.470  12.217  133.580  12.217  -0.19  -0.64  0.23  -0.14  6.287010       7.303031 
1 1 1 0   2  40 o 143.521 4.1468 139.938 74.000  74.000  178.965  16.703  238.239  16.703  0.54   1.88   0.21  -0.13  -20.64963      8.293692 
1 1 1 0   2  41 o 51.707  12.069 47.856  0.0000  0.0000  28.825   12.265  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   2  42 o 36.074  12.886 25.126  0.0000  0.0000  12.074   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   2  43 o 108.338 7.7751 105.593 0.0000  0.0000  120.074  16.847  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   2  44 o 67.302  13.876 62.792  0.0000  0.0000  50.540   18.040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   2  45 f 190.084 7.9087 185.273 0.0000  0.0000  372.487  30.066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   2  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   2  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   3  1  o 353.607 5.2809 277.879 189.400 189.400 1304.58  52.783  1200.98  52.783  -1.77  -0.29  -0.78 -0.27  14.65030       10.56175 
1 1 1 0   3  2  o 412.061 14.495 379.493 0.0000  0.0000  1706.90  119.453 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   3  3  o 589.958 14.678 554.159 0.0000  0.0000  3497.75  173.191 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   3  4  o 534.857 9.4274 502.807 38.800  38.800  2972.64  142.552 2771.96  142.552 0.34   0.27   -0.01 -0.06  18.76013       18.85475 
1 1 1 0   3  5  o 434.758 5.1579 389.114 55.100  55.100  1902.04  63.425  1882.29  63.425  0.10   0.15   0.08  -0.23  2.272278       10.31584 
1 1 1 0   3  6  f 489.356 5.3278 444.923 225.400 225.400 2290.28  73.686  2507.14  73.686  -2.16  -2.19  0.01  -0.79  -22.15756      10.65562 
1 1 1 0   3  7  o 644.695 10.321 627.390 7.4000  7.4000  4379.54  188.033 3979.76  188.033 1.68   0.22   -0.35 -0.09  31.00574       20.64150 
1 1 1 0   3  8  o 633.316 6.8231 601.999 75.300  75.300  4029.63  122.221 4015.03  122.221 0.01   0.03   0.03  -0.02  1.152954       13.64621 
1 1 1 0   3  9  o 387.547 3.4308 378.119 267.700 267.700 1504.84  37.607  1501.83  37.607  -0.00  -0.06  0.54  -0.04  0.3879089      6.861578 
1 1 1 0   3  10 o 343.705 3.1026 328.222 222.200 222.200 1188.33  30.162  1176.45  30.162  -0.10  -0.09  -0.01 -0.12  1.728699       6.205227 
1 1 1 0   3  11 o 122.978 1.3497 116.211 37.900  37.900  108.715  4.5338  200.823  4.5338  13.77  10.72  -0.77 -3.04  -37.44870      2.699486 
1 1 1 0   3  12 o 341.588 3.1174 332.939 291.400 291.400 1192.82  30.114  1143.76  30.114  0.05   -0.13  0.01  0.01   7.181183       6.234776 
1 1 1 0   3  13 o 326.813 2.9669 317.712 199.300 199.300 1128.86  27.394  1010.80  27.394  -3.07  -1.07  -0.52 -0.41  18.06372       5.933796 
1 1 1 0   3  14 o 187.663 1.8253 170.059 166.200 166.200 356.547  9.6880  348.004  9.6880  -0.26  0.06   -0.18 0.10   2.276047       3.650597 
1 1 1 0   3  15 o 671.805 5.8624 654.751 54.000  54.000  4574.88  111.388 4470.89  111.388 0.16   0.22   0.02  -0.06  7.739624       11.72471 
1 1 1 0   3  16 o 135.719 1.6605 125.793 355.500 355.500 165.221  6.3473  204.259  6.3473  3.30   -0.26  -0.76 0.12   -14.38203      3.320956 
1 1 1 0   3  17 o 346.408 3.1226 334.692 217.300 217.300 1180.03  30.591  1221.26  30.591  -1.35  -1.03  -0.47 -1.69  -5.951599      6.245114 
1 1 1 0   3  18 o 98.304  1.4535 68.465  209.400 209.400 82.992   4.0088  111.340  4.0088  -1.60  -0.90  -0.12 -0.19  -14.41863      2.906958 
1 1 1 0   3  19 o 540.121 4.7890 525.191 46.600  46.600  3044.08  73.113  2800.31  73.113  3.02   3.20   0.08  -1.39  22.56671       9.577999 
1 1 1 0   3  20 o 251.335 2.5579 242.039 181.100 181.100 625.758  18.183  638.119  18.183  -0.63  -0.01  -1.32 -0.05  -2.458969      5.115760 
1 1 1 0   3  21 o 203.452 2.1086 194.721 302.800 302.800 393.294  12.122  435.291  12.122  0.80   -1.24  0.15  0.34   -10.32115      4.217103 
1 1 1 0   3  22 o 507.579 4.5684 494.744 85.600  85.600  2518.50  65.573  2641.81  65.573  0.09   1.21   0.34  -0.05  -12.14774      9.136894 
1 1 1 0   3  23 o 675.897 6.7553 658.995 205.600 205.600 4607.14  129.141 4560.94  129.141 -0.38  -0.18  -0.56 -0.69  3.417480       13.51057 
1 1 1 0   3  24 o 257.106 2.4742 249.881 37.100  37.100  653.915  17.992  668.901  17.992  0.87   0.66   -0.76 -2.66  -2.914246      4.948487 
1 1 1 0   3  25 o 81.603  2.4519 73.958  239.100 239.100 83.708   5.5360  51.494   5.5360  -3.42  -5.72  0.73  -1.36  19.73808       4.903728 
1 1 1 0   3  26 o 260.397 2.6519 253.492 176.100 176.100 706.746  19.519  651.004  19.519  -1.79  0.12   -0.40 0.06   10.70325       5.303784 
1 1 1 0   3  27 o 294.815 3.0074 288.135 356.200 356.200 913.248  25.055  828.251  25.055  3.93   -0.26  -1.22 0.16   14.41525       6.014801 
1 1 1 0   3  28 o 141.764 2.0128 137.270 233.500 233.500 192.853  8.0654  209.509  8.0654  -1.79  -2.42  0.88  -2.89  -5.874451      4.025528 
1 1 1 0   3  29 o 191.598 2.1323 185.187 204.100 204.100 353.397  11.549  381.650  11.549  -2.19  -0.98  -0.85 -0.95  -7.372879      4.264693 
1 1 1 0   3  30 o 163.205 2.3690 157.312 50.300  50.300  298.276  10.881  236.855  10.881  4.82   5.81   0.39  -2.08  18.81711       4.737949 
1 1 1 0   3  31 o 131.635 2.3100 127.186 346.400 346.400 163.885  8.5903  183.356  8.5903  0.83   -0.20  -0.15 0.08   -7.395966      4.619944 
1 1 1 0   3  32 o 164.098 2.2322 158.476 276.200 276.200 260.764  10.356  278.613  10.356  0.03   -0.24  0.03  0.01   -5.438477      4.464354 
1 1 1 0   3  33 o 90.536  3.3102 82.876  20.600  20.600  69.916   8.3994  95.496   8.3994  1.41   0.53   -0.16 -0.14  -14.12697      6.620357 
1 1 1 0   3  34 o 59.927  6.2511 52.793  46.700  46.700  20.140   9.4494  58.414   9.4494  1.11   1.18   0.01  -0.12  -32.56914      12.50229 
1 1 1 0   3  35 o 53.065  8.3189 47.070  0.0000  0.0000  28.444   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   3  36 o 245.820 2.9264 239.842 240.000 240.000 634.253  20.330  577.986  20.330  -1.04  -1.80  0.28  -0.48  11.44469       5.852849 
1 1 1 0   3  37 o 117.021 3.1760 111.465 263.600 263.600 145.272  10.499  129.714  10.499  -0.03  -0.24  0.02  -0.01  6.647552       6.351956 
1 1 1 0   3  38 o 156.230 3.4208 152.229 77.900  77.900  216.476  15.033  275.511  15.033  0.42   1.93   0.22  -0.10  -18.89351      6.841512 
1 1 1 0   3  39 o 92.069  4.0890 85.975  349.500 349.500 72.350   10.547  99.362   10.547  0.55   -0.10  -0.04 0.01   -14.66940      8.177903 
1 1 1 0   3  40 o 149.655 3.8809 145.829 177.400 177.400 216.476  16.417  234.803  16.417  -0.34  0.02   -0.08 0.01   -6.122757      7.761787 
1 1 1 0   3  41 o 85.083  7.0955 80.438  0.0000  0.0000  73.400   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   3  42 o 93.829  6.3579 91.254  0.0000  0.0000  89.244   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   3  43 o 62.086  14.014 57.439  0.0000  0.0000  42.999   16.990  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   3  44 o 72.472  11.919 70.040  0.0000  0.0000  55.885   17.276  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   3  45 o 38.947  14.801 18.836  0.0000  0.0000  13.649   15.940  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   3  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   3  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   4  0  o 475.568 16.729 369.452 0.0000  0.0000  2267.99  159.112 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   4  1  o 469.398 16.516 432.563 0.0000  0.0000  2215.45  155.055 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   4  2  f 375.450 6.4754 348.850 152.700 152.700 1281.30  68.532  1549.12  68.532  -2.63  1.36   -0.22 0.31   -35.66754      12.95076 
1 1 1 0   4  3  o 270.616 4.5142 220.477 260.600 260.600 730.560  34.552  735.380  34.552  -0.01  -0.07  0.19  -0.07  -0.8905945     9.028362 
1 1 1 0   4  4  o 119.693 1.5575 90.319  132.500 132.500 128.235  5.2496  159.160  5.2496  -2.69  2.93   0.12  1.43   -12.91856      3.114905 
1 1 1 0   4  5  o 362.299 3.9859 332.245 249.100 249.100 1246.41  40.804  1382.81  40.804  -1.43  -3.75  0.97  -0.87  -18.82358      7.971881 
1 1 1 0   4  6  o 409.090 3.4607 379.753 338.700 338.700 1653.50  40.041  1696.35  40.041  0.78   -0.30  -0.46 0.42   -5.238007      6.921370 
1 1 1 0   4  7  o 416.635 3.5317 406.085 92.400  92.400  1760.59  41.615  1714.68  41.615  -0.02  0.41   0.14  0.01   5.509705       7.063359 
1 1 1 0   4  8  f 291.990 2.7159 275.598 154.900 154.900 968.035  22.287  745.498  22.287  -14.78 6.92   -2.36 2.83   38.10706       5.431854 
1 1 1 0   4  9  o 553.669 4.8365 540.350 96.800  96.800  3047.61  75.738  3097.63  75.738  -0.12  0.99   1.71  0.42   -4.516663      9.672985 
1 1 1 0   4  10 o 446.756 3.9473 435.442 4.0000  4.0000  1959.41  49.872  2039.78  49.872  1.26   0.09   -0.55 -0.08  -8.994568      7.894683 
1 1 1 0   4  11 o 121.293 1.5631 113.212 292.600 292.600 210.654  5.0588  95.019   5.0588  12.75  -30.68 4.79  4.81   47.66801       3.126242 
1 1 1 0   4  12 o 189.487 1.8344 169.161 137.100 137.100 356.403  9.8312  361.939  9.8312  -0.11  0.11   -0.01 0.17   -1.460800      3.668768 
1 1 1 0   4  13 o 371.285 3.4054 361.757 37.600  37.600  1476.58  35.698  1286.07  35.698  2.88   2.22   -0.12 -0.45  25.65610       6.810742 
1 1 1 0   4  14 f 428.746 3.8615 416.727 48.700  48.700  1946.52  46.770  1736.25  46.770  2.69   3.06   0.10  -0.73  24.52179       7.722922 
1 1 1 0   4  15 o 252.660 2.8125 242.842 94.000  94.000  771.173  19.805  518.570  19.805  -1.54  22.05  3.80  0.53   49.98886       5.624969 
1 1 1 0   4  16 o 640.085 5.5967 624.265 49.400  49.400  4154.38  101.318 4052.54  101.318 0.65   0.76   0.10  -0.67  7.955505       11.19335 
1 1 1 0   4  17 o 160.678 1.8525 150.104 323.600 323.600 238.334  8.3994  278.900  8.3994  1.80   -1.32  -0.14 0.45   -12.62323      3.704970 
1 1 1 0   4  18 o 248.425 3.1742 241.980 169.100 169.100 590.442  22.287  645.134  22.287  -1.20  0.23   -0.27 0.11   -11.00771      6.348384 
1 1 1 0   4  19 o 98.219  1.6357 83.948  239.200 239.200 115.158  4.4861  79.461   4.4861  -4.03  -6.76  1.44  -2.66  18.17245       3.271433 
1 1 1 0   4  20 o 490.352 4.3288 478.456 71.600  71.600  2396.70  60.037  2417.13  60.037  0.08   0.24   0.39  -0.29  -2.082794      8.657618 
1 1 1 0   4  21 o 222.016 2.2060 211.970 41.400  41.400  441.257  13.792  547.729  13.792  5.40   4.76   -0.21 -1.65  -23.97855      4.412010 
1 1 1 0   4  22 f 241.280 2.3882 233.475 49.700  49.700  546.297  16.274  619.649  16.274  2.46   2.91   0.20  -1.20  -15.20058      4.776419 
1 1 1 0   4  23 o 89.240  1.8568 72.372  266.800 266.800 73.829   4.6770  85.712   4.6770  -0.04  -0.76  0.22  -0.03  -6.658089      3.713627 
1 1 1 0   4  24 o 166.944 1.9825 155.005 92.200  92.200  266.157  9.3539  291.737  9.3539  -0.03  0.82   0.20  0.02   -7.661285      3.965072 
1 1 1 0   4  25 o 134.577 2.1153 127.346 29.900  29.900  212.277  7.9699  152.574  7.9699  10.34  5.94   -1.74 -2.99  22.18169       4.230565 
1 1 1 0   4  26 o 182.973 2.1891 177.249 219.700 219.700 294.458  11.263  378.118  11.263  -4.55  -3.78  -0.15 -0.81  -22.86143      4.378170 
1 1 1 0   4  27 o 241.830 2.5328 237.014 22.900  22.900  589.870  17.324  580.898  17.324  0.62   0.26   -1.26 -1.30  1.855057       5.065581 
1 1 1 0   4  28 o 226.037 2.3962 220.964 270.800 270.800 506.686  15.319  516.136  15.319  0.01   -0.76  1.73  0.05   -2.090240      4.792497 
1 1 1 0   4  29 o 191.534 2.4402 186.655 165.400 165.400 369.384  13.220  365.185  13.220  -0.08  0.02   -0.06 0.03   1.096344       4.880479 
1 1 1 0   4  30 o 122.473 2.0804 117.419 331.500 331.500 149.138  7.2063  151.142  7.2063  0.16   -0.09  -0.33 0.51   -0.8183136     4.160711 
1 1 1 0   4  31 o 106.189 2.2246 98.165  211.900 211.900 113.440  6.6814  112.342  6.6814  -0.13  -0.08  -0.49 -0.99  0.5168457      4.449137 
1 1 1 0   4  32 o 162.623 2.3330 158.382 81.600  81.600  238.859  10.690  292.167  10.690  0.79   5.32   1.42  -0.43  -16.39003      4.665996 
1 1 1 0   4  33 o 94.179  2.6743 86.267  58.200  58.200  82.801   7.1109  95.162   7.1109  0.64   1.03   0.24  -0.48  -6.562241      5.348652 
1 1 1 0   4  34 o 91.824  3.4083 87.959  289.500 289.500 101.318  8.7335  69.391   8.7335  1.19   -3.37  0.66  0.53   17.38512       6.816543 
1 1 1 0   4  35 o 25.679  9.5168 13.965  0.0000  0.0000  5.2019   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   4  36 o 106.921 3.1879 99.854  236.800 236.800 113.440  9.6403  115.922  9.6403  -0.06  -0.10  0.07  -0.17  -1.160515      6.375740 
1 1 1 0   4  37 o 104.915 4.0874 101.012 85.700  85.700  123.080  12.074  98.884   12.074  0.05   0.63   0.08  -0.01  11.53128       8.174726 
1 1 1 0   4  38 o 75.492  7.0804 72.394  0.0000  0.0000  57.508   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   4  39 o 240.952 3.2702 234.840 213.100 213.100 581.232  22.287  585.193  22.287  -0.04  -0.02  -0.02 -0.05  -0.8219452     6.540488 
1 1 1 0   4  40 f 116.054 3.8113 112.966 78.200  78.200  140.882  12.504  130.573  12.504  0.03   0.17   0.03  -0.01  4.441238       7.622606 
1 1 1 0   4  41 o 137.494 4.0620 134.042 5.2000  5.2000  191.183  15.797  190.562  15.797  0.01   0.00   -0.05 -0.01  0.2256317      8.123923 
1 1 1 0   4  42 o 70.647  10.336 65.564  0.0000  0.0000  51.828   14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   4  43 o 97.916  7.9689 94.269  0.0000  0.0000  98.455   15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   4  44 o 54.513  17.384 49.447  0.0000  0.0000  34.648   21.333  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   4  45 o 49.381  16.118 43.744  0.0000  0.0000  28.062   18.278  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   4  46 o 50.160  17.321 44.131  0.0000  0.0000  29.684   21.142  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   4  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   4  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   4  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   5  1  o 422.621 4.8938 391.462 350.900 350.900 1680.27  58.414  1901.42  58.414  4.20   -0.67  -0.92 0.30   -26.16449      9.787611 
1 1 1 0   5  2  o 86.572  2.0250 48.976  196.500 196.500 86.810   4.9156  63.998   4.9156  -1.63  -0.48  -0.23 -0.15  13.17519       4.050015 
1 1 1 0   5  3  f 264.345 4.6632 254.089 159.000 159.000 812.550  34.552  595.787  34.552  -10.85 4.18   -2.06 1.86   40.99998       9.326355 
1 1 1 0   5  4  o 265.743 4.6166 254.538 351.100 351.100 694.338  34.695  720.729  34.695  0.13   -0.02  -0.02 0.01   -4.965576      9.233201 
1 1 1 0   5  5  o 266.322 2.9410 254.067 289.200 289.200 685.795  22.144  734.283  22.144  0.51   -1.48  0.49  0.39   -9.103210      5.881974 
1 1 1 0   5  6  o 181.247 1.7223 160.337 99.900  99.900  325.717  8.8290  331.491  8.8290  -0.04  0.22   0.29  0.10   -1.593018      3.444582 
1 1 1 0   5  7  o 455.276 3.8408 444.253 334.900 334.900 2137.42  49.442  2015.39  49.442  2.06   -0.97  -0.50 0.61   13.40182       7.681552 
1 1 1 0   5  8  o 620.148 6.1520 604.889 282.900 282.900 3905.50  107.904 3819.79  107.904 0.17   -0.74  0.55  0.27   6.910645       12.30405 
1 1 1 0   5  9  o 183.318 1.6907 171.749 114.800 114.800 303.430  8.7335  370.578  8.7335  -2.62  5.67   1.10  1.29   -18.31456      3.381386 
1 1 1 0   5  10 o 451.191 4.0360 438.965 345.200 345.200 2225.18  51.351  1860.86  51.351  6.63   -1.75  -0.70 0.40   40.37381       8.071961 
1 1 1 0   5  11 o 146.899 1.4859 137.391 119.700 119.700 234.993  6.1564  197.482  6.1564  -0.71  1.25   0.09  0.15   12.76765       2.971828 
1 1 1 0   5  12 o 304.804 3.0644 295.387 49.700  49.700  979.203  26.391  881.321  26.391  4.29   5.05   0.58  -3.55  16.05658       6.128857 
1 1 1 0   5  13 o 391.426 3.8903 381.687 286.400 286.400 1433.63  42.999  1636.60  42.999  1.50   -5.10  0.95  0.61   -25.92706      7.780591 
1 1 1 0   5  14 o 139.394 1.5288 130.786 104.700 104.700 227.930  5.9655  163.407  5.9655  -2.32  8.83   1.90  1.07   23.14407       3.057614 
1 1 1 0   5  15 o 153.608 1.6041 141.390 17.000  17.000  230.269  6.9677  241.770  6.9677  0.42   0.13   -0.17 -0.11  -3.743774      3.208173 
1 1 1 0   5  16 o 91.140  1.3887 83.767  201.600 201.600 117.783  3.3884  54.405   3.3884  -21.12 -8.36  -4.15 -3.89  34.76945       2.777345 
1 1 1 0   5  17 o 570.378 5.0624 555.638 92.800  92.800  3186.63  81.656  3329.80  81.656  -0.10  1.97   0.96  0.10   -12.55066      10.12485 
1 1 1 0   5  18 f 447.340 3.9935 435.570 232.600 232.600 2091.22  50.492  1916.50  50.492  -3.05  -3.98  0.51  -1.88  19.52850       7.986950 
1 1 1 0   5  19 o 225.725 2.1882 217.772 318.800 318.800 552.263  13.935  468.746  13.935  3.19   -2.79  -0.13 0.96   18.49977       4.376435 
1 1 1 0   5  20 o 164.720 2.2933 153.663 341.900 341.900 324.094  10.547  223.396  10.547  5.59   -1.83  -0.56 0.41   30.56644       4.586546 
1 1 1 0   5  21 o 165.510 2.1412 153.125 49.100  49.100  280.045  10.022  268.066  10.022  0.54   0.62   0.13  -0.93  3.618744       4.282495 
1 1 1 0   5  22 o 413.920 3.8180 402.580 30.700  30.700  1787.17  44.670  1645.05  44.670  2.50   1.48   -0.39 -0.71  17.16788       7.635941 
1 1 1 0   5  23 o 133.707 2.0835 127.673 88.200  88.200  186.124  7.8745  171.711  7.8745  0.04   1.16   0.82  -0.05  5.389648       4.166928 
1 1 1 0   5  24 o 93.146  2.0194 76.677  103.600 103.600 96.355   5.2974  77.743   5.2974  -0.46  1.91   0.40  0.20   9.990967       4.038829 
1 1 1 0   5  25 o 200.787 2.1854 195.751 281.000 281.000 393.533  12.408  413.338  12.408  0.11   -0.56  0.15  0.06   -4.931961      4.370781 
1 1 1 0   5  26 o 267.020 2.5663 258.133 146.400 146.400 734.617  19.376  693.049  19.376  -1.11  0.74   -0.16 0.38   7.783661       5.132671 
1 1 1 0   5  27 o 226.925 2.4760 221.230 256.700 256.700 515.945  15.892  514.943  15.892  -0.00  -0.02  0.09  -0.04  0.2208099      4.952044 
1 1 1 0   5  28 o 97.080  2.0637 90.844  56.200  56.200  82.563   5.6314  106.854  5.6314  0.19   0.28   0.00  -0.01  -12.51115      4.127465 
1 1 1 0   5  29 o 47.261  4.2869 37.135  233.200 233.200 30.734   5.3451  15.892   5.3451  -1.61  -2.16  0.20  -0.69  16.21361       8.573770 
1 1 1 0   5  30 o 302.735 3.3482 294.913 115.900 115.900 867.003  28.634  972.092  28.634  -0.96  1.99   0.19  0.24   -17.35648      6.696471 
1 1 1 0   5  31 o 98.089  2.4471 92.458  43.400  43.400  82.133   6.7291  111.722  6.7291  3.39   3.21   -0.08 -1.37  -15.08267      4.894126 
1 1 1 0   5  32 o 203.912 2.6483 198.656 141.600 141.600 408.470  15.272  424.792  15.272  -0.32  0.25   -0.04 0.16   -4.002136      5.296540 
1 1 1 0   5  33 o 183.148 2.3500 178.497 245.200 245.200 326.624  12.170  345.475  12.170  -0.17  -0.38  0.06  -0.07  -5.146393      4.699912 
1 1 1 0   5  34 o 44.632  5.8779 14.712  250.600 250.600 18.565   7.2541  22.478   7.2541  -0.08  -0.23  0.08  -0.06  -5.152229      11.75579 
1 1 1 0   5  35 o 128.518 3.0070 125.783 228.000 228.000 162.119  10.929  169.134  10.929  -0.51  -0.57  0.14  -1.35  -2.729355      6.014040 
1 1 1 0   5  36 o 195.409 2.9099 190.465 296.800 296.800 381.411  16.083  384.370  16.083  0.04   -0.07  0.12  0.16   -0.7570953     5.819833 
1 1 1 0   5  37 o 249.676 3.1832 243.493 228.400 228.400 617.788  22.478  633.585  22.478  -0.22  -0.25  0.03  -0.23  -3.163437      6.366375 
1 1 1 0   5  38 o 187.183 2.9131 182.438 218.400 218.400 364.517  15.415  338.793  15.415  -0.53  -0.42  -0.04 -0.18  6.871155       5.826106 
1 1 1 0   5  39 o 244.389 3.5315 238.234 38.900  38.900  570.303  24.387  631.867  24.387  0.59   0.47   -0.02 -0.08  -12.59549      7.063071 
1 1 1 0   5  40 o 130.906 6.1612 127.591 0.0000  0.0000  173.143  16.131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   5  41 f 163.327 3.3318 159.172 35.500  35.500  251.697  15.367  286.249  15.367  0.41   0.29   -0.02 -0.05  -10.57764      6.663529 
1 1 1 0   5  42 o 49.870  12.616 43.139  0.0000  0.0000  27.394   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   5  43 o 104.963 9.3890 102.236 0.0000  0.0000  114.442  19.710  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   5  44 o 93.879  11.209 91.124  0.0000  0.0000  93.587   21.046  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   5  45 o 75.214  11.136 69.591  0.0000  0.0000  60.848   16.751  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   5  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   5  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   5  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   6  0  o 123.545 1.9494 110.129 347.300 347.300 110.386  6.5859  201.777  6.5859  22.16  -4.99  -5.59 2.65   -36.98726      3.898806 
1 1 1 0   6  1  o 253.229 2.3289 248.398 159.100 159.100 682.454  16.656  602.039  16.656  -7.09  2.71   -3.08 2.77   15.87791       4.657734 
1 1 1 0   6  2  o 153.867 2.2243 138.912 215.300 215.300 275.177  9.5925  201.443  9.5925  -4.40  -3.11  -0.30 -0.84  23.96019       4.448627 
1 1 1 0   6  3  o 416.035 7.0510 405.230 14.900  14.900  1791.70  82.944  1689.91  82.944  0.61   0.16   -0.14 -0.08  12.23398       14.10208 
1 1 1 0   6  4  o 115.853 2.2316 103.436 311.800 311.800 154.626  7.2541  115.397  7.2541  5.73   -6.41  0.51  4.51   16.93060       4.463141 
1 1 1 0   6  5  o 177.411 3.2977 167.135 178.600 178.600 263.914  16.369  370.912  16.369  -11.28 0.28   -3.30 0.16   -30.15527      6.595496 
1 1 1 0   6  6  o 412.049 6.1607 401.572 350.100 350.100 1793.14  71.729  1619.23  71.729  2.21   -0.39  -0.53 0.19   21.10269       12.32141 
1 1 1 0   6  7  o 317.347 3.1439 305.953 344.700 344.700 1046.21  28.205  970.660  28.205  2.36   -0.64  -0.79 0.46   11.90289       6.287879 
1 1 1 0   6  8  o 689.006 6.7899 671.022 92.100  92.100  5088.77  132.100 4452.90  132.100 -0.23  6.13   1.02  0.08   46.14441       13.57988 
1 1 1 0   6  9  o 232.649 2.0607 220.371 73.400  73.400  521.958  13.554  561.235  13.554  0.58   1.96   0.78  -0.51  -8.441238      4.121491 
1 1 1 0   6  10 f 236.357 2.1594 229.546 287.200 287.200 522.483  14.413  596.360  14.413  2.26   -7.29  3.22  2.21   -15.62820      4.318892 
1 1 1 0   6  11 o 493.703 4.1661 480.222 224.100 224.100 2443.43  58.176  2436.12  58.176  -0.10  -0.09  -0.03 -0.97  0.7394409      8.332229 
1 1 1 0   6  12 o 261.378 2.3455 253.291 167.800 167.800 717.532  17.324  650.050  17.324  -2.09  0.45   -0.43 0.20   12.90884       4.690908 
1 1 1 0   6  13 o 234.088 2.2153 225.262 177.500 177.500 578.607  14.651  518.427  14.651  -4.21  0.18   -1.78 0.16   12.85414       4.430699 
1 1 1 0   6  14 o 409.709 4.1307 399.315 70.600  70.600  1594.46  47.820  1767.89  47.820  1.31   3.73   0.78  -0.63  -21.16492      8.261319 
1 1 1 0   6  15 o 312.379 2.8574 305.241 323.400 323.400 968.894  25.246  983.593  25.246  0.33   -0.25  -0.18 0.60   -2.352753      5.714857 
1 1 1 0   6  16 o 404.637 3.6243 395.472 121.900 121.900 1604.24  41.472  1673.11  41.472  -1.04  1.67   0.63  1.28   -8.509583      7.248516 
1 1 1 0   6  17 o 246.694 2.5742 239.128 188.200 188.200 578.225  17.944  640.171  17.944  -1.95  -0.28  -0.48 -0.14  -12.55521      5.148410 
1 1 1 0   6  18 o 481.834 4.3537 468.961 353.800 353.800 2488.19  59.226  2165.53  59.226  6.66   -0.72  -1.27 0.28   33.48279       8.707305 
1 1 1 0   6  19 o 104.261 1.4627 83.287  15.800  15.800  120.599  4.2952  97.453   4.2952  2.66   0.75   -0.83 -0.51  11.10014       2.925439 
1 1 1 0   6  20 o 399.508 3.7132 389.023 246.500 246.500 1559.86  41.949  1635.93  41.949  -0.54  -1.23  0.37  -0.40  -9.520721      7.426402 
1 1 1 0   6  21 o 159.794 1.7124 145.882 109.000 109.000 269.259  7.7313  241.913  7.7313  -0.67  1.96   0.76  0.59   8.556625       3.424880 
1 1 1 0   6  22 o 306.835 2.9898 298.180 155.900 155.900 1029.93  25.866  858.413  25.866  -5.80  2.59   -0.78 0.87   27.94998       5.979561 
1 1 1 0   6  23 o 283.026 2.7509 274.930 141.000 141.000 842.521  22.001  761.867  22.001  -2.41  1.95   -0.15 0.70   14.24841       5.501855 
1 1 1 0   6  24 o 194.805 2.3766 185.231 32.500  32.500  356.690  13.076  403.507  13.076  3.50   2.23   -0.66 -1.43  -12.01643      4.753266 
1 1 1 0   6  25 o 491.701 4.4917 479.191 291.100 291.100 2531.24  62.423  2320.63  62.423  0.95   -2.46  0.31  0.28   21.41608       8.983354 
1 1 1 0   6  26 o 115.919 1.7758 77.800  263.500 263.500 134.773  5.8223  134.105  5.8223  -0.01  -0.06  0.48  -0.11  0.2881927      3.551633 
1 1 1 0   6  27 o 59.228  3.0068 54.218  295.800 295.800 53.642   4.6292  20.521   4.6292  3.61   -7.49  0.91  1.15   27.96035       6.013681 
1 1 1 0   6  28 o 134.738 1.9788 127.421 271.100 271.100 178.822  7.5404  184.597  7.5404  0.01   -0.41  0.42  0.02   -2.142914      3.957601 
1 1 1 0   6  29 o 103.397 2.0890 97.440  238.500 238.500 108.811  6.1087  105.232  6.1087  -0.06  -0.10  0.03  -0.05  1.730843       4.178005 
1 1 1 0   6  30 o 182.161 2.3480 177.082 94.200  94.200  356.594  12.074  308.823  12.074  -0.22  3.01   0.73  0.11   13.11252       4.696036 
1 1 1 0   6  31 f 110.038 2.2512 105.247 287.400 287.400 106.950  6.9677  136.443  6.9677  0.76   -2.42  0.39  0.27   -13.40152      4.502466 
1 1 1 0   6  32 o 205.932 2.5647 200.759 164.400 164.400 420.354  14.938  429.469  14.938  -0.24  0.07   -0.16 0.10   -2.213196      5.129348 
1 1 1 0   6  33 o 34.450  10.219 5.9991  0.0000  0.0000  12.217   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   6  34 o 100.300 3.0731 94.956  127.300 127.300 91.105   8.6858  111.149  8.6858  -1.03  1.35   0.14  0.50   -9.992104      6.146262 
1 1 1 0   6  35 o 228.572 2.8793 222.774 282.500 282.500 514.179  18.612  533.603  18.612  0.04   -0.18  0.03  0.01   -4.248901      5.758645 
1 1 1 0   6  36 o 255.440 3.1511 248.966 62.900  62.900  644.561  22.764  664.844  22.764  0.07   0.14   0.02  -0.03  -3.970139      6.302183 
1 1 1 0   6  37 o 185.747 3.1247 180.990 34.300  34.300  316.840  16.369  376.973  16.369  1.12   0.76   -0.05 -0.13  -16.18660      6.249303 
1 1 1 0   6  38 o 244.055 3.4688 237.877 324.500 324.500 561.951  23.910  636.687  23.910  0.75   -0.54  -0.03 0.08   -15.31126      6.937662 
1 1 1 0   6  39 o 35.033  12.245 15.402  0.0000  0.0000  11.549   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   6  40 o 201.296 3.4638 196.196 97.800  97.800  423.933  19.710  392.578  19.710  -0.02  0.16   0.01  0.00   7.788223       6.927577 
1 1 1 0   6  41 o 45.392  15.814 40.077  0.0000  0.0000  21.094   17.658  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   6  42 o 141.523 6.3566 137.939 0.0000  0.0000  203.734  17.992  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   6  43 o 85.990  11.461 81.966  0.0000  0.0000  78.745   19.710  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   6  44 o 49.585  14.754 41.875  0.0000  0.0000  28.300   15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   6  45 o 95.001  11.127 92.596  0.0000  0.0000  97.309   21.142  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   6  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   6  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   6  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   7  1  o 99.952  1.1330 59.476  160.000 160.000 93.253   3.1975  106.807  3.1975  -1.20  0.44   -0.36 0.30   -6.780090      2.265982 
1 1 1 0   7  2  o 271.324 2.8359 258.079 160.700 160.700 658.783  21.667  818.898  21.667  -12.34 4.33   -3.03 2.42   -29.50613      5.671756 
1 1 1 0   7  3  o 250.309 4.5469 242.251 12.600  12.600  677.157  32.118  579.895  32.118  3.78   0.84   -1.17 -0.55  19.42831       9.093740 
1 1 1 0   7  4  o 94.743  1.8175 82.713  181.100 181.100 86.381   4.8679  93.253   4.8679  -1.58  -0.03  -2.83 -0.11  -3.626808      3.635098 
1 1 1 0   7  5  o 314.790 5.2633 305.177 42.000  42.000  1133.83  46.531  861.181  46.531  6.57   5.92   -0.17 -1.63  43.30627       10.52667 
1 1 1 0   7  6  o 128.878 3.0251 119.505 161.900 161.900 170.566  11.024  161.880  11.024  -0.65  0.21   -0.69 0.51   3.369759       6.050148 
1 1 1 0   7  7  f 129.116 2.6350 113.864 110.000 110.000 182.449  9.5925  151.810  9.5925  -0.54  1.47   0.25  0.21   11.86486       5.270053 
1 1 1 0   7  8  o 593.187 7.1513 576.631 16.600  16.600  3329.66  119.835 3733.31  119.835 5.65   1.69   -1.58 -1.04  -34.02386      14.30255 
1 1 1 0   7  9  o 195.773 1.9171 188.718 23.700  23.700  334.689  10.547  435.291  10.547  11.90  5.22   -2.66 -2.89  -25.69368      3.834160 
1 1 1 0   7  10 o 377.539 3.2575 366.293 224.600 224.600 1546.40  34.695  1310.65  34.695  -5.52  -5.44  -0.02 -1.38  31.22287       6.514924 
1 1 1 0   7  11 o 635.077 6.1879 618.768 197.800 197.800 4181.39  111.102 3902.59  111.102 -2.25  -0.72  -0.47 -0.34  21.95044       12.37582 
1 1 1 0   7  12 o 104.498 1.3345 94.188  12.500  12.500  135.966  3.8657  85.378   3.8657  11.47  2.55   -2.85 -1.33  24.20507       2.669061 
1 1 1 0   7  13 o 426.134 3.9002 415.507 49.500  49.500  1826.35  47.008  1808.41  47.008  0.13   0.15   0.04  -0.23  2.105469       7.800398 
1 1 1 0   7  14 o 248.712 2.3108 238.108 27.600  27.600  727.554  16.083  518.761  16.083  15.37  8.03   -1.85 -2.65  41.97491       4.621692 
1 1 1 0   7  15 o 355.723 3.1470 346.813 182.900 182.900 1212.33  31.641  1321.00  31.641  -3.07  -0.15  -0.95 -0.09  -15.27423      6.293965 
1 1 1 0   7  16 o 223.724 2.1887 215.052 107.200 107.200 522.531  13.840  479.245  13.840  -0.20  0.64   0.07  0.05   9.673920       4.377366 
1 1 1 0   7  17 o 237.779 2.2582 228.617 322.300 322.300 591.015  15.176  540.666  15.176  1.39   -1.07  -0.13 0.49   10.58734       4.516469 
1 1 1 0   7  18 o 45.390  2.2619 37.815  349.200 349.200 12.933   2.7203  30.066   2.7203  4.15   -0.79  -0.87 0.34   -18.87287      4.523862 
1 1 1 0   7  19 o 531.992 5.2995 518.481 191.400 191.400 2943.96  79.699  2730.87  79.699  -0.59  -0.12  -0.03 -0.01  20.02740       10.59901 
1 1 1 0   7  20 o 249.427 2.4421 243.271 328.800 328.800 620.079  17.228  624.851  17.228  0.10   -0.06  -0.14 0.26   -0.9566956     4.884140 
1 1 1 0   7  21 o 132.911 1.8044 90.810  177.600 177.600 185.599  6.7768  168.036  6.7768  -1.12  0.05   -0.48 0.04   6.606827       3.608700 
1 1 1 0   7  22 o 172.936 1.9148 159.668 265.800 265.800 316.983  9.3539  281.906  9.3539  -0.10  -1.30  0.18  -0.03  10.14168       3.829604 
1 1 1 0   7  23 o 196.740 2.1969 189.867 55.900  55.900  371.961  12.217  402.934  12.217  0.74   1.09   0.13  -0.32  -7.871536      4.393705 
1 1 1 0   7  24 o 112.438 1.8920 105.151 86.300  86.300  121.458  6.0132  131.623  6.0132  0.07   1.09   0.64  -0.08  -4.520386      3.783943 
1 1 1 0   7  25 o 299.479 3.4159 292.006 172.800 172.800 866.956  28.921  930.667  28.921  -0.98  0.12   -0.16 0.04   -10.63705      6.831776 
1 1 1 0   7  26 f 381.018 3.4810 371.391 78.900  78.900  1477.58  37.511  1432.53  37.511  0.05   0.25   0.03  -0.01  5.912018       6.962073 
1 1 1 0   7  27 o 73.111  2.4295 65.276  60.400  60.400  63.568   4.9633  44.336   4.9633  1.62   2.84   0.42  -0.71  13.15319       4.859068 
1 1 1 0   7  28 o 152.460 2.0334 148.303 242.000 242.000 209.222  8.7335  257.328  8.7335  -1.83  -3.44  0.40  -0.59  -15.77655      4.066889 
1 1 1 0   7  29 o 75.240  2.4033 69.492  313.600 313.600 47.438   5.0588  66.766   5.0588  1.28   -1.35  0.01  0.30   -12.84444      4.806548 
1 1 1 0   7  30 o 195.542 2.4436 190.448 160.900 160.900 367.046  13.506  399.260  13.506  -1.20  0.42   -0.27 0.21   -8.237030      4.887175 
1 1 1 0   7  31 o 185.387 2.3332 180.328 39.700  39.700  323.760  12.217  365.328  12.217  1.88   1.56   -0.12 -0.65  -11.21101      4.666354 
1 1 1 0   7  32 o 206.011 2.4191 201.001 121.100 121.100 401.121  14.079  449.847  14.079  -1.27  2.11   0.29  0.54   -11.82611      4.838270 
1 1 1 0   7  33 o 192.226 2.4854 187.322 102.400 102.400 356.213  13.506  384.417  13.506  -0.14  0.66   0.11  0.05   -7.336380      4.970882 
1 1 1 0   7  34 o 182.665 2.6511 178.046 185.200 185.200 335.978  13.697  332.828  13.697  -0.03  -0.00  -0.02 -0.00  0.8621674      5.302173 
1 1 1 0   7  35 o 187.447 2.9978 182.818 211.100 211.100 347.049  15.892  357.740  15.892  -0.27  -0.16  -0.11 -0.21  -2.851532      5.995523 
1 1 1 0   7  36 o 135.763 3.1000 132.091 150.200 150.200 232.225  11.645  143.029  11.645  -4.45  2.55   -0.25 0.42   32.85003       6.199980 
1 1 1 0   7  37 o 104.023 3.3905 101.268 238.300 238.300 106.807  9.9743  110.672  9.9743  -0.04  -0.06  0.01  -0.03  -1.858078      6.780986 
1 1 1 0   7  38 o 90.498  5.2735 86.924  0.0000  0.0000  82.467   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   7  39 o 26.549  11.476 11.232  0.0000  0.0000  -0.6681  11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   7  40 o 41.396  14.637 33.589  0.0000  0.0000  16.799   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   7  41 o 106.203 6.9203 103.039 0.0000  0.0000  115.015  14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   7  42 o 112.176 7.1048 109.335 0.0000  0.0000  128.760  15.940  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   7  43 o 34.941  14.323 29.972  0.0000  0.0000  7.0632   15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   7  44 o 65.666  17.410 61.773  0.0000  0.0000  52.974   23.242  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   7  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   7  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   7  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   8  0  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   8  1  o 250.495 2.6697 243.505 204.500 204.500 598.126  18.899  658.020  18.899  -3.55  -1.62  -1.32 -1.52  -11.95508      5.339374 
1 1 1 0   8  2  o 412.866 4.2403 402.297 36.100  36.100  1847.26  49.394  1570.74  49.394  1.81   1.32   -0.04 -0.13  33.48709       8.480587 
1 1 1 0   8  3  o 780.662 15.879 760.904 0.0000  0.0000  6134.12  247.927 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   8  4  o 478.637 7.9239 466.875 249.300 249.300 2404.15  107.188 2194.59  107.188 -0.54  -1.44  0.27  -0.24  21.89090       15.84771 
1 1 1 0   8  5  o 275.686 4.8953 268.245 197.100 197.100 821.522  38.084  702.642  38.084  -2.86  -0.88  -0.57 -0.39  21.56088       9.790540 
1 1 1 0   8  6  o 197.239 3.4150 188.058 207.700 207.700 403.459  19.042  375.302  19.042  -1.96  -1.03  -1.28 -1.86  7.137817       6.829912 
1 1 1 0   8  7  o 399.979 6.6289 391.296 203.300 203.300 1645.43  74.975  1561.63  74.975  -1.59  -0.68  -1.04 -1.10  10.47601       13.25786 
1 1 1 0   8  8  o 698.080 10.278 680.485 126.800 126.800 5352.11  202.302 4465.40  202.302 -1.36  1.82   0.04  0.14   63.51086       20.55557 
1 1 1 0   8  9  o 275.836 2.5975 268.455 66.500  66.500  714.143  20.235  809.591  20.235  1.41   3.24   0.53  -0.56  -17.30161      5.194912 
1 1 1 0   8  10 o 291.836 2.7932 278.628 41.900  41.900  946.655  22.955  762.392  22.955  11.20  10.07  -0.47 -4.41  31.56955       5.586445 
1 1 1 0   8  11 o 343.052 3.3854 334.312 185.600 185.600 1095.27  32.786  1262.88  32.786  -5.26  -0.52  -1.15 -0.23  -24.42880      6.770892 
1 1 1 0   8  12 o 50.460  1.6181 45.433  16.000  16.000  29.350   2.2908  21.858   2.2908  3.33   0.95   -2.86 -1.78  7.424320       3.236250 
1 1 1 0   8  13 o 497.142 4.7892 484.427 64.500  64.500  2631.51  67.243  2322.54  67.243  1.85   3.87   0.44  -0.54  31.07425       9.578329 
1 1 1 0   8  14 o 278.447 2.5814 266.944 255.500 255.500 838.273  20.283  715.384  20.283  -1.14  -4.41  0.76  -0.42  22.06693       5.162877 
1 1 1 0   8  15 o 196.449 2.6057 186.808 130.300 130.300 408.566  14.460  364.230  14.460  -1.54  1.82   0.15  0.90   11.28427       5.211386 
1 1 1 0   8  16 o 316.940 2.8220 306.921 52.800  52.800  984.357  25.294  1025.97  25.294  1.39   1.83   0.71  -2.55  -6.565155      5.644058 
1 1 1 0   8  17 o 280.040 2.5908 269.721 56.900  56.900  783.963  20.521  785.300  20.521  0.01   0.01   0.04  -0.09  -0.2386169     5.181686 
1 1 1 0   8  18 o 111.097 1.6638 94.221  61.200  61.200  109.575  5.2019  138.161  5.2019  1.05   1.90   0.25  -0.39  -12.86569      3.327616 
1 1 1 0   8  19 o 282.788 2.5915 274.237 314.400 314.400 836.412  20.712  764.731  20.712  1.21   -1.23  0.01  0.38   12.67410       5.182974 
1 1 1 0   8  20 f 385.361 3.4548 375.438 277.400 277.400 1468.90  37.654  1505.03  37.654  0.06   -0.50  0.22  0.06   -4.687439      6.909648 
1 1 1 0   8  21 o 246.147 2.3512 239.932 263.600 263.600 603.185  16.369  609.341  16.369  -0.01  -0.11  0.10  -0.02  -1.250549      4.702473 
1 1 1 0   8  22 o 173.650 2.0555 167.490 298.400 298.400 277.229  10.070  327.244  10.070  1.76   -3.26  0.43  0.65   -14.40105      4.111032 
1 1 1 0   8  23 o 187.501 2.5557 180.733 288.200 288.200 349.293  13.554  354.542  13.554  0.07   -0.21  0.28  0.20   -1.399887      5.111488 
1 1 1 0   8  24 o 235.693 2.4413 229.678 63.800  63.800  563.144  16.274  549.018  16.274  0.08   0.15   0.03  -0.04  2.996750       4.882651 
1 1 1 0   8  25 o 143.391 1.8492 134.303 324.300 324.300 216.333  7.4927  195.430  7.4927  0.93   -0.67  -0.09 0.26   7.288849       3.698455 
1 1 1 0   8  26 o 219.128 2.2793 213.957 186.800 186.800 477.432  14.126  484.018  14.126  -0.28  -0.03  -0.45 -0.11  -1.502762      4.558529 
1 1 1 0   8  27 o 161.818 2.0654 156.688 288.800 288.800 294.648  9.4016  231.462  9.4016  1.97   -5.78  0.98  0.75   19.52396       4.130793 
1 1 1 0   8  28 o 53.012  3.1920 38.031  43.500  43.500  30.687   4.7724  25.771   4.7724  0.28   0.27   -0.01 -0.13  4.636288       6.384014 
1 1 1 0   8  29 o 71.900  2.4641 65.041  252.000 252.000 51.924   5.0110  51.637   5.0110  -0.01  -0.04  0.44  -0.32  0.1991348      4.928176 
1 1 1 0   8  30 o 111.003 2.3456 103.367 323.100 323.100 114.538  7.3495  132.625  7.3495  0.19   -0.14  -0.00 0.01   -8.147278      4.691227 
1 1 1 0   8  31 o 215.092 2.6397 209.580 312.600 312.600 435.005  16.035  493.085  16.035  0.73   -0.79  0.01  0.10   -13.50119      5.279325 
1 1 1 0   8  32 o 108.563 2.8014 104.108 264.800 264.800 125.323  8.5903  111.149  8.5903  -0.05  -0.53  0.11  -0.02  6.528053       5.602782 
1 1 1 0   8  33 o 144.891 2.6961 140.976 270.300 270.300 194.476  11.024  226.976  11.024  0.01   -2.41  0.72  0.01   -11.21539      5.392256 
1 1 1 0   8  34 o 181.163 2.5708 176.581 50.500  50.500  323.712  13.172  334.116  13.172  0.16   0.19   0.02  -0.12  -2.871399      5.141652 
1 1 1 0   8  35 o 282.699 3.2470 275.593 111.200 111.200 811.405  25.962  793.127  25.962  -0.14  0.37   0.23  0.21   3.232819       6.494084 
1 1 1 0   8  36 o 175.855 3.3787 171.363 358.900 358.900 300.757  16.799  320.849  16.799  0.47   -0.01  -0.14 0.01   -5.712585      6.757424 
1 1 1 0   8  37 o 205.350 3.1485 200.128 45.500  45.500  409.043  18.278  438.680  18.278  0.26   0.26   0.00  -0.05  -7.216125      6.296905 
1 1 1 0   8  38 o 131.302 3.7875 127.980 200.200 200.200 152.812  13.983  196.098  13.983  -0.28  -0.10  -0.01 -0.01  -16.48331      7.575096 
1 1 1 0   8  39 o 118.254 3.5963 114.797 306.000 306.000 144.222  12.026  137.970  12.026  0.19   -0.26  0.10  0.32   2.643410       7.192678 
1 1 1 0   8  40 o 66.707  9.3363 60.453  0.0000  0.0000  46.054   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   8  41 o 54.987  14.439 51.804  0.0000  0.0000  34.218   16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   8  42 f 36.047  14.173 31.890  0.0000  0.0000  10.070   14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   8  43 o 36.727  15.986 32.764  0.0000  0.0000  3.0543   21.953  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   8  44 o 44.171  15.753 40.046  0.0000  0.0000  21.810   17.610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   8  45 o 35.959  14.798 31.692  0.0000  0.0000  8.9721   17.133  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   8  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   9  1  o 226.169 2.1492 213.681 59.000  59.000  497.380  13.745  526.110  13.745  1.06   1.77   0.81  -1.52  -6.351425      4.298438 
1 1 1 0   9  2  o 116.899 1.7368 100.281 75.000  75.000  114.204  5.6792  161.164  5.6792  2.23   8.32   2.33  -1.35  -20.08587      3.473533 
1 1 1 0   9  3  o 598.505 6.0008 583.636 237.300 237.300 3831.72  101.414 3353.76  101.414 -3.29  -5.13  0.46  -1.01  39.92914       12.00158 
1 1 1 0   9  4  o 528.861 6.1712 515.336 203.400 203.400 2961.04  92.203  2648.35  92.203  -2.19  -0.95  -0.22 -0.24  29.56244       12.34233 
1 1 1 0   9  5  o 289.847 5.1093 272.544 33.400  33.400  902.558  41.806  782.150  41.806  0.73   0.48   -0.03 -0.06  20.77090       10.21867 
1 1 1 0   9  6  o 306.038 6.4170 298.259 0.0000  0.0000  937.635  39.277  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   9  7  o 120.869 2.7361 114.732 32.400  32.400  146.704  9.3539  145.606  9.3539  0.13   0.08   -1.00 -2.12  0.4540634      5.472229 
1 1 1 0   9  8  o 439.408 7.0997 428.196 107.400 107.400 2118.57  87.955  1762.02  87.955  -0.58  1.85   0.12  0.08   40.57129       14.19938 
1 1 1 0   9  9  o 450.202 6.5258 438.837 11.400  11.400  2066.02  83.088  1997.49  83.088  0.55   0.11   -0.28 -0.12  7.611237       13.05151 
1 1 1 0   9  10 o 127.870 1.3772 87.740  343.500 343.500 179.777  4.9633  148.040  4.9633  2.96   -0.88  -0.80 0.52   12.40971       2.754374 
1 1 1 0   9  11 o 122.576 1.5543 109.716 17.300  17.300  119.931  5.2974  184.024  5.2974  2.54   0.79   -0.14 -0.09  -26.14433      3.108586 
1 1 1 0   9  12 o 118.464 1.3959 72.279  156.900 156.900 138.925  4.6770  141.788  4.6770  -0.35  0.15   -1.07 1.12   -1.208572      2.791773 
1 1 1 0   9  13 o 188.806 2.1002 181.135 8.2000  8.2000  352.156  11.215  361.033  11.215  0.53   0.08   -0.90 -0.26  -2.350723      4.200491 
1 1 1 0   9  14 o 399.962 4.2677 389.673 288.600 288.600 1667.77  48.249  1537.19  48.249  0.41   -1.21  0.16  0.12   16.32315       8.535436 
1 1 1 0   9  15 o 219.632 2.1830 207.298 49.900  49.900  464.021  13.554  501.485  13.554  0.82   0.98   0.07  -0.40  -8.528671      4.366063 
1 1 1 0   9  16 o 333.369 3.1588 325.084 212.600 212.600 1134.50  29.780  1090.35  29.780  -0.69  -0.44  -0.15 -0.32  6.620972       6.317513 
1 1 1 0   9  17 o 162.861 1.7517 154.254 134.600 134.600 255.944  8.0654  274.843  8.0654  -0.28  0.29   0.00  0.08   -5.802124      3.503484 
1 1 1 0   9  18 o 277.965 2.4893 271.231 300.400 300.400 755.758  19.567  790.740  19.567  0.80   -1.36  0.42  0.75   -6.292511      4.978524 
1 1 1 0   9  19 o 113.952 1.6187 102.257 267.700 267.700 118.642  5.2019  141.645  5.2019  -0.12  -2.89  0.83  -0.07  -10.09326      3.237458 
1 1 1 0   9  20 o 241.690 2.3055 232.992 262.600 262.600 559.135  15.749  610.534  15.749  -0.52  -4.01  1.79  -0.48  -10.63322      4.610981 
1 1 1 0   9  21 o 212.837 2.1420 207.430 306.900 306.900 433.764  12.885  473.280  12.885  0.94   -1.25  0.10  0.33   -9.283051      4.283998 
1 1 1 0   9  22 o 330.074 3.0160 321.790 161.600 161.600 1086.96  28.157  1095.17  28.157  -0.11  0.04   -0.11 0.09   -1.243439      6.032051 
1 1 1 0   9  23 o 137.650 1.6635 131.387 100.800 100.800 167.893  6.4428  212.563  6.4428  -0.98  5.15   1.00  0.40   -16.22581      3.326929 
1 1 1 0   9  24 o 176.729 2.0241 173.173 279.200 279.200 315.456  10.118  309.777  10.118  0.11   -0.65  1.84  0.61   1.606750       4.048215 
1 1 1 0   9  25 o 142.792 1.8322 137.645 141.000 141.000 197.864  7.3972  210.320  7.3972  -1.36  1.10   -0.36 1.71   -4.361603      3.664410 
1 1 1 0   9  26 o 83.749  1.9543 70.863  85.700  85.700  69.820   4.6292  70.584   4.6292  0.00   0.05   0.17  -0.03  -0.4558792     3.908606 
1 1 1 0   9  27 o 143.224 2.1599 137.939 49.000  49.000  235.041  8.6858  177.725  8.6858  3.02   3.47   0.10  -0.68  20.00940       4.319751 
1 1 1 0   9  28 o 71.222  2.4179 59.965  106.400 106.400 52.831   4.8679  48.822   4.8679  -0.13  0.44   0.32  0.21   2.814316       4.835759 
1 1 1 0   9  29 o 122.729 2.3514 118.315 128.700 128.700 170.614  8.1131  132.339  8.1131  -2.95  3.67   0.27  1.23   15.59325       4.702804 
1 1 1 0   9  30 o 43.382  5.2939 33.745  318.400 318.400 9.7357   6.0132  31.450   6.0132  0.55   -0.49  -0.00 0.03   -25.16204      10.58789 
1 1 1 0   9  31 o 235.823 2.7789 229.382 355.500 355.500 504.300  18.469  613.111  18.469  6.09   -0.48  -1.11 0.18   -23.07048      5.557855 
1 1 1 0   9  32 o 120.066 2.8952 114.280 66.000  66.000  142.456  9.8312  146.656  9.8312  0.06   0.13   0.07  -0.08  -1.748917      5.790342 
1 1 1 0   9  33 o 103.381 3.2807 97.372  44.000  44.000  105.900  9.5925  108.620  9.5925  0.06   0.05   -0.00 -0.08  -1.315651      6.561498 
1 1 1 0   9  34 o 184.787 3.0788 180.107 63.000  63.000  329.917  16.083  355.592  16.083  0.03   0.06   0.00  -0.00  -6.947357      6.157612 
1 1 1 0   9  35 o 73.556  6.8774 66.482  0.0000  0.0000  54.644   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   9  36 o 189.957 3.4731 185.132 225.400 225.400 361.510  18.660  364.469  18.660  -0.02  -0.02  0.00  -0.04  -0.7788239     6.946183 
1 1 1 0   9  37 o 46.674  11.633 41.538  0.0000  0.0000  23.480   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   9  38 o 175.340 3.5377 170.893 3.1000  3.1000  331.205  17.515  289.638  17.515  0.58   0.03   -0.05 -0.01  11.85342       7.075399 
1 1 1 0   9  39 o 57.908  11.618 50.280  0.0000  0.0000  36.413   12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   9  40 o 74.545  7.8425 70.900  0.0000  0.0000  57.078   11.692  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   9  41 o 84.894  8.9665 80.049  0.0000  0.0000  74.927   15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   9  42 o 32.131  14.164 27.069  0.0000  0.0000  -0.7159  17.706  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   9  43 o 32.335  14.883 17.409  0.0000  0.0000  -9.3539  22.287  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   9  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   9  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   9  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   10 0  o 396.174 7.3049 385.521 183.800 183.800 1597.13  81.847  1546.79  81.847  -0.42  -0.03  -0.29 -0.04  6.354370       14.60974 
1 1 1 0   10 1  o 344.546 3.4427 336.632 266.900 266.900 1190.67  33.550  1185.13  33.550  -0.01  -0.16  0.95  -0.10  0.8033752      6.885437 
1 1 1 0   10 2  o 516.099 5.1988 502.995 177.400 177.400 2786.75  75.834  2550.95  75.834  -0.71  0.03   -0.04 0.00   22.84491       10.39759 
1 1 1 0   10 3  o 359.074 3.8729 349.583 41.900  41.900  1424.90  39.181  1162.56  39.181  3.05   2.73   -0.04 -0.36  36.53003       7.745841 
1 1 1 0   10 4  o 647.997 6.6006 631.620 16.100  16.100  4444.11  120.837 3980.24  120.837 1.29   0.37   -0.07 -0.04  35.79315       13.20110 
1 1 1 0   10 5  o 675.675 8.5017 658.384 85.900  85.900  5046.01  161.880 4142.78  161.880 0.31   4.31   0.35  -0.05  66.83881       17.00337 
1 1 1 0   10 6  o 166.416 3.7963 155.502 35.000  35.000  292.596  17.849  262.148  17.849  0.28   0.20   -0.01 -0.04  9.148132       7.592608 
1 1 1 0   10 7  f 141.898 3.0465 126.089 172.300 172.300 224.637  12.170  179.538  12.170  -2.21  0.30   -0.43 0.12   15.89145       6.092989 
1 1 1 0   10 8  o 607.209 9.8216 591.838 4.6000  4.6000  3870.95  168.561 3549.86  168.561 0.34   0.03   -0.02 -0.00  26.43958       19.64327 
1 1 1 0   10 9  o 240.604 4.0975 226.889 258.600 258.600 600.655  27.871  558.801  27.871  -0.30  -1.48  0.84  -0.35  8.697678       8.194923 
1 1 1 0   10 10 o 228.835 3.6402 220.270 351.400 351.400 556.654  23.528  492.608  23.528  2.33   -0.35  -0.73 0.22   13.99385       7.280399 
1 1 1 0   10 11 o 209.233 2.0126 201.618 122.300 122.300 404.462  11.883  472.707  11.883  -1.80  2.85   0.32  0.68   -16.30844      4.025137 
1 1 1 0   10 12 o 127.344 1.4354 115.746 141.100 141.100 147.849  5.1542  177.199  5.1542  -1.29  1.04   -0.07 0.31   -11.52403      2.870795 
1 1 1 0   10 13 o 234.145 2.4449 217.540 278.800 278.800 523.056  16.178  574.598  16.178  0.29   -1.89  0.57  0.18   -11.00641      4.889867 
1 1 1 0   10 14 o 133.966 1.5886 128.264 11.300  11.300  170.184  6.0132  189.083  6.0132  2.22   0.45   -1.53 -0.64  -7.053558      3.177242 
1 1 1 0   10 15 f 58.008  1.5910 43.285  292.600 292.600 24.626   2.5294  44.097   2.5294  3.80   -9.14  2.44  2.45   -16.78344      3.181959 
1 1 1 0   10 16 o 37.667  2.3805 9.0016  352.500 352.500 13.029   2.5294  15.415   2.5294  1.32   -0.17  -2.25 0.60   -3.167511      4.760920 
1 1 1 0   10 17 f 39.934  2.1662 4.0685  219.400 219.400 14.126   2.4339  17.897   2.4339  -0.57  -0.47  -0.06 -0.29  -4.720554      4.332398 
1 1 1 0   10 18 o 142.525 1.7344 135.347 279.500 279.500 184.215  6.9677  223.158  6.9677  0.33   -1.99  0.22  0.08   -13.66173      3.468806 
1 1 1 0   10 19 o 161.910 1.8956 152.462 316.900 316.900 293.217  8.6381  233.084  8.6381  6.63   -6.22  -0.17 2.65   18.56969       3.791153 
1 1 1 0   10 20 o 49.443  2.1975 37.983  172.600 172.600 17.324   2.9589  32.834   2.9589  -2.78  0.36   -0.38 0.10   -15.68492      4.395084 
1 1 1 0   10 21 o 204.398 2.2008 197.923 289.800 289.800 451.327  12.695  386.231  12.695  1.78   -4.96  1.05  0.86   15.92378       4.401669 
1 1 1 0   10 22 o 227.553 3.5787 221.617 128.100 128.100 489.220  23.003  550.115  23.003  -1.01  1.29   0.07  0.29   -13.38058      7.157310 
1 1 1 0   10 23 o 225.923 2.4442 220.202 356.700 356.700 487.311  15.606  535.416  15.606  0.73   -0.04  -0.06 0.01   -10.64651      4.888454 
1 1 1 0   10 24 o 29.478  4.4861 11.400  177.900 177.900 5.0110   3.7702  13.220   3.7702  -0.77  0.03   -0.09 0.01   -13.64935      8.972110 
1 1 1 0   10 25 o 221.555 2.3076 216.429 117.300 117.300 491.892  14.460  491.176  14.460  -0.02  0.03   0.41  0.57   0.1615448      4.615129 
1 1 1 0   10 26 o 116.153 2.2397 107.399 80.800  80.800  142.743  7.3495  127.662  7.3495  0.24   1.48   0.68  -0.23  6.491806       4.479432 
1 1 1 0   10 27 o 61.847  2.8300 57.031  160.500 160.500 52.974   4.7247  26.057   4.7247  -4.24  1.50   -0.54 0.44   21.76041       5.659911 
1 1 1 0   10 28 o 219.721 2.5960 214.596 313.500 313.500 474.330  16.131  493.228  16.131  0.65   -0.68  0.04  0.72   -4.300629      5.191947 
1 1 1 0   10 29 o 93.983  2.8230 89.663  207.000 207.000 94.255   7.4927  82.992   7.4927  -1.31  -0.67  -0.58 -0.80  5.991982       5.645919 
1 1 1 0   10 30 o 186.830 2.5970 181.939 39.700  39.700  325.144  13.697  375.254  13.697  1.49   1.24   -0.06 -0.31  -13.41064      5.193934 
1 1 1 0   10 31 o 53.202  5.0810 44.195  298.900 298.900 48.440   6.5859  14.365   6.5859  0.82   -1.49  0.05  0.08   32.54298       10.16197 
1 1 1 0   10 32 o 154.387 2.9012 150.759 123.000 123.000 223.206  12.647  255.467  12.647  -1.12  1.72   0.29  0.66   -10.44823      5.802345 
1 1 1 0   10 33 o 28.800  9.7448 22.725  0.0000  0.0000  7.8745   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   10 34 f 176.754 3.0618 172.439 155.300 155.300 289.685  15.272  338.650  15.272  -1.66  0.76   -0.22 0.26   -13.85112      6.123542 
1 1 1 0   10 35 o 147.370 3.1715 143.875 35.400  35.400  240.148  13.172  197.482  13.172  1.98   1.41   -0.19 -0.54  14.47559       6.342995 
1 1 1 0   10 36 f 176.678 3.1341 172.262 310.300 310.300 302.475  15.653  325.574  15.653  0.32   -0.38  0.02  0.12   -6.536896      6.268125 
1 1 1 0   10 37 o 160.248 3.7306 156.225 356.800 356.800 220.247  16.751  301.473  16.751  1.56   -0.09  -0.09 0.01   -25.34389      7.461287 
1 1 1 0   10 38 o 46.352  12.376 40.642  0.0000  0.0000  23.623   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   10 39 o 65.820  8.9183 61.957  0.0000  0.0000  44.861   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   10 40 o 53.655  10.197 49.116  0.0000  0.0000  31.116   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   10 41 f 43.133  13.355 37.389  0.0000  0.0000  20.951   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   10 42 o 78.244  11.253 72.657  0.0000  0.0000  66.432   17.610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   10 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   10 44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   10 45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   11 1  o 307.913 2.8349 299.604 228.800 228.800 988.509  24.673  909.573  24.673  -1.13  -1.30  0.05  -0.39  12.81784       5.669790 
1 1 1 0   11 2  f 326.271 3.5150 317.686 335.200 335.200 1121.37  32.405  1010.94  32.405  1.05   -0.48  -0.08 0.09   16.92361       7.029955 
1 1 1 0   11 3  o 218.741 2.5253 210.597 225.700 225.700 530.692  15.558  429.374  15.558  -3.54  -3.63  0.02  -0.96  23.15938       5.050519 
1 1 1 0   11 4  o 204.958 2.7034 194.617 88.100  88.100  480.820  15.558  363.848  15.558  0.09   2.80   0.20  -0.01  28.53551       5.406725 
1 1 1 0   11 5  f 302.617 3.5695 295.050 298.700 298.700 982.305  30.496  853.259  30.496  0.54   -1.00  0.04  0.06   21.32166       7.139020 
1 1 1 0   11 6  f 239.290 3.3890 232.140 119.000 119.000 668.710  22.717  484.877  22.717  -2.30  4.15   0.20  0.33   38.41222       6.778071 
1 1 1 0   11 7  o 452.260 5.8462 440.293 158.700 158.700 2041.21  74.784  2061.16  74.784  -0.22  0.08   -0.39 0.36   -2.205475      11.69250 
1 1 1 0   11 8  o 162.624 4.7834 145.054 0.0000  0.0000  264.725  15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   11 9  o 320.771 5.8312 312.466 329.200 329.200 1211.09  52.353  867.146  52.353  2.88   -1.71  -0.09 0.16   53.61255       11.66241 
1 1 1 0   11 10 o 336.932 6.9193 328.400 0.0000  0.0000  1137.65  46.626  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   11 11 o 84.940  2.6406 72.116  141.900 141.900 87.144   6.2519  58.653   6.2519  -4.83  3.79   -0.47 1.88   16.77135       5.281289 
1 1 1 0   11 12 o 272.238 4.0040 262.501 113.200 113.200 750.891  30.830  733.949  30.830  -0.10  0.23   0.10  0.11   3.111633       8.008074 
1 1 1 0   11 13 o 209.258 2.0746 193.337 141.000 141.000 490.270  12.217  388.856  12.217  -12.61 10.21  -1.10 5.18   24.23175       4.149210 
1 1 1 0   11 14 o 304.212 2.8955 296.526 199.700 199.700 941.596  24.912  911.244  24.912  -0.61  -0.22  -0.21 -0.17  4.988708       5.791084 
1 1 1 0   11 15 o 157.885 1.7425 148.471 78.000  78.000  242.438  7.7790  256.422  7.7790  0.05   0.25   0.03  -0.01  -4.428253      3.484952 
1 1 1 0   11 16 o 115.333 1.4736 106.728 272.700 272.700 152.144  4.7724  115.254  4.7724  0.36   -7.82  2.31  0.21   15.99313       2.947155 
1 1 1 0   11 17 f 313.593 3.1872 306.888 321.400 321.400 1024.25  28.253  946.416  28.253  3.74   -2.98  -0.58 2.56   12.41068       6.374303 
1 1 1 0   11 18 o 44.459  2.1950 33.372  324.100 324.100 23.862   2.7203  16.083   2.7203  2.07   -1.50  -0.33 0.99   8.748596       4.389926 
1 1 1 0   11 19 o 355.075 3.6601 345.889 166.800 166.800 1183.22  36.700  1347.44  36.700  -3.32  0.78   -0.41 0.20   -23.12448      7.320144 
1 1 1 0   11 20 o 235.012 2.4009 229.211 236.100 236.100 521.815  15.940  585.097  15.940  -2.39  -3.55  0.50  -1.24  -13.46358      4.801898 
1 1 1 0   11 21 o 295.432 3.0449 288.005 135.100 135.100 898.072  25.437  851.398  25.437  -1.18  1.18   -0.00 0.75   7.899292       6.089874 
1 1 1 0   11 22 o 221.617 2.3568 216.048 283.500 283.500 458.676  14.747  526.015  14.747  0.93   -3.89  0.86  0.44   -15.19261      4.713507 
1 1 1 0   11 23 o 180.665 2.1279 175.404 347.500 347.500 295.173  10.833  359.983  10.833  4.93   -1.09  -0.93 0.43   -17.93628      4.255781 
1 1 1 0   11 24 o 297.374 2.9399 290.186 0.0000  0.0000  863.806  24.721  909.239  24.721  1.56   0.00   -0.71 -0.00  -7.639069      5.879727 
1 1 1 0   11 25 o 37.331  3.9364 18.572  64.900  64.900  13.267   4.1520  14.747   4.1520  0.04   0.09   0.04  -0.04  -1.981537      7.872893 
1 1 1 0   11 26 o 128.177 2.0414 123.479 24.600  24.600  158.492  7.3972  170.614  7.3972  1.14   0.52   -0.57 -0.66  -4.728577      4.082873 
1 1 1 0   11 27 o 150.904 2.1962 146.813 159.300 159.300 211.275  9.3539  245.445  9.3539  -1.54  0.58   -0.21 0.18   -11.32190      4.392329 
1 1 1 0   11 28 o 194.426 2.9395 189.472 111.100 111.100 336.264  16.083  424.219  16.083  -0.71  1.83   0.09  0.09   -22.61929      5.879009 
1 1 1 0   11 29 o 34.159  8.1959 25.008  0.0000  0.0000  12.265   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   11 30 o 93.871  3.1423 88.816  338.300 338.300 107.665  8.2085  71.013   8.2085  3.61   -1.44  -0.58 0.55   19.52266       6.284610 
1 1 1 0   11 31 o 58.540  6.1551 50.425  0.0000  0.0000  34.505   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   11 32 o 33.239  9.9369 18.752  0.0000  0.0000  11.406   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   11 33 o 210.305 2.8400 204.956 278.600 278.600 406.657  16.847  482.824  16.847  0.25   -1.65  0.15  0.05   -18.10883      5.680082 
1 1 1 0   11 34 o 185.413 3.2605 180.709 307.900 307.900 329.964  17.085  361.892  17.085  0.65   -0.83  0.08  0.31   -8.609818      6.521047 
1 1 1 0   11 35 o 90.618  3.9029 86.688  327.000 327.000 66.146   9.8312  101.461  9.8312  1.16   -0.75  -0.05 0.12   -19.48608      7.805856 
1 1 1 0   11 36 o 53.055  10.585 50.081  0.0000  0.0000  30.209   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   11 37 o 77.175  8.6265 71.714  0.0000  0.0000  61.421   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   11 38 o 148.723 6.9152 144.956 0.0000  0.0000  226.117  20.569  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   11 39 o 35.878  13.486 22.714  0.0000  0.0000  11.502   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   11 40 o 73.093  11.230 69.152  0.0000  0.0000  57.555   16.417  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   11 41 o 113.485 9.3779 110.611 0.0000  0.0000  136.539  21.285  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   11 42 o 32.855  14.525 24.436  0.0000  0.0000  -0.1432  18.803  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   11 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   11 44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   12 0  o 66.127  1.8663 53.841  6.1000  6.1000  32.309   3.3884  56.887   3.3884  4.90   0.53   -1.17 -0.25  -18.58375      3.732551 
1 1 1 0   12 1  o 133.719 1.5338 127.189 255.700 255.700 199.200  5.7746  159.589  5.7746  -1.49  -5.86  2.32  -1.26  14.81123       3.067697 
1 1 1 0   12 2  o 220.149 2.5527 203.961 11.400  11.400  474.807  15.892  495.185  15.892  0.17   0.03   -0.03 -0.01  -4.628250      5.105308 
1 1 1 0   12 3  o 457.155 4.7355 445.883 25.000  25.000  2106.92  61.230  2081.58  61.230  0.22   0.10   -0.18 -0.21  2.771576       9.470916 
1 1 1 0   12 4  o 389.369 4.1072 380.008 1.0000  1.0000  1591.26  45.195  1447.47  45.195  2.10   0.04   -0.39 -0.01  18.46481       8.214424 
1 1 1 0   12 5  o 342.240 4.1525 334.749 249.500 249.500 1139.41  40.184  1207.66  40.184  -0.88  -2.37  1.20  -1.04  -9.970428      8.305056 
1 1 1 0   12 6  o 346.850 4.6124 338.045 7.4000  7.4000  1301.20  45.147  1113.88  45.147  1.04   0.13   -0.04 -0.01  27.00256       9.224837 
1 1 1 0   12 7  o 463.319 8.7277 451.505 136.000 136.000 2501.55  113.392 1851.22  113.392 -2.61  2.52   -0.01 0.22   70.18231       17.45538 
1 1 1 0   12 8  o 174.891 2.6550 166.650 150.800 150.800 319.370  13.124  293.121  13.124  -1.02  0.57   -0.18 0.30   7.504181       5.309922 
1 1 1 0   12 9  o 450.347 8.4152 439.034 14.600  14.600  2030.76  107.188 2057.77  107.188 0.16   0.04   -0.21 -0.12  -2.998962      16.83032 
1 1 1 0   12 10 o 164.238 4.1685 152.325 125.600 125.600 339.175  18.946  209.222  18.946  -1.05  1.46   0.02  0.05   39.56223       8.337048 
1 1 1 0   12 11 o 280.442 5.0850 273.438 251.000 251.000 807.444  40.327  771.269  40.327  -0.13  -0.39  0.11  -0.08  6.449615       10.17003 
1 1 1 0   12 12 o 114.678 6.1176 97.078  289.300 289.300 150.426  19.710  115.206  19.710  0.28   -0.81  0.11  0.09   15.35616       12.23527 
1 1 1 0   12 13 f 244.396 4.0667 237.967 325.500 325.500 606.955  28.109  590.681  28.109  0.28   -0.19  -0.09 0.24   3.329422       8.133438 
1 1 1 0   12 14 o 329.674 4.7394 321.385 274.600 274.600 1194.20  44.049  991.849  44.049  0.34   -4.26  0.57  0.09   30.68942       9.478747 
1 1 1 0   12 15 o 238.541 2.9368 233.001 170.900 170.900 550.211  19.805  589.822  19.805  -1.78  0.28   -0.72 0.24   -8.302780      5.873619 
1 1 1 0   12 16 o 351.438 3.9679 342.533 43.000  43.000  1286.64  39.420  1191.81  39.420  0.27   0.26   -0.00 -0.02  13.49136       7.935853 
1 1 1 0   12 17 o 365.339 3.4593 356.335 11.000  11.000  1345.87  35.745  1330.50  35.745  0.37   0.07   -0.57 -0.23  2.103149       6.918530 
1 1 1 0   12 18 o 88.861  1.5832 85.271  91.000  91.000  87.955   3.9611  70.536   3.9611  -0.10  5.96   3.69  0.12   9.801445       3.166449 
1 1 1 0   12 19 o 123.240 1.6039 117.038 306.600 306.600 143.268  5.5837  160.926  5.5837  0.42   -0.57  0.03  0.09   -7.164032      3.207799 
1 1 1 0   12 20 o 66.002  2.1428 61.549  123.200 123.200 62.566   3.7702  28.062   3.7702  -5.56  8.51   0.78  1.79   26.13884       4.285613 
1 1 1 0   12 21 o 138.323 2.0398 134.319 6.1000  6.1000  165.746  7.9222  219.197  7.9222  7.37   0.79   -1.80 -0.39  -19.32112      4.079601 
1 1 1 0   12 22 o 95.588  2.1091 90.711  47.900  47.900  71.157   5.5837  114.347  5.5837  4.33   4.80   0.11  -1.04  -22.59194      4.218180 
1 1 1 0   12 23 o 100.095 1.8711 88.534  19.500  19.500  99.839   5.2974  100.745  5.2974  0.10   0.03   -0.49 -0.40  -0.4529572     3.742282 
1 1 1 0   12 24 o 323.826 3.1767 315.456 116.600 116.600 963.883  29.016  1143.47  29.016  -3.85  7.68   1.06  1.42   -27.72879      6.353446 
1 1 1 0   12 25 o 155.334 2.0969 151.392 184.800 184.800 236.043  9.2107  247.211  9.2107  -0.71  -0.06  -0.49 -0.08  -3.594666      4.193741 
1 1 1 0   12 26 o 117.085 2.2303 112.117 345.600 345.600 162.262  7.3018  114.395  7.3018  7.68   -1.98  -1.76 0.97   20.44132       4.460513 
1 1 1 0   12 27 o 19.286  7.6519 8.0742  0.0000  0.0000  2.0044   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   12 28 o 45.501  4.3039 35.330  237.900 237.900 20.044   5.5360  21.619   5.5360  -0.09  -0.14  0.11  -0.22  -1.730610      8.607820 
1 1 1 0   12 29 o 58.386  3.7761 44.425  341.100 341.100 28.253   6.1564  40.852   6.1564  0.50   -0.17  -0.05 0.04   -10.78960      7.552240 
1 1 1 0   12 30 o 162.606 2.9098 158.279 322.500 322.500 226.594  13.267  306.961  13.267  3.08   -2.36  -0.12 0.45   -24.71225      5.819629 
1 1 1 0   12 31 o 146.642 2.7062 142.552 337.600 337.600 191.374  11.167  241.532  11.167  1.56   -0.64  -0.12 0.12   -17.10216      5.412471 
1 1 1 0   12 32 o 41.690  9.5820 31.405  0.0000  0.0000  18.469   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   12 33 o 62.470  7.5631 51.773  0.0000  0.0000  39.659   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   12 34 o 35.771  10.821 30.729  0.0000  0.0000  13.458   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   12 35 o 78.779  6.6940 74.694  0.0000  0.0000  63.139   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   12 36 o 88.496  6.3905 85.823  0.0000  0.0000  79.699   11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   12 37 o 141.223 5.4069 137.648 0.0000  0.0000  202.350  15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   12 38 o 112.873 7.2301 110.014 0.0000  0.0000  131.050  16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   12 39 o 61.711  11.677 57.825  0.0000  0.0000  42.331   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   12 40 o 31.815  13.783 15.089  0.0000  0.0000  1.9090   16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   12 41 o 108.906 9.6626 106.148 0.0000  0.0000  126.898  21.046  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   12 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   13 1  o 250.935 2.8583 244.568 129.200 129.200 644.418  20.283  616.452  20.283  -0.25  0.30   0.02  0.07   5.572433       5.716506 
1 1 1 0   13 2  o 64.328  1.9271 57.451  212.800 212.800 26.248   3.2930  59.989   3.2930  -11.74 -7.57  -1.31 -2.89  -26.22561      3.854268 
1 1 1 0   13 3  o 209.835 2.5818 205.064 132.500 132.500 451.756  15.319  429.803  15.319  -0.95  1.03   0.09  1.02   5.231018       5.163566 
1 1 1 0   13 4  o 270.194 3.0739 261.704 251.200 251.200 672.671  23.433  791.790  23.433  -2.41  -7.08  1.55  -1.19  -22.04333      6.147707 
1 1 1 0   13 5  o 75.922  1.6714 39.289  325.500 325.500 52.831   3.5793  62.709   3.5793  1.99   -1.37  -0.51 1.33   -6.505981      3.342834 
1 1 1 0   13 6  o 92.113  2.3480 84.994  325.600 325.600 79.795   6.1087  90.199   6.1087  1.40   -0.96  -0.42 1.09   -5.647346      4.695966 
1 1 1 0   13 7  o 160.656 2.4788 155.726 265.900 265.900 261.910  11.263  254.799  11.263  -0.03  -0.48  0.65  -0.09  2.213074       4.957567 
1 1 1 0   13 8  o 194.383 2.9878 189.862 249.400 249.400 415.724  16.369  342.754  16.369  -1.78  -4.74  0.90  -0.79  18.76968       5.975551 
1 1 1 0   13 9  o 303.762 4.0440 296.987 115.500 115.500 914.680  34.743  935.535  34.743  -0.38  0.80   1.01  1.25   -3.432861      8.088007 
1 1 1 0   13 10 o 254.409 3.4662 246.928 122.600 122.600 612.395  24.912  685.652  24.912  -2.26  3.53   0.69  1.50   -14.39737      6.932379 
1 1 1 0   13 11 o 261.092 3.5472 254.605 345.400 345.400 728.699  26.153  639.121  26.153  1.41   -0.37  -0.13 0.07   17.15451       7.094356 
1 1 1 0   13 12 o 173.813 3.8018 169.132 187.500 187.500 283.433  18.660  323.092  18.660  -1.51  -0.20  -0.38 -0.10  -11.40845      7.603594 
1 1 1 0   13 13 f 325.737 5.6665 317.233 271.600 271.600 1018.43  52.162  1119.22  52.162  0.05   -2.02  0.67  0.04   -15.47156      11.33294 
1 1 1 0   13 14 o 134.041 3.5024 125.632 113.200 113.200 200.250  13.220  161.117  13.220  -0.87  2.03   0.31  0.33   14.59772       7.004845 
1 1 1 0   13 15 o 283.957 4.6388 276.928 83.900  83.900  872.110  37.177  750.414  37.177  0.31   2.85   0.51  -0.11  21.42862       9.277573 
1 1 1 0   13 16 o 240.704 2.4840 234.824 169.700 169.700 610.868  16.894  550.306  16.894  -3.28  0.59   -0.95 0.36   12.58018       4.968073 
1 1 1 0   13 17 o 38.322  2.5695 23.784  138.500 138.500 11.263   2.7203  18.612   2.7203  -0.21  0.19   -0.00 0.01   -9.589264      5.139009 
1 1 1 0   13 18 o 119.702 1.7984 115.420 12.300  12.300  128.044  6.0610  159.637  6.0610  2.96   0.65   -0.55 -0.25  -13.19669      3.596716 
1 1 1 0   13 19 o 67.127  2.2299 59.149  48.000  48.000  38.752   4.1997  51.972   4.1997  1.27   1.41   0.05  -0.49  -9.846752      4.459832 
1 1 1 0   13 20 o 106.205 1.8767 101.339 161.700 161.700 106.950  5.6314  119.024  5.6314  -0.64  0.21   -0.13 0.10   -5.684372      3.753409 
1 1 1 0   13 21 o 153.561 2.1812 149.473 56.300  56.300  217.049  9.4494  256.040  9.4494  1.39   2.08   0.19  -0.47  -12.69551      4.362358 
1 1 1 0   13 22 o 60.281  3.2436 54.011  168.200 168.200 29.255   5.4405  44.431   5.4405  -2.95  0.62   -0.99 0.44   -12.58789      6.487243 
1 1 1 0   13 23 o 114.132 2.3213 110.304 314.600 314.600 132.864  7.4927  128.091  7.4927  0.26   -0.27  0.01  0.44   2.090736       4.642688 
1 1 1 0   13 24 o 36.956  7.5572 20.867  0.0000  0.0000  14.269   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   13 25 o 46.552  7.3301 41.372  0.0000  0.0000  21.858   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   13 26 o 144.064 3.0937 140.597 322.000 322.000 186.410  12.551  231.128  12.551  2.02   -1.58  -0.13 0.53   -15.51996      6.187460 
1 1 1 0   13 27 o 64.817  5.0040 58.355  291.000 291.000 37.082   9.1153  48.058   9.1153  0.21   -0.54  0.12  0.11   -8.467297      10.00798 
1 1 1 0   13 28 o 47.100  5.9781 19.633  0.0000  0.0000  22.335   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   13 29 o 236.316 3.2487 230.412 163.400 163.400 563.860  21.714  558.133  21.714  -0.13  0.04   -0.21 0.13   1.211716       6.497485 
1 1 1 0   13 30 o 64.271  5.0493 56.726  0.0000  0.0000  41.568   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   13 31 o 41.625  8.2032 31.495  0.0000  0.0000  18.231   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   13 32 f 25.322  10.381 15.524  0.0000  0.0000  2.5771   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   13 33 o 67.421  5.7336 60.833  0.0000  0.0000  46.006   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   13 34 o 54.055  9.8563 49.853  0.0000  0.0000  31.259   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   13 35 f 67.839  7.8791 64.350  0.0000  0.0000  47.342   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   13 36 o 105.137 6.2641 102.476 0.0000  0.0000  112.677  13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   13 37 o 59.004  10.839 49.939  0.0000  0.0000  38.227   12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   13 38 o 97.246  7.8030 94.784  0.0000  0.0000  98.359   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   13 39 o 42.216  13.543 38.778  0.0000  0.0000  20.187   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   13 40 o 73.022  11.764 69.495  0.0000  0.0000  59.178   17.181  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   13 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   14 0  o 275.355 3.7145 249.409 111.000 111.000 814.841  28.873  705.362  28.873  -2.51  6.53   1.96  1.77   19.87961       7.429049 
1 1 1 0   14 1  o 155.362 2.0389 143.445 359.900 359.900 217.526  8.9244  266.825  8.9244  2.85   -0.00  -0.38 0.00   -15.86588      4.077738 
1 1 1 0   14 2  o 249.715 2.9291 242.897 101.700 101.700 659.547  20.665  590.442  20.665  -0.69  3.32   0.89  0.38   13.83672       5.858233 
1 1 1 0   14 3  o 462.419 4.8391 450.700 54.800  54.800  2190.34  63.282  2104.73  63.282  0.27   0.38   0.03  -0.07  9.257538       9.678215 
1 1 1 0   14 4  o 167.266 2.1730 161.587 114.100 114.100 260.430  10.261  300.328  10.261  -1.43  3.20   0.71  0.79   -11.92628      4.345912 
1 1 1 0   14 5  o 101.197 1.8983 93.224  161.500 161.500 88.528   5.3928  117.449  5.3928  -2.43  0.81   -0.28 0.21   -14.28937      3.796503 
1 1 1 0   14 6  o 135.041 2.3366 132.103 98.900  98.900  180.492  8.9244  184.645  8.9244  -0.14  0.87   4.01  1.29   -1.537308      4.673248 
1 1 1 0   14 7  o 132.620 2.3739 124.180 105.100 105.100 160.353  8.8767  192.567  8.8767  -0.76  2.81   0.65  0.38   -12.14510      4.747787 
1 1 1 0   14 8  o 216.792 4.2351 211.195 107.300 107.300 459.297  25.962  484.543  25.962  -0.19  0.62   0.26  0.18   -5.822632      8.470247 
1 1 1 0   14 9  f 238.554 3.3856 232.505 339.400 339.400 605.666  22.812  536.419  22.812  0.43   -0.16  -0.01 0.01   14.51401       6.771204 
1 1 1 0   14 10 o 81.237  2.7639 71.470  258.100 258.100 53.308   6.2519  80.272   6.2519  -1.04  -4.94  1.28  -0.57  -16.59601      5.527778 
1 1 1 0   14 11 o 292.183 4.0020 284.676 94.700  94.700  863.424  33.073  850.109  33.073  -0.03  0.41   0.76  0.13   2.278534       8.004065 
1 1 1 0   14 12 o 233.812 3.4272 227.676 286.400 286.400 509.789  22.621  587.913  22.621  1.02   -3.46  0.79  0.51   -16.70667      6.854354 
1 1 1 0   14 13 o 264.705 3.7025 258.237 309.500 309.500 659.976  27.680  747.407  27.680  1.86   -2.25  0.13  0.68   -16.51471      7.404950 
1 1 1 0   14 14 o 176.509 4.9845 169.351 206.200 206.200 328.294  24.864  299.134  24.864  -0.78  -0.38  -0.22 -0.29  8.260056       9.968989 
1 1 1 0   14 15 o 61.918  7.4008 54.481  49.900  49.900  22.192   11.979  61.230   11.979  0.84   0.99   0.02  -0.10  -32.04540      14.80154 
1 1 1 0   14 16 o 160.560 3.6287 155.870 260.000 260.000 285.199  16.417  233.514  16.417  -0.31  -1.77  0.25  -0.09  16.09529       7.257397 
1 1 1 0   14 17 o 117.557 3.5496 111.341 298.600 298.600 146.704  11.788  130.907  11.788  0.69   -1.26  0.52  0.81   6.718742       7.099113 
1 1 1 0   14 18 o 161.439 1.9767 157.933 26.800  26.800  272.314  9.0199  249.788  9.0199  1.83   0.92   -0.63 -0.85  6.976547       3.953484 
1 1 1 0   14 19 o 41.430  3.4149 36.126  321.400 321.400 23.814   3.8179  11.692   3.8179  2.05   -1.64  -0.14 0.63   14.62924       6.829848 
1 1 1 0   14 20 o 92.676  2.2237 87.669  225.800 225.800 72.970   5.7746  100.125  5.7746  -2.33  -2.40  0.02  -0.69  -14.65044      4.447468 
1 1 1 0   14 21 o 145.169 2.1080 141.006 341.100 341.100 195.812  8.6381  226.785  8.6381  0.52   -0.18  -0.03 0.02   -10.66791      4.216066 
1 1 1 0   14 22 o 32.138  4.6018 17.455  43.400  43.400  8.4472   4.1043  12.933   4.1043  0.33   0.31   -0.01 -0.11  -7.469889      9.203561 
1 1 1 0   14 23 o 34.138  5.2741 26.452  316.100 316.100 6.2996   5.2019  18.231   5.2019  1.17   -1.12  -0.01 0.33   -16.86473      10.54821 
1 1 1 0   14 24 o 134.533 2.5474 130.169 49.000  49.000  160.162  9.6403  203.925  9.6403  1.94   2.23   0.08  -0.55  -16.26473      5.094783 
1 1 1 0   14 25 f 160.846 2.5333 155.176 289.700 289.700 240.529  11.502  278.804  11.502  0.76   -2.11  0.46  0.38   -11.89795      5.066657 
1 1 1 0   14 26 o 96.194  3.5315 89.718  210.900 210.900 121.887  9.3062  67.959   9.3062  -0.70  -0.42  -0.01 -0.02  28.03104       7.063024 
1 1 1 0   14 27 o 37.437  9.4823 19.923  0.0000  0.0000  14.842   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   14 28 o 117.551 3.8900 112.048 48.500  48.500  140.404  12.933  138.066  12.933  0.02   0.03   0.00  -0.03  0.9946671      7.779940 
1 1 1 0   14 29 o 38.436  11.413 28.149  0.0000  0.0000  15.558   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   14 30 o 36.061  12.048 23.612  0.0000  0.0000  13.029   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   14 31 o 126.226 2.9545 123.085 137.600 137.600 157.824  10.547  162.882  10.547  -0.12  0.11   -0.01 0.13   -2.003838      5.908907 
1 1 1 0   14 32 o 32.383  10.675 24.058  0.0000  0.0000  10.642   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   14 33 o 125.591 4.5790 122.410 0.0000  0.0000  159.208  11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   14 34 o 62.370  7.6900 59.804  0.0000  0.0000  40.041   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   14 35 o 76.632  6.1031 72.623  0.0000  0.0000  59.989   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   14 36 o 77.933  6.9504 74.128  0.0000  0.0000  62.566   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   14 37 o 30.124  11.944 26.600  0.0000  0.0000  6.6814   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   14 38 o 105.861 7.2131 102.765 0.0000  0.0000  116.399  15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   14 39 o 73.388  9.6245 70.189  0.0000  0.0000  57.794   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   14 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   15 1  o 202.087 2.4571 196.856 284.600 284.600 429.851  14.031  388.569  14.031  0.42   -1.62  0.34  0.19   10.21371       4.914128 
1 1 1 0   15 2  o 115.098 2.1767 111.432 328.300 328.300 167.989  6.9200  101.414  6.9200  15.47  -9.54  -2.32 4.61   28.92116       4.353469 
1 1 1 0   15 3  o 44.424  2.3250 39.221  272.200 272.200 21.714   2.9112  17.897   2.9112  0.04   -1.05  0.81  0.06   4.297127       4.650045 
1 1 1 0   15 4  o 44.959  2.5815 34.632  147.700 147.700 13.172   3.1021  28.825   3.1021  -5.11  3.23   -0.77 1.63   -17.40865      5.162997 
1 1 1 0   15 5  o 41.522  2.7248 31.385  180.600 180.600 23.862   3.0543  11.740   3.0543  -1.22  -0.01  -0.11 -0.00  14.59691       5.449533 
1 1 1 0   15 6  o 119.068 2.4682 114.966 329.500 329.500 134.773  8.3040  149.376  8.3040  0.84   -0.50  -0.18 0.32   -6.132431      4.936368 
1 1 1 0   15 7  o 164.406 3.3666 152.395 289.400 289.400 266.682  15.653  275.463  15.653  0.11   -0.30  0.21  0.17   -2.670593      6.733187 
1 1 1 0   15 8  o 88.723  2.5440 83.329  144.400 144.400 88.910   6.3473  69.391   6.3473  -2.37  1.70   -0.33 0.98   11.00000       5.087925 
1 1 1 0   15 9  o 72.116  2.7145 65.572  98.000  98.000  53.212   5.5360  51.017   5.5360  -0.02  0.15   0.14  0.04   1.522064       5.429018 
1 1 1 0   15 10 o 159.907 4.2418 155.914 310.200 310.200 255.801  19.185  258.092  19.185  0.03   -0.03  0.01  0.08   -0.7162781     8.483675 
1 1 1 0   15 11 o 130.209 2.7362 123.456 345.300 345.300 162.453  10.070  177.486  10.070  0.48   -0.13  -0.10 0.06   -5.772682      5.472496 
1 1 1 0   15 12 o 98.737  2.8540 91.197  271.400 271.400 98.980   7.9699  96.450   7.9699  0.00   -0.02  0.01  0.00   1.280853       5.708014 
1 1 1 0   15 13 o 143.787 2.8516 140.126 85.500  85.500  205.261  11.597  209.222  11.597  0.01   0.06   0.03  -0.01  -1.377426      5.703290 
1 1 1 0   15 14 o 85.046  3.1787 71.965  100.300 100.300 68.245   7.6359  76.979   7.6359  -0.07  0.41   0.11  0.04   -5.134560      6.357414 
1 1 1 0   15 15 o 86.164  3.1178 78.352  157.800 157.800 60.800   7.4927  89.483   7.4927  -3.66  1.49   -0.73 0.71   -16.64394      6.235666 
1 1 1 0   15 16 o 79.902  3.1058 71.153  112.700 112.700 55.408   6.9677  73.256   6.9677  -0.29  0.70   0.06  0.06   -11.16919      6.211594 
1 1 1 0   15 17 o 205.977 3.5225 201.140 348.900 348.900 428.753  20.521  422.883  20.521  0.25   -0.05  -0.59 0.24   1.424942       7.044985 
1 1 1 0   15 18 o 21.391  4.7013 12.628  0.0000  0.0000  4.7724   1.9567  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   15 19 o 86.902  3.9762 83.265  161.100 161.100 91.010   9.6403  62.137   9.6403  -1.75  0.60   -0.24 0.18   16.61238       7.952497 
1 1 1 0   15 20 o 115.839 1.9667 112.000 137.000 137.000 137.207  6.4428  131.528  6.4428  -0.23  0.21   -0.01 0.19   2.451324       3.933468 
1 1 1 0   15 21 o 109.862 2.1506 106.039 355.000 355.000 86.190   6.4428  161.403  6.4428  12.38  -1.09  -1.94 0.34   -34.23088      4.301191 
1 1 1 0   15 22 o 165.113 2.2613 160.978 143.200 143.200 257.376  10.547  289.351  10.547  -0.54  0.40   -0.02 0.07   -9.682800      4.522657 
1 1 1 0   15 23 f 55.267  3.5120 45.406  23.400  23.400  24.387   5.3928  37.702   5.3928  0.59   0.26   -0.04 -0.05  -12.04604      7.024021 
1 1 1 0   15 24 o 64.194  4.1944 59.051  164.000 164.000 26.487   7.1586  59.846   7.1586  -1.96  0.56   -0.15 0.09   -25.98297      8.388726 
1 1 1 0   15 25 o 134.159 2.8905 130.524 187.400 187.400 163.503  10.929  198.723  10.929  -2.17  -0.28  -0.50 -0.13  -13.12638      5.780946 
1 1 1 0   15 26 o 54.775  5.0969 47.999  0.0000  0.0000  30.209   5.5837  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   15 27 o 103.485 3.1181 100.363 207.400 207.400 94.064   9.0676  122.221  9.0676  -1.42  -0.74  -0.16 -0.23  -13.60450      6.236137 
1 1 1 0   15 28 o 110.992 3.3295 107.738 318.900 318.900 122.269  10.452  125.944  10.452  0.11   -0.09  -0.02 0.15   -1.655411      6.659028 
1 1 1 0   15 29 o 162.039 3.5395 157.944 46.800  46.800  243.250  16.178  287.681  16.178  0.31   0.33   0.00  -0.02  -13.70998      7.078938 
1 1 1 0   15 30 o 119.570 3.3856 116.167 248.800 248.800 159.160  11.406  130.239  11.406  -0.28  -0.72  0.07  -0.06  12.09371       6.771212 
1 1 1 0   15 31 o 42.898  10.249 30.937  0.0000  0.0000  19.996   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   15 32 o 47.819  10.655 42.940  0.0000  0.0000  25.007   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   15 33 o 40.553  12.294 25.677  0.0000  0.0000  18.183   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   15 34 o 47.943  14.071 43.348  0.0000  0.0000  26.535   14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   15 35 o 52.269  16.243 47.449  0.0000  0.0000  33.168   18.756  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   15 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   15 37 o 54.357  10.209 43.484  0.0000  0.0000  32.786   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   15 38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   16 0  o 357.975 8.8850 348.990 356.400 356.400 1303.54  89.960  1287.26  89.960  0.08   -0.00  -0.10 0.01   2.273010       17.77003 
1 1 1 0   16 1  o 174.736 2.2797 169.627 280.300 280.300 315.456  11.263  296.223  11.263  0.37   -2.03  1.78  0.67   5.503387       4.559464 
1 1 1 0   16 2  o 73.673  2.0393 67.662  19.800  19.800  56.314   4.2474  52.401   4.2474  0.37   0.13   -0.21 -0.17  2.655891       4.078628 
1 1 1 0   16 3  o 122.383 2.1509 116.515 277.200 277.200 148.517  7.4450  151.428  7.4450  0.02   -0.16  0.23  0.06   -1.189362      4.301723 
1 1 1 0   16 4  o 221.241 2.7695 215.663 156.900 156.900 506.686  17.324  474.664  17.324  -0.62  0.27   -0.10 0.10   7.237076       5.539073 
1 1 1 0   16 5  o 87.065  2.4269 83.249  292.700 292.700 70.727   5.9655  81.322   5.9655  0.76   -1.83  1.06  1.07   -6.084396      4.853835 
1 1 1 0   16 6  o 142.573 2.6866 138.172 199.500 199.500 205.882  10.833  201.539  10.833  -0.33  -0.12  -0.66 -0.53  1.523041       5.373151 
1 1 1 0   16 7  f 252.766 4.9312 246.357 158.000 158.000 694.958  35.173  594.069  35.173  -0.79  0.32   -0.04 0.04   19.95691       9.862490 
1 1 1 0   16 8  o 108.066 2.6099 102.431 29.700  29.700  111.293  7.9699  122.890  7.9699  0.52   0.29   -0.09 -0.16  -5.365669      5.219771 
1 1 1 0   16 9  o 147.923 2.8564 144.016 315.700 315.700 234.134  11.931  205.023  11.931  0.95   -0.93  -0.01 0.30   9.840164       5.712795 
1 1 1 0   16 10 o 77.013  2.9155 71.093  214.300 214.300 51.065   6.2996  68.484   6.2996  -1.33  -0.91  -0.12 -0.32  -11.30936      5.831087 
1 1 1 0   16 11 o 202.781 3.3621 197.486 3.3000  3.3000  420.783  19.281  404.414  19.281  0.56   0.03   -0.38 -0.04  4.036209       6.724202 
1 1 1 0   16 12 o 237.393 3.5682 231.303 10.0000 10.0000 571.066  23.957  560.281  23.957  0.22   0.04   -0.19 -0.07  2.271667       7.136306 
1 1 1 0   16 13 o 228.400 3.5634 222.622 70.800  70.800  547.204  23.003  500.530  23.003  0.13   0.38   0.03  -0.02  10.21764       7.126897 
1 1 1 0   16 14 o 119.264 2.9440 113.332 258.000 258.000 147.611  9.9266  137.684  9.9266  -0.12  -0.57  0.30  -0.13  4.161598       5.888077 
1 1 1 0   16 15 o 223.023 3.7718 217.439 194.700 194.700 526.778  23.767  473.184  23.767  -1.11  -0.29  -0.18 -0.10  12.01543       7.543551 
1 1 1 0   16 16 o 76.903  3.2929 69.850  37.100  37.100  57.126   7.1586  61.612   7.1586  0.18   0.14   -0.03 -0.11  -2.916687      6.585718 
1 1 1 0   16 17 o 101.655 3.3794 97.967  35.700  35.700  85.474   9.5925  123.701  9.5925  1.49   1.07   -0.07 -0.20  -18.80228      6.758789 
1 1 1 0   16 18 o 102.112 3.6079 97.731  265.500 265.500 87.812   10.308  123.176  10.308  -0.14  -1.86  0.27  -0.04  -17.31599      7.215843 
1 1 1 0   16 19 o 121.634 3.5790 116.827 72.200  72.200  147.515  12.313  149.758  12.313  0.01   0.04   0.04  -0.03  -0.9220352     7.158076 
1 1 1 0   16 20 o 115.567 2.1950 112.325 242.200 242.200 123.605  7.1586  144.413  7.1586  -0.61  -1.16  0.18  -0.26  -9.002411      4.390027 
1 1 1 0   16 21 o 89.801  2.2786 83.441  182.300 182.300 74.688   5.7746  87.192   5.7746  -0.29  -0.01  -0.03 -0.00  -6.961914      4.557291 
1 1 1 0   16 22 o 70.376  2.8326 66.646  129.200 129.200 46.913   5.6314  52.592   5.6314  -0.15  0.18   0.01  0.06   -4.034897      5.665232 
1 1 1 0   16 23 o 192.079 2.4600 187.422 239.100 239.100 362.321  13.363  377.975  13.363  -0.34  -0.56  0.20  -0.38  -4.074753      4.920094 
1 1 1 0   16 24 o 73.874  2.4896 66.812  79.400  79.400  54.405   5.2019  55.121   5.2019  0.01   0.03   0.06  -0.02  -0.4845200     4.979268 
1 1 1 0   16 25 o 61.717  3.2987 57.652  248.000 248.000 27.012   5.5360  51.637   5.5360  -1.00  -2.49  0.28  -0.27  -19.95045      6.597388 
1 1 1 0   16 26 o 37.087  5.2116 31.762  0.0000  0.0000  13.888   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   16 27 o 133.297 3.1040 129.907 70.400  70.400  159.160  11.645  200.059  11.645  0.27   0.77   0.04  -0.04  -15.34152      6.207983 
1 1 1 0   16 28 f 77.039  8.7966 73.059  0.0000  0.0000  61.325   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   16 29 o 43.830  6.2609 35.763  0.0000  0.0000  19.567   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   16 30 o 59.351  7.3977 56.781  0.0000  0.0000  36.175   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   16 31 o 35.039  10.038 22.418  0.0000  0.0000  13.363   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   16 32 o 40.334  9.6417 20.398  0.0000  0.0000  17.849   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   16 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   16 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   16 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   16 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   17 1  o 186.317 2.6447 181.638 161.800 161.800 354.542  13.935  341.227  13.935  -0.27  0.09   -0.08 0.06   3.573227       5.289488 
1 1 1 0   17 2  o 97.515  2.1336 93.127  155.000 155.000 87.621   5.8701  103.132  5.8701  -1.44  0.67   -0.33 0.40   -7.952782      4.267169 
1 1 1 0   17 3  o 286.775 3.4566 279.575 335.600 335.600 786.827  28.014  864.665  28.014  1.88   -0.85  -0.31 0.35   -13.57126      6.913282 
1 1 1 0   17 4  o 311.751 3.4053 303.864 110.200 110.200 948.707  30.018  1002.06  30.018  -0.14  0.39   0.04  0.03   -8.557404      6.810633 
1 1 1 0   17 5  o 100.355 2.9173 95.894  131.700 131.700 125.801  8.1131  78.840   8.1131  -2.04  2.29   0.03  0.29   23.39729       5.834553 
1 1 1 0   17 6  o 120.109 2.8377 115.725 190.300 190.300 145.081  9.6403  144.127  9.6403  -0.03  -0.01  -0.11 -0.04  0.3973312      5.675429 
1 1 1 0   17 7  o 266.130 3.8376 259.283 16.400  16.400  736.860  28.873  686.272  28.873  1.03   0.30   -0.25 -0.16  9.504272       7.675228 
1 1 1 0   17 8  o 186.732 3.3263 182.000 15.900  15.900  359.983  17.562  339.891  17.562  0.15   0.04   -0.01 -0.01  5.379868       6.652548 
1 1 1 0   17 9  o 182.020 3.0591 177.665 351.500 351.500 333.591  15.749  331.014  15.749  0.12   -0.02  -0.49 0.15   0.7079315      6.118159 
1 1 1 0   17 10 o 76.346  3.3945 70.769  20.200  20.200  64.571   7.3018  52.735   7.3018  0.51   0.19   -0.08 -0.06  7.751328       6.789066 
1 1 1 0   17 11 o 44.152  5.1206 36.960  31.200  31.200  11.311   5.8701  30.877   5.8701  1.06   0.64   -0.05 -0.09  -22.58656      10.24129 
1 1 1 0   17 12 o 242.447 3.8279 236.310 162.200 162.200 597.171  26.248  584.000  26.248  -0.12  0.04   -0.04 0.03   2.716461       7.655785 
1 1 1 0   17 13 o 186.559 3.4400 181.585 203.400 203.400 366.807  18.135  332.589  18.135  -1.36  -0.59  -0.40 -0.42  9.170837       6.879902 
1 1 1 0   17 14 o 80.271  3.3340 72.331  188.300 188.300 81.608   7.3972  49.728   7.3972  -1.65  -0.24  -0.15 -0.04  19.85764       6.667928 
1 1 1 0   17 15 o 239.052 4.0401 233.048 315.200 315.200 599.558  27.298  550.688  27.298  0.51   -0.51  -0.00 0.13   10.22148       8.080223 
1 1 1 0   17 16 o 32.859  9.0743 24.331  0.0000  0.0000  11.311   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   17 17 o 226.475 4.1273 220.751 185.700 185.700 456.863  26.296  579.943  26.296  -3.96  -0.39  -0.57 -0.12  -27.17307      8.254674 
1 1 1 0   17 18 o 164.852 3.5521 160.733 230.000 230.000 268.162  16.560  278.518  16.560  -0.16  -0.19  0.03  -0.14  -3.141022      7.104220 
1 1 1 0   17 19 o 248.458 5.8489 242.165 0.0000  0.0000  622.561  29.064  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   17 20 o 81.733  5.6930 76.117  0.0000  0.0000  67.386   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   17 21 o 145.221 4.0031 141.529 155.000 155.000 226.642  16.417  199.439  16.417  -1.28  0.60   -0.39 0.46   9.366013       8.006279 
1 1 1 0   17 22 o 31.162  10.187 25.596  0.0000  0.0000  9.7357   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   17 23 o 50.804  7.9377 35.407  0.0000  0.0000  26.391   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   17 24 f 174.177 3.2647 169.674 96.200  96.200  303.811  16.083  308.011  16.083  -0.02  0.14   0.27  0.06   -1.205582      6.529331 
1 1 1 0   17 25 f 36.679  5.0744 25.114  0.0000  0.0000  13.601   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   17 26 o 82.952  3.5382 79.417  0.0000  0.0000  69.200   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   17 27 o 108.155 3.2289 105.371 322.900 322.900 131.623  9.8312  105.470  9.8312  1.05   -0.80  -0.06 0.21   12.09040       6.457706 
1 1 1 0   17 28 o 80.333  8.1389 77.771  0.0000  0.0000  66.814   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   17 29 o 66.974  11.116 63.018  0.0000  0.0000  48.249   14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   17 30 o 48.588  15.906 40.599  0.0000  0.0000  27.775   17.801  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   17 31 o 58.226  15.499 55.027  0.0000  0.0000  40.804   18.374  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   17 32 o 35.180  14.441 29.098  0.0000  0.0000  8.6858   16.274  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   17 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   17 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   18 0  o 219.443 6.4148 213.910 4.8000  4.8000  549.495  39.563  424.267  39.563  0.80   0.07   -0.04 -0.01  28.53308       12.82951 
1 1 1 0   18 1  o 142.088 3.4082 138.252 70.500  70.500  201.587  13.697  203.782  13.697  0.03   0.09   0.27  -0.22  -0.7725067     6.816341 
1 1 1 0   18 2  o 57.269  2.5408 52.636  30.700  30.700  35.745   4.1043  30.114   4.1043  0.35   0.21   -0.06 -0.10  4.916676       5.081633 
1 1 1 0   18 3  o 251.765 3.1920 245.285 90.100  90.100  661.551  22.717  611.154  22.717  -0.00  1.08   0.24  0.00   10.00865       6.383982 
1 1 1 0   18 4  o 196.546 3.2454 191.566 66.300  66.300  394.583  18.040  380.981  18.040  0.03   0.07   0.01  -0.01  3.460098       6.490838 
1 1 1 0   18 5  o 64.613  3.8461 53.745  260.400 260.400 35.841   6.9677  48.583   6.9677  -0.20  -1.19  0.36  -0.12  -9.860435      7.692173 
1 1 1 0   18 6  o 115.393 2.9617 111.021 224.100 224.100 145.129  9.6403  122.508  9.6403  -0.66  -0.64  -0.01 -0.17  9.801819       5.923388 
1 1 1 0   18 7  o 176.663 3.2586 172.227 283.100 283.100 325.001  16.274  301.807  16.274  0.08   -0.35  0.06  0.03   6.564453       6.517143 
1 1 1 0   18 8  o 143.815 3.0040 140.154 25.400  25.400  203.257  12.217  211.799  12.217  0.29   0.14   -0.14 -0.17  -2.970001      6.007971 
1 1 1 0   18 9  f 49.452  4.6062 41.219  271.800 271.800 24.721   6.4428  24.578   6.4428  0.00   -0.01  0.26  0.02   0.1447601      9.212470 
1 1 1 0   18 10 o 94.015  3.3784 89.114  129.200 129.200 94.064   8.9721  83.660   8.9721  -0.22  0.28   0.02  0.09   5.533073       6.756885 
1 1 1 0   18 11 o 114.085 3.5105 110.503 312.800 312.800 152.908  11.215  110.434  11.215  0.41   -0.44  0.00  0.02   18.61526       7.021065 
1 1 1 0   18 12 o 54.377  4.6011 46.345  208.500 208.500 27.775   7.0632  31.975   7.0632  -0.10  -0.05  -0.01 -0.02  -3.861671      9.202194 
1 1 1 0   18 13 o 86.748  3.5292 83.450  236.900 236.900 65.096   8.5903  87.049   8.5903  -0.55  -0.84  0.06  -0.13  -12.65340      7.058386 
1 1 1 0   18 14 o 69.761  5.4044 64.442  0.0000  0.0000  49.013   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   18 15 o 56.710  5.3859 45.605  0.0000  0.0000  32.405   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   18 16 o 125.310 3.5710 121.291 195.900 195.900 151.094  12.647  165.316  12.647  -0.23  -0.07  -0.04 -0.02  -5.674614      7.141930 
1 1 1 0   18 17 o 34.075  9.8239 28.253  0.0000  0.0000  12.217   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   18 18 o 46.730  9.0021 31.135  0.0000  0.0000  23.098   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   18 19 o 79.924  5.5532 75.054  0.0000  0.0000  64.571   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   18 20 o 34.498  11.262 18.518  0.0000  0.0000  12.170   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   18 21 o 116.207 4.7639 113.266 0.0000  0.0000  136.300  11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   18 22 o 77.618  6.1486 72.605  0.0000  0.0000  61.230   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   18 23 o 60.708  6.4069 56.887  0.0000  0.0000  37.559   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   18 24 o 65.166  7.8361 61.819  0.0000  0.0000  43.763   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   18 25 o 64.243  8.2458 61.555  0.0000  0.0000  42.761   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   18 26 o 99.048  6.5288 96.539  0.0000  0.0000  100.650  12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   18 27 o 116.811 4.9231 113.852 0.0000  0.0000  138.543  11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   18 28 o 52.231  10.280 48.103  0.0000  0.0000  30.066   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   18 29 o 18.943  9.1330 4.3217  0.0000  0.0000  -14.2695 10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   18 30 f 128.912 5.8308 125.648 0.0000  0.0000  170.661  15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   18 31 o 35.213  14.331 11.087  0.0000  0.0000  9.4971   15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   18 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   19 1  o 37.219  3.4484 29.436  306.500 306.500 13.267   3.6270  14.604   3.6270  0.05   -0.07  0.01  0.05   -1.795139      6.896811 
1 1 1 0   19 2  f 47.031  3.0146 38.950  347.400 347.400 22.860   4.0088  21.571   4.0088  0.10   -0.02  -0.09 0.04   1.369900       6.029170 
1 1 1 0   19 3  o 114.990 2.5982 111.262 145.300 145.300 136.825  8.4472  128.521  8.4472  -0.40  0.28   -0.11 0.30   3.610741       5.196316 
1 1 1 0   19 4  o 79.152  2.7022 75.100  226.600 226.600 71.061   6.0132  55.169   6.0132  -0.71  -0.75  0.01  -0.19  10.03899       5.404471 
1 1 1 0   19 5  o 164.713 3.3129 160.572 177.100 177.100 288.540  15.415  257.376  15.415  -0.62  0.03   -0.09 0.01   9.460052       6.625754 
1 1 1 0   19 6  o 46.032  5.0192 41.019  212.200 212.200 33.645   5.9178  12.408   5.9178  -1.91  -1.20  -0.14 -0.30  23.56975       10.03833 
1 1 1 0   19 7  o 142.097 3.4673 138.553 155.400 155.400 202.589  13.935  203.734  13.935  -0.03  0.02   -0.12 0.14   -0.4030151     6.934585 
1 1 1 0   19 8  o 70.683  3.3663 65.916  126.500 126.500 40.947   6.6336  60.514   6.6336  -0.20  0.26   0.00  0.01   -13.84130      6.732528 
1 1 1 0   19 9  o 121.437 3.4761 118.109 358.600 358.600 171.807  11.836  126.755  11.836  2.60   -0.06  -0.44 0.02   18.54933       6.952266 
1 1 1 0   19 10 o 113.178 3.4655 109.208 208.700 208.700 112.915  11.024  146.036  11.024  -2.07  -1.13  -0.31 -0.49  -14.63200      6.930988 
1 1 1 0   19 11 o 123.999 3.2434 117.902 106.700 106.700 164.505  11.358  145.177  11.358  -0.10  0.34   0.04  0.02   7.793732       6.486737 
1 1 1 0   19 12 o 196.211 3.7411 191.333 236.000 236.000 382.031  20.760  394.583  20.760  -0.19  -0.28  0.10  -0.25  -3.198441      7.482237 
1 1 1 0   19 13 o 160.125 3.6846 155.929 174.800 174.800 309.443  16.465  212.420  16.465  -3.86  0.35   -0.38 0.07   30.29602       7.369209 
1 1 1 0   19 14 o 56.273  6.3606 33.032  0.0000  0.0000  32.118   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   19 15 o 48.540  7.5214 41.011  0.0000  0.0000  24.053   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   19 16 f 116.878 3.6894 113.837 207.900 207.900 156.058  12.122  121.171  12.122  -1.28  -0.68  -0.13 -0.19  14.92422       7.378704 
1 1 1 0   19 17 o 30.750  10.515 22.561  0.0000  0.0000  9.2585   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   19 18 o 162.940 4.9353 158.813 0.0000  0.0000  268.305  16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   19 19 o 138.951 4.8085 135.432 0.0000  0.0000  195.144  13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   19 20 o 71.391  6.9857 68.238  0.0000  0.0000  52.210   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   19 21 o 113.005 5.1945 110.143 0.0000  0.0000  129.428  11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   19 22 o 117.709 5.1491 114.729 0.0000  0.0000  140.691  12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   19 23 o 128.562 4.5288 125.307 0.0000  0.0000  167.368  11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   19 24 o 63.725  8.2754 60.399  0.0000  0.0000  42.427   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   19 25 o 107.246 5.9407 104.530 0.0000  0.0000  117.783  12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   19 26 o 99.116  7.3910 96.606  0.0000  0.0000  101.986  14.651  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   19 27 o 75.307  8.3019 72.571  0.0000  0.0000  59.798   12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   19 28 o 29.731  12.304 22.072  0.0000  0.0000  4.9633   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   19 29 o 66.182  10.276 56.550  0.0000  0.0000  47.676   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   20 0  o 83.418  3.7698 77.646  46.700  46.700  64.905   8.8767  75.118   8.8767  0.17   0.18   0.00  -0.04  -6.121529      7.539656 
1 1 1 0   20 1  o 71.167  2.7495 68.090  42.100  42.100  43.620   5.4883  58.748   5.4883  1.23   1.11   -0.04 -0.43  -10.62888      5.498920 
1 1 1 0   20 2  o 67.766  3.1216 63.733  50.400  50.400  42.236   5.9655  50.397   5.9655  0.13   0.15   0.00  -0.02  -6.021278      6.243155 
1 1 1 0   20 3  o 32.105  3.7163 25.725  0.0000  0.0000  10.356   2.3862  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   20 4  o 70.266  3.5919 57.148  125.500 125.500 41.854   7.0632  58.462   7.0632  -0.22  0.30   0.01  0.02   -11.81796      7.183772 
1 1 1 0   20 5  o 72.497  5.2334 67.750  0.0000  0.0000  53.069   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   20 6  o 88.077  3.2382 84.813  347.100 347.100 79.890   8.0654  76.454   8.0654  0.12   -0.03  -0.08 0.04   1.950638       6.476301 
1 1 1 0   20 7  o 122.184 3.4110 118.992 174.800 174.800 149.758  11.788  151.381  11.788  -0.07  0.01   -0.28 0.05   -0.6640167     6.822003 
1 1 1 0   20 8  o 178.336 3.5397 173.782 249.900 249.900 311.829  17.849  330.441  17.849  -0.15  -0.42  0.13  -0.11  -5.218353      7.079361 
1 1 1 0   20 9  o 97.425  3.2426 94.984  118.700 118.700 90.389   8.9244  101.175  8.9244  -0.15  0.27   0.04  0.06   -5.535339      6.485123 
1 1 1 0   20 10 o 68.338  3.6241 64.018  114.000 114.000 52.926   6.9677  41.806   6.9677  -0.45  1.00   0.29  0.32   8.135857       7.248113 
1 1 1 0   20 11 o 25.781  9.2694 16.656  0.0000  0.0000  5.9178   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   20 12 o 69.339  5.3686 65.078  0.0000  0.0000  48.679   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   20 13 o 138.672 4.3879 135.160 0.0000  0.0000  193.951  12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   20 14 o 87.211  4.6241 83.314  0.0000  0.0000  76.836   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   20 15 o 47.895  7.7223 42.472  0.0000  0.0000  23.623   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   20 16 o 58.356  7.2377 49.451  0.0000  0.0000  34.934   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   20 17 o 29.729  9.8142 22.387  0.0000  0.0000  9.0199   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   20 18 o 90.712  4.7875 88.415  0.0000  0.0000  83.422   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   20 19 o 64.296  6.2350 62.080  0.0000  0.0000  42.331   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   20 20 o 39.847  9.8617 37.560  0.0000  0.0000  17.515   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   20 21 o 147.317 5.0213 143.587 0.0000  0.0000  220.772  14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   20 22 o 56.400  7.1925 52.627  0.0000  0.0000  32.930   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   20 23 o 38.479  11.618 31.293  0.0000  0.0000  16.656   9.6880  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   20 24 o 44.738  12.591 40.306  0.0000  0.0000  23.289   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   20 25 o 66.010  8.1335 63.332  0.0000  0.0000  45.863   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   20 26 o 34.937  13.316 24.392  0.0000  0.0000  11.883   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   21 1  f 77.065  3.0963 73.370  0.0000  0.0000  59.655   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   21 2  o 57.364  3.2862 52.643  0.0000  0.0000  33.073   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   21 3  o 45.749  4.0684 42.008  0.0000  0.0000  21.094   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   21 4  o 117.422 4.9178 114.448 0.0000  0.0000  139.497  11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   21 5  o 73.458  8.9981 69.684  0.0000  0.0000  56.124   13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   21 6  o 23.563  9.3411 14.034  0.0000  0.0000  3.4361   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   21 7  o 38.035  10.379 31.682  0.0000  0.0000  15.749   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   21 8  o 70.967  4.5393 68.173  0.0000  0.0000  50.874   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   21 9  o 48.001  5.8162 43.337  0.0000  0.0000  23.433   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   21 10 o 90.261  3.2882 85.594  302.200 302.200 92.203   8.3517  73.161   8.3517  0.32   -0.51  0.03  0.05   10.54824       6.576362 
1 1 1 0   21 11 o 45.723  6.5757 39.902  0.0000  0.0000  21.428   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   21 12 o 117.581 4.1400 114.605 0.0000  0.0000  139.688  9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   21 13 o 67.330  5.2452 63.055  0.0000  0.0000  46.101   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   21 14 o 42.523  9.7917 35.075  0.0000  0.0000  19.853   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   21 15 o 120.581 4.4526 117.528 0.0000  0.0000  147.324  10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   21 16 o 66.894  7.3126 62.945  0.0000  0.0000  46.388   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   21 17 o 119.787 5.2191 116.754 0.0000  0.0000  146.131  12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   21 18 f 24.343  10.165 14.480  0.0000  0.0000  2.1953   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   21 19 o 76.831  6.0252 73.692  0.0000  0.0000  60.705   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   21 20 o 26.623  11.118 21.813  0.0000  0.0000  3.1021   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   21 21 o 51.068  9.7415 48.333  0.0000  0.0000  28.778   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   21 22 o 80.518  6.1642 77.037  0.0000  0.0000  66.909   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   22 0  o 81.677  8.4432 78.474  0.0000  0.0000  68.198   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   22 1  o 47.539  10.048 41.643  0.0000  0.0000  24.817   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   22 2  o 29.681  8.5423 20.659  0.0000  0.0000  9.4494   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   22 3  o 111.868 8.5536 109.036 0.0000  0.0000  130.955  19.137  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   22 4  o 122.533 9.3670 119.432 0.0000  0.0000  158.635  22.955  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   22 5  o 62.354  12.801 59.271  0.0000  0.0000  44.240   15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   22 6  o 31.689  13.778 26.057  0.0000  0.0000  1.4317   16.274  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   22 7  o 147.291 5.7512 143.561 0.0000  0.0000  221.869  16.942  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   22 8  o 27.675  10.231 21.476  0.0000  0.0000  6.8723   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   22 9  o 114.112 6.0015 111.222 0.0000  0.0000  133.389  13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   22 10 o 35.886  9.7770 30.868  0.0000  0.0000  14.174   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   22 11 o 32.299  12.143 25.760  0.0000  0.0000  9.5448   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   22 12 o 48.647  10.143 31.092  0.0000  0.0000  26.248   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   22 13 o 56.259  8.5253 51.659  0.0000  0.0000  33.455   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   22 14 o 56.465  8.4519 51.842  0.0000  0.0000  33.693   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   22 15 o 57.185  8.4708 53.772  0.0000  0.0000  34.552   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   22 16 o 118.450 6.0839 115.195 0.0000  0.0000  144.461  14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   22 17 o 49.754  11.973 46.395  0.0000  0.0000  28.682   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   23 1  o 79.420  6.4297 74.265  0.0000  0.0000  65.143   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   23 2  o 20.454  8.2034 7.3268  0.0000  0.0000  2.4339   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 0   23 3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   23 4  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   23 5  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   23 6  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   23 7  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   23 8  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   23 9  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 0   23 10 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   0  0  x ?       ?      ?       ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   0  1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   0  2  o 175.123 6.6843 136.792 0.0000  0.0000  309.300  23.337  309.300  23.337  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  3  o 126.600 2.8682 121.377 0.0000  0.0000  160.592  7.2541  160.592  7.2541  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  4  o 355.930 9.1175 355.824 0.0000  0.0000  1272.71  64.809  1272.71  64.809  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  5  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   0  6  o 424.812 7.5434 413.228 0.0000  0.0000  1807.84  64.046  1807.84  64.046  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  7  o 361.520 6.5591 340.065 0.0000  0.0000  1308.88  47.390  1308.88  47.390  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  8  o 91.764  2.3437 11.486  0.0000  0.0000  84.376   4.2952  84.376   4.2952  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  9  o 268.100 4.8810 167.470 0.0000  0.0000  719.679  26.153  719.679  26.153  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  10 o 477.683 8.4481 474.889 0.0000  0.0000  2286.36  80.654  2286.36  80.654  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  11 o 183.836 3.5075 164.830 0.0000  0.0000  338.411  12.885  338.411  12.885  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  12 o 41.811  2.4138 29.332  0.0000  0.0000  17.658   2.0044  17.658   2.0044  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  13 o 153.950 3.1960 84.791  0.0000  0.0000  237.380  9.8312  237.380  9.8312  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  14 o 55.217  3.0885 27.105  0.0000  0.0000  30.782   3.3884  30.782   3.3884  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  15 o 415.296 7.5556 415.296 0.0000  0.0000  1728.42  62.709  1728.42  62.709  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  16 o 432.578 7.7725 432.578 0.0000  0.0000  1874.84  67.196  1874.84  67.196  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  17 o 257.165 4.8939 257.160 0.0000  0.0000  662.267  25.151  662.267  25.151  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  18 o 580.068 12.102 580.068 0.0000  0.0000  3375.14  140.261 3375.14  140.261 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  19 o 117.205 2.8949 6.1093  0.0000  0.0000  137.636  6.7768  137.636  6.7768  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  20 o 520.891 9.5173 520.891 0.0000  0.0000  2719.32  99.075  2719.32  99.075  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  21 o 118.670 3.0407 99.839  0.0000  0.0000  141.120  7.2063  141.120  7.2063  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  22 o 443.496 8.1306 443.496 0.0000  0.0000  1970.67  72.063  1970.67  72.063  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  23 o 153.954 3.4758 153.125 0.0000  0.0000  237.427  10.690  237.427  10.690  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  24 o 271.970 5.5766 271.970 0.0000  0.0000  741.060  30.305  741.060  30.305  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  25 o 239.086 5.1253 238.885 0.0000  0.0000  572.737  24.482  572.737  24.482  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  26 o 160.970 3.8889 160.769 0.0000  0.0000  259.667  12.504  259.667  12.504  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  27 o 126.939 4.3346 86.924  0.0000  0.0000  161.785  10.977  161.785  10.977  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  28 o 44.326  10.420 22.759  0.0000  0.0000  22.669   8.0176  22.669   8.0176  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  29 o 129.389 4.1218 14.288  0.0000  0.0000  168.036  10.642  168.036  10.642  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  30 o 66.689  5.6231 62.829  0.0000  0.0000  45.481   7.3972  45.481   7.3972  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  31 o 237.530 4.9071 237.530 0.0000  0.0000  565.674  23.289  565.674  23.289  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  32 o 94.474  5.9332 94.449  0.0000  0.0000  90.485   11.120  90.485   11.120  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  33 o 22.621  13.462 5.2080  0.0000  0.0000  5.9178   10.452  5.9178   10.452  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  34 o 127.984 5.0134 127.829 0.0000  0.0000  164.839  12.790  164.839  12.790  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  35 o 70.872  8.7009 65.361  0.0000  0.0000  52.735   12.026  52.735   12.026  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  36 o 40.994  14.454 32.539  0.0000  0.0000  22.287   10.738  22.287   10.738  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  37 o 41.937  16.201 37.855  0.0000  0.0000  24.339   12.838  24.339   12.838  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  38 o 147.921 5.6804 147.921 0.0000  0.0000  220.342  16.751  220.342  16.751  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  39 o 378.085 8.6312 378.085 0.0000  0.0000  1441.41  65.191  1441.41  65.191  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  40 o 49.367  19.581 36.420  0.0000  0.0000  34.600   18.565  34.600   18.565  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  41 o 23.800  15.845 19.121  0.0000  0.0000  -3.0066  19.424  -3.0066  19.424  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  42 o 41.464  23.183 35.152  0.0000  0.0000  26.630   28.396  26.630   28.396  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  43 o 39.973  19.718 38.585  0.0000  0.0000  25.246   18.708  25.246   18.708  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  44 o 18.304  13.534 1.1390  0.0000  0.0000  -69.1045 30.496  -69.1045 30.496  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 1   0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   0  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   0  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   1  0  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   1  1  o 125.013 4.4842 118.354 13.900  13.900  106.902  15.129  217.192  15.129  8.11   2.01   -1.50 -0.79  -44.11135      8.968369 
1 1 1 1   1  2  o 245.813 2.7597 167.456 356.100 356.100 594.356  19.185  616.309  19.185  0.31   -0.02  -0.17 0.02   -4.465393      5.519464 
1 1 1 1   1  3  o 349.826 6.3640 336.872 173.600 173.600 1268.03  62.948  1195.01  62.948  -1.11  0.12   -0.76 0.17   10.43628       12.72799 
1 1 1 1   1  4  o 320.346 4.2087 287.857 6.5000  6.5000  1089.54  38.084  968.322  38.084  1.07   0.12   -0.14 -0.03  18.92001       8.417324 
1 1 1 1   1  5  o 172.426 1.9278 10.591  24.600  24.600  300.232  9.4016  294.553  9.4016  0.14   0.06   -0.18 -0.21  1.646835       3.855669 
1 1 1 1   1  6  o 539.134 5.9883 502.559 328.900 328.900 2981.37  91.296  2843.54  91.296  0.44   -0.27  -0.05 0.09   12.78229       11.97657 
1 1 1 1   1  7  o 253.500 2.3448 208.110 1.3000  1.3000  672.432  16.799  613.779  16.799  1.46   0.03   -0.52 -0.02  11.56862       4.689501 
1 1 1 1   1  8  o 364.805 3.3025 318.692 83.400  83.400  1320.72  34.075  1342.14  34.075  0.02   0.21   0.11  -0.03  -2.936951      6.604962 
1 1 1 1   1  9  o 461.719 4.1040 423.043 282.100 282.100 2115.08  53.594  2152.02  53.594  0.02   -0.12  0.02  0.01   -4.000122      8.207995 
1 1 1 1   1  10 o 280.281 2.5590 193.160 194.500 194.500 767.690  20.283  804.342  20.283  -0.86  -0.22  -0.31 -0.17  -6.538452      5.118064 
1 1 1 1   1  11 o 224.890 2.0783 216.168 122.300 122.300 509.359  13.220  502.534  13.220  -0.15  0.23   0.24  0.50   1.517319       4.156612 
1 1 1 1   1  12 o 369.627 3.3784 359.309 208.900 208.900 1284.02  35.268  1454.15  35.268  -2.96  -1.64  -0.28 -0.44  -23.01462      6.756710 
1 1 1 1   1  13 o 206.492 2.0128 190.400 327.000 327.000 401.550  11.740  452.377  11.740  1.38   -0.89  -0.12 0.27   -12.30708      4.025634 
1 1 1 1   1  14 o 360.249 3.2834 351.420 198.300 198.300 1309.50  33.455  1289.12  33.455  -0.44  -0.15  -0.48 -0.36  2.828369       6.566710 
1 1 1 1   1  15 o 406.729 3.6885 396.159 55.000  55.000  1624.05  42.427  1688.33  42.427  0.55   0.79   0.13  -0.35  -7.902588      7.377015 
1 1 1 1   1  16 o 65.569  1.2353 60.872  36.000  36.000  42.379   2.2908  43.620   2.2908  0.39   0.29   -1.05 -3.21  -0.9461975     2.470577 
1 1 1 1   1  17 o 319.603 3.2012 310.826 291.500 291.500 1063.48  28.921  981.350  28.921  0.77   -1.95  0.43  0.40   12.84921       6.402465 
1 1 1 1   1  18 o 441.429 4.0046 429.951 134.200 134.200 1869.59  49.967  2032.33  49.967  -1.56  1.61   0.01  0.41   -18.43320      8.009257 
1 1 1 1   1  19 o 487.535 4.2792 475.064 180.700 180.700 2306.17  58.987  2453.26  58.987  -1.37  -0.02  -0.25 -0.01  -15.08463      8.558367 
1 1 1 1   1  20 o 227.132 2.5126 213.525 14.300  14.300  538.423  16.131  494.183  16.131  3.28   0.84   -2.11 -1.15  9.738892       5.025288 
1 1 1 1   1  21 o 235.979 2.4379 221.251 112.900 112.900 606.287  16.226  509.884  16.226  -1.38  3.26   0.41  0.42   20.42610       4.875836 
1 1 1 1   1  22 o 284.304 2.7809 275.177 78.100  78.100  855.740  22.335  762.869  22.335  0.59   2.80   0.60  -0.26  16.33307       5.561895 
1 1 1 1   1  23 o 270.336 2.6532 264.094 140.600 140.600 749.507  20.283  713.045  20.283  -1.03  0.85   -0.16 0.79   6.743683       5.306500 
1 1 1 1   1  24 o 484.987 4.3153 472.355 153.600 153.600 2422.81  59.178  2289.37  59.178  -1.90  0.94   -0.47 0.61   13.75674       8.630686 
1 1 1 1   1  25 o 153.104 2.0186 133.018 165.400 165.400 223.062  8.7335  246.208  8.7335  -0.68  0.18   -0.13 0.07   -7.558975      4.037230 
1 1 1 1   1  26 o 221.934 2.4254 214.711 191.800 191.800 499.337  15.224  486.404  15.224  -0.57  -0.12  -0.49 -0.22  2.913757       4.850851 
1 1 1 1   1  27 o 113.411 2.1739 107.789 323.700 323.700 134.725  6.9677  122.794  6.9677  1.73   -1.27  -0.61 1.94   5.260086       4.347812 
1 1 1 1   1  28 o 153.890 2.0487 145.464 267.800 267.800 263.866  8.8767  211.513  8.8767  -0.12  -3.18  0.41  -0.03  17.00998       4.097472 
1 1 1 1   1  29 o 174.084 2.1822 168.560 266.700 266.700 315.742  10.738  291.069  10.738  -0.10  -1.68  0.69  -0.08  7.086639       4.364326 
1 1 1 1   1  30 o 118.726 2.3074 113.608 93.500  93.500  130.478  7.7313  152.144  7.7313  -0.06  1.01   0.16  0.02   -9.124702      4.614820 
1 1 1 1   1  31 o 151.774 2.2241 145.303 186.000 186.000 237.284  9.5448  224.017  9.5448  -0.89  -0.09  -0.51 -0.11  4.370773       4.448273 
1 1 1 1   1  32 o 79.907  2.7878 32.021  41.800  41.800  65.334   6.2996  62.614   6.2996  0.09   0.08   -0.01 -0.09  1.702148       5.575530 
1 1 1 1   1  33 o 160.351 2.4217 156.106 260.600 260.600 228.742  10.929  288.015  10.929  -0.52  -3.14  0.40  -0.14  -18.48233      4.843399 
1 1 1 1   1  34 o 113.471 2.6361 106.437 231.000 231.000 120.837  8.4472  137.445  8.4472  -0.73  -0.90  0.08  -0.37  -7.318192      5.272178 
1 1 1 1   1  35 o 70.241  4.1079 65.145  58.900  58.900  50.110   8.1608  49.060   8.1608  0.05   0.08   0.16  -0.31  0.7473755      8.215712 
1 1 1 1   1  36 f 239.332 3.4311 233.258 83.900  83.900  610.391  23.194  540.237  23.194  0.06   0.56   0.03  -0.01  14.65631       6.862285 
1 1 1 1   1  37 o 174.843 2.8284 170.421 152.800 152.800 314.884  13.983  298.180  13.983  -0.38  0.20   -0.08 0.11   4.776703       5.656700 
1 1 1 1   1  38 o 102.901 4.2003 97.014  229.200 229.200 110.815  12.217  102.273  12.217  -0.10  -0.11  0.01  -0.03  4.150887       8.400564 
1 1 1 1   1  39 o 176.042 3.3174 171.741 199.500 199.500 320.563  16.513  301.902  16.513  -0.57  -0.20  -0.22 -0.18  5.299896       6.634820 
1 1 1 1   1  40 o 150.728 3.4423 146.252 298.900 298.900 255.085  14.604  203.114  14.604  0.45   -0.82  0.03  0.06   17.24019       6.884660 
1 1 1 1   1  41 o 75.295  9.0954 71.786  0.0000  0.0000  57.937   13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   1  42 o 31.773  13.764 24.354  0.0000  0.0000  -0.5250  16.131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   1  43 o 35.401  15.554 29.533  0.0000  0.0000  -1.6703  21.189  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   1  44 o 41.897  18.884 34.361  0.0000  0.0000  -5.6792  33.407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   1  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   1  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   2  0  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   2  1  o 239.947 2.6115 106.211 37.200  37.200  546.966  17.706  606.144  17.706  1.46   1.11   -0.20 -0.73  -12.33145      5.222902 
1 1 1 1   2  2  o 62.557  0.9465 15.096  52.300  52.300  35.936   1.6703  42.474   1.6703  0.38   0.50   0.10  -0.38  -5.225788      1.893004 
1 1 1 1   2  3  o 172.102 2.2922 147.993 194.300 194.300 245.636  11.024  351.727  11.024  -6.66  -1.69  -1.42 -0.77  -30.82208      4.584375 
1 1 1 1   2  4  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   2  5  o 494.244 12.451 466.072 0.0000  0.0000  2452.11  123.080 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   2  6  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   2  7  o 244.808 2.2919 230.586 45.200  45.200  719.440  15.653  490.365  15.653  15.71  15.82  0.03  -4.08  46.78682       4.583837 
1 1 1 1   2  8  o 317.289 2.8579 298.457 327.400 327.400 899.838  25.532  1120.37  25.532  7.09   -4.54  -0.51 1.11   -34.75272      5.715789 
1 1 1 1   2  9  o 241.542 2.2163 190.836 74.900  74.900  555.985  15.129  611.870  15.129  0.70   2.58   0.82  -0.48  -11.56833      4.432638 
1 1 1 1   2  10 o 103.935 1.2094 97.664  202.000 202.000 142.981  3.4361  77.981   3.4361  -10.77 -4.36  -1.39 -1.35  31.26960       2.418756 
1 1 1 1   2  11 o 327.275 2.9962 314.995 230.700 230.700 1204.65  27.585  947.037  27.585  -9.45  -11.53 0.61  -3.05  39.35754       5.992314 
1 1 1 1   2  12 o 315.940 2.9296 307.236 242.500 242.500 1051.65  26.153  947.896  26.153  -1.21  -2.33  0.31  -0.45  16.41962       5.859199 
1 1 1 1   2  13 o 756.265 6.5997 737.359 181.500 181.500 5785.59  141.168 5711.52  141.168 -0.42  -0.01  -0.41 -0.02  4.896973       13.19938 
1 1 1 1   2  14 o 237.364 2.3957 225.730 3.2000  3.2000  571.209  16.083  556.272  16.083  0.69   0.04   -0.84 -0.09  3.146561       4.791439 
1 1 1 1   2  15 o 300.384 2.7924 292.616 303.700 303.700 880.175  23.719  925.704  23.719  0.36   -0.54  0.05  0.13   -7.578430      5.584770 
1 1 1 1   2  16 o 276.191 2.6105 271.035 19.100  19.100  796.419  20.378  730.513  20.378  4.70   1.63   -2.52 -1.99  11.93146       5.220901 
1 1 1 1   2  17 o 171.618 1.8289 160.959 306.400 306.400 300.089  8.8767  289.112  8.8767  0.32   -0.44  0.13  0.41   3.197952       3.657884 
1 1 1 1   2  18 o 130.275 1.4928 119.752 222.700 222.700 156.774  5.4883  183.213  5.4883  -3.37  -3.11  -0.23 -2.82  -10.14739      2.985698 
1 1 1 1   2  19 o 301.826 3.1812 288.877 32.700  32.700  897.070  27.155  925.990  27.155  0.06   0.04   -0.00 -0.00  -4.790985      6.362381 
1 1 1 1   2  20 o 97.441  1.4588 82.175  113.600 113.600 114.824  3.9611  76.979   3.9611  -2.21  5.05   0.86  0.93   19.41950       2.917679 
1 1 1 1   2  21 o 102.815 1.7486 94.420  296.900 296.900 80.606   4.9633  134.248  4.9633  3.35   -6.62  0.79  1.08   -26.08665      3.497146 
1 1 1 1   2  22 o 295.545 3.1004 289.030 21.500  21.500  859.940  25.914  888.097  25.914  0.97   0.38   -0.81 -0.76  -4.763611      6.200705 
1 1 1 1   2  23 o 305.111 2.8984 297.462 274.600 274.600 910.337  25.007  952.859  25.007  0.05   -0.65  0.19  0.03   -6.968292      5.796700 
1 1 1 1   2  24 o 381.705 3.5355 369.956 251.400 251.400 1535.43  38.132  1383.57  38.132  -1.92  -5.72  1.91  -1.45  19.89209       7.071053 
1 1 1 1   2  25 o 302.623 2.9476 294.751 313.500 313.500 970.135  25.198  864.426  25.198  1.95   -2.05  0.03  0.58   17.46545       5.895174 
1 1 1 1   2  26 o 367.391 3.5327 357.540 88.500  88.500  1265.55  36.652  1440.46  36.652  0.12   4.41   0.69  -0.04  -23.80414      7.065437 
1 1 1 1   2  27 o 220.332 2.2821 213.935 315.700 315.700 489.888  14.222  481.679  14.222  0.27   -0.26  -0.01 0.50   1.862762       4.564280 
1 1 1 1   2  28 o 283.164 2.8188 275.281 84.900  84.900  865.810  22.526  742.109  22.526  0.50   5.66   1.03  -0.19  21.84265       5.637630 
1 1 1 1   2  29 o 125.785 2.0163 118.119 279.000 279.000 146.847  7.1586  170.232  7.1586  0.17   -1.10  0.16  0.05   -9.295555      4.032508 
1 1 1 1   2  30 f 186.714 2.5572 180.146 258.600 258.600 316.411  13.458  383.367  13.458  -1.14  -5.67  1.35  -0.56  -17.93036      5.114437 
1 1 1 1   2  31 o 186.342 2.2639 180.376 294.500 294.500 342.039  11.931  353.254  11.931  0.15   -0.33  0.12  0.14   -3.009293      4.527878 
1 1 1 1   2  32 o 140.644 2.1874 128.786 359.100 359.100 211.943  8.6858  184.597  8.6858  1.17   -0.02  -0.19 0.01   9.721695       4.374730 
1 1 1 1   2  33 o 49.212  5.5948 33.861  345.800 345.800 17.801   7.3495  32.977   7.3495  0.19   -0.05  -0.01 0.00   -16.11052      11.18962 
1 1 1 1   2  34 o 252.607 2.7453 246.249 302.300 302.300 640.839  19.615  638.166  19.615  0.02   -0.03  0.04  0.08   0.5289917      5.490590 
1 1 1 1   2  35 o 155.760 2.6439 151.800 23.200  23.200  236.425  11.645  249.883  11.645  0.28   0.12   -0.05 -0.05  -4.320175      5.287893 
1 1 1 1   2  36 o 71.186  5.5798 63.359  159.700 159.700 66.957   10.881  37.416   10.881  -0.52  0.19   -0.02 0.02   20.74922       11.15960 
1 1 1 1   2  37 o 183.577 3.0975 178.939 239.800 239.800 338.746  16.083  337.362  16.083  -0.02  -0.03  0.08  -0.13  0.3769379      6.194916 
1 1 1 1   2  38 o 57.348  10.229 46.021  0.0000  0.0000  34.457   11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   2  39 o 57.413  11.249 47.336  0.0000  0.0000  34.839   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   2  40 o 148.007 4.5013 144.279 87.600  87.600  197.244  18.756  246.208  18.756  0.04   0.96   0.10  -0.01  -16.54146      9.002625 
1 1 1 1   2  41 o 124.256 5.9340 121.109 0.0000  0.0000  155.867  14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   2  42 o 96.556  8.9461 93.419  0.0000  0.0000  95.639   17.276  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   2  43 o 39.942  16.837 28.434  0.0000  0.0000  6.2996   23.003  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   2  44 o 102.580 10.119 97.846  0.0000  0.0000  109.956  20.760  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   2  45 o 50.376  19.483 47.592  0.0000  0.0000  25.580   27.966  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   2  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   2  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   3  0  o 172.530 1.9901 133.301 44.200  44.200  340.798  9.6403  257.567  9.6403  2.28   2.22   -0.02 -0.54  24.12064       3.980105 
1 1 1 1   3  1  o 149.272 1.7843 124.758 304.200 304.200 196.910  7.4927  250.408  7.4927  1.05   -1.54  0.12  0.31   -17.91992      3.568564 
1 1 1 1   3  2  o 176.484 2.2478 159.565 23.200  23.200  399.355  10.929  234.612  10.929  13.87  5.94   -2.32 -2.43  46.67386       4.495504 
1 1 1 1   3  3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   3  4  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   3  5  o 364.538 4.4192 340.642 50.900  50.900  1424.90  45.481  1238.20  45.481  2.70   3.32   0.18  -0.88  25.60727       8.838452 
1 1 1 1   3  6  o 800.109 28.541 777.321 0.0000  0.0000  6510.90  456.720 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   3  7  o 247.067 2.4666 92.720  225.800 225.800 632.583  17.228  589.011  17.228  -1.48  -1.52  0.03  -1.09  8.817871       4.933136 
1 1 1 1   3  8  o 320.730 2.9401 278.849 33.500  33.500  878.219  26.439  1192.24  26.439  26.27  17.39  -3.45 -8.14  -48.95462      5.880181 
1 1 1 1   3  9  o 498.378 4.4364 487.547 43.400  43.400  2418.99  62.519  2557.58  62.519  2.45   2.31   -0.10 -1.90  -13.90417      8.872815 
1 1 1 1   3  10 o 469.704 4.1683 457.717 237.800 237.800 2274.00  55.360  2146.53  55.360  -0.94  -1.49  0.22  -0.46  13.56931       8.336655 
1 1 1 1   3  11 o 115.280 1.2158 98.535  194.100 194.100 126.994  3.9611  138.973  3.9611  -0.40  -0.10  -0.08 -0.04  -5.195511      2.431519 
1 1 1 1   3  12 o 94.484  1.2111 85.303  208.400 208.400 73.972   3.1975  106.043  3.1975  -8.77  -4.75  -2.60 -3.98  -16.97141      2.422145 
1 1 1 1   3  13 o 126.492 1.4307 118.478 37.200  37.200  209.127  4.9633  117.497  4.9633  16.17  12.28  -1.15 -4.13  36.21979       2.861499 
1 1 1 1   3  14 o 295.157 2.7335 285.922 240.200 240.200 845.718  22.812  897.976  22.812  -1.33  -2.31  0.88  -1.50  -8.852570      5.466937 
1 1 1 1   3  15 o 324.682 2.9495 316.439 222.000 222.000 1001.63  27.060  1109.20  27.060  -2.82  -2.54  -0.11 -1.06  -16.56546      5.898912 
1 1 1 1   3  16 o 373.343 3.3558 363.656 165.500 165.500 1455.82  35.411  1334.80  35.411  -3.24  0.84   -0.86 0.47   16.20874       6.711591 
1 1 1 1   3  17 o 299.036 2.8331 291.483 141.300 141.300 916.493  23.957  872.921  23.957  -0.17  0.14   -0.00 0.02   7.285431       5.666296 
1 1 1 1   3  18 o 93.691  1.6099 72.514  213.300 213.300 97.596   4.2474  78.506   4.2474  -1.76  -1.16  -0.24 -0.56  10.18756       3.219894 
1 1 1 1   3  19 o 474.353 4.2726 462.327 20.100  20.100  2208.96  57.317  2296.15  57.317  0.72   0.26   -0.17 -0.14  -9.190582      8.545257 
1 1 1 1   3  20 o 52.619  2.5021 32.447  128.100 128.100 20.855   3.6270  35.507   3.6270  -1.59  2.03   0.16  0.66   -13.92211      5.004157 
1 1 1 1   3  21 o 66.774  1.8595 50.794  209.400 209.400 55.980   3.4361  34.505   3.4361  -3.70  -2.09  -0.61 -1.01  16.08096       3.718913 
1 1 1 1   3  22 o 497.817 4.4642 485.013 293.600 293.600 2519.21  62.853  2443.90  62.853  0.29   -0.66  0.21  0.22   7.563873       8.928449 
1 1 1 1   3  23 o 328.427 3.0776 318.909 227.100 227.100 1093.60  28.587  1065.34  28.587  -0.39  -0.42  0.03  -0.40  4.301208       6.155142 
1 1 1 1   3  24 o 73.604  2.2246 49.898  167.000 167.000 56.076   4.6292  52.353   4.6292  -0.11  0.03   -0.03 0.02   2.528725       4.449243 
1 1 1 1   3  25 o 292.485 3.1625 284.524 186.900 186.900 829.110  26.153  883.945  26.153  -1.60  -0.19  -0.50 -0.12  -9.373962      6.325096 
1 1 1 1   3  26 o 361.938 3.4219 352.984 86.700  86.700  1324.10  35.029  1299.34  35.029  0.04   0.73   0.86  -0.10  3.421661       6.843821 
1 1 1 1   3  27 o 224.667 2.5498 218.548 26.400  26.400  537.516  16.178  473.900  16.178  3.85   1.91   -0.78 -1.03  14.15790       5.099535 
1 1 1 1   3  28 o 99.911  2.0937 92.516  255.700 255.700 85.951   5.8701  114.872  5.8701  -1.13  -4.43  1.04  -0.57  -14.47330      4.187319 
1 1 1 1   3  29 o 136.072 2.0958 131.229 357.400 357.400 182.163  8.0654  188.462  8.0654  0.16   -0.01  -0.06 0.01   -2.314789      4.191674 
1 1 1 1   3  30 o 258.342 3.0960 251.801 117.900 117.900 660.835  22.621  676.823  22.621  -0.02  0.04   0.00  0.00   -3.094269      6.191981 
1 1 1 1   3  31 o 82.327  2.9107 72.909  211.300 211.300 69.248   6.7768  66.575   6.7768  -0.28  -0.17  -0.29 -0.57  1.623138       5.821493 
1 1 1 1   3  32 o 60.907  4.0327 48.486  88.300  88.300  33.550   6.9200  41.138   6.9200  0.02   0.59   0.22  -0.01  -6.229317      8.065494 
1 1 1 1   3  33 o 165.791 2.4629 161.566 280.000 280.000 276.466  11.549  274.175  11.549  0.01   -0.04  0.04  0.01   0.6908569      4.925825 
1 1 1 1   3  34 o 130.661 2.9088 124.279 77.900  77.900  161.928  10.738  180.636  10.738  0.18   0.82   0.21  -0.10  -7.158913      5.817640 
1 1 1 1   3  35 o 84.919  3.5471 79.361  203.400 203.400 66.146   8.4949  78.888   8.4949  -0.44  -0.19  -0.06 -0.06  -7.502602      7.094267 
1 1 1 1   3  36 o 162.588 3.1469 158.346 41.600  41.600  253.319  14.460  277.181  14.460  0.56   0.49   -0.02 -0.19  -7.338211      6.293746 
1 1 1 1   3  37 o 179.729 2.7324 175.193 133.700 133.700 330.632  13.888  317.031  13.888  -0.16  0.16   0.00  0.06   3.783859       5.464734 
1 1 1 1   3  38 o 263.230 3.2565 256.571 50.300  50.300  687.084  24.244  704.121  24.244  0.04   0.05   0.00  -0.01  -3.236237      6.512903 
1 1 1 1   3  39 f 52.099  10.673 46.018  0.0000  0.0000  28.730   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   3  40 o 80.849  9.3265 77.259  0.0000  0.0000  66.718   15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   3  41 o 37.223  13.761 27.765  0.0000  0.0000  11.979   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   3  42 o 166.721 5.7250 162.499 0.0000  0.0000  281.095  19.090  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   3  43 o 82.401  17.576 78.077  0.0000  0.0000  78.602   28.109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   3  44 o 118.658 11.141 115.600 0.0000  0.0000  148.804  26.439  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   3  45 o 116.293 11.285 113.348 0.0000  0.0000  143.984  26.248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   3  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   3  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   4  0  o 386.692 6.9129 369.622 71.800  71.800  1530.84  75.595  1465.89  75.595  0.56   1.72   2.25  -1.66  8.398468       13.82578 
1 1 1 1   4  1  o 159.606 1.9169 111.516 238.000 238.000 237.380  8.6381  272.791  8.6381  -0.90  -1.44  0.17  -0.35  -11.09335      3.833892 
1 1 1 1   4  2  o 323.523 5.8377 274.333 245.500 245.500 971.805  53.308  1127.39  53.308  -0.14  -0.30  0.01  -0.01  -24.04468      11.67535 
1 1 1 1   4  3  o 235.245 4.6235 139.936 104.300 104.300 526.349  30.734  582.186  30.734  -0.46  1.79   0.72  0.39   -11.86792      9.247057 
1 1 1 1   4  4  o 568.445 10.053 547.052 233.100 233.100 3323.55  161.594 3171.26  161.594 -0.72  -0.96  0.26  -0.88  13.39508       20.10533 
1 1 1 1   4  5  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   4  6  o 238.880 2.4455 223.082 18.600  18.600  461.921  16.274  691.331  16.274  23.15  7.79   -3.85 -2.92  -48.01776      4.890902 
1 1 1 1   4  7  o 180.175 1.8660 167.991 270.200 270.200 344.091  9.4971  305.911  9.4971  0.01   -2.77  1.11  0.01   10.59506       3.732032 
1 1 1 1   4  8  o 132.275 1.4168 124.841 117.300 117.300 182.401  5.2974  167.750  5.2974  -0.98  1.90   1.27  1.78   5.538208       2.833694 
1 1 1 1   4  9  o 581.029 5.5659 566.452 159.100 159.100 3185.10  91.344  3593.96  91.344  -3.94  1.50   -0.47 0.42   -35.18347      11.13176 
1 1 1 1   4  10 o 272.012 2.5396 261.354 50.400  50.400  871.585  19.328  619.984  19.328  12.79  15.45  0.67  -3.54  46.24821       5.079291 
1 1 1 1   4  11 o 230.299 2.2225 223.080 222.600 222.600 501.914  14.460  560.233  14.460  -3.07  -2.82  -0.15 -1.80  -12.66158      4.444942 
1 1 1 1   4  12 o 156.885 1.6865 134.988 208.200 208.200 218.099  7.4450  275.988  7.4450  -6.29  -3.37  -1.21 -1.81  -18.44954      3.373016 
1 1 1 1   4  13 o 312.239 2.9331 300.637 111.900 111.900 1068.78  25.819  886.523  25.819  -4.35  10.82  2.34  2.24   29.18564       5.866183 
1 1 1 1   4  14 o 224.364 2.1485 209.329 285.000 285.000 544.961  13.601  463.735  13.601  0.91   -3.40  0.53  0.31   18.10149       4.297093 
1 1 1 1   4  15 o 195.177 2.3870 182.887 163.600 163.600 421.690  13.124  342.468  13.124  -7.13  2.10   -1.96 1.26   20.29492       4.774074 
1 1 1 1   4  16 o 192.282 1.9305 74.120  274.900 274.900 370.768  10.499  368.812  10.499  0.02   -0.23  3.07  0.53   0.5088043      3.861077 
1 1 1 1   4  17 o 226.791 2.2555 220.749 65.700  65.700  495.424  14.460  533.889  14.460  1.39   3.09   1.78  -2.01  -8.480408      4.510933 
1 1 1 1   4  18 o 523.705 5.1973 510.117 107.900 107.900 2704.33  76.979  2789.33  76.979  -0.26  0.80   0.36  0.26   -8.114990      10.39464 
1 1 1 1   4  19 f 317.891 4.2468 308.266 271.900 271.900 1073.70  38.132  951.284  38.132  0.08   -2.41  0.50  0.03   19.25381       8.493529 
1 1 1 1   4  20 o 432.904 4.4837 421.719 296.100 296.100 1821.58  54.883  1931.44  54.883  0.39   -0.79  0.10  0.13   -12.68884      8.967456 
1 1 1 1   4  21 o 78.547  1.6326 64.760  74.100  74.100  61.898   3.6270  61.516   3.6270  0.02   0.05   0.73  -0.45  0.2430344      3.265170 
1 1 1 1   4  22 o 293.754 2.8779 286.943 310.900 310.900 851.875  23.910  875.069  23.910  0.44   -0.51  0.09  0.64   -3.947815      5.755799 
1 1 1 1   4  23 o 405.454 3.7322 394.889 235.700 235.700 1564.59  42.761  1729.23  42.761  -2.23  -3.26  0.38  -0.97  -20.30417      7.464447 
1 1 1 1   4  24 o 115.844 1.8936 103.381 203.100 203.100 136.157  6.2041  132.339  6.2041  -0.07  -0.03  -0.02 -0.03  1.647888       3.787274 
1 1 1 1   4  25 o 106.651 2.0567 99.945  355.600 355.600 114.586  6.2041  113.011  6.2041  0.25   -0.02  -1.34 0.21   0.7383423      4.113476 
1 1 1 1   4  26 o 299.388 3.0558 291.811 197.000 197.000 869.151  25.866  926.038  25.866  -0.17  -0.05  -0.00 -0.00  -9.500549      6.111547 
1 1 1 1   4  27 o 171.233 2.0434 165.983 112.500 112.500 273.411  9.8789  314.072  9.8789  -1.08  2.61   0.47  0.47   -11.87299      4.086855 
1 1 1 1   4  28 o 97.588  2.6315 90.282  101.400 101.400 101.032  7.2541  89.817   7.2541  -0.16  0.81   0.28  0.12   5.746170       5.263003 
1 1 1 1   4  29 o 46.085  4.6737 40.801  220.900 220.900 36.461   5.2974  10.595   5.2974  -2.07  -1.79  -0.04 -0.27  28.47957       9.347407 
1 1 1 1   4  30 o 102.192 2.3777 95.555  102.200 102.200 103.513  6.8723  105.613  6.8723  -0.00  0.02   0.01  0.00   -1.027420      4.755392 
1 1 1 1   4  31 o 306.412 2.9607 298.486 203.200 203.200 994.952  25.628  888.193  25.628  -2.32  -0.99  -0.25 -0.26  17.42081       5.921314 
1 1 1 1   4  32 o 201.304 2.6252 195.863 108.900 108.900 365.996  14.890  448.034  14.890  -1.46  4.28   0.59  0.46   -20.37653      5.250410 
1 1 1 1   4  33 o 61.137  3.6457 51.194  161.500 161.500 39.181   6.2996  35.889   6.2996  -0.18  0.06   -0.08 0.06   2.693115       7.291417 
1 1 1 1   4  34 o 194.699 2.7486 189.740 294.600 294.600 394.058  15.129  366.044  15.129  0.21   -0.45  0.05  0.06   7.194199       5.497191 
1 1 1 1   4  35 o 112.863 3.1581 106.769 294.600 294.600 120.742  10.070  134.964  10.070  0.28   -0.62  0.14  0.16   -6.300453      6.316267 
1 1 1 1   4  36 o 67.920  4.5472 55.025  273.600 273.600 45.290   8.7335  47.581   8.7335  0.01   -0.15  0.23  0.03   -1.686363      9.094471 
1 1 1 1   4  37 o 99.758  3.6028 92.005  224.600 224.600 99.075   10.165  100.793  10.165  -0.03  -0.03  -0.00 -0.07  -0.8611069     7.205525 
1 1 1 1   4  38 o 218.253 3.3511 212.768 250.400 250.400 452.997  20.665  504.253  20.665  -0.39  -1.09  0.16  -0.13  -11.74228      6.702277 
1 1 1 1   4  39 o 178.476 3.6972 174.082 162.200 162.200 313.070  18.660  327.817  18.660  -0.42  0.13   -0.22 0.16   -4.131302      7.394469 
1 1 1 1   4  40 o 200.936 3.6051 195.861 128.700 128.700 388.522  20.474  424.792  20.474  -0.23  0.29   0.01  0.04   -9.025345      7.210271 
1 1 1 1   4  41 o 38.720  15.322 33.187  0.0000  0.0000  10.261   17.562  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   4  42 o 50.140  15.746 46.336  0.0000  0.0000  27.632   17.562  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   4  43 o 112.833 11.145 109.978 0.0000  0.0000  134.057  25.151  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   4  44 o 32.692  15.389 26.460  0.0000  0.0000  -21.3804 26.248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   4  45 o 47.900  17.330 43.443  0.0000  0.0000  25.294   21.380  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   4  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   4  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   4  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   4  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   5  0  o 73.556  0.8490 13.674  262.100 262.100 55.694   1.7658  52.544   1.7658  -0.12  -0.84  1.96  -0.56  2.141083       1.698026 
1 1 1 1   5  1  f 155.069 2.0781 83.479  38.300  38.300  213.184  9.0676  269.546  9.0676  8.32   6.57   -1.34 -5.62  -18.17326      4.156137 
1 1 1 1   5  2  o 290.956 3.2575 264.038 274.200 274.200 979.012  26.582  724.977  26.582  1.51   -20.50 5.12  0.76   43.65530       6.515093 
1 1 1 1   5  3  o 231.290 4.6326 204.755 235.100 235.100 540.714  30.305  531.074  30.305  -0.16  -0.23  0.21  -0.57  2.084015       9.265162 
1 1 1 1   5  4  o 326.177 4.2268 318.645 293.000 293.000 1155.40  38.895  979.346  38.895  1.48   -3.47  0.42  0.43   26.98752       8.453609 
1 1 1 1   5  5  o 106.758 2.3574 90.691  34.600  34.600  120.074  7.1109  108.143  7.1109  1.68   1.16   -0.86 -2.29  5.587891       4.714718 
1 1 1 1   5  6  o 612.992 10.357 597.558 117.100 117.100 3993.12  179.395 3605.60  179.395 -0.49  0.96   0.08  0.11   31.60883       20.71442 
1 1 1 1   5  7  o 431.302 4.1723 419.010 222.400 222.400 1671.30  50.683  2066.45  50.683  -8.17  -7.47  -0.16 -1.75  -45.80966      8.344575 
1 1 1 1   5  8  o 294.909 2.9426 276.932 126.700 126.700 906.089  24.530  835.792  24.530  -1.94  2.61   0.46  1.52   11.91852       5.885233 
1 1 1 1   5  9  o 254.731 2.6166 245.061 59.200  59.200  656.970  18.851  641.841  18.851  0.11   0.18   0.04  -0.08  2.969543       5.233114 
1 1 1 1   5  10 o 161.332 1.7585 143.337 66.900  66.900  272.886  8.0176  248.117  8.0176  0.69   1.61   0.54  -0.56  7.676361       3.517071 
1 1 1 1   5  11 o 200.002 2.1007 192.583 64.400  64.400  397.780  11.883  402.505  11.883  0.08   0.16   0.22  -0.28  -1.181168      4.201401 
1 1 1 1   5  12 o 161.630 1.6692 149.812 185.900 185.900 230.269  7.5881  294.267  7.5881  -5.28  -0.55  -1.02 -0.21  -19.79770      3.338436 
1 1 1 1   5  13 o 162.842 1.9382 152.692 82.600  82.600  233.657  8.8767  298.800  8.8767  0.85   6.52   1.61  -0.43  -20.00204      3.876399 
1 1 1 1   5  14 o 348.037 3.5267 338.673 65.000  65.000  1163.90  34.695  1261.16  34.695  0.87   1.87   0.34  -0.40  -13.97290      7.053331 
1 1 1 1   5  15 o 215.473 2.1126 207.203 266.800 266.800 528.067  12.790  404.796  12.790  -0.53  -9.26  1.69  -0.19  28.60483       4.225101 
1 1 1 1   5  16 o 184.574 1.9690 177.002 206.700 206.700 364.803  10.261  317.508  10.261  -4.38  -2.20  -1.36 -1.83  12.81178       3.937988 
1 1 1 1   5  17 o 466.620 4.7240 454.796 32.600  32.600  2243.32  62.328  2117.56  62.328  0.28   0.18   -0.01 -0.02  13.47488       9.447956 
1 1 1 1   5  18 o 120.303 1.4612 109.688 114.000 114.000 154.817  4.9633  135.011  4.9633  -0.49  1.09   0.22  0.25   8.231522       2.922421 
1 1 1 1   5  19 o 335.133 3.5730 325.734 262.800 262.800 1067.87  33.836  1181.41  33.836  -0.47  -3.76  1.28  -0.33  -16.93884      7.146071 
1 1 1 1   5  20 o 378.761 3.4462 369.875 36.500  36.500  1501.21  36.891  1371.54  36.891  2.57   1.90   -0.26 -0.85  17.11719       6.892387 
1 1 1 1   5  21 o 205.762 2.5213 195.100 288.300 288.300 396.969  14.651  451.040  14.651  0.76   -2.31  0.55  0.41   -13.13930      5.042661 
1 1 1 1   5  22 o 58.438  2.5411 37.943  149.300 149.300 33.645   4.1997  34.695   4.1997  -0.11  0.07   -0.21 0.39   -0.8983231     5.082174 
1 1 1 1   5  23 o 375.382 3.9378 365.974 60.200  60.200  1392.02  41.806  1430.24  41.806  0.15   0.27   0.05  -0.09  -5.091736      7.875584 
1 1 1 1   5  24 o 123.210 2.0558 88.222  87.900  87.900  145.081  7.1586  158.826  7.1586  0.05   1.27   0.61  -0.04  -5.577675      4.111515 
1 1 1 1   5  25 f 210.817 2.2662 204.038 133.800 133.800 428.228  13.506  461.492  13.506  -1.09  1.13   0.02  0.50   -7.889252      4.532438 
1 1 1 1   5  26 o 96.587  1.9567 80.500  119.900 119.900 94.685   5.3451  92.012   5.3451  -0.05  0.08   0.03  0.05   1.383492       3.913402 
1 1 1 1   5  27 o 528.473 4.7445 515.102 0.0000  0.0000  2802.79  70.918  2802.74  70.918  0.00   -0.00  -0.02 0.01   0.4516602E-02  9.488958 
1 1 1 1   5  28 o 129.453 1.9732 123.011 107.800 107.800 181.829  7.2063  154.149  7.2063  -0.49  1.53   0.21  0.15   10.69111       3.946366 
1 1 1 1   5  29 o 240.976 2.8066 234.311 17.500  17.500  519.190  19.042  647.759  19.042  5.93   1.87   -0.69 -0.48  -26.67662      5.613297 
1 1 1 1   5  30 o 32.335  5.3510 16.732  24.700  24.700  4.1520   5.2974  17.324   5.2974  0.47   0.21   -0.02 -0.02  -18.38211      10.70206 
1 1 1 1   5  31 o 22.827  9.0596 6.7515  0.0000  0.0000  2.8157   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   5  32 o 270.053 2.8370 263.209 81.600  81.600  717.388  21.667  744.496  21.667  0.02   0.12   0.01  -0.00  -5.018860      5.673957 
1 1 1 1   5  33 o 110.529 2.7972 101.295 38.600  38.600  129.714  8.7335  115.397  8.7335  0.73   0.58   -0.07 -0.33  6.476685       5.594452 
1 1 1 1   5  34 o 119.484 2.6727 115.500 239.500 239.500 134.439  9.0199  151.954  9.0199  -0.34  -0.57  0.06  -0.11  -7.329308      5.345473 
1 1 1 1   5  35 o 49.773  8.9558 34.313  0.0000  0.0000  25.819   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   5  36 o 135.660 3.0259 127.684 89.700  89.700  194.953  11.597  174.479  11.597  0.00   0.18   0.01  -0.00  7.545929       6.051756 
1 1 1 1   5  37 o 279.077 3.7130 272.048 194.200 194.200 764.731  29.303  800.953  29.303  -0.39  -0.10  -0.08 -0.04  -6.489716      7.426008 
1 1 1 1   5  38 o 156.094 3.7032 152.116 252.400 252.400 261.719  16.322  228.789  16.322  -0.20  -0.62  0.08  -0.05  10.54802       7.406398 
1 1 1 1   5  39 o 307.964 3.9942 300.177 37.500  37.500  947.084  34.791  963.931  34.791  0.17   0.13   -0.04 -0.15  -2.735168      7.988471 
1 1 1 1   5  40 o 43.205  14.025 35.876  0.0000  0.0000  19.328   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   5  41 o 73.847  10.017 69.458  0.0000  0.0000  56.362   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   5  42 o 72.875  11.395 69.105  0.0000  0.0000  55.837   16.608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   5  43 o 58.226  17.607 51.459  0.0000  0.0000  39.563   22.239  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   5  44 f 53.356  17.471 50.253  0.0000  0.0000  32.930   21.476  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   5  45 o 70.560  14.993 64.765  0.0000  0.0000  58.176   20.521  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   5  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   5  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   5  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   6  0  o 652.664 23.392 636.140 0.0000  0.0000  4383.65  305.339 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   6  1  o 63.554  1.2478 47.456  284.300 284.300 40.613   2.2430  40.184   2.2430  0.02   -0.09  0.93  0.51   0.3379097      2.495632 
1 1 1 1   6  2  o 319.226 3.9435 309.827 175.700 175.700 1002.54  35.602  1039.19  35.602  -1.00  0.08   -0.85 0.13   -5.740753      7.887081 
1 1 1 1   6  3  o 305.246 4.0040 297.427 20.500  20.500  967.701  34.552  899.790  34.552  1.09   0.41   -0.24 -0.21  11.12402       8.008059 
1 1 1 1   6  4  o 320.190 4.2269 311.337 234.700 234.700 1007.12  38.275  1047.78  38.275  -0.39  -0.56  0.12  -0.33  -6.349487      8.453811 
1 1 1 1   6  5  o 219.913 3.0482 208.845 108.700 108.700 546.011  18.851  425.985  18.851  -1.73  5.09   0.65  0.50   27.28949       6.096474 
1 1 1 1   6  6  o 36.453  2.6626 31.131  295.700 295.700 5.7269   2.1953  24.435   2.1953  4.13   -8.59  1.56  1.96   -25.94326      5.325188 
1 1 1 1   6  7  o 323.513 5.2853 315.421 207.700 207.700 1082.24  48.344  1017.10  48.344  -0.68  -0.36  -0.13 -0.19  10.06815       10.57057 
1 1 1 1   6  8  o 83.446  1.0471 75.285  280.300 280.300 56.314   2.4339  84.376   2.4339  0.97   -5.29  1.21  0.46   -16.81431      2.094164 
1 1 1 1   6  9  o 64.248  1.1461 27.302  282.000 282.000 49.872   2.0521  33.502   2.0521  1.61   -7.59  4.15  1.85   12.73927       2.292175 
1 1 1 1   6  10 o 294.948 2.9029 285.645 328.000 328.000 912.628  24.196  829.158  24.196  2.41   -1.50  -0.36 0.73   14.14990       5.805776 
1 1 1 1   6  11 o 210.510 2.3272 203.460 297.000 297.000 493.944  13.792  395.346  13.792  2.67   -5.24  0.64  0.87   23.41881       4.654408 
1 1 1 1   6  12 o 232.520 2.3527 221.676 95.000  95.000  517.997  15.463  564.099  15.463  -0.23  2.67   1.24  0.22   -9.913437      4.705480 
1 1 1 1   6  13 o 755.381 8.0889 736.113 117.500 117.500 6178.69  172.427 5286.87  172.427 -2.42  4.64   0.35  0.50   59.03107       16.17778 
1 1 1 1   6  14 o 563.086 5.4085 548.882 218.600 218.600 3345.94  86.047  3009.24  86.047  -2.75  -2.19  -0.13 -0.55  29.89716       10.81690 
1 1 1 1   6  15 o 380.501 3.4748 366.335 293.800 293.800 1384.09  37.368  1514.86  37.368  2.31   -5.23  1.92  2.10   -17.18314      6.949620 
1 1 1 1   6  16 o 305.135 2.7980 297.389 223.800 223.800 934.390  24.148  928.567  24.148  -0.05  -0.04  -0.00 -0.10  0.9540405      5.596068 
1 1 1 1   6  17 o 296.952 3.0302 286.407 31.300  31.300  915.777  25.437  849.345  25.437  0.91   0.55   -0.09 -0.18  11.18564       6.060315 
1 1 1 1   6  18 o 227.766 2.2486 215.759 16.200  16.200  555.031  14.460  484.018  14.460  2.22   0.64   -0.35 -0.22  15.58914       4.497180 
1 1 1 1   6  19 f 382.231 3.6263 371.997 322.000 322.000 1596.42  39.086  1333.94  39.086  4.60   -3.60  -0.19 0.75   34.33563       7.252631 
1 1 1 1   6  20 f 306.016 2.9061 298.149 243.900 243.900 921.504  25.151  952.716  25.151  -0.21  -0.43  0.12  -0.15  -5.099640      5.812111 
1 1 1 1   6  21 o 122.924 1.8144 107.749 312.600 312.600 160.448  6.2996  142.122  6.2996  0.48   -0.52  0.01  0.15   7.454201       3.628755 
1 1 1 1   6  22 o 391.718 3.9334 381.681 156.500 156.500 1569.50  43.572  1503.98  43.572  -0.49  0.21   -0.08 0.09   8.363831       7.866732 
1 1 1 1   6  23 o 309.500 3.0095 300.481 127.700 127.700 947.896  26.344  969.849  26.344  -0.03  0.03   0.00  0.00   -3.546509      6.018968 
1 1 1 1   6  24 o 114.021 1.8413 103.729 12.300  12.300  117.879  5.9178  142.838  5.9178  1.46   0.32   -0.19 -0.09  -10.94524      3.682659 
1 1 1 1   6  25 o 124.005 1.8687 117.750 263.100 263.100 166.509  6.5382  141.693  6.5382  -0.16  -1.32  0.19  -0.05  10.00626       3.737360 
1 1 1 1   6  26 o 141.714 1.8812 130.100 140.800 140.800 202.350  7.5404  199.534  7.5404  -0.13  0.11   -0.07 0.32   0.9934540      3.762489 
1 1 1 1   6  27 o 160.951 2.2058 152.535 40.700  40.700  240.959  10.022  278.279  10.022  2.04   1.76   -0.10 -0.66  -11.59363      4.411560 
1 1 1 1   6  28 o 136.577 1.9297 131.024 305.400 305.400 176.054  7.4450  197.625  7.4450  1.03   -1.45  0.19  0.54   -7.897156      3.859365 
1 1 1 1   6  29 o 280.716 2.7354 273.452 12.900  12.900  771.889  21.714  806.966  21.714  0.88   0.20   -0.28 -0.13  -6.247803      5.470768 
1 1 1 1   6  30 o 182.915 2.1961 177.977 163.600 163.600 325.860  11.358  344.234  11.358  -0.56  0.16   -0.15 0.10   -5.022476      4.392105 
1 1 1 1   6  31 o 95.872  2.6101 91.698  231.400 231.400 74.259   6.9677  111.817  6.9677  -1.61  -2.02  0.06  -0.26  -19.58799      5.220275 
1 1 1 1   6  32 f 95.942  2.8264 91.319  328.500 328.500 108.477  7.5881  77.361   7.5881  3.93   -2.41  -0.60 1.18   16.21613       5.652882 
1 1 1 1   6  33 o 283.556 3.3216 276.202 231.200 231.200 781.959  26.630  831.688  26.630  -1.05  -1.31  0.15  -0.69  -8.768707      6.643142 
1 1 1 1   6  34 o 171.632 2.7448 167.145 152.800 152.800 282.622  13.315  308.107  13.315  -0.77  0.40   -0.13 0.18   -7.424194      5.489503 
1 1 1 1   6  35 o 47.653  11.026 37.582  0.0000  0.0000  24.053   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   6  36 o 121.485 3.7173 118.278 155.000 155.000 160.353  12.742  136.682  12.742  -0.79  0.37   -0.12 0.15   9.742416       7.434615 
1 1 1 1   6  37 o 51.894  11.479 43.274  0.0000  0.0000  28.634   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   6  38 o 209.099 3.4699 203.705 356.200 356.200 437.009  20.521  442.068  20.521  0.11   -0.01  -0.20 0.03   -1.209656      6.939775 
1 1 1 1   6  39 o 131.143 6.2592 127.556 0.0000  0.0000  173.763  16.417  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   6  40 o 127.422 7.1536 124.195 0.0000  0.0000  164.887  18.231  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   6  41 o 63.396  11.844 55.064  0.0000  0.0000  43.429   14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   6  42 f 138.395 8.9486 134.299 0.0000  0.0000  198.103  24.769  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   6  43 o 85.963  12.547 83.054  0.0000  0.0000  79.699   21.571  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   6  44 o 106.703 11.495 102.039 0.0000  0.0000  122.460  24.530  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   6  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   6  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   6  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   6  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   7  0  o 276.624 4.0584 267.176 289.300 289.300 795.083  31.737  738.053  31.737  0.30   -0.86  0.17  0.14   10.30829       8.116715 
1 1 1 1   7  1  o 142.228 1.5780 130.687 174.100 174.100 206.264  6.3473  198.437  6.3473  -0.46  0.05   -0.40 0.08   2.751480       3.156095 
1 1 1 1   7  2  o 179.100 2.1574 157.056 249.300 249.300 323.140  10.929  318.654  10.929  -0.08  -0.21  0.40  -0.35  1.252396       4.314890 
1 1 1 1   7  3  o 428.633 5.0507 417.617 139.000 139.000 1861.10  61.230  1820.91  61.230  -0.22  0.19   -0.02 0.14   4.687408       10.10143 
1 1 1 1   7  4  o 304.900 4.0896 294.645 156.500 156.500 934.485  35.268  927.088  35.268  -0.09  0.04   -0.13 0.14   1.213074       8.179234 
1 1 1 1   7  5  o 291.283 3.8995 284.493 24.000  24.000  871.776  32.118  827.201  32.118  1.08   0.48   -0.43 -0.48  7.651367       7.798928 
1 1 1 1   7  6  o 185.453 3.9682 172.356 164.300 164.300 373.727  20.760  316.029  20.760  -1.70  0.48   -0.30 0.18   15.55603       7.936393 
1 1 1 1   7  7  o 458.116 7.3409 446.753 326.700 326.700 2218.69  95.019  1995.01  95.019  1.49   -0.98  -0.14 0.32   24.41336       14.68186 
1 1 1 1   7  8  o 270.167 2.9113 262.533 30.500  30.500  709.037  22.239  751.750  22.239  0.66   0.39   -0.09 -0.16  -7.904938      5.822585 
1 1 1 1   7  9  o 556.240 5.3806 542.117 61.100  61.100  2993.21  84.615  3205.67  84.615  0.89   1.61   0.20  -0.32  -19.09863      10.76122 
1 1 1 1   7  10 o 249.318 3.5282 236.935 45.300  45.300  647.568  24.864  596.885  24.864  0.85   0.86   0.00  -0.34  10.16435       7.056311 
1 1 1 1   7  11 o 108.585 1.3520 103.233 351.800 351.800 116.017  4.1520  119.835  4.1520  0.80   -0.12  -2.71 0.80   -1.758034      2.704040 
1 1 1 1   7  12 o 523.604 5.0604 509.603 54.200  54.200  2986.24  74.736  2514.29  74.736  3.90   5.41   0.26  -0.78  45.06689       10.12089 
1 1 1 1   7  13 o 380.099 3.7029 370.332 165.200 165.200 1534.66  39.754  1359.61  39.754  -3.47  0.92   -0.58 0.33   23.02713       7.405735 
1 1 1 1   7  14 o 472.730 4.5664 460.767 25.100  25.100  2299.25  61.039  2176.22  61.039  0.23   0.11   -0.01 -0.01  13.01303       9.132796 
1 1 1 1   7  15 o 344.425 3.4032 335.097 303.600 303.600 1248.80  33.121  1126.86  33.121  1.28   -1.94  0.17  0.40   17.70126       6.806405 
1 1 1 1   7  16 o 211.945 2.3206 202.576 258.800 258.800 480.056  13.888  419.638  13.888  -0.46  -2.31  0.48  -0.20  14.25340       4.641184 
1 1 1 1   7  17 o 223.926 2.4529 216.820 344.800 344.800 559.279  15.463  447.079  15.463  6.86   -1.87  -1.36 0.80   25.05276       4.905719 
1 1 1 1   7  18 o 288.175 3.3580 280.896 357.100 357.100 872.157  27.346  791.027  27.346  0.53   -0.03  -0.04 0.00   14.07669       6.715988 
1 1 1 1   7  19 o 531.260 5.1268 517.906 235.100 235.100 2775.35  77.027  2881.77  77.027  -0.58  -0.83  0.14  -0.38  -10.01624      10.25362 
1 1 1 1   7  20 o 113.868 2.5341 90.383  260.200 260.200 127.900  8.1608  131.575  8.1608  -0.03  -0.15  0.17  -0.06  -1.613602      5.068162 
1 1 1 1   7  21 o 175.487 2.2055 162.837 320.600 320.600 287.967  10.929  328.914  10.929  3.18   -2.62  -0.30 1.51   -11.66672      4.410954 
1 1 1 1   7  22 o 185.339 2.2124 177.303 24.600  24.600  338.698  11.597  348.720  11.597  0.63   0.29   -0.54 -0.63  -2.703705      4.424826 
1 1 1 1   7  23 o 375.834 3.8299 365.918 16.000  16.000  1334.32  40.661  1498.25  40.661  3.66   1.05   -0.57 -0.36  -21.80911      7.659741 
1 1 1 1   7  24 o 237.520 2.7122 230.297 221.400 221.400 607.480  18.183  523.629  18.183  -3.78  -3.34  -0.15 -1.21  17.65141       5.424334 
1 1 1 1   7  25 o 135.855 2.0369 128.784 309.300 309.300 186.410  7.8267  182.974  7.8267  0.11   -0.14  0.05  0.22   1.264633       4.073843 
1 1 1 1   7  26 o 63.013  2.6673 46.435  355.600 355.600 45.004   4.7247  34.839   4.7247  0.40   -0.03  -0.04 0.01   8.065979       5.334550 
1 1 1 1   7  27 o 194.845 2.4540 189.389 6.8000  6.8000  424.792  13.458  337.982  13.458  5.17   0.61   -0.72 -0.17  22.27666       4.908079 
1 1 1 1   7  28 o 173.666 2.2795 169.438 199.200 199.200 277.277  11.167  327.673  11.167  -4.34  -1.51  -1.00 -0.79  -14.50963      4.558902 
1 1 1 1   7  29 o 208.027 2.5388 202.767 178.300 178.300 430.614  14.938  436.293  14.938  -0.04  0.00   -0.01 0.00   -1.365005      5.077560 
1 1 1 1   7  30 o 101.989 2.1690 95.917  7.2000  7.2000  109.002  6.2519  99.409   6.2519  1.07   0.13   -0.66 -0.17  4.702713       4.337961 
1 1 1 1   7  31 o 65.468  3.8401 59.642  185.400 185.400 43.143   7.1109  42.952   7.1109  -0.01  -0.00  -0.12 -0.02  0.1457977      7.680298 
1 1 1 1   7  32 o 56.329  4.5603 43.119  287.300 287.300 21.524   6.9200  44.336   6.9200  0.13   -0.42  0.01  0.01   -20.24911      9.120687 
1 1 1 1   7  33 o 200.257 2.9576 195.174 120.900 120.900 407.277  16.751  396.873  16.751  -0.08  0.13   0.03  0.05   2.597626       5.915215 
1 1 1 1   7  34 o 81.644  3.6162 75.210  344.200 344.200 55.837   8.2563  79.031   8.2563  1.88   -0.53  -0.35 0.21   -14.20422      7.232321 
1 1 1 1   7  35 o 187.184 3.1310 182.453 171.600 171.600 316.792  16.513  387.997  16.513  -0.66  0.10   -0.02 0.01   -19.01987      6.261985 
1 1 1 1   7  36 o 104.290 4.0314 99.879  200.300 200.300 114.156  11.883  104.754  11.883  -0.50  -0.18  -0.28 -0.24  4.507469       8.062784 
1 1 1 1   7  37 o 89.968  4.4861 81.635  99.500  99.500  77.838   11.406  85.522   11.406  -0.05  0.28   0.13  0.04   -4.270180      8.972219 
1 1 1 1   7  38 o 88.559  8.2990 84.653  0.0000  0.0000  79.795   14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   7  39 o 176.613 3.9122 172.133 91.100  91.100  297.130  19.519  332.732  19.519  -0.01  0.31   0.02  0.00   -10.07915      7.824438 
1 1 1 1   7  40 o 117.824 8.1819 114.322 0.0000  0.0000  142.122  19.281  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   7  41 o 161.768 7.9064 157.672 0.0000  0.0000  268.496  25.580  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   7  42 o 124.009 8.0817 120.871 0.0000  0.0000  158.492  20.044  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   7  43 o 122.901 8.6594 119.789 0.0000  0.0000  156.869  21.285  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   7  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   7  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   7  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   7  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   8  0  o 147.631 2.0668 134.409 208.000 208.000 273.173  8.4472  169.039  8.4472  -7.13  -3.79  -0.47 -0.69  35.26839       4.133677 
1 1 1 1   8  1  o 120.995 1.3973 65.685  63.700  63.700  135.918  4.7724  157.299  4.7724  0.96   1.95   0.50  -0.65  -8.835236      2.794625 
1 1 1 1   8  2  o 375.708 3.3606 366.491 310.200 310.200 1459.02  35.698  1366.53  35.698  1.18   -1.40  0.09  0.50   12.30869       6.721235 
1 1 1 1   8  3  o 296.689 3.6822 288.978 56.800  56.800  919.739  30.877  842.807  30.877  0.60   0.92   0.07  -0.17  12.96497       7.364394 
1 1 1 1   8  4  o 584.456 7.4001 569.682 170.100 170.100 3301.17  122.269 3551.58  122.269 -1.01  0.18   -0.14 0.05   -21.42224      14.80024 
1 1 1 1   8  5  o 247.022 3.3766 237.418 299.800 299.800 584.572  23.576  637.069  23.576  1.16   -2.02  0.56  0.96   -10.62590      6.753288 
1 1 1 1   8  6  o 826.315 16.700 805.401 0.0000  0.0000  6874.08  275.988 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   8  7  o 695.710 8.6461 678.136 357.500 357.500 4727.17  170.089 4990.22  170.089 1.17   -0.05  -0.33 0.03   -18.90552      17.29229 
1 1 1 1   8  8  o 464.198 6.9600 452.208 108.700 108.700 2231.91  91.344  2089.31  91.344  -0.35  1.02   0.23  0.18   15.35980       13.92002 
1 1 1 1   8  9  o 606.341 7.6194 591.219 259.500 259.500 3722.48  130.669 3652.75  130.669 -0.07  -0.40  0.33  -0.13  5.749634       15.23889 
1 1 1 1   8  10 o 140.636 1.7880 116.096 352.400 352.400 202.016  7.1109  193.664  7.1109  0.40   -0.05  -0.30 0.08   2.969284       3.575900 
1 1 1 1   8  11 o 700.653 7.0969 683.031 318.800 318.800 5071.97  140.595 4775.70  140.595 1.15   -1.01  -0.04 0.33   21.14246       14.19386 
1 1 1 1   8  12 o 266.625 3.0205 258.745 290.700 290.700 740.344  22.764  682.741  22.764  0.77   -2.02  0.68  0.60   10.80225       6.040981 
1 1 1 1   8  13 o 293.292 2.7833 283.863 224.800 224.800 804.294  23.051  918.736  23.051  -2.77  -2.75  -0.01 -0.86  -19.50998      5.566612 
1 1 1 1   8  14 o 316.657 2.9638 307.748 252.700 252.700 1081.24  26.487  928.090  26.487  -1.24  -4.00  0.55  -0.38  24.18179       5.927567 
1 1 1 1   8  15 o 171.011 1.8585 158.167 64.500  64.500  313.786  8.9721  271.980  8.9721  1.64   3.43   1.04  -1.28  12.22328       3.716968 
1 1 1 1   8  16 o 329.894 3.2939 321.489 344.700 344.700 1080.62  30.734  1097.65  30.734  0.12   -0.03  -0.05 0.03   -2.582245      6.587858 
1 1 1 1   8  17 o 182.517 2.1548 172.774 40.200  40.200  343.804  11.120  322.853  11.120  0.43   0.36   -0.03 -0.17  5.739426       4.309589 
1 1 1 1   8  18 o 212.046 2.3752 198.376 296.900 296.900 420.545  14.222  480.152  14.222  1.25   -2.46  0.44  0.60   -14.05530      4.750337 
1 1 1 1   8  19 o 478.436 4.6382 466.315 220.800 220.800 2406.63  62.709  2183.04  62.709  -1.72  -1.49  -0.05 -0.33  23.36652       9.276472 
1 1 1 1   8  20 o 83.929  1.6503 73.396  147.900 147.900 74.306   3.9134  66.718   3.9134  -1.47  0.92   -0.66 1.36   4.520561       3.300632 
1 1 1 1   8  21 o 102.067 1.6627 88.585  33.000  33.000  91.678   4.7724  117.544  4.7724  5.07   3.30   -0.95 -2.14  -12.67126      3.325426 
1 1 1 1   8  22 o 316.902 3.3655 308.802 82.700  82.700  985.455  30.162  1026.50  30.162  0.06   0.49   0.11  -0.03  -6.475586      6.731042 
1 1 1 1   8  23 o 188.536 2.2468 180.498 118.200 118.200 347.193  11.979  364.373  11.979  -0.35  0.64   0.18  0.27   -4.556335      4.493629 
1 1 1 1   8  24 o 113.032 2.0451 106.122 162.200 162.200 126.803  6.5382  128.903  6.5382  -0.43  0.14   -2.24 1.60   -0.9288864     4.090287 
1 1 1 1   8  25 o 239.836 2.6830 233.508 171.100 171.100 504.396  18.087  652.436  18.087  -9.41  1.47   -1.33 0.43   -30.86276      5.365946 
1 1 1 1   8  26 o 169.752 2.5993 164.076 200.900 200.900 253.988  12.408  325.383  12.408  -6.49  -2.47  -1.16 -1.04  -21.02933      5.198560 
1 1 1 1   8  27 o 104.578 1.9366 97.587  221.300 221.300 106.568  5.7269  112.390  5.7269  -0.11  -0.10  -0.00 -0.04  -2.783730      3.873273 
1 1 1 1   8  28 f 57.258  3.2178 50.270  118.300 118.300 44.288   5.0110  23.146   5.0110  -1.63  3.02   0.35  0.54   18.46194       6.435570 
1 1 1 1   8  29 o 64.997  3.1891 59.603  161.700 161.700 60.419   5.5360  27.489   5.5360  -4.98  1.65   -0.64 0.47   25.33169       6.378145 
1 1 1 1   8  30 o 71.681  2.9894 62.919  183.800 183.800 51.542   6.0610  51.494   6.0610  -0.01  -0.00  -0.71 -0.09  0.3328705E-01  5.978896 
1 1 1 1   8  31 o 169.579 2.6671 165.074 140.500 140.500 294.792  12.790  281.620  12.790  -0.43  0.36   -0.06 0.32   3.883698       5.334220 
1 1 1 1   8  32 o 151.684 2.5245 146.256 77.400  77.400  206.836  10.786  255.467  10.786  0.86   3.85   0.81  -0.38  -16.03029      5.049053 
1 1 1 1   8  33 o 114.606 3.3173 108.839 216.100 216.100 115.874  10.690  148.756  10.690  -1.01  -0.74  -0.05 -0.14  -14.34566      6.634645 
1 1 1 1   8  34 o 50.881  7.9257 33.630  0.0000  0.0000  26.153   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   8  35 o 164.108 3.1106 159.910 169.300 169.300 239.718  14.365  302.618  14.365  -1.15  0.22   -0.07 0.03   -19.16428      6.221293 
1 1 1 1   8  36 o 166.443 3.5075 162.225 256.600 256.600 278.088  16.513  278.852  16.513  -0.00  -0.00  0.01  -0.00  -0.2293854     7.015071 
1 1 1 1   8  37 o 93.032  7.5152 88.919  0.0000  0.0000  87.765   13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   8  38 o 62.558  12.144 58.525  0.0000  0.0000  41.997   14.651  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   8  39 o 31.834  13.808 15.557  0.0000  0.0000  -0.4295  16.274  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   8  40 o 118.961 8.1839 115.688 0.0000  0.0000  145.368  19.471  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   8  41 o 38.770  14.059 33.560  0.0000  0.0000  14.460   14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   8  42 o 126.118 8.4385 122.924 0.0000  0.0000  164.648  21.285  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   8  43 o 57.239  17.962 53.354  0.0000  0.0000  40.375   22.860  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   8  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   8  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   8  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   9  0  o 72.310  1.0370 49.828  22.500  22.500  44.097   2.0999  61.182   2.0999  1.76   0.73   -0.23 -0.23  -11.81380      2.074085 
1 1 1 1   9  1  o 206.061 1.9739 189.697 182.900 182.900 435.816  11.502  413.720  11.502  -0.68  -0.03  -0.25 -0.03  5.361588       3.947790 
1 1 1 1   9  2  o 282.408 2.8087 272.203 112.400 112.400 816.130  22.430  779.812  22.430  -0.47  1.15   0.52  0.52   6.430054       5.617304 
1 1 1 1   9  3  o 332.847 3.5950 324.684 125.100 125.100 1136.93  33.836  1080.66  33.836  -0.80  1.15   0.23  0.64   8.452332       7.189996 
1 1 1 1   9  4  o 370.558 4.8284 359.599 296.300 296.300 1270.13  50.492  1483.65  50.492  2.46   -4.99  0.79  1.04   -28.81027      9.656871 
1 1 1 1   9  5  o 55.555  2.5546 5.8067  232.200 232.200 29.064   4.0088  32.739   4.0088  -0.20  -0.26  0.05  -0.20  -3.307327      5.109262 
1 1 1 1   9  6  o 334.380 4.4759 325.624 356.100 356.100 1115.03  42.331  1123.62  42.331  0.10   -0.01  -0.21 0.03   -1.284546      8.951753 
1 1 1 1   9  7  o 88.099  1.8718 82.154  305.500 305.500 95.496   4.5815  61.612   4.5815  4.23   -5.93  0.79  2.30   19.23064       3.743667 
1 1 1 1   9  8  o 643.110 8.0038 627.232 291.700 291.700 4247.21  145.558 4055.26  145.558 0.47   -1.19  0.41  0.39   14.92328       16.00756 
1 1 1 1   9  9  o 119.847 2.7736 101.283 110.300 110.300 142.504  9.4016  144.890  9.4016  -0.09  0.24   1.07  0.91   -0.9955215     5.547180 
1 1 1 1   9  10 o 141.375 2.5991 91.973  160.500 160.500 180.922  10.356  219.913  10.356  -5.05  1.79   -2.39 1.93   -13.78978      5.198285 
1 1 1 1   9  11 o 93.005  1.9146 76.342  126.700 126.700 96.880   5.0110  76.740   5.0110  -1.50  2.01   0.26  0.89   10.82713       3.829245 
1 1 1 1   9  12 o 303.205 3.3444 293.850 214.800 214.800 860.227  28.634  981.684  28.634  -4.17  -2.90  -0.55 -1.49  -20.02896      6.688792 
1 1 1 1   9  13 o 155.758 2.4070 149.664 126.800 126.800 254.656  10.595  231.032  10.595  -1.80  2.41   0.86  2.93   7.583359       4.814048 
1 1 1 1   9  14 o 289.706 3.3939 278.223 322.400 322.400 748.839  27.680  936.394  27.680  3.33   -2.57  -0.11 0.41   -32.37009      6.787786 
1 1 1 1   9  15 o 352.987 3.2815 344.054 168.000 168.000 1302.20  32.739  1193.20  32.739  -1.80  0.38   -0.32 0.14   15.43991       6.562958 
1 1 1 1   9  16 o 386.443 3.5951 375.485 18.100  18.100  1396.45  39.229  1597.04  39.229  6.24   2.04   -1.37 -1.01  -25.95261      7.190238 
1 1 1 1   9  17 o 147.806 1.7964 137.748 102.900 102.900 201.825  7.4927  235.900  7.4927  -0.44  1.94   0.45  0.22   -11.52693      3.592703 
1 1 1 1   9  18 o 419.552 3.8873 408.723 205.800 205.800 1833.94  46.101  1693.63  46.101  -1.72  -0.83  -0.18 -0.23  16.72125       7.774506 
1 1 1 1   9  19 o 262.719 2.6484 255.342 336.200 336.200 724.738  19.662  657.590  19.662  2.49   -1.10  -0.44 0.49   12.77939       5.296799 
1 1 1 1   9  20 o 218.460 2.5114 211.787 10.100  10.100  495.137  15.510  460.490  15.510  1.95   0.35   -0.81 -0.30  7.929977       5.022831 
1 1 1 1   9  21 o 354.903 3.3194 345.566 170.200 170.200 1226.65  33.311  1297.14  33.311  -1.73  0.30   -0.55 0.19   -9.930664      6.638891 
1 1 1 1   9  22 o 216.025 2.3910 210.906 173.400 173.400 451.995  14.604  482.443  14.604  -1.99  0.23   -1.04 0.24   -7.047333      4.782042 
1 1 1 1   9  23 o 132.974 1.8024 121.848 346.800 346.800 181.924  6.7768  171.998  6.7768  0.82   -0.19  -0.50 0.25   3.732559       3.604735 
1 1 1 1   9  24 o 77.554  3.4867 66.729  2.0000  2.0000  56.410   7.6359  64.332   7.6359  0.20   0.01   -0.03 -0.00  -5.107536      6.973404 
1 1 1 1   9  25 f 62.893  2.3348 55.297  95.900  95.900  40.756   4.1520  38.466   4.1520  -0.02  0.22   0.18  0.04   1.821152       4.669569 
1 1 1 1   9  26 o 114.146 2.0746 109.651 335.700 335.700 104.277  6.5859  159.494  6.5859  7.79   -3.52  -1.04 1.18   -24.18687      4.149222 
1 1 1 1   9  27 f 121.590 2.0188 117.367 326.300 326.300 134.439  6.9200  162.214  6.9200  2.98   -1.99  -0.47 1.13   -11.42177      4.037676 
1 1 1 1   9  28 o 75.347  2.7096 68.378  168.900 168.900 57.078   5.7746  56.696   5.7746  -0.04  0.01   -0.31 0.13   0.2533493      5.419289 
1 1 1 1   9  29 o 211.485 2.6969 206.402 190.600 190.600 454.238  16.131  442.259  16.131  -0.63  -0.12  -0.73 -0.29  2.832062       5.393732 
1 1 1 1   9  30 o 188.355 2.8185 183.440 133.600 133.600 330.155  14.985  381.984  14.985  -1.78  1.86   0.03  0.57   -13.75815      5.636938 
1 1 1 1   9  31 o 232.339 2.9871 226.387 86.900  86.900  516.995  19.615  566.008  19.615  0.06   1.13   0.20  -0.02  -10.54765      5.974184 
1 1 1 1   9  32 o 39.495  8.3531 23.939  0.0000  0.0000  16.369   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   9  33 o 24.327  10.537 11.440  0.0000  0.0000  -1.0977  9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   9  34 o 54.749  7.1915 48.009  0.0000  0.0000  30.257   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   9  35 o 258.595 4.1433 252.095 197.200 197.200 670.189  30.305  677.014  30.305  -0.09  -0.03  -0.13 -0.09  -1.319519      8.286683 
1 1 1 1   9  36 o 73.441  6.4658 67.147  0.0000  0.0000  54.501   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   9  37 o 141.914 6.2550 138.320 0.0000  0.0000  203.639  17.753  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   9  38 o 107.376 6.3780 104.537 0.0000  0.0000  116.924  13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   9  39 o 27.496  12.471 20.835  0.0000  0.0000  -6.5859  14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   9  40 o 99.270  9.6150 95.219  0.0000  0.0000  102.607  19.090  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   9  41 o 80.120  11.258 77.824  0.0000  0.0000  68.198   18.040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   9  42 o 31.426  13.182 27.625  0.0000  0.0000  4.1997   13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   9  43 o 44.656  16.969 41.878  0.0000  0.0000  21.237   20.951  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   9  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   9  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   9  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   10 0  o 314.982 3.1968 305.167 144.000 144.000 1083.10  28.396  906.232  28.396  -8.80  6.40   -1.10 3.41   28.07547       6.393636 
1 1 1 1   10 1  o 188.537 1.8709 166.456 322.900 322.900 346.286  9.9743  364.898  9.9743  0.62   -0.47  -0.12 0.41   -4.935989      3.741826 
1 1 1 1   10 2  o 463.291 4.1574 451.549 317.300 317.300 2224.47  54.453  2073.71  54.453  0.30   -0.28  -0.00 0.02   16.27057       8.314868 
1 1 1 1   10 3  o 259.131 2.8723 247.891 12.500  12.500  728.317  20.999  617.550  20.999  3.47   0.77   -0.55 -0.26  21.37289       5.744655 
1 1 1 1   10 4  o 253.779 3.1382 247.117 311.500 311.500 649.047  22.526  639.741  22.526  0.45   -0.51  0.39  3.24   1.833511       6.276488 
1 1 1 1   10 5  o 256.304 3.5938 246.898 336.100 336.100 722.208  25.962  595.596  25.962  2.71   -1.20  -0.26 0.28   24.69955       7.187522 
1 1 1 1   10 6  o 358.908 4.7701 348.781 312.800 312.800 1376.22  48.344  1206.13  48.344  2.72   -2.94  0.08  1.03   23.69528       9.540232 
1 1 1 1   10 7  o 101.890 2.0040 69.858  83.900  83.900  102.130  5.7746  105.566  5.7746  0.02   0.21   0.27  -0.06  -1.686195      4.007926 
1 1 1 1   10 8  o 72.299  4.2515 63.449  58.700  58.700  83.422   7.8267  28.444   7.8267  2.24   3.69   0.19  -0.36  38.02140       8.502913 
1 1 1 1   10 9  o 317.956 5.9798 309.931 183.700 183.700 1098.04  53.642  932.051  53.642  -0.53  -0.03  -0.02 -0.00  26.10178       11.95967 
1 1 1 1   10 10 o 361.202 6.2644 352.651 98.000  98.000  1318.19  63.998  1298.43  63.998  -0.04  0.32   0.69  0.20   2.735016       12.52883 
1 1 1 1   10 11 o 212.578 3.1863 202.190 315.500 315.500 428.467  19.137  476.668  19.137  1.20   -1.18  -0.01 0.52   -11.33731      6.372519 
1 1 1 1   10 12 o 344.621 3.3835 337.062 350.000 350.000 1171.82  32.977  1205.84  32.977  1.11   -0.19  -1.22 0.44   -4.936920      6.766949 
1 1 1 1   10 13 o 116.116 1.7170 107.630 153.800 153.800 143.124  5.6314  126.851  5.6314  -1.47  0.72   -0.55 0.72   7.007584       3.434031 
1 1 1 1   10 14 o 385.303 4.0939 374.527 38.200  38.200  1334.94  44.431  1646.86  44.431  7.40   5.83   -0.39 -1.60  -40.47781      8.187812 
1 1 1 1   10 15 o 195.863 2.2314 183.392 138.800 138.800 377.402  12.361  390.288  12.361  -0.39  0.34   -0.04 0.31   -3.289413      4.462887 
1 1 1 1   10 16 o 121.244 1.8117 103.157 123.400 123.400 125.037  6.1564  170.852  6.1564  -3.02  4.59   0.36  0.84   -18.89382      3.623366 
1 1 1 1   10 17 o 295.272 3.1235 288.945 159.300 159.300 826.199  26.057  920.788  26.057  -6.31  2.39   -2.30 2.03   -16.01733      6.247021 
1 1 1 1   10 18 o 134.619 2.0604 125.454 23.000  23.000  209.604  7.7790  155.103  7.7790  10.01  4.24   -2.36 -2.43  20.24269       4.120886 
1 1 1 1   10 19 o 56.638  2.3899 47.407  162.500 162.500 29.398   3.8179  34.934   3.8179  -1.20  0.38   -0.72 0.51   -4.887157      4.779876 
1 1 1 1   10 20 o 413.833 4.2122 403.387 242.600 242.600 1689.77  49.299  1745.36  49.299  -0.42  -0.81  0.27  -0.38  -6.717529      8.424439 
1 1 1 1   10 21 o 47.075  4.8941 42.227  166.600 166.600 41.329   5.5837  9.1630   5.5837  -4.64  1.10   -0.54 0.27   34.31564       9.788250 
1 1 1 1   10 22 o 61.768  2.0949 52.110  11.500  11.500  32.500   3.6270  44.336   3.6270  1.99   0.40   -0.49 -0.21  -9.580677      4.189815 
1 1 1 1   10 23 o 203.622 2.2457 199.996 344.600 344.600 412.766  12.933  417.395  12.933  0.50   -0.14  -2.24 1.34   -1.136734      4.491308 
1 1 1 1   10 24 o 76.026  1.9400 63.258  238.300 238.300 64.523   4.1520  51.542   4.1520  -0.87  -1.41  0.20  -0.41  8.537125       3.879999 
1 1 1 1   10 25 o 89.562  2.0936 82.042  167.000 167.000 84.853   5.2974  75.881   5.2974  -0.73  0.17   -0.26 0.13   5.008873       4.187258 
1 1 1 1   10 26 o 116.606 2.3462 108.291 176.200 176.200 129.666  7.7313  142.838  7.7313  -0.21  0.01   -0.02 0.00   -5.648003      4.692428 
1 1 1 1   10 27 o 60.809  3.6744 47.840  119.800 119.800 33.789   6.2996  40.613   6.2996  -0.13  0.22   0.02  0.04   -5.611500      7.348844 
1 1 1 1   10 28 o 220.592 2.7552 215.086 247.300 247.300 468.794  17.181  506.973  17.181  -0.28  -0.68  0.08  -0.08  -8.653824      5.510428 
1 1 1 1   10 29 o 112.532 2.8367 108.006 160.200 160.200 120.503  9.0199  133.532  9.0199  -0.67  0.24   -0.19 0.16   -5.788857      5.673328 
1 1 1 1   10 30 o 193.570 3.0177 188.686 176.400 176.400 361.271  16.513  390.431  16.513  -0.42  0.03   -0.06 0.01   -7.532013      6.035423 
1 1 1 1   10 31 o 259.075 3.3050 252.622 193.100 193.100 640.887  24.196  706.985  24.196  -2.11  -0.49  -0.50 -0.24  -12.75653      6.609988 
1 1 1 1   10 32 o 217.327 3.3756 211.900 110.000 110.000 441.973  20.712  507.641  20.712  -0.39  1.08   0.10  0.08   -15.10822      6.751292 
1 1 1 1   10 33 o 19.685  9.0994 9.2734  0.0000  0.0000  -6.8245  8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   10 34 o 122.422 3.9217 118.699 29.000  29.000  140.404  13.554  161.737  13.554  0.68   0.37   -0.11 -0.17  -8.712723      7.843424 
1 1 1 1   10 35 o 108.038 5.9193 104.320 0.0000  0.0000  117.783  12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   10 36 o 42.678  11.247 33.725  0.0000  0.0000  19.567   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   10 37 o 37.833  12.436 20.265  0.0000  0.0000  14.699   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   10 38 f 118.487 7.7334 115.485 0.0000  0.0000  143.840  18.326  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   10 39 o 92.432  8.5966 89.361  0.0000  0.0000  88.290   15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   10 40 o 80.771  11.492 78.292  0.0000  0.0000  69.486   18.565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   10 41 f 111.371 7.8632 108.550 0.0000  0.0000  128.712  17.515  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   10 42 o 96.100  8.2189 93.314  0.0000  0.0000  96.594   15.797  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   10 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   10 44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   10 45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   11 0  o 531.755 4.7343 518.211 144.600 144.600 2816.34  71.204  2847.74  71.204  -0.22  0.15   -0.10 0.28   -2.952698      9.468574 
1 1 1 1   11 1  o 189.767 1.8614 182.868 115.400 115.400 336.503  9.9743  384.704  9.9743  -2.36  4.96   2.01  2.47   -12.70016      3.722877 
1 1 1 1   11 2  o 420.446 3.8063 407.564 347.000 347.000 1995.44  45.004  1557.19  45.004  15.90  -3.67  -2.48 1.21   52.11734       7.612517 
1 1 1 1   11 3  o 346.885 3.7473 338.252 313.900 313.900 1249.70  36.748  1160.12  36.748  1.49   -1.55  0.03  0.77   12.91180       7.494689 
1 1 1 1   11 4  o 504.570 5.9910 491.578 46.000  46.000  2711.73  85.378  2398.28  85.378  2.06   2.13   0.02  -0.45  31.06128       11.98197 
1 1 1 1   11 5  o 130.389 2.2311 116.944 73.200  73.200  183.976  8.2085  156.726  8.2085  0.36   1.20   0.22  -0.15  10.44964       4.462259 
1 1 1 1   11 6  o 249.570 3.5900 241.680 321.400 321.400 620.318  25.341  626.665  25.341  0.24   -0.19  -0.33 1.45   -1.271637      7.180088 
1 1 1 1   11 7  o 402.563 7.9429 392.439 144.100 144.100 1736.92  90.294  1524.69  90.294  -0.83  0.60   -0.04 0.11   26.35971       15.88577 
1 1 1 1   11 8  f 258.274 3.5556 249.499 9.6000  9.6000  644.227  25.962  691.761  25.962  2.08   0.35   -1.30 -0.45  -9.202072      7.111276 
1 1 1 1   11 9  o 320.669 4.3277 311.698 175.300 175.300 1141.89  39.086  923.795  39.086  -4.73  0.39   -0.62 0.10   34.00693       8.655309 
1 1 1 1   11 10 o 355.998 4.6971 347.030 258.100 258.100 1386.96  47.151  1157.88  47.151  -0.60  -2.85  0.27  -0.12  32.17374       9.394264 
1 1 1 1   11 11 o 233.778 3.3639 223.594 329.200 329.200 535.941  22.239  558.419  22.239  0.84   -0.50  -0.37 0.69   -4.807571      6.727809 
1 1 1 1   11 12 o 53.469  3.6482 22.380  329.500 329.500 32.118   5.4883  25.341   5.4883  1.15   -0.68  -0.45 0.81   6.337170       7.296405 
1 1 1 1   11 13 o 235.622 2.2778 223.584 223.000 223.000 541.668  15.176  569.492  15.176  -0.90  -0.84  -0.04 -0.55  -5.904190      4.555509 
1 1 1 1   11 14 o 303.114 3.0176 295.204 331.100 331.100 939.735  25.866  900.028  25.866  1.45   -0.80  -0.57 0.90   6.549713       6.035197 
1 1 1 1   11 15 o 189.428 2.1977 183.569 173.400 173.400 299.946  11.645  423.504  11.645  -15.67 1.80   -2.81 0.66   -32.61334      4.395432 
1 1 1 1   11 16 o 162.103 2.0819 148.629 124.000 124.000 258.951  9.5448  266.969  9.5448  -0.04  0.07   0.00  0.01   -2.473007      4.163890 
1 1 1 1   11 17 o 85.913  2.0070 64.680  165.700 165.700 68.723   4.8679  79.174   4.8679  -1.54  0.39   -0.69 0.38   -6.082672      4.014043 
1 1 1 1   11 18 o 200.116 2.2455 194.056 312.800 312.800 378.595  12.695  423.647  12.695  2.58   -2.79  0.11  1.43   -11.25635      4.490942 
1 1 1 1   11 19 o 148.061 2.0686 143.427 179.000 179.000 238.907  8.6381  200.727  8.6381  -3.91  0.07   -1.09 0.04   12.89310       4.137099 
1 1 1 1   11 20 o 93.199  2.0754 85.900  315.600 315.600 76.693   5.4405  97.834   5.4405  2.60   -2.55  -0.02 1.22   -11.34226      4.150780 
1 1 1 1   11 21 o 313.780 3.7186 305.569 20.700  20.700  913.439  32.930  1064.58  32.930  5.43   2.05   -0.93 -0.82  -24.08408      7.437147 
1 1 1 1   11 22 o 44.234  3.8822 31.564  252.500 252.500 22.526   4.8201  16.942   4.8201  -0.08  -0.26  0.04  -0.02  6.311546       7.764345 
1 1 1 1   11 23 o 181.940 3.3213 177.495 271.200 271.200 342.277  17.085  321.803  17.085  0.01   -0.68  0.28  0.01   5.626480       6.642517 
1 1 1 1   11 24 o 143.937 2.4627 138.798 137.100 137.100 200.727  10.022  214.424  10.022  -0.32  0.30   -0.01 0.12   -4.757889      4.925452 
1 1 1 1   11 25 f 63.873  2.9197 59.181  198.700 198.700 31.402   5.1542  51.637   5.1542  -3.41  -1.15  -0.69 -0.53  -15.84011      5.839478 
1 1 1 1   11 26 o 144.546 2.4515 140.066 67.800  67.800  212.229  10.022  206.407  10.022  0.09   0.23   0.15  -0.15  2.014008       4.903064 
1 1 1 1   11 27 o 207.327 2.8740 201.748 53.500  53.500  445.170  16.847  416.822  16.847  0.90   1.21   0.24  -0.78  6.836578       5.748032 
1 1 1 1   11 28 o 110.350 2.5773 104.927 193.400 193.400 94.732   7.8745  152.717  7.8745  -1.64  -0.39  -0.05 -0.03  -26.27306      5.154514 
1 1 1 1   11 29 o 105.180 3.3534 98.629  5.6000  5.6000  93.873   9.8789  129.619  9.8789  0.69   0.07   -0.03 -0.01  -16.99240      6.706773 
1 1 1 1   11 30 o 174.834 4.0298 170.378 115.100 115.100 277.468  19.853  338.602  19.853  -0.92  1.97   0.26  0.32   -17.48358      8.059696 
1 1 1 1   11 31 o 115.813 3.7662 111.855 227.100 227.100 144.652  12.313  125.323  12.313  -0.62  -0.67  0.02  -0.29  8.344574       7.532332 
1 1 1 1   11 32 o 91.646  3.6336 86.442  268.600 268.600 90.389   9.4016  78.697   9.4016  -0.01  -0.49  0.14  -0.01  6.379105       7.267145 
1 1 1 1   11 33 o 24.349  10.325 11.746  0.0000  0.0000  0.5250   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   11 34 o 185.470 3.6072 180.781 317.500 317.500 288.969  18.708  408.995  18.708  2.75   -2.51  -0.03 0.31   -32.35724      7.214362 
1 1 1 1   11 35 o 163.000 3.5016 158.846 267.500 267.500 233.275  16.035  304.480  16.035  -0.06  -1.32  0.08  -0.01  -21.84183      7.003270 
1 1 1 1   11 36 o 87.767  6.4979 83.259  0.0000  0.0000  78.220   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   11 37 o 146.733 6.3748 143.017 0.0000  0.0000  219.006  18.708  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   11 38 o 118.286 6.4151 115.293 0.0000  0.0000  142.647  15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   11 39 o 42.420  12.879 37.532  0.0000  0.0000  19.853   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   11 40 o 34.259  13.738 28.718  0.0000  0.0000  8.5426   14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   11 41 o 26.965  11.784 18.612  0.0000  0.0000  -0.2863  12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   11 42 o 52.017  13.673 43.332  0.0000  0.0000  31.784   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   11 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   11 44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   12 0  o 375.546 3.4003 366.020 56.200  56.200  1488.18  36.079  1337.47  36.079  1.37   2.04   0.14  -0.35  20.06577       6.800577 
1 1 1 1   12 1  o 399.121 3.6934 389.177 348.600 348.600 1666.81  41.663  1524.64  41.663  2.32   -0.47  -0.45 0.19   17.81046       7.386813 
1 1 1 1   12 2  o 214.487 2.5096 205.865 69.300  69.300  464.976  15.224  455.669  15.224  0.09   0.25   0.23  -0.20  2.169403       5.019138 
1 1 1 1   12 3  o 233.973 2.7766 222.232 96.200  96.200  554.983  18.374  540.714  18.374  -0.07  0.68   1.05  0.23   3.049377       5.553233 
1 1 1 1   12 4  o 264.607 3.4051 256.198 22.500  22.500  700.924  25.485  700.971  25.485  0.00   0.00   -0.41 -0.41  -0.9033203E-02 6.810255 
1 1 1 1   12 5  o 466.894 6.0051 454.621 151.900 151.900 2301.97  79.222  2076.52  79.222  -3.29  1.76   -0.58 0.87   24.14349       12.01015 
1 1 1 1   12 6  o 502.105 6.5461 489.680 216.100 216.100 2626.02  92.919  2440.66  92.919  -1.69  -1.23  -0.20 -0.62  18.45828       13.09224 
1 1 1 1   12 7  o 140.513 2.3932 133.303 203.400 203.400 233.753  9.4016  164.410  9.4016  -8.55  -3.70  -1.29 -1.38  24.67500       4.786318 
1 1 1 1   12 8  o 242.651 3.5478 236.590 156.200 156.200 570.112  24.339  609.437  24.339  -0.48  0.21   -0.06 0.06   -8.103119      7.095656 
1 1 1 1   12 9  o 445.148 7.6118 433.746 314.500 314.500 2265.27  95.210  1740.83  95.210  2.46   -2.50  0.00  0.23   58.90622       15.22351 
1 1 1 1   12 10 o 244.684 3.3872 237.626 21.800  21.800  681.023  23.289  523.247  23.289  10.64  4.26   -1.74 -1.66  32.24078       6.774341 
1 1 1 1   12 11 o 198.659 2.8711 194.147 2.9000  2.9000  401.837  16.131  388.426  16.131  1.08   0.05   -1.60 -0.16  3.375244       5.742207 
1 1 1 1   12 12 o 43.410  4.0049 28.385  21.100  21.100  23.480   4.8201  14.794   4.8201  1.02   0.39   -0.21 -0.19  10.00440       8.009874 
1 1 1 1   12 13 o 453.735 5.0765 442.290 72.500  72.500  2100.05  65.143  2033.86  65.143  0.11   0.34   0.07  -0.05  7.294220       10.15301 
1 1 1 1   12 14 o 210.901 2.1782 204.851 202.300 202.300 467.839  12.981  422.978  12.981  -3.16  -1.30  -0.90 -0.89  10.63548       4.356393 
1 1 1 1   12 15 o 96.189  1.6682 87.399  180.500 180.500 97.548   4.5338  87.717   4.5338  -0.94  -0.01  -0.35 -0.01  5.110336       3.336417 
1 1 1 1   12 16 o 395.320 3.7352 385.068 1.2000  1.2000  1537.62  41.759  1596.61  41.759  1.13   0.02   -0.49 -0.02  -7.460663      7.470337 
1 1 1 1   12 17 o 26.821  4.1421 1.9858  262.500 262.500 10.022   3.1498  4.9156   3.1498  -0.09  -0.70  0.13  -0.03  9.587080       8.284227 
1 1 1 1   12 18 o 102.278 2.0872 95.537  90.200  90.200  115.922  6.0132  94.064   6.0132  -0.01  1.78   0.33  0.00   10.68537       4.174346 
1 1 1 1   12 19 o 206.389 2.5592 201.031 266.000 266.000 434.432  14.938  418.827  14.938  -0.03  -0.42  0.18  -0.03  3.780670       5.118405 
1 1 1 1   12 20 o 153.941 2.3130 148.872 212.800 212.800 232.893  10.070  241.723  10.070  -0.17  -0.11  -0.03 -0.06  -2.867645      4.626003 
1 1 1 1   12 21 o 191.498 2.2579 186.729 322.500 322.500 348.577  12.217  386.326  12.217  0.86   -0.66  -0.04 0.16   -9.856445      4.515753 
1 1 1 1   12 22 o 84.297  2.4622 75.899  127.700 127.700 70.202   5.8701  72.159   5.8701  -0.10  0.13   0.07  0.29   -1.160583      4.924303 
1 1 1 1   12 23 o 308.011 3.4309 300.051 268.100 268.100 882.800  29.828  1023.73  29.828  -0.13  -3.94  0.60  -0.04  -22.87729      6.861744 
1 1 1 1   12 24 o 294.803 4.4777 287.250 151.600 151.600 844.859  37.320  904.133  37.320  -0.77  0.42   -0.12 0.18   -10.05304      8.955431 
1 1 1 1   12 25 o 64.790  3.4399 57.716  238.900 238.900 40.375   6.2996  43.906   6.2996  -0.17  -0.29  0.15  -0.28  -2.725422      6.879852 
1 1 1 1   12 26 o 143.607 2.5263 138.614 349.000 349.000 209.031  10.261  204.211  10.261  0.10   -0.02  -0.05 0.02   1.678253       5.052533 
1 1 1 1   12 27 o 118.407 2.6901 112.856 89.000  89.000  119.119  8.9244  163.694  8.9244  0.05   2.70   0.32  -0.01  -18.82242      5.380280 
1 1 1 1   12 28 f 67.112  4.2786 57.125  199.900 199.900 51.637   8.0654  39.372   8.0654  -0.44  -0.16  -0.06 -0.05  9.137833       8.557235 
1 1 1 1   12 29 o 150.005 2.9110 146.012 78.500  78.500  205.834  12.313  246.495  12.313  0.52   2.55   0.64  -0.27  -13.55318      5.821919 
1 1 1 1   12 30 o 54.210  7.2189 27.879  0.0000  0.0000  29.684   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   12 31 o 116.925 3.3365 113.969 17.600  17.600  144.174  11.024  130.764  11.024  0.15   0.05   -0.01 -0.01  5.734634       6.672943 
1 1 1 1   12 32 o 71.139  5.2662 64.932  0.0000  0.0000  50.969   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   12 33 o 94.251  4.8609 91.452  0.0000  0.0000  89.435   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   12 34 o 83.647  5.9622 78.481  0.0000  0.0000  70.823   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   12 35 o 124.187 5.9181 121.042 0.0000  0.0000  156.344  14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   12 36 o 99.988  7.7083 94.929  0.0000  0.0000  102.559  15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   12 37 o 33.637  13.023 27.989  0.0000  0.0000  9.0199   12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   12 38 o 74.013  8.8339 69.044  0.0000  0.0000  57.173   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   12 39 o 98.645  8.6116 94.922  0.0000  0.0000  101.796  16.990  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   12 40 o 105.290 7.8414 102.626 0.0000  0.0000  115.492  16.513  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   12 41 o 65.143  13.317 62.062  0.0000  0.0000  49.347   16.751  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   12 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   13 0  o 251.758 2.4130 243.965 245.000 245.000 624.374  17.181  644.323  17.181  -0.16  -0.35  0.08  -0.10  -3.961868      4.825934 
1 1 1 1   13 1  o 78.877  1.4041 71.890  205.200 205.200 72.684   3.1021  52.592   3.1021  -6.49  -3.06  -1.90 -2.31  12.73613       2.808240 
1 1 1 1   13 2  o 210.631 2.4833 203.127 157.400 157.400 441.591  14.794  446.459  14.794  -0.16  0.07   -0.21 0.21   -1.155563      4.966697 
1 1 1 1   13 3  o 105.274 1.9086 100.847 21.500  21.500  106.138  5.6792  115.731  5.6792  2.17   0.85   -2.14 -1.99  -4.555977      3.817261 
1 1 1 1   13 4  o 48.500  2.1936 35.297  68.500  68.500  24.673   3.0066  22.430   3.0066  0.05   0.12   0.03  -0.02  2.312412       4.387255 
1 1 1 1   13 5  o 168.559 2.6344 162.361 341.300 341.300 296.366  12.551  272.695  12.551  0.09   -0.03  -0.00 0.00   7.021637       5.268781 
1 1 1 1   13 6  o 115.080 3.9028 106.265 79.700  79.700  147.563  12.647  118.690  12.647  0.06   0.32   0.01  -0.01  12.54473       7.805540 
1 1 1 1   13 7  o 127.381 2.3987 122.511 180.000 180.000 156.535  8.6381  168.370  8.6381  -1.98  0.00   -2.40 0.00   -4.645752      4.797495 
1 1 1 1   13 8  o 148.619 3.0197 142.806 324.800 324.800 243.631  12.647  199.821  12.647  1.35   -0.95  -0.07 0.20   14.73926       6.039435 
1 1 1 1   13 9  o 51.046  3.7468 43.141  10.600  10.600  44.002   4.5815  13.267   4.5815  4.89   0.92   -0.53 -0.21  30.51335       7.493531 
1 1 1 1   13 10 o 273.648 3.8486 266.698 287.300 287.300 771.269  29.780  730.322  29.780  0.09   -0.28  0.03  0.02   7.481720       7.697268 
1 1 1 1   13 11 o 196.781 4.4724 191.335 319.400 319.400 367.475  24.864  410.284  24.864  1.07   -0.92  -0.07 0.46   -10.87720      8.944886 
1 1 1 1   13 12 o 168.102 2.8307 163.318 9.8000  9.8000  279.806  13.458  286.249  13.458  0.31   0.05   -0.38 -0.14  -1.916321      5.661360 
1 1 1 1   13 13 o 61.794  3.5782 50.067  339.200 339.200 37.129   6.2519  39.468   6.2519  0.25   -0.10  -0.31 0.27   -1.892143      7.156458 
1 1 1 1   13 14 f 139.586 2.6072 134.241 215.600 215.600 213.565  10.261  177.534  10.261  -1.97  -1.41  -0.16 -0.48  12.90660       5.214489 
1 1 1 1   13 15 o 57.393  2.5342 48.004  147.800 147.800 24.912   4.0088  42.188   4.0088  -2.79  1.76   -0.29 0.60   -15.05073      5.068462 
1 1 1 1   13 16 o 80.253  1.3672 63.173  108.200 108.200 62.232   3.1021  66.671   3.1021  -0.04  0.13   0.02  0.01   -2.765236      2.734451 
1 1 1 1   13 17 o 81.178  1.6604 73.345  165.500 165.500 55.074   3.7702  77.790   3.7702  -3.96  1.03   -0.83 0.46   -13.99184      3.320884 
1 1 1 1   13 18 o 100.013 1.7158 90.823  249.600 249.600 80.033   4.7724  122.412  4.7724  -2.10  -5.65  0.69  -0.59  -21.18677      3.431542 
1 1 1 1   13 19 o 193.528 2.1169 188.481 151.400 151.400 410.857  11.549  340.750  11.549  -2.78  1.51   -0.21 0.33   18.11278       4.233704 
1 1 1 1   13 20 o 75.989  2.2997 63.270  67.100  67.100  70.059   4.8679  46.770   4.8679  1.36   3.22   0.49  -0.51  15.32410       4.599440 
1 1 1 1   13 21 o 44.239  4.0102 28.373  6.7000  6.7000  16.465   4.9633  23.146   4.9633  1.20   0.14   -0.61 -0.15  -7.551418      8.020470 
1 1 1 1   13 22 o 143.668 2.3155 138.828 143.700 143.700 197.434  9.4016  216.238  9.4016  -0.71  0.52   -0.08 0.24   -6.544006      4.630908 
1 1 1 1   13 23 o 50.342  6.2539 38.610  265.000 265.000 39.181   8.3517  15.367   8.3517  -0.10  -1.19  0.12  -0.02  24.09614       12.50780 
1 1 1 1   13 24 o 104.474 3.0778 97.572  281.800 281.800 119.453  9.0676  99.886   9.0676  0.27   -1.30  0.33  0.14   9.364449       6.155676 
1 1 1 1   13 25 o 33.294  11.141 10.999  0.0000  0.0000  10.690   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   13 26 o 130.828 2.9030 127.476 13.800  13.800  166.080  10.738  177.247  10.738  0.29   0.07   -0.08 -0.04  -4.267975      5.806004 
1 1 1 1   13 27 o 86.798  3.6534 79.452  48.000  48.000  84.663   8.9244  67.243   8.9244  0.59   0.66   0.02  -0.18  10.03439       7.306895 
1 1 1 1   13 28 o 94.799  3.0879 87.563  329.100 329.100 82.563   8.2563  98.168   8.2563  0.53   -0.32  -0.05 0.10   -8.230980      6.175798 
1 1 1 1   13 29 o 58.556  5.3791 48.695  0.0000  0.0000  34.505   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   13 30 o 95.161  3.8249 91.938  293.400 293.400 82.897   10.261  99.934   10.261  0.03   -0.06  0.00  0.00   -8.951958      7.649713 
1 1 1 1   13 31 o 75.883  4.9999 72.899  0.0000  0.0000  57.985   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   13 32 o 71.127  7.0116 67.270  0.0000  0.0000  51.399   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   13 33 o 199.152 3.6444 194.118 322.900 322.900 388.760  20.521  412.479  20.521  0.13   -0.10  -0.00 0.02   -5.954956      7.288716 
1 1 1 1   13 34 o 86.365  5.6364 82.295  0.0000  0.0000  75.595   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   13 35 o 78.724  6.8200 76.654  0.0000  0.0000  63.330   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   13 36 o 94.986  6.8833 92.478  0.0000  0.0000  92.346   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   13 37 o 35.824  12.711 27.887  0.0000  0.0000  12.981   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   13 38 o 104.072 7.1537 101.019 0.0000  0.0000  112.008  14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   13 39 o 80.731  9.3993 76.332  0.0000  0.0000  69.104   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   13 40 o 62.842  13.744 57.499  0.0000  0.0000  46.674   16.799  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   13 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   14 0  o 102.505 1.7286 90.468  130.900 130.900 106.950  5.0110  103.323  5.0110  -0.15  0.17   0.02  0.17   1.769188       3.457117 
1 1 1 1   14 1  o 126.530 1.6436 120.400 286.900 286.900 187.651  5.8223  134.868  5.8223  2.22   -7.32  1.14  0.76   20.85789       3.287159 
1 1 1 1   14 2  o 211.025 2.6147 205.930 193.000 193.000 442.832  15.606  448.893  15.606  -0.23  -0.05  -0.36 -0.18  -1.436066      5.229305 
1 1 1 1   14 3  o 149.397 1.9947 144.726 225.600 225.600 202.350  8.3994  245.397  8.3994  -3.78  -3.87  0.03  -1.62  -14.40697      3.989407 
1 1 1 1   14 4  o 305.091 3.3961 297.404 141.100 141.100 916.159  29.303  949.614  29.303  -0.51  0.41   -0.06 0.26   -5.482727      6.792256 
1 1 1 1   14 5  o 189.828 2.9097 184.719 267.200 267.200 341.752  15.606  380.647  15.606  -0.11  -2.27  0.79  -0.08  -10.24486      5.819498 
1 1 1 1   14 6  o 158.860 2.6215 153.015 242.400 242.400 276.943  11.740  229.601  11.740  -1.57  -2.99  0.42  -0.61  14.90065       5.242961 
1 1 1 1   14 7  o 331.925 4.4644 323.629 193.900 193.900 1135.45  41.902  1077.80  41.902  -0.79  -0.20  -0.21 -0.11  8.684326       8.928719 
1 1 1 1   14 8  o 323.789 4.2940 315.534 203.000 203.000 1058.04  39.325  1047.26  39.325  -0.09  -0.04  -0.07 -0.07  1.665558       8.588001 
1 1 1 1   14 9  o 180.472 2.9202 175.833 238.300 238.300 344.234  14.890  308.870  14.890  -0.67  -1.08  0.12  -0.24  9.797501       5.840462 
1 1 1 1   14 10 o 223.265 3.1363 217.628 60.500  60.500  500.578  19.805  498.526  19.805  0.03   0.05   0.13  -0.22  0.4595795      6.272634 
1 1 1 1   14 11 o 225.674 3.4619 219.940 15.100  15.100  517.090  22.096  504.253  22.096  0.11   0.03   -0.03 -0.02  2.844330       6.923853 
1 1 1 1   14 12 o 320.744 4.5400 312.632 203.400 203.400 1024.78  41.186  1042.63  41.186  -0.11  -0.05  -0.04 -0.04  -2.782410      9.080018 
1 1 1 1   14 13 o 167.618 3.0105 162.557 65.600  65.600  288.253  14.269  274.986  14.269  0.13   0.29   0.07  -0.08  3.957581       6.020920 
1 1 1 1   14 14 o 186.141 2.9100 180.122 253.600 253.600 352.251  15.319  342.277  15.319  -0.03  -0.11  0.02  -0.02  2.679230       5.819947 
1 1 1 1   14 15 o 62.558  3.7818 52.124  246.200 246.200 36.843   6.6814  41.806   6.6814  -0.05  -0.11  0.01  -0.02  -3.966976      7.563526 
1 1 1 1   14 16 o 101.584 3.0795 87.668  110.000 110.000 111.483  8.8290  95.734   8.8290  -0.23  0.62   0.10  0.08   7.751656       6.159079 
1 1 1 1   14 17 o 38.090  2.4786 26.802  266.700 266.700 17.801   2.6248  11.597   2.6248  -0.03  -0.57  0.07  -0.01  8.144070       4.957191 
1 1 1 1   14 18 o 139.748 1.6163 135.009 291.500 291.500 170.614  6.3473  221.965  6.3473  1.29   -3.27  0.29  0.27   -18.37274      3.232553 
1 1 1 1   14 19 o 53.078  2.0399 46.838  66.000  66.000  20.330   2.9589  37.368   2.9589  1.53   3.43   0.46  -0.51  -16.04937      4.079865 
1 1 1 1   14 20 o 53.205  2.2228 44.647  241.700 241.700 30.018   3.3407  26.725   3.3407  -0.21  -0.38  0.14  -0.22  3.094627       4.445527 
1 1 1 1   14 21 o 55.699  2.6363 47.489  246.100 246.100 36.843   4.1043  25.819   4.1043  -0.40  -0.91  0.10  -0.11  9.896210       5.272522 
1 1 1 1   14 22 o 76.933  2.5770 72.186  102.800 102.800 43.715   5.4405  77.265   5.4405  -1.14  5.03   0.76  0.36   -21.80468      5.153973 
1 1 1 1   14 23 o 46.665  3.6836 35.821  55.600  55.600  31.355   4.5815  14.079   4.5815  1.58   2.31   0.18  -0.47  18.51071       7.367294 
1 1 1 1   14 24 o 143.765 2.4061 139.402 169.100 169.100 205.023  9.7834  209.175  9.7834  -0.17  0.03   -0.22 0.09   -1.444000      4.812141 
1 1 1 1   14 25 f 105.287 3.0972 101.055 66.900  66.900  118.069  9.2107  104.611  9.2107  0.55   1.29   0.66  -0.69  6.391167       6.194467 
1 1 1 1   14 26 o 73.899  6.8455 65.931  0.0000  0.0000  55.121   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   14 27 o 83.256  4.5410 79.935  176.600 176.600 71.920   10.690  68.007   10.690  -0.13  0.01   -0.09 0.01   2.350197       9.082056 
1 1 1 1   14 28 f 63.200  4.8705 42.984  0.0000  0.0000  40.184   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   14 29 o 80.630  4.0194 75.170  50.200  50.200  57.889   9.1153  73.781   9.1153  0.98   1.18   0.11  -0.63  -9.855011      8.038878 
1 1 1 1   14 30 o 57.112  6.2254 48.244  0.0000  0.0000  33.025   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   14 31 o 44.932  8.3841 41.682  0.0000  0.0000  21.333   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   14 32 o 57.952  6.7116 54.449  0.0000  0.0000  34.218   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   14 33 o 104.898 5.5732 100.303 0.0000  0.0000  111.579  11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   14 34 o 65.651  6.5060 62.011  0.0000  0.0000  44.002   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   14 35 o 78.646  6.5840 76.349  0.0000  0.0000  63.425   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   14 36 o 73.199  8.1823 69.270  0.0000  0.0000  55.837   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   14 37 o 105.511 7.1692 102.195 0.0000  0.0000  115.206  15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   14 38 f 72.639  8.5739 68.518  0.0000  0.0000  55.694   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   14 39 o 65.744  11.947 62.129  0.0000  0.0000  49.108   15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   14 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   15 0  o 236.175 2.7087 230.586 162.600 162.600 541.430  18.087  576.268  18.087  -1.64  0.51   -0.70 0.49   -7.375565      5.417338 
1 1 1 1   15 1  o 175.928 2.2863 168.658 17.300  17.300  272.552  11.311  349.579  11.311  2.92   0.91   -0.22 -0.15  -21.89159      4.572569 
1 1 1 1   15 2  o 104.904 1.8788 90.706  160.600 160.600 95.639   5.5360  125.658  5.5360  -4.24  1.50   -0.91 0.74   -14.30752      3.757670 
1 1 1 1   15 3  o 154.984 2.1155 149.389 177.000 177.000 273.841  9.2107  209.222  9.2107  -8.11  0.43   -1.93 0.21   20.84676       4.230978 
1 1 1 1   15 4  o 161.703 2.3270 157.537 18.200  18.200  259.046  10.642  264.582  10.642  0.18   0.06   -0.14 -0.10  -1.711777      4.654022 
1 1 1 1   15 5  o 248.363 3.5773 241.912 178.100 178.100 652.102  25.103  586.195  25.103  -1.64  0.05   -0.32 0.02   13.26825       7.154609 
1 1 1 1   15 6  o 54.178  3.2704 38.748  11.000  11.000  23.146   4.9156  36.461   4.9156  1.81   0.35   -0.40 -0.16  -12.28813      6.540790 
1 1 1 1   15 7  o 90.101  5.1139 85.765  166.400 166.400 79.461   13.029  83.994   13.029  -0.24  0.06   -0.31 0.16   -2.515945      10.22782 
1 1 1 1   15 8  o 131.602 2.5406 126.428 9.9000  9.9000  181.590  9.4494  165.555  9.4494  0.25   0.04   -0.02 -0.01  6.092331       5.081287 
1 1 1 1   15 9  o 106.966 2.6625 103.504 7.0000  7.0000  144.461  7.8745  88.242   7.8745  7.12   0.87   -1.12 -0.28  26.27878       5.324927 
1 1 1 1   15 10 o 258.722 3.5413 252.360 235.300 235.300 668.137  25.914  675.153  25.914  -0.10  -0.15  0.13  -0.34  -1.355774      7.082605 
1 1 1 1   15 11 o 105.701 2.9576 101.093 283.700 283.700 104.993  8.8290  119.215  8.8290  0.22   -0.91  0.30  0.15   -6.727364      5.915286 
1 1 1 1   15 12 o 161.998 2.9060 158.134 120.800 120.800 264.391  13.315  261.719  13.315  -0.06  0.10   0.16  0.30   0.8248749      5.811930 
1 1 1 1   15 13 o 119.082 2.6497 115.758 173.900 173.900 142.695  8.9244  141.502  8.9244  -0.07  0.01   -0.33 0.07   0.5009537      5.299329 
1 1 1 1   15 14 o 237.168 3.6072 230.947 211.700 211.700 572.307  24.196  557.083  24.196  -0.39  -0.24  -0.19 -0.39  3.209518       7.214462 
1 1 1 1   15 15 o 117.163 3.0080 112.777 100.700 100.700 123.510  9.9266  152.526  9.9266  -0.46  2.40   0.63  0.25   -12.38280      6.016085 
1 1 1 1   15 16 o 266.188 3.9962 259.272 72.200  72.200  681.691  30.066  742.682  30.066  0.49   1.53   0.39  -0.28  -11.45642      7.992373 
1 1 1 1   15 17 o 61.978  3.6209 53.922  116.300 116.300 38.322   6.3473  38.800   6.3473  -0.02  0.05   0.25  0.33   -0.3850098     7.241759 
1 1 1 1   15 18 o 149.691 3.3066 145.862 163.600 163.600 212.277  13.983  237.666  13.983  -0.54  0.16   -0.07 0.05   -8.480545      6.613293 
1 1 1 1   15 19 o 96.400  2.1286 92.880  133.000 133.000 104.134  5.7746  82.610   5.7746  -1.08  1.15   0.02  0.26   11.16371       4.257140 
1 1 1 1   15 20 o 141.697 1.8578 135.596 37.200  37.200  204.402  7.4450  197.625  7.4450  0.63   0.48   -0.34 -1.23  2.391296       3.715646 
1 1 1 1   15 21 o 43.330  3.5313 36.085  298.700 298.700 10.022   3.7225  31.021   3.7225  1.85   -3.38  0.30  0.47   -24.62845      7.062582 
1 1 1 1   15 22 o 58.943  2.8436 51.855  211.800 211.800 23.910   4.5338  47.820   4.5338  -3.03  -1.88  -0.25 -0.51  -20.28208      5.687182 
1 1 1 1   15 23 o 138.471 2.0982 135.036 268.900 268.900 181.686  8.2085  202.732  8.2085  -0.02  -0.83  0.17  -0.01  -7.599518      4.196446 
1 1 1 1   15 24 o 114.538 1.9903 110.144 10.0000 10.0000 125.467  6.4428  137.493  6.4428  0.41   0.07   -0.08 -0.03  -5.249977      3.980586 
1 1 1 1   15 25 o 215.964 2.7825 210.509 106.100 106.100 410.809  16.894  529.117  16.894  -0.34  1.18   0.03  0.02   -27.39069      5.565013 
1 1 1 1   15 26 o 88.914  2.9001 84.295  198.400 198.400 94.160   7.2063  65.907   7.2063  -3.55  -1.18  -0.83 -0.62  15.88767       5.800128 
1 1 1 1   15 27 o 64.256  5.2362 58.391  0.0000  0.0000  41.615   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   15 28 o 83.624  3.5398 79.384  43.900  43.900  64.952   8.3517  76.311   8.3517  0.50   0.48   -0.01 -0.24  -6.791344      7.079564 
1 1 1 1   15 29 o 38.166  7.2641 27.454  0.0000  0.0000  15.319   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   15 30 o 89.685  3.2041 86.979  353.800 353.800 86.810   8.1131  75.643   8.1131  0.81   -0.09  -0.34 0.08   6.225899       6.408190 
1 1 1 1   15 31 o 174.589 3.3073 170.165 207.600 207.600 295.555  16.322  320.372  16.322  -0.72  -0.38  -0.14 -0.20  -7.107147      6.614590 
1 1 1 1   15 32 o 45.599  12.881 39.342  0.0000  0.0000  23.194   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   15 33 o 91.581  4.6119 88.939  0.0000  0.0000  84.901   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   15 34 o 51.619  9.4593 45.295  0.0000  0.0000  28.873   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   15 35 o 44.852  10.585 32.133  0.0000  0.0000  22.430   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   15 36 o 71.599  7.6986 68.723  0.0000  0.0000  53.451   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   15 37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   15 38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   16 0  o 139.901 2.0756 134.551 357.200 357.200 188.510  8.2085  203.543  8.2085  0.71   -0.04  -0.22 0.02   -5.372787      4.151181 
1 1 1 1   16 1  o 94.528  2.7940 90.022  53.900  53.900  75.690   7.3972  104.563  7.3972  2.24   3.07   0.31  -0.95  -15.27232      5.587943 
1 1 1 1   16 2  o 56.719  2.2014 48.879  0.0000  0.0000  32.214   3.5316  32.214   3.5316  -0.00  -0.00  0.00  0.01   0.000000       4.402774 
1 1 1 1   16 3  o 101.423 2.1495 96.463  69.200  69.200  109.813  6.1564  96.403   6.1564  0.53   1.41   0.50  -0.44  6.611183       4.299025 
1 1 1 1   16 4  o 179.015 3.0730 174.538 142.000 142.000 316.029  15.558  326.671  15.558  -0.17  0.13   -0.02 0.09   -2.972504      6.146048 
1 1 1 1   16 5  o 317.189 4.4923 309.052 238.900 238.900 872.921  39.993  1161.22  39.993  -3.83  -6.34  0.35  -0.67  -45.44635      8.984530 
1 1 1 1   16 6  o 191.536 3.8622 186.689 295.000 295.000 387.424  20.903  350.008  20.903  0.13   -0.27  0.01  0.02   9.767258       7.724491 
1 1 1 1   16 7  o 212.912 3.2573 207.549 51.000  51.000  459.487  19.615  450.038  19.615  0.15   0.19   0.05  -0.22  2.219086       6.514508 
1 1 1 1   16 8  o 113.145 2.8323 108.967 107.600 107.600 143.315  9.0199  114.156  9.0199  -0.48  1.52   0.20  0.14   12.88584       5.664507 
1 1 1 1   16 9  o 191.197 4.9852 186.353 5.9000  5.9000  344.806  26.916  392.435  26.916  0.14   0.01   -0.00 -0.00  -12.45537      9.970371 
1 1 1 1   16 10 o 287.603 4.0189 280.288 121.400 121.400 840.946  32.691  821.236  32.691  -0.13  0.22   0.06  0.12   3.426605       8.037891 
1 1 1 1   16 11 o 128.565 2.9199 124.801 226.800 226.800 178.488  10.595  153.385  10.595  -0.90  -0.96  0.02  -0.31  9.762749       5.839736 
1 1 1 1   16 12 o 275.609 4.1221 268.494 256.800 256.800 819.184  32.071  709.562  32.071  -0.63  -2.67  0.43  -0.21  19.88724       8.244149 
1 1 1 1   16 13 o 102.880 3.0376 95.456  69.200  69.200  100.364  8.8290  112.056  8.8290  0.37   0.97   0.44  -0.39  -5.682541      6.075189 
1 1 1 1   16 14 o 173.730 3.4126 168.794 97.500  97.500  272.839  16.703  334.450  16.703  -0.52  3.98   0.99  0.26   -17.73199      6.825144 
1 1 1 1   16 15 o 55.980  4.7689 48.719  310.200 310.200 33.502   7.5404  29.684   7.5404  0.09   -0.10  0.01  0.05   3.410065       9.537816 
1 1 1 1   16 16 o 166.323 3.2429 161.926 225.800 225.800 257.328  15.224  298.562  15.224  -1.35  -1.39  0.01  -0.46  -12.39565      6.485843 
1 1 1 1   16 17 o 161.377 3.6032 157.375 241.300 241.300 243.870  16.417  279.759  16.417  -0.67  -1.22  0.20  -0.31  -11.11948      7.206325 
1 1 1 1   16 18 o 54.758  6.4494 25.718  0.0000  0.0000  30.209   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   16 19 o 191.560 3.7435 186.770 99.700  99.700  398.544  20.235  340.225  20.235  -0.24  1.42   0.21  0.07   15.22209       7.487090 
1 1 1 1   16 20 o 63.596  4.7345 56.672  299.200 299.200 33.407   8.3994  48.917   8.3994  0.45   -0.80  0.10  0.16   -12.19444      9.468983 
1 1 1 1   16 21 o 135.488 2.3114 132.050 205.400 205.400 201.443  8.8290  167.321  8.8290  -1.06  -0.50  -0.09 -0.11  12.59258       4.622771 
1 1 1 1   16 22 o 144.845 2.1072 140.446 69.100  69.100  162.787  8.4472  263.723  8.4472  3.92   10.28  1.10  -0.98  -34.84290      4.214437 
1 1 1 1   16 23 o 82.311  2.4837 72.283  98.900  98.900  63.998   5.7746  72.063   5.7746  -0.07  0.43   0.13  0.04   -4.899300      4.967350 
1 1 1 1   16 24 o 69.818  2.7666 67.015  264.800 264.800 61.421   5.3451  37.893   5.3451  -0.38  -4.17  1.09  -0.20  16.84945       5.533259 
1 1 1 1   16 25 o 86.701  2.2842 81.373  160.000 160.000 62.709   5.5360  89.292   5.5360  -1.40  0.51   -0.11 0.09   -15.32994      4.568321 
1 1 1 1   16 26 f 66.311  3.1580 61.541  149.900 149.900 42.188   5.9178  46.436   5.9178  -0.05  0.03   -0.00 0.01   -3.202644      6.315907 
1 1 1 1   16 27 o 23.708  8.3721 15.478  0.0000  0.0000  5.1065   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   16 28 o 125.416 3.0562 122.461 77.700  77.700  165.507  10.833  151.763  10.833  0.19   0.85   0.40  -0.18  5.479561       6.112305 
1 1 1 1   16 29 o 22.155  8.6178 6.0874  0.0000  0.0000  3.3407   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   16 30 o 20.347  8.5943 10.663  0.0000  0.0000  0.6681   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   16 31 o 54.966  6.9025 50.940  0.0000  0.0000  31.068   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   16 32 o 79.836  5.8283 76.664  0.0000  0.0000  65.096   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   16 33 o 88.120  8.6383 84.416  0.0000  0.0000  81.608   15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   16 34 o 82.975  10.641 76.892  0.0000  0.0000  74.450   17.658  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   16 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   16 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   17 0  o 97.172  2.7369 91.997  169.600 169.600 85.235   7.4927  104.516  7.4927  -1.67  0.31   -0.43 0.16   -9.920876      5.473708 
1 1 1 1   17 1  o 172.947 3.7768 168.531 72.000  72.000  309.061  18.469  291.785  18.469  0.18   0.56   0.25  -0.18  4.994614       7.553643 
1 1 1 1   17 2  o 212.173 2.6929 206.266 13.200  13.200  483.206  16.131  420.163  16.131  4.81   1.12   -1.55 -0.76  14.85658       5.385759 
1 1 1 1   17 3  o 227.291 2.9206 221.700 102.400 102.400 546.154  18.756  490.413  18.756  -0.68  3.11   1.03  0.48   12.26219       5.841256 
1 1 1 1   17 4  f 95.499  2.8613 89.266  92.600  92.600  103.179  7.6836  80.367   7.6836  -0.06  1.22   0.17  0.02   11.94369       5.722692 
1 1 1 1   17 5  o 58.399  3.2979 48.292  303.400 303.400 32.261   5.4405  36.223   5.4405  0.26   -0.39  0.14  0.33   -3.391396      6.595829 
1 1 1 1   17 6  o 174.986 4.5856 170.282 184.500 184.500 337.409  22.621  280.093  22.621  -2.01  -0.16  -0.44 -0.07  16.37747       9.171157 
1 1 1 1   17 7  o 276.993 3.9031 269.878 291.900 291.900 814.125  30.543  728.508  30.543  0.60   -1.49  0.18  0.18   15.45471       7.806216 
1 1 1 1   17 8  o 119.171 2.8661 115.280 62.700  62.700  131.909  9.6403  153.242  9.6403  0.66   1.28   0.25  -0.35  -8.950432      5.732200 
1 1 1 1   17 9  f 278.334 4.0168 271.011 108.500 108.500 701.305  31.498  860.131  31.498  -1.70  5.08   0.69  0.52   -28.53146      8.033631 
1 1 1 1   17 10 o 114.097 3.1205 108.308 313.500 313.500 132.291  10.070  128.903  10.070  0.13   -0.13  0.01  0.27   1.484879       6.241065 
1 1 1 1   17 11 f 233.571 3.9519 227.634 253.900 253.900 557.751  26.105  538.805  26.105  -0.10  -0.36  0.17  -0.11  4.055817       7.903888 
1 1 1 1   17 12 o 167.076 3.6225 162.089 223.300 223.300 260.573  17.085  300.805  17.085  -0.66  -0.63  -0.01 -0.13  -12.03981      7.244971 
1 1 1 1   17 13 o 167.240 3.4103 163.036 106.000 106.000 284.006  16.131  277.706  16.131  -0.04  0.13   0.09  0.06   1.883377       6.820539 
1 1 1 1   17 14 o 251.145 3.9797 244.624 270.200 270.200 609.627  28.253  659.594  28.253  0.00   -1.20  0.38  0.00   -9.947861      7.959312 
1 1 1 1   17 15 o 160.607 3.3319 156.658 64.100  64.100  302.762  14.985  218.624  14.985  1.86   3.82   0.35  -0.44  26.19357       6.663828 
1 1 1 1   17 16 o 57.446  5.7322 35.265  0.0000  0.0000  33.216   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   17 17 o 49.252  7.2673 44.320  0.0000  0.0000  24.530   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   17 18 o 97.675  4.3721 93.241  208.200 208.200 99.218   12.074  93.301   12.074  -0.13  -0.07  -0.04 -0.06  3.029320       8.744123 
1 1 1 1   17 19 o 117.249 3.8564 113.933 25.500  25.500  119.835  12.695  158.492  12.695  1.49   0.71   -0.16 -0.20  -16.48479      7.712892 
1 1 1 1   17 20 o 122.023 3.6105 118.729 103.900 103.900 128.855  12.361  172.618  12.361  -0.74  2.99   0.61  0.32   -17.93219      7.221030 
1 1 1 1   17 21 o 26.218  10.623 9.0883  0.0000  0.0000  3.2452   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   17 22 o 64.974  7.7858 54.986  0.0000  0.0000  43.047   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   17 23 o 51.709  8.2603 47.246  0.0000  0.0000  27.394   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   17 24 o 111.896 3.1446 109.058 63.400  63.400  136.777  9.9266  116.017  9.9266  0.17   0.34   0.02  -0.03  9.276436       6.289115 
1 1 1 1   17 25 o 52.735  3.6199 46.381  0.0000  0.0000  27.966   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   17 26 o 100.653 3.2036 97.849  308.600 308.600 98.455   9.1153  106.138  9.1153  0.62   -0.78  0.27  1.20   -3.816879      6.407156 
1 1 1 1   17 27 o 66.026  3.7947 63.168  0.0000  0.0000  43.906   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   17 28 o 62.261  7.7801 59.478  0.0000  0.0000  40.041   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   17 29 o 41.938  12.971 38.362  0.0000  0.0000  19.710   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   17 30 o 181.486 6.0219 176.891 0.0000  0.0000  337.266  21.858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   17 31 o 76.682  9.5533 72.032  0.0000  0.0000  62.423   14.651  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   17 32 f 40.306  15.569 36.045  0.0000  0.0000  16.274   17.849  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   17 33 o 27.743  11.998 4.4042  0.0000  0.0000  1.1931   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   17 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   18 0  o 136.564 3.2619 132.854 67.500  67.500  188.653  12.599  185.694  12.599  0.07   0.18   0.47  -0.47  1.083328       6.523781 
1 1 1 1   18 1  o 167.155 3.7349 162.950 139.700 139.700 282.002  17.658  279.472  17.658  -0.04  0.03   -0.02 0.09   0.7566071      7.469780 
1 1 1 1   18 2  o 32.598  3.9826 24.997  296.500 296.500 8.5903   3.5316  13.410   3.5316  0.23   -0.47  0.07  0.09   -7.897509      7.965180 
1 1 1 1   18 3  o 100.313 2.6944 95.154  123.300 123.300 106.568  7.6359  95.353   7.6359  -0.36  0.54   0.09  0.22   5.590096       5.388805 
1 1 1 1   18 4  o 251.876 3.8188 245.431 238.600 238.600 701.639  27.107  576.841  27.107  -1.91  -3.13  0.25  -0.49  24.77382       7.637661 
1 1 1 1   18 5  o 130.685 3.2744 127.439 287.900 287.900 194.380  12.026  149.949  12.026  0.40   -1.23  0.10  0.07   16.99931       6.548701 
1 1 1 1   18 6  o 60.067  3.4702 55.528  260.400 260.400 40.231   5.8701  32.452   5.8701  -0.23  -1.36  0.95  -0.33  6.475296       6.940421 
1 1 1 1   18 7  o 225.302 3.7533 219.549 124.400 124.400 494.946  23.910  525.681  23.910  -0.66  0.96   0.26  0.66   -6.820679      7.506623 
1 1 1 1   18 8  o 100.959 3.5936 95.133  15.800  15.800  114.204  10.213  91.248   10.213  0.42   0.12   -0.03 -0.02  11.36861       7.187161 
1 1 1 1   18 9  o 79.857  3.4906 69.209  357.300 357.300 67.768   7.8745  60.466   7.8745  0.40   -0.02  -0.18 0.02   4.571762       6.981116 
1 1 1 1   18 10 o 152.107 3.3018 148.572 82.700  82.700  250.361  14.174  215.045  14.174  0.32   2.52   0.99  -0.26  11.60883       6.603545 
1 1 1 1   18 11 o 177.932 3.5993 173.343 281.400 281.400 286.058  18.040  352.251  18.040  0.53   -2.63  0.45  0.19   -18.60077      7.198500 
1 1 1 1   18 12 o 138.420 3.4256 135.023 294.800 294.800 189.703  13.410  195.478  13.410  0.09   -0.19  0.15  0.18   -2.085907      6.851187 
1 1 1 1   18 13 o 161.883 3.7562 158.015 317.600 317.600 250.122  17.181  277.754  17.181  0.84   -0.77  -0.04 0.44   -8.534622      7.512351 
1 1 1 1   18 14 o 209.610 3.8040 204.330 68.000  68.000  418.111  22.526  467.553  22.526  0.43   1.06   0.17  -0.16  -11.79382      7.607945 
1 1 1 1   18 15 o 71.608  5.1651 66.796  0.0000  0.0000  51.637   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   18 16 f 77.468  5.2364 74.204  0.0000  0.0000  60.466   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   18 17 o 74.666  5.3690 71.812  0.0000  0.0000  56.219   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   18 18 o 59.484  6.6591 52.696  0.0000  0.0000  35.889   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   18 19 o 125.662 4.9941 122.398 0.0000  0.0000  159.303  12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   18 20 o 165.156 3.6100 160.975 0.2000  0.2000  289.685  16.847  261.576  16.847  0.27   0.00   -0.02 -0.00  8.509979       7.219958 
1 1 1 1   18 21 o 91.384  5.7707 87.677  0.0000  0.0000  84.663   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   18 22 o 24.742  9.6127 3.3662  0.0000  0.0000  4.2474   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   18 23 o 53.362  10.341 49.109  0.0000  0.0000  30.782   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   18 24 o 85.901  6.0279 82.992  0.0000  0.0000  75.118   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   18 25 o 152.693 4.9852 148.826 0.0000  0.0000  236.282  15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   18 26 o 137.304 5.5265 133.827 0.0000  0.0000  192.042  15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   18 27 o 91.580  5.7062 87.937  0.0000  0.0000  85.617   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   18 28 o 96.907  5.5403 93.496  0.0000  0.0000  95.878   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   18 29 o 107.701 6.6024 104.975 0.0000  0.0000  119.549  14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   18 30 o 70.050  9.5039 64.684  0.0000  0.0000  52.592   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   18 31 o 124.077 7.8850 120.934 0.0000  0.0000  161.546  19.567  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   18 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   19 0  o 121.409 3.1416 118.363 87.400  87.400  144.318  10.786  151.858  10.786  0.01   0.25   0.13  -0.01  -3.105377      6.283278 
1 1 1 1   19 1  o 195.077 3.9728 190.127 237.800 237.800 399.832  21.905  367.094  21.905  -0.18  -0.28  0.02  -0.04  8.391235       7.945681 
1 1 1 1   19 2  o 154.209 3.5815 149.934 303.300 303.300 273.077  15.510  207.552  15.510  1.93   -2.93  0.25  0.58   21.24559       7.162924 
1 1 1 1   19 3  f 89.006  3.9449 82.559  254.600 254.600 82.610   9.9266  77.027   9.9266  -0.02  -0.09  0.02  -0.01  3.136711       7.889851 
1 1 1 1   19 4  f 102.647 3.4422 97.934  278.900 278.900 113.679  9.9743  98.502   9.9743  0.10   -0.63  0.16  0.05   7.392418       6.884392 
1 1 1 1   19 5  o 120.073 4.6701 116.095 0.0000  0.0000  144.938  11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   19 6  o 85.913  3.5973 82.329  134.400 134.400 77.933   8.7335  70.727   8.7335  -0.19  0.19   0.00  0.10   4.193977       7.194549 
1 1 1 1   19 7  o 178.238 3.5317 173.798 214.900 214.900 312.402  17.801  327.149  17.801  -0.41  -0.28  -0.11 -0.31  -4.136810      7.063461 
1 1 1 1   19 8  o 178.069 3.7052 173.444 276.900 276.900 314.693  18.660  324.142  18.660  0.04   -0.30  0.30  0.07   -2.653305      7.410489 
1 1 1 1   19 9  o 160.614 3.4688 156.549 127.600 127.600 270.023  15.749  249.501  15.749  -0.16  0.21   0.01  0.04   6.388397       6.937608 
1 1 1 1   19 10 o 182.097 3.6820 177.505 93.600  93.600  366.664  18.899  303.048  18.899  -0.07  1.04   0.08  0.01   17.46765       7.364001 
1 1 1 1   19 11 o 314.589 6.2653 306.621 0.0000  0.0000  1000.97  39.420  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   19 12 o 30.994  9.6241 24.152  0.0000  0.0000  9.8789   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   19 13 o 22.663  9.3133 12.049  0.0000  0.0000  1.9090   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   19 14 o 89.912  3.5665 87.373  310.400 310.400 83.756   9.0676  79.413   9.0676  0.12   -0.15  0.02  0.14   2.415077       7.133072 
1 1 1 1   19 15 o 111.505 3.6623 108.737 168.400 168.400 97.882   11.311  156.630  11.311  -3.76  0.77   -0.46 0.20   -26.34331      7.324660 
1 1 1 1   19 16 o 196.329 5.1776 191.358 0.0000  0.0000  389.572  20.330  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   19 17 o 34.646  10.591 30.759  0.0000  0.0000  12.695   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   19 18 f 132.855 4.5621 129.491 0.0000  0.0000  178.106  12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   19 19 o 59.548  6.7722 55.547  0.0000  0.0000  36.223   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   19 20 o 171.550 5.1744 167.205 0.0000  0.0000  298.228  17.753  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   19 21 o 107.364 5.2452 103.626 0.0000  0.0000  116.876  11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   19 22 o 39.510  12.028 35.215  0.0000  0.0000  17.228   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   19 23 f 49.732  11.415 42.826  0.0000  0.0000  27.632   11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   19 24 o 75.839  6.9851 72.571  0.0000  0.0000  59.369   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   19 25 o 62.385  8.3384 59.615  0.0000  0.0000  40.756   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   19 26 o 109.278 6.6818 106.512 0.0000  0.0000  123.176  14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   19 27 f 85.735  9.3517 83.138  0.0000  0.0000  78.602   16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   19 28 o 56.493  13.510 51.589  0.0000  0.0000  37.702   15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   19 29 o 54.109  12.426 49.697  0.0000  0.0000  34.123   13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   20 0  o 209.542 4.2869 204.283 340.100 340.100 463.926  25.389  425.556  25.389  0.56   -0.20  -0.09 0.08   9.155701       8.573805 
1 1 1 1   20 1  o 117.359 3.4097 114.380 145.800 145.800 133.055  11.311  144.699  11.311  -0.14  0.09   -0.01 0.02   -4.961159      6.819416 
1 1 1 1   20 2  o 115.048 3.6001 112.171 238.600 238.600 124.226  11.692  143.172  11.692  -0.30  -0.50  0.05  -0.10  -8.234161      7.200190 
1 1 1 1   20 3  o 186.296 4.4446 181.578 0.0000  0.0000  349.436  16.560  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   20 4  o 86.970  3.1288 84.740  308.100 308.100 71.204   7.6836  81.274   7.6836  0.20   -0.26  0.02  0.06   -5.789246      6.257521 
1 1 1 1   20 5  o 38.607  5.7480 32.702  0.0000  0.0000  15.081   4.4383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   20 6  o 25.843  8.0275 22.091  0.0000  0.0000  6.8245   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   20 7  o 77.405  4.2850 73.568  0.0000  0.0000  60.323   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   20 8  o 111.788 3.4588 108.961 169.900 169.900 146.704  10.833  107.045  10.833  -0.72  0.13   -0.04 0.01   17.73841       6.917668 
1 1 1 1   20 9  o 191.041 3.6654 186.186 88.000  88.000  365.948  19.805  371.818  19.805  0.01   0.18   0.31  -0.02  -1.536331      7.330852 
1 1 1 1   20 10 o 80.282  4.7259 77.281  0.0000  0.0000  65.048   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   20 11 o 79.951  4.5067 76.554  0.0000  0.0000  64.475   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   20 12 o 36.864  8.5699 27.214  0.0000  0.0000  14.556   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   20 13 o 53.286  6.7172 46.451  0.0000  0.0000  28.969   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   20 14 o 129.225 4.5425 125.954 0.0000  0.0000  168.657  11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   20 15 o 21.787  9.3620 15.132  0.0000  0.0000  0.0000   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   20 16 o 73.674  6.4777 70.705  0.0000  0.0000  55.408   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   20 17 o 106.509 5.3769 102.564 0.0000  0.0000  115.254  11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   20 18 o 72.077  6.6875 69.388  0.0000  0.0000  53.356   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   20 19 o 107.317 5.2920 104.599 0.0000  0.0000  117.163  11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   20 20 o 94.342  6.6268 91.696  0.0000  0.0000  91.582   12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   20 21 o 37.476  11.974 30.911  0.0000  0.0000  15.463   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   20 22 f 61.044  8.9907 56.465  0.0000  0.0000  39.325   10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   20 23 o 49.336  12.037 42.757  0.0000  0.0000  27.966   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   20 24 o 36.971  12.517 12.374  0.0000  0.0000  15.033   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   20 25 o 21.347  9.7790 16.726  0.0000  0.0000  -5.2496  9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   20 26 o 111.359 6.4284 108.540 0.0000  0.0000  128.426  14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 0  o 138.016 3.2504 134.523 0.0000  0.0000  191.421  8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 1  o 74.178  3.0560 71.275  0.0000  0.0000  55.264   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 2  o 120.475 3.8029 117.133 0.0000  0.0000  146.131  9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 3  o 76.701  5.4133 73.753  0.0000  0.0000  59.655   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 4  o 44.283  9.1488 41.040  0.0000  0.0000  21.094   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 5  o 32.523  8.5459 28.169  0.0000  0.0000  11.358   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 6  o 58.117  6.5694 52.290  0.0000  0.0000  34.505   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 7  o 38.766  9.3316 32.044  0.0000  0.0000  16.274   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 8  o 58.086  5.0940 54.491  0.0000  0.0000  34.170   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 9  o 104.752 4.1231 102.098 0.0000  0.0000  110.672  8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 10 o 24.395  9.5836 2.7539  0.0000  0.0000  4.0088   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 11 o 58.228  5.2865 55.072  0.0000  0.0000  34.457   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 12 o 57.115  7.0189 53.093  0.0000  0.0000  33.598   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 13 o 107.972 4.9063 105.237 0.0000  0.0000  118.308  10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 14 o 79.866  5.7066 77.844  0.0000  0.0000  65.096   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 15 o 21.818  9.3998 17.736  0.0000  0.0000  0.0954   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 16 o 75.470  5.9125 72.099  0.0000  0.0000  58.319   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 17 o 59.453  7.9068 56.680  0.0000  0.0000  36.843   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 18 o 66.024  6.9392 58.871  0.0000  0.0000  45.099   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 19 o 35.661  11.525 30.828  0.0000  0.0000  14.031   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 20 o 86.857  6.2088 81.950  0.0000  0.0000  77.743   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 21 o 76.405  8.2762 72.300  0.0000  0.0000  61.564   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   21 22 o 55.047  8.0629 45.329  0.0000  0.0000  31.975   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   22 0  o 137.396 5.1755 133.916 0.0000  0.0000  191.946  14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   22 1  o 93.893  5.3115 88.793  0.0000  0.0000  89.721   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   22 2  o 117.715 4.3988 114.735 0.0000  0.0000  140.261  10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   22 3  o 50.375  13.938 46.959  0.0000  0.0000  29.493   14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   22 4  o 39.257  14.588 34.987  0.0000  0.0000  15.463   15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   22 5  o 49.569  15.393 44.051  0.0000  0.0000  29.112   16.847  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   22 6  o 71.747  12.982 68.424  0.0000  0.0000  58.557   17.944  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   22 7  o 33.112  10.895 27.913  0.0000  0.0000  11.645   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   22 8  o 99.853  6.0221 97.005  0.0000  0.0000  102.177  12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   22 9  o 33.481  11.172 22.337  0.0000  0.0000  11.836   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   22 10 o 99.934  6.5186 96.323  0.0000  0.0000  102.750  13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   22 11 o 59.541  7.7348 56.893  0.0000  0.0000  36.938   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   22 12 o 114.438 6.4431 111.542 0.0000  0.0000  135.011  14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   22 13 o 150.186 6.0376 146.385 0.0000  0.0000  232.035  18.135  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   22 14 f 157.373 7.2326 153.387 0.0000  0.0000  257.949  22.764  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   22 15 o 32.745  11.579 28.513  0.0000  0.0000  11.024   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   22 16 o 126.344 6.4025 122.926 0.0000  0.0000  164.887  16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   22 17 o 57.120  12.659 53.722  0.0000  0.0000  38.132   14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   23 0  o 72.692  7.2217 69.448  0.0000  0.0000  55.026   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   23 1  o 92.651  5.3828 89.748  0.0000  0.0000  87.812   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   23 2  o 25.847  12.235 5.1970  0.0000  0.0000  -15.0808 16.942  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   23 3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   23 4  o 32.494  14.051 26.856  0.0000  0.0000  3.1498   16.751  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   23 5  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   23 6  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   23 7  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   23 8  o 146.255 11.078 142.553 0.0000  0.0000  235.280  32.405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 1   23 9  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 1   23 10 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   0  0  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   0  1  o 39.542  1.4526 5.5016  0.0000  0.0000  15.701   1.1454  15.701   1.1454  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  2  o 152.699 4.1793 1.5461  0.0000  0.0000  233.896  12.742  233.896  12.742  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  3  o 112.246 2.3620 41.808  0.0000  0.0000  126.183  5.2974  126.183  5.2974  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  4  o 157.972 3.0387 151.253 0.0000  0.0000  249.883  9.5925  249.883  9.5925  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  5  o 92.680  2.1912 4.0050  0.0000  0.0000  86.047   4.0565  86.047   4.0565  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  6  o 240.082 5.1139 149.172 0.0000  0.0000  577.366  24.530  577.366  24.530  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  7  o 49.714  2.5583 5.8315  0.0000  0.0000  24.912   2.5294  24.912   2.5294  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  8  o 568.232 11.491 567.384 0.0000  0.0000  3237.12  130.478 3237.12  130.478 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  9  o 246.063 5.4463 143.653 0.0000  0.0000  606.573  26.773  606.573  26.773  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  10 o 167.401 3.9105 59.104  0.0000  0.0000  280.761  13.076  280.761  13.076  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  11 o 73.260  2.2849 52.155  0.0000  0.0000  53.833   3.3407  53.833   3.3407  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  12 o 65.624  2.6639 41.652  0.0000  0.0000  43.286   3.4839  43.286   3.4839  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  13 o 237.066 5.1691 237.062 0.0000  0.0000  563.240  24.482  563.240  24.482  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  14 o 65.525  2.2637 33.970  0.0000  0.0000  43.095   2.9589  43.095   2.9589  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  15 o 315.616 6.6446 315.616 0.0000  0.0000  998.292  41.902  998.292  41.902  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  16 o 204.665 4.2714 180.120 0.0000  0.0000  419.542  17.467  419.542  17.467  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  17 o 188.825 3.7059 188.794 0.0000  0.0000  357.024  13.983  357.024  13.983  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  18 o 144.774 3.0192 52.854  0.0000  0.0000  209.891  8.7335  209.891  8.7335  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  19 o 303.744 5.5347 303.744 0.0000  0.0000  923.890  33.598  923.890  33.598  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  20 o 275.668 5.3974 275.668 0.0000  0.0000  761.104  29.732  761.104  29.732  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  21 o 453.982 8.2530 453.982 0.0000  0.0000  2064.97  74.879  2064.97  74.879  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  22 o 64.915  4.1518 37.381  0.0000  0.0000  42.665   5.3451  42.665   5.3451  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  23 o 128.415 3.7420 122.618 0.0000  0.0000  165.364  9.5925  165.364  9.5925  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  24 f 712.643 12.669 712.643 0.0000  0.0000  5099.89  180.445 5099.89  180.445 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  25 o 256.600 4.8861 256.502 0.0000  0.0000  659.499  25.055  659.499  25.055  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  26 o 77.747  5.1407 62.572  0.0000  0.0000  61.278   7.9222  61.278   7.9222  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  27 o 391.834 7.2219 391.834 0.0000  0.0000  1539.24  56.553  1539.24  56.553  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  28 o 43.896  10.335 34.344  0.0000  0.0000  22.239   7.8745  22.239   7.8745  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  29 o 537.517 10.112 537.517 0.0000  0.0000  2904.15  108.620 2904.15  108.620 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  30 o 239.332 5.1000 239.332 0.0000  0.0000  574.312  24.387  574.312  24.387  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  31 o 106.491 4.5669 105.014 0.0000  0.0000  114.156  9.6880  114.156  9.6880  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  32 o 151.618 4.2093 151.614 0.0000  0.0000  230.650  12.742  230.650  12.742  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  33 o 18.164  12.378 0.8921  0.0000  0.0000  -6.0610  13.172  -6.0610  13.172  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  34 o 115.146 5.6029 114.695 0.0000  0.0000  133.818  12.838  133.818  12.838  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  35 o 178.436 6.8555 177.319 0.0000  0.0000  320.897  24.387  320.897  24.387  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  36 o 76.748  8.8765 74.661  0.0000  0.0000  61.564   13.315  61.564   13.315  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  37 o 28.762  17.712 8.6292  0.0000  0.0000  7.7790   19.376  7.7790   19.376  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  38 o 30.285  17.476 17.363  0.0000  0.0000  12.313   16.751  12.313   16.751  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  39 o 102.037 12.717 102.037 0.0000  0.0000  110.386  25.294  110.386  25.294  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  40 o 396.668 9.5712 396.668 0.0000  0.0000  1592.12  75.834  1592.12  75.834  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  41 o 50.128  24.969 49.506  0.0000  0.0000  40.184   30.114  40.184   30.114  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  42 o 35.228  21.881 34.647  0.0000  0.0000  13.029   30.066  13.029   30.066  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  43 o 18.394  13.282 6.8895  0.0000  0.0000  -31.0207 22.096  -31.0207 22.096  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  44 o 47.486  25.036 9.7112  0.0000  0.0000  38.179   31.307  38.179   31.307  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 2   0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   0  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   0  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   1  0  o 94.478  1.5879 87.617  107.500 107.500 50.540   3.8657  139.020  3.8657  -3.91  12.37  1.81  1.27   -46.82581      3.175719 
1 1 1 2   1  1  o 513.624 18.249 498.898 0.0000  0.0000  2716.84  187.460 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   1  2  o 180.641 2.3083 171.986 138.500 138.500 193.378  10.881  494.374  10.881  -25.86 22.92  -0.67 5.51   -83.31320      4.616614 
1 1 1 2   1  3  o 335.670 3.0313 307.720 26.200  26.200  1112.88  28.778  1142.90  28.778  0.17   0.09   -0.04 -0.05  -4.471436      6.062568 
1 1 1 2   1  4  o 121.521 1.2888 81.023  343.100 343.100 171.282  4.3906  125.848  4.3906  5.18   -1.57  -1.95 1.30   18.69365       2.577614 
1 1 1 2   1  5  o 376.021 3.3543 346.244 67.000  67.000  1476.34  35.650  1354.65  35.650  0.90   2.13   0.55  -0.57  16.18213       6.708608 
1 1 1 2   1  6  o 196.815 2.2372 159.460 130.900 130.900 426.844  12.408  349.961  12.408  -2.10  2.42   0.12  0.86   19.53195       4.474486 
1 1 1 2   1  7  o 432.200 5.4560 394.276 281.400 281.400 1770.42  66.623  1972.72  66.623  0.68   -3.36  0.84  0.35   -23.40381      10.91192 
1 1 1 2   1  8  o 302.715 3.9976 278.051 144.800 144.800 1001.59  34.123  836.078  34.123  -6.70  4.72   -0.87 2.43   27.33716       7.995103 
1 1 1 2   1  9  o 226.952 2.4907 168.277 299.300 299.300 509.789  15.988  520.717  15.988  0.12   -0.22  0.11  0.18   -2.407745      4.981396 
1 1 1 2   1  10 o 294.888 3.1590 237.713 241.700 241.700 851.350  26.344  889.291  26.344  -0.19  -0.35  0.05  -0.07  -6.433044      6.318025 
1 1 1 2   1  11 o 152.889 1.7907 145.590 306.800 306.800 249.215  7.7313  218.910  7.7313  1.87   -2.50  0.44  1.51   9.910706       3.581342 
1 1 1 2   1  12 o 205.760 2.2838 191.959 134.200 134.200 394.869  13.267  453.331  13.267  -2.35  2.42   0.03  1.01   -14.20638      4.567554 
1 1 1 2   1  13 o 433.493 4.4933 423.011 293.000 293.000 1940.46  55.074  1827.59  55.074  1.10   -2.60  1.07  1.11   13.01837       8.986563 
1 1 1 2   1  14 o 400.480 3.9830 390.177 226.900 226.900 1657.70  45.099  1555.85  45.099  -1.64  -1.75  0.07  -0.98  12.71512       7.965944 
1 1 1 2   1  15 o 151.572 1.7480 131.485 98.100  98.100  225.258  7.4927  234.373  7.4927  -0.11  0.74   0.88  0.25   -3.006912      3.495961 
1 1 1 2   1  16 o 210.570 2.1968 197.064 3.9000  3.9000  426.510  13.076  460.871  13.076  2.08   0.14   -1.07 -0.15  -8.159134      4.393605 
1 1 1 2   1  17 o 45.479  1.8924 14.016  254.100 254.100 20.330   2.4339  21.046   2.4339  -0.03  -0.10  0.24  -0.15  -0.7870255     3.784719 
1 1 1 2   1  18 o 83.014  1.5665 57.621  230.400 230.400 65.621   3.6748  72.302   3.6748  -0.79  -0.96  0.25  -1.32  -4.024269      3.132902 
1 1 1 2   1  19 o 474.553 4.2514 462.232 101.600 101.600 2344.16  57.030  2165.86  57.030  -0.60  2.94   0.70  0.30   18.78580       8.502774 
1 1 1 2   1  20 o 188.407 2.0372 179.947 215.000 215.000 309.777  10.786  403.412  10.786  -6.40  -4.48  -0.60 -1.65  -24.84911      4.074459 
1 1 1 2   1  21 o 358.332 3.8262 348.492 146.100 146.100 1378.56  38.704  1194.82  38.704  -3.52  2.37   -0.29 0.72   25.63794       7.652303 
1 1 1 2   1  22 o 211.363 2.3153 203.751 124.500 124.500 454.142  13.840  439.682  13.840  -0.05  0.08   0.00  0.01   3.420746       4.630558 
1 1 1 2   1  23 o 190.128 2.0875 156.158 210.000 210.000 379.884  11.215  343.757  11.215  -0.67  -0.39  -0.06 -0.10  9.500748       4.174950 
1 1 1 2   1  24 o 231.355 2.4362 221.988 31.600  31.600  525.585  15.940  545.534  15.940  0.53   0.33   -0.19 -0.37  -4.311264      4.872441 
1 1 1 2   1  25 o 283.143 2.7569 275.690 330.600 330.600 851.016  22.049  754.899  22.049  3.36   -1.89  -0.57 0.94   16.97308       5.513710 
1 1 1 2   1  26 o 191.436 2.2564 172.563 242.800 242.800 370.434  12.217  362.942  12.217  -0.14  -0.28  0.18  -0.26  1.956970       4.512900 
1 1 1 2   1  27 o 237.524 2.4901 230.908 142.800 142.800 529.117  16.703  601.228  16.703  -3.37  2.55   -0.29 1.02   -15.17973      4.980210 
1 1 1 2   1  28 o 318.455 3.1372 310.445 252.800 252.800 1037.09  28.253  994.379  28.253  -0.15  -0.49  0.08  -0.06  6.706299       6.274351 
1 1 1 2   1  29 o 124.287 2.1996 119.456 201.100 201.100 175.338  7.6836  135.155  7.6836  -2.98  -1.15  -0.36 -0.33  16.16562       4.399251 
1 1 1 2   1  30 o 72.183  2.9001 62.953  268.900 268.900 50.253   5.9178  54.167   5.9178  -0.00  -0.03  0.00  -0.00  -2.710739      5.800161 
1 1 1 2   1  31 o 161.291 2.2080 153.697 326.700 326.700 253.128  10.070  267.828  10.070  0.92   -0.61  -0.29 0.67   -4.556671      4.415957 
1 1 1 2   1  32 o 298.382 3.3404 290.686 57.100  57.100  944.173  28.157  842.616  28.157  1.13   1.75   0.12  -0.27  17.01794       6.680859 
1 1 1 2   1  33 o 119.378 2.5900 115.752 256.600 256.600 124.226  8.6858  162.596  8.6858  -0.82  -3.43  0.65  -0.33  -16.07085      5.179922 
1 1 1 2   1  34 o 164.605 3.1811 160.044 249.600 249.600 257.424  14.794  286.440  14.794  -0.36  -0.97  0.19  -0.17  -8.813873      6.362193 
1 1 1 2   1  35 o 84.076  4.5419 75.649  69.700  69.700  75.499   10.786  66.861   10.786  0.12   0.32   0.10  -0.08  5.137054       9.083807 
1 1 1 2   1  36 o 79.277  8.2172 73.529  0.0000  0.0000  63.473   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   1  37 o 55.396  11.117 50.468  0.0000  0.0000  32.357   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   1  38 o 84.854  9.0832 76.221  0.0000  0.0000  73.018   15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   1  39 o 100.722 7.2968 96.400  0.0000  0.0000  102.464  14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   1  40 o 56.006  16.766 42.481  0.0000  0.0000  33.932   20.235  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   1  41 o 60.911  13.107 53.501  0.0000  0.0000  40.184   15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   1  42 o 43.903  15.432 37.690  0.0000  0.0000  19.090   16.847  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   1  43 o 97.256  10.820 92.593  0.0000  0.0000  98.837   21.046  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   1  44 o 57.114  18.708 50.346  0.0000  0.0000  37.845   24.626  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   1  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   1  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   2  0  o 268.253 5.1893 57.302  41.300  41.300  763.251  39.325  680.545  39.325  0.54   0.48   -0.02 -0.12  15.41562       10.37870 
1 1 1 2   2  1  o 370.651 4.0834 351.239 172.000 172.000 1374.21  42.808  1377.27  42.808  -0.06  0.01   -0.97 0.28   -0.4120178     8.166774 
1 1 1 2   2  2  o 270.944 3.2328 236.703 92.500  92.500  716.768  24.769  752.800  24.769  -0.02  0.44   0.16  0.01   -6.649292      6.465608 
1 1 1 2   2  3  o 252.555 2.6135 227.092 248.900 248.900 547.491  18.517  735.667  18.517  -2.73  -7.08  1.05  -0.95  -37.25449      5.226916 
1 1 1 2   2  4  o 126.133 1.4029 92.104  182.500 182.500 183.690  4.9633  136.300  4.9633  -2.66  -0.12  -0.58 -0.05  18.78566       2.805701 
1 1 1 2   2  5  o 409.035 3.9998 391.530 286.000 286.000 1604.91  46.245  1745.13  46.245  1.04   -3.64  1.80  1.12   -17.13956      7.999673 
1 1 1 2   2  6  o 427.424 4.3882 401.072 141.500 141.500 1944.04  52.974  1716.16  52.974  -3.19  2.54   -0.17 0.73   26.65768       8.776484 
1 1 1 2   2  7  o 436.437 5.5186 402.162 194.700 194.700 1961.56  68.102  1853.51  68.102  -0.76  -0.20  -0.15 -0.09  12.37833       11.03712 
1 1 1 2   2  8  o 435.733 5.4988 389.821 349.200 349.200 1913.55  67.768  1889.35  67.768  0.13   -0.03  -0.09 0.04   2.776489       10.99757 
1 1 1 2   2  9  o 242.707 2.7219 223.869 267.900 267.900 709.609  18.421  480.247  18.421  -0.87  -23.81 5.10  -0.37  47.25073       5.443893 
1 1 1 2   2  10 o 270.390 2.9242 260.981 149.600 149.600 689.613  22.335  774.896  22.335  -4.16  2.44   -0.97 1.73   -15.77036      5.848333 
1 1 1 2   2  11 o 220.775 2.4227 211.747 252.400 252.400 487.836  15.129  487.549  15.129  -0.01  -0.02  1.16  -0.82  0.6486511E-01  4.845423 
1 1 1 2   2  12 o 58.915  1.2031 48.486  178.000 178.000 33.980   2.0044  35.459   2.0044  -0.30  0.01   -0.79 0.06   -1.255585      2.406137 
1 1 1 2   2  13 o 313.318 3.3949 303.172 130.400 130.400 1059.90  30.018  908.905  30.018  -4.04  4.74   0.25  1.54   24.09680       6.789722 
1 1 1 2   2  14 o 424.086 4.1862 413.629 258.700 258.700 1765.84  50.206  1836.85  50.206  -0.15  -0.76  0.23  -0.10  -8.372498      8.372355 
1 1 1 2   2  15 o 433.886 4.2949 422.408 303.400 303.400 1743.55  52.592  2031.66  52.592  2.55   -3.86  0.23  0.54   -33.20120      8.589791 
1 1 1 2   2  16 o 283.289 3.3627 275.100 265.000 265.000 761.485  26.916  845.671  26.916  -0.12  -1.42  0.21  -0.04  -14.85855      6.725425 
1 1 1 2   2  17 o 107.133 1.4037 85.432  311.600 311.600 121.983  4.2474  107.809  4.2474  0.60   -0.68  0.03  0.26   6.615150       2.807432 
1 1 1 2   2  18 o 404.017 3.6628 394.068 283.300 283.300 1617.61  41.854  1649.25  41.854  0.08   -0.36  0.20  0.10   -3.915802      7.325513 
1 1 1 2   2  19 o 599.755 10.655 584.576 5.5000  5.5000  3686.11  180.731 3552.10  180.731 0.21   0.02   -0.05 -0.01  11.17194       21.31086 
1 1 1 2   2  20 f 137.721 1.7965 120.372 343.400 343.400 169.850  6.9677  210.654  6.9677  2.15   -0.64  -0.32 0.21   -14.81409      3.593039 
1 1 1 2   2  21 o 688.945 6.1068 671.653 55.500  55.500  4863.75  118.976 4649.66  118.976 0.59   0.86   0.08  -0.21  15.53754       12.21358 
1 1 1 2   2  22 f 425.346 4.3526 413.681 59.400  59.400  1713.34  52.306  1911.92  52.306  1.93   3.27   0.41  -0.76  -23.34332      8.705256 
1 1 1 2   2  23 o 396.066 3.8178 386.089 7.1000  7.1000  1605.10  42.761  1535.95  42.761  0.52   0.06   -0.10 -0.02  8.729858       7.635571 
1 1 1 2   2  24 o 170.526 2.1707 164.110 258.700 258.700 353.015  10.308  234.803  10.308  -2.17  -10.89 1.73  -0.72  34.66115       4.341360 
1 1 1 2   2  25 o 161.598 1.9842 150.597 110.100 110.100 255.372  9.0676  267.159  9.0676  -0.16  0.43   0.21  0.18   -3.647278      3.968479 
1 1 1 2   2  26 o 133.385 2.1169 115.693 265.400 265.400 165.030  7.9699  191.469  7.9699  -0.06  -0.75  0.07  -0.01  -9.910797      4.233795 
1 1 1 2   2  27 f 133.008 1.7401 125.374 210.300 210.300 187.317  6.5382  166.939  6.5382  -0.69  -0.40  -0.06 -0.10  7.660492       3.480204 
1 1 1 2   2  28 o 139.950 2.1298 133.387 261.500 261.500 158.683  8.3040  237.236  8.3040  -1.98  -13.20 2.61  -0.80  -28.06496      4.259508 
1 1 1 2   2  29 o 60.936  2.6721 43.595  337.500 337.500 28.014   4.4861  47.629   4.4861  1.69   -0.70  -0.13 0.13   -16.09454      5.344109 
1 1 1 2   2  30 o 126.009 2.8722 121.564 57.600  57.600  171.759  10.213  146.847  10.213  1.01   1.59   0.24  -0.51  9.885002       5.744313 
1 1 1 2   2  31 o 147.912 2.4527 141.605 342.400 342.400 216.429  10.261  221.726  10.261  0.12   -0.04  -0.06 0.04   -1.790710      4.905483 
1 1 1 2   2  32 o 296.442 3.4266 289.006 314.300 314.300 889.004  28.730  873.637  28.730  0.17   -0.17  0.00  0.17   2.591949       6.853170 
1 1 1 2   2  33 o 114.885 2.5423 107.950 315.700 315.700 127.089  8.2563  137.445  8.2563  0.13   -0.13  -0.00 0.03   -4.507172      5.084581 
1 1 1 2   2  34 o 143.118 3.2918 139.468 92.300  92.300  183.976  13.267  228.169  13.267  -0.03  0.70   0.04  0.00   -15.43919      6.583690 
1 1 1 2   2  35 o 200.408 3.9998 195.332 110.800 110.800 395.108  22.669  412.002  22.669  -0.02  0.04   0.00  0.00   -4.214966      7.999687 
1 1 1 2   2  36 o 103.620 4.3773 96.570  38.800  38.800  98.502   12.790  117.879  12.790  0.16   0.13   -0.00 -0.01  -9.349495      8.754636 
1 1 1 2   2  37 o 163.662 3.6138 159.593 115.800 115.800 233.084  16.608  307.439  16.608  -1.03  2.14   0.15  0.18   -22.71576      7.227596 
1 1 1 2   2  38 o 216.536 3.7963 211.072 78.300  78.300  456.099  23.242  486.738  23.242  0.10   0.46   0.10  -0.04  -7.074783      7.592691 
1 1 1 2   2  39 o 238.269 4.1360 232.260 126.900 126.900 561.999  27.871  581.088  27.871  -0.13  0.17   0.02  0.07   -4.005875      8.272051 
1 1 1 2   2  40 o 49.065  15.991 45.190  0.0000  0.0000  25.007   17.992  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   2  41 o 98.702  10.323 92.777  0.0000  0.0000  100.268  20.378  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   2  42 o 35.677  14.353 30.729  0.0000  0.0000  7.6359   15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   2  43 o 150.823 9.9357 147.005 0.0000  0.0000  236.377  29.971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   2  44 o 89.106  11.515 86.850  0.0000  0.0000  84.090   20.521  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   2  45 o 168.163 9.3937 163.905 0.0000  0.0000  295.126  31.593  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   2  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   2  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   3  0  o 300.396 3.2092 213.543 86.500  86.500  867.051  27.250  939.305  27.250  0.04   0.66   0.11  -0.01  -12.02646      6.418373 
1 1 1 2   3  1  o 504.844 18.084 485.210 0.0000  0.0000  2567.89  182.592 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   3  2  o 255.877 2.8835 224.981 272.900 272.900 714.239  20.808  598.269  20.808  0.16   -3.07  0.65  0.07   22.66115       5.767070 
1 1 1 2   3  3  o 259.917 3.0098 192.811 113.500 113.500 717.341  22.096  635.542  22.096  -0.87  2.01   0.48  0.52   15.73563       6.019578 
1 1 1 2   3  4  o 434.121 4.8017 393.803 265.000 265.000 1943.13  58.939  1830.41  58.939  -0.14  -1.60  0.54  -0.09  12.98306       9.603375 
1 1 1 2   3  5  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   3  6  o 478.554 4.9047 455.757 218.000 218.000 2319.87  66.384  2265.51  66.384  -0.71  -0.56  -0.23 -0.91  5.679382       9.809379 
1 1 1 2   3  7  o 66.120  0.9823 45.486  313.400 313.400 52.210   1.8135  35.984   1.8135  2.44   -2.58  0.06  1.12   12.27028       1.964676 
1 1 1 2   3  8  o 369.667 3.8172 328.622 6.0000  6.0000  1325.30  39.897  1411.30  39.897  1.63   0.17   -0.53 -0.11  -11.63196      7.634487 
1 1 1 2   3  9  o 322.057 3.4450 313.478 86.900  86.900  989.511  31.355  1088.20  31.355  0.09   1.61   0.27  -0.03  -15.32236      6.890078 
1 1 1 2   3  10 o 416.362 4.3403 404.953 239.700 239.700 1721.17  51.112  1752.38  51.112  -0.33  -0.57  0.47  -0.84  -3.748138      8.680698 
1 1 1 2   3  11 o 187.513 2.1064 174.656 182.600 182.600 362.751  11.167  340.989  11.167  -0.21  -0.01  -0.02 -0.00  5.802856       4.212722 
1 1 1 2   3  12 o 324.053 3.4956 313.516 58.100  58.100  1176.21  31.880  933.912  31.880  5.57   8.94   0.84  -1.71  37.38507       6.991195 
1 1 1 2   3  13 o 493.175 6.2819 480.669 16.400  16.400  2410.45  87.621  2471.39  87.621  0.11   0.03   -0.01 -0.01  -6.178711      12.56376 
1 1 1 2   3  14 o 553.148 5.4137 539.004 318.800 318.800 2961.80  84.663  3171.84  84.663  0.89   -0.78  -0.02 0.16   -18.98535      10.82747 
1 1 1 2   3  15 o 187.753 2.2328 178.066 90.300  90.300  328.580  11.836  377.497  11.836  -0.01  0.90   0.08  0.00   -13.02696      4.465504 
1 1 1 2   3  16 o 150.307 1.8636 133.522 211.500 211.500 229.505  7.9222  222.442  7.9222  -0.31  -0.19  -0.17 -0.33  2.349579       3.727284 
1 1 1 2   3  17 o 285.484 2.9202 278.095 196.500 196.500 798.519  23.576  832.356  23.576  -0.45  -0.13  -0.11 -0.07  -5.926178      5.840343 
1 1 1 2   3  18 o 314.443 3.2518 305.727 334.100 334.100 994.427  28.921  984.166  28.921  0.22   -0.11  -0.30 0.39   1.631561       6.503651 
1 1 1 2   3  19 o 63.899  1.9739 50.101  307.600 307.600 34.409   3.5316  47.820   3.5316  0.62   -0.80  0.04  0.16   -10.49354      3.947839 
1 1 1 2   3  20 o 162.801 2.0746 151.354 321.500 321.500 277.754  9.5448  252.747  9.5448  1.18   -0.94  -0.15 0.67   7.680389       4.149152 
1 1 1 2   3  21 o 551.175 4.9481 537.433 6.0000  6.0000  2969.97  77.122  3115.14  77.122  1.64   0.17   -0.58 -0.12  -13.16974      9.896169 
1 1 1 2   3  22 o 346.486 3.3754 338.011 55.800  55.800  1173.92  33.073  1229.28  33.073  0.51   0.75   0.12  -0.30  -7.988770      6.750822 
1 1 1 2   3  23 o 250.195 2.4958 240.926 219.400 219.400 641.937  17.658  610.820  17.658  -0.46  -0.37  -0.04 -0.18  6.218369       4.991678 
1 1 1 2   3  24 o 118.001 2.0253 99.155  341.600 341.600 124.417  6.7291  155.008  6.7291  1.32   -0.44  -0.16 0.12   -12.96221      4.050622 
1 1 1 2   3  25 o 415.739 3.8541 403.959 185.500 185.500 1659.03  45.290  1804.49  45.290  -3.79  -0.36  -1.04 -0.20  -17.49448      7.708253 
1 1 1 2   3  26 o 118.771 2.0764 109.791 258.400 258.400 133.532  6.9677  148.947  6.9677  -0.36  -1.76  0.83  -0.36  -6.489319      4.152889 
1 1 1 2   3  27 o 145.441 2.1789 140.749 11.800  11.800  247.068  8.8767  179.013  8.8767  7.01   1.47   -1.05 -0.46  23.39595       4.357810 
1 1 1 2   3  28 o 362.163 3.7924 353.070 76.200  76.200  1319.57  38.847  1309.55  38.847  0.03   0.11   0.13  -0.07  1.383667       7.584820 
1 1 1 2   3  29 o 179.670 2.4640 174.973 197.000 197.000 343.327  12.504  303.621  12.504  -1.82  -0.56  -0.34 -0.23  11.04982       4.927931 
1 1 1 2   3  30 o 218.464 3.2764 212.917 59.800  59.800  460.967  20.235  496.139  20.235  0.24   0.42   0.03  -0.06  -8.050003      6.552857 
1 1 1 2   3  31 o 338.310 3.5541 329.797 194.200 194.200 1203.41  33.980  1093.50  33.980  -2.11  -0.53  -0.33 -0.18  16.24380       7.108269 
1 1 1 2   3  32 o 148.615 2.6612 141.885 277.200 277.200 236.282  11.167  206.741  11.167  0.13   -1.00  0.15  0.04   9.938873       5.322375 
1 1 1 2   3  33 o 143.028 3.8495 136.559 203.700 203.700 195.191  15.558  215.856  15.558  -0.35  -0.15  -0.04 -0.05  -7.223938      7.699006 
1 1 1 2   3  34 f 246.183 3.6813 239.984 100.600 100.600 593.735  25.628  623.467  25.628  -0.07  0.35   0.07  0.03   -6.038620      7.362690 
1 1 1 2   3  35 o 79.193  3.8362 69.871  13.300  13.300  64.714   8.5903  61.278   8.5903  0.15   0.03   -0.10 -0.05  2.169487       7.672431 
1 1 1 2   3  36 o 75.278  8.1148 68.183  0.0000  0.0000  57.221   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   3  37 o 115.808 3.9238 111.888 15.300  15.300  127.423  12.838  142.313  12.838  0.25   0.07   -0.03 -0.02  -6.428703      7.847623 
1 1 1 2   3  38 o 129.374 4.7576 125.803 230.900 230.900 181.733  17.372  156.249  17.372  -0.04  -0.05  0.00  -0.00  9.849205       9.515255 
1 1 1 2   3  39 o 130.829 4.7876 127.492 345.000 345.000 147.658  17.562  199.821  17.562  0.74   -0.20  -0.04 0.02   -19.93536      9.575295 
1 1 1 2   3  40 o 204.026 4.2758 198.877 54.300  54.300  424.649  24.673  415.343  24.673  0.09   0.13   0.04  -0.13  2.280624       8.551598 
1 1 1 2   3  41 o 132.488 7.8887 129.134 0.0000  0.0000  178.631  20.903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   3  42 o 44.034  15.377 39.060  0.0000  0.0000  19.567   16.703  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   3  43 o 111.618 12.057 108.793 0.0000  0.0000  132.100  26.916  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   3  44 o 155.697 7.9235 151.755 0.0000  0.0000  249.597  24.673  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   3  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   3  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   3  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   4  0  o 209.589 2.1443 167.694 329.300 329.300 413.481  12.695  466.026  12.695  1.56   -0.93  -0.17 0.32   -12.53505      4.288626 
1 1 1 2   4  1  o 104.127 1.4304 87.741  278.500 278.500 138.877  4.1043  81.751   4.1043  2.19   -14.69 4.08  1.24   27.43082       2.860844 
1 1 1 2   4  2  o 475.438 6.0120 448.957 257.500 257.500 2275.15  80.845  2252.91  80.845  -0.05  -0.24  0.47  -0.22  2.338776       12.02391 
1 1 1 2   4  3  o 166.692 2.1312 138.592 163.200 163.200 240.386  9.9743  318.177  9.9743  -3.44  1.04   -0.34 0.23   -23.33356      4.262344 
1 1 1 2   4  4  o 493.699 6.2321 456.235 33.300  33.300  2376.75  87.001  2508.95  87.001  0.79   0.52   -0.10 -0.24  -13.38828      12.46426 
1 1 1 2   4  5  o 250.115 3.2335 216.568 92.800  92.800  652.436  22.860  600.083  22.860  -0.13  2.70   1.54  0.15   10.46584       6.467002 
1 1 1 2   4  6  f 348.203 3.4446 325.614 137.600 137.600 1342.29  33.789  1091.26  33.789  -5.23  4.78   -0.08 0.95   36.04626       6.889201 
1 1 1 2   4  7  o 159.617 1.7125 145.610 286.700 286.700 252.413  7.7313  257.280  7.7313  0.07   -0.22  0.31  0.20   -1.524841      3.425097 
1 1 1 2   4  8  o 166.684 1.7632 153.509 50.000  50.000  292.787  8.3040  263.437  8.3040  0.73   0.86   0.05  -0.26  8.804153       3.526398 
1 1 1 2   4  9  o 541.877 5.5224 527.937 292.600 292.600 3087.70  84.567  2807.08  84.567  0.76   -1.83  0.18  0.18   25.89307       11.04479 
1 1 1 2   4  10 o 205.403 2.3333 195.727 153.900 153.900 413.577  13.554  430.853  13.554  -1.17  0.57   -1.07 1.38   -4.205429      4.666627 
1 1 1 2   4  11 o 256.140 2.7537 246.641 273.000 273.000 648.809  19.949  664.462  19.949  0.01   -0.16  0.05  0.01   -3.055634      5.507383 
1 1 1 2   4  12 o 185.355 2.1325 175.678 319.200 319.200 386.088  11.120  303.764  11.120  4.49   -3.88  -0.17 1.15   22.20715       4.264949 
1 1 1 2   4  13 o 231.255 2.6157 218.126 294.100 294.100 502.773  17.085  568.298  17.085  2.05   -4.59  1.56  1.74   -14.16731      5.231492 
1 1 1 2   4  14 o 292.486 3.1533 282.558 108.300 108.300 809.878  26.057  903.321  26.057  -0.54  1.62   0.20  0.15   -15.97409      6.306619 
1 1 1 2   4  15 o 332.157 3.3947 323.393 324.700 324.700 1001.39  31.784  1211.43  31.784  2.59   -1.83  -0.08 0.22   -31.61661      6.789370 
1 1 1 2   4  16 o 223.040 2.4891 210.756 257.700 257.700 504.396  15.701  490.890  15.701  -0.06  -0.26  0.12  -0.06  3.027679       4.978119 
1 1 1 2   4  17 o 84.429  1.4028 36.241  267.800 267.800 77.504   3.3407  65.334   3.3407  -0.10  -2.70  1.91  -0.14  7.207054       2.805548 
1 1 1 2   4  18 o 290.064 3.8926 282.535 329.900 329.900 820.043  31.927  864.378  31.927  0.65   -0.38  -0.14 0.24   -7.642395      7.785175 
1 1 1 2   4  19 o 431.409 4.3135 420.261 90.200  90.200  1778.01  52.592  1950.10  52.592  -0.01  2.09   0.35  0.00   -19.94543      8.627068 
1 1 1 2   4  20 o 251.112 2.6485 242.482 139.200 139.200 651.529  18.803  610.439  18.803  -1.40  1.21   -0.16 1.05   8.181702       5.296924 
1 1 1 2   4  21 o 273.082 3.0543 261.292 214.300 214.300 715.670  23.576  777.330  23.576  -0.94  -0.64  -0.09 -0.22  -11.28958      6.108500 
1 1 1 2   4  22 o 315.473 3.2091 307.477 146.000 146.000 999.056  28.634  992.947  28.634  -0.02  0.01   -0.00 0.01   0.9682007      6.418192 
1 1 1 2   4  23 o 335.774 3.4883 325.857 196.200 196.200 1054.32  33.073  1205.46  33.073  -4.18  -1.22  -0.82 -0.52  -22.50650      6.976549 
1 1 1 2   4  24 o 88.604  2.6290 59.392  150.600 150.600 76.072   6.5859  81.083   6.5859  -0.34  0.19   -0.21 0.34   -2.827759      5.257912 
1 1 1 2   4  25 o 199.873 2.3738 188.088 350.000 350.000 417.299  13.410  382.556  13.410  1.84   -0.33  -0.57 0.21   8.691299       4.747694 
1 1 1 2   4  26 o 68.052  2.8197 55.955  243.000 243.000 40.518   5.3928  52.592   5.3928  -0.37  -0.73  0.08  -0.11  -8.871292      5.639354 
1 1 1 2   4  27 o 97.610  2.5170 92.037  15.200  15.200  79.699   6.8723  112.438  6.8723  3.50   0.95   -0.56 -0.33  -16.77023      5.033916 
1 1 1 2   4  28 o 305.516 4.3623 297.993 127.500 127.500 987.554  37.654  886.523  37.654  -1.00  1.30   0.07  0.25   16.53464       8.724548 
1 1 1 2   4  29 o 73.293  3.2495 66.457  187.800 187.800 65.239   6.6336  43.524   6.6336  -3.75  -0.52  -1.14 -0.32  14.81349       6.498908 
1 1 1 2   4  30 o 75.218  2.5066 71.304  273.300 273.300 68.818   5.2496  45.672   5.2496  0.10   -1.70  0.17  0.02   15.38605       5.013254 
1 1 1 2   4  31 o 123.176 2.6177 114.662 4.3000  4.3000  146.370  9.1153  157.680  9.1153  0.43   0.03   -0.13 -0.02  -4.591232      5.235475 
1 1 1 2   4  32 o 205.760 2.7645 200.874 304.300 304.300 437.153  16.083  411.525  16.083  0.82   -1.20  0.32  0.81   6.227615       5.528938 
1 1 1 2   4  33 o 240.387 3.3485 234.308 232.300 232.300 569.157  22.764  590.395  22.764  -0.21  -0.28  0.03  -0.12  -4.417282      6.697063 
1 1 1 2   4  34 o 184.798 3.1228 180.155 172.400 172.400 338.555  16.322  346.429  16.322  -0.12  0.02   -0.05 0.01   -2.130569      6.245595 
1 1 1 2   4  35 o 232.234 3.4949 226.350 48.200  48.200  548.016  22.955  534.557  22.955  0.13   0.14   0.01  -0.09  2.897568       6.989834 
1 1 1 2   4  36 o 149.806 3.6505 145.584 289.400 289.400 218.624  15.463  232.225  15.463  0.14   -0.40  0.15  0.12   -4.539658      7.301090 
1 1 1 2   4  37 o 122.535 4.1553 118.736 137.700 137.700 138.877  14.365  163.646  14.365  -0.34  0.31   -0.01 0.06   -10.10678      8.310658 
1 1 1 2   4  38 o 114.335 4.3998 109.004 312.200 312.200 118.785  14.174  145.177  14.174  0.30   -0.33  0.00  0.04   -11.54130      8.799564 
1 1 1 2   4  39 o 76.108  11.036 72.547  0.0000  0.0000  59.464   16.799  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   4  40 o 179.586 3.9564 175.044 184.900 184.900 333.019  20.092  317.413  20.092  -0.12  -0.01  -0.02 -0.00  4.344940       7.912749 
1 1 1 2   4  41 f 80.500  11.857 76.544  0.0000  0.0000  67.577   19.090  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   4  42 o 175.307 6.8739 170.867 0.0000  0.0000  312.688  24.101  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   4  43 o 260.388 8.5409 253.794 0.0000  0.0000  699.301  44.479  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   4  44 o 144.467 8.3578 140.810 0.0000  0.0000  215.999  24.148  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   4  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   4  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   4  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   4  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   4  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   5  0  o 330.761 2.8589 323.709 227.400 227.400 1186.80  26.678  1006.36  26.678  -6.06  -6.58  0.18  -2.24  27.27725       5.717795 
1 1 1 2   5  1  o 182.410 1.9439 175.558 160.200 160.200 347.622  10.022  318.367  10.022  -2.21  0.80   -1.09 0.90   8.018982       3.887834 
1 1 1 2   5  2  o 199.691 2.3623 184.014 355.800 355.800 369.862  13.315  429.135  13.315  2.75   -0.20  -0.62 0.09   -14.84125      4.724627 
1 1 1 2   5  3  o 232.833 2.9064 224.347 79.300  79.300  552.597  19.137  532.505  19.137  0.23   1.20   1.57  -0.61  4.314636       5.812708 
1 1 1 2   5  4  o 189.480 2.4856 174.699 303.000 303.000 322.853  13.267  397.542  13.267  2.25   -3.46  0.34  0.76   -19.70869      4.971257 
1 1 1 2   5  5  o 150.822 1.9917 140.286 15.400  15.400  269.021  8.3994  189.560  8.3994  10.70  2.95   -2.54 -1.52  26.34258       3.983329 
1 1 1 2   5  6  o 133.486 1.5572 117.662 179.800 179.800 189.942  5.8701  166.891  5.8701  -1.35  0.01   -0.37 0.00   8.634094       3.114383 
1 1 1 2   5  7  o 431.884 4.2346 419.314 314.900 314.900 2056.19  51.542  1690.62  51.542  7.07   -7.09  0.00  1.72   42.32227       8.469217 
1 1 1 2   5  8  o 248.463 2.2710 235.675 322.500 322.500 653.534  15.940  582.902  15.940  1.12   -0.86  -0.05 0.17   14.21371       4.541926 
1 1 1 2   5  9  o 493.100 5.0680 480.166 93.200  93.200  2409.30  70.679  2467.29  70.679  -0.04  0.69   0.51  0.06   -5.879608      10.13599 
1 1 1 2   5  10 o 432.898 4.4941 420.493 206.000 206.000 1787.65  54.978  1969.14  54.978  -4.27  -2.09  -1.01 -1.30  -20.96274      8.988179 
1 1 1 2   5  11 f 177.202 2.0895 168.118 173.600 173.600 337.552  10.452  291.499  10.452  -3.05  0.34   -0.88 0.20   12.99467       4.179010 
1 1 1 2   5  12 o 343.887 3.6701 334.243 47.400  47.400  1185.51  35.698  1181.60  35.698  0.07   0.08   0.08  -0.93  0.5690002      7.340208 
1 1 1 2   5  13 o 424.271 4.4076 411.889 179.100 179.100 1849.98  52.878  1754.48  52.878  -2.09  0.03   -1.08 0.03   11.25412       8.815234 
1 1 1 2   5  14 o 319.179 3.3569 312.380 22.200  22.200  1015.57  30.305  1023.06  30.305  0.25   0.10   -0.86 -0.84  -1.173737      6.713733 
1 1 1 2   5  15 o 309.176 3.3908 301.852 209.000 209.000 992.231  29.637  921.313  29.637  -1.56  -0.86  -0.30 -0.47  11.46887       6.781599 
1 1 1 2   5  16 o 390.522 4.1012 381.759 40.100  40.100  1488.94  45.290  1564.35  45.290  1.63   1.37   -0.24 -1.36  -9.654297      8.202446 
1 1 1 2   5  17 o 200.122 2.3196 188.485 28.800  28.800  414.006  13.124  387.424  13.124  0.87   0.48   -0.23 -0.36  6.641525       4.639174 
1 1 1 2   5  18 o 253.999 2.7503 245.596 345.800 345.800 652.341  19.758  638.548  19.758  0.37   -0.09  -0.37 0.20   2.715042       5.500593 
1 1 1 2   5  19 o 114.872 2.2673 100.603 227.700 227.700 121.840  7.3495  142.552  7.3495  -1.93  -2.12  0.18  -1.88  -9.015381      4.534540 
1 1 1 2   5  20 o 301.724 3.0931 291.891 6.0000  6.0000  1026.02  26.248  802.671  26.248  9.11   0.95   -1.39 -0.29  37.01208       6.186253 
1 1 1 2   5  21 o 481.404 5.5560 469.328 68.800  68.800  2364.25  75.643  2281.69  75.643  0.15   0.40   0.08  -0.07  8.575195       11.11203 
1 1 1 2   5  22 o 145.310 2.6626 100.884 141.400 141.400 198.914  10.929  224.017  10.929  -0.39  0.31   -0.02 0.07   -8.637680      5.325219 
1 1 1 2   5  23 o 166.205 2.2537 156.920 234.200 234.200 276.656  10.595  276.084  10.595  -0.01  -0.01  0.04  -0.11  0.1722870      4.507447 
1 1 1 2   5  24 o 245.341 3.1657 237.964 358.600 358.600 577.223  21.953  628.478  21.953  2.03   -0.05  -0.66 0.03   -10.44583      6.331487 
1 1 1 2   5  25 o 221.309 2.6087 210.109 257.200 257.200 507.927  16.322  472.755  16.322  -0.19  -0.82  0.14  -0.07  7.946503       5.217470 
1 1 1 2   5  26 o 277.086 3.1737 270.536 153.200 153.200 792.363  24.864  745.832  24.864  -1.61  0.81   -0.48 0.65   8.396454       6.347383 
1 1 1 2   5  27 o 85.972  2.1210 73.969  222.100 222.100 77.027   5.1542  70.966   5.1542  -0.46  -0.42  -0.04 -0.38  3.524963       4.241929 
1 1 1 2   5  28 o 104.021 2.4664 92.871  142.300 142.300 111.674  7.2541  105.041  7.2541  -0.22  0.17   -0.03 0.10   3.188599       4.932837 
1 1 1 2   5  29 o 58.010  3.2881 41.771  212.500 212.500 34.839   5.3928  32.643   5.3928  -0.25  -0.16  -0.19 -0.41  1.892174       6.576114 
1 1 1 2   5  30 o 108.210 2.5420 95.196  168.800 168.800 114.824  7.7790  119.740  7.7790  -0.29  0.06   -0.23 0.09   -2.271309      5.084087 
1 1 1 2   5  31 o 37.729  10.372 25.914  0.0000  0.0000  14.890   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   5  32 o 151.273 2.7440 146.813 187.100 187.100 227.119  11.740  231.510  11.740  -0.26  -0.03  -0.48 -0.12  -1.451218      5.487950 
1 1 1 2   5  33 o 107.468 3.7465 104.230 209.500 209.500 93.826   11.215  140.452  11.215  -3.71  -2.10  -0.45 -0.74  -21.69315      7.493045 
1 1 1 2   5  34 o 138.422 2.7677 134.008 40.200  40.200  196.910  10.833  187.222  10.833  0.05   0.05   -0.00 -0.01  3.499435       5.535385 
1 1 1 2   5  35 o 31.315  12.309 22.351  0.0000  0.0000  6.0132   11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   5  36 o 37.317  12.188 18.294  0.0000  0.0000  13.792   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   5  37 o 128.188 4.2889 124.586 196.000 196.000 179.299  15.510  152.097  15.510  -0.75  -0.21  -0.13 -0.08  10.61045       8.577763 
1 1 1 2   5  38 o 119.871 4.3857 115.936 202.800 202.800 155.055  14.842  134.916  14.842  -0.45  -0.19  -0.07 -0.07  8.400520       8.771415 
1 1 1 2   5  39 o 205.724 4.1829 200.475 359.200 359.200 426.176  24.339  427.369  24.339  0.03   -0.00  -0.21 0.01   -0.2899780     8.365811 
1 1 1 2   5  40 o 56.112  13.603 49.945  0.0000  0.0000  34.361   15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   5  41 o 67.930  14.880 61.946  0.0000  0.0000  51.303   19.662  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   5  42 o 202.381 7.3691 197.259 0.0000  0.0000  418.588  29.828  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   5  43 o 125.143 11.117 121.974 0.0000  0.0000  165.364  27.823  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   5  44 o 65.595  15.261 60.591  0.0000  0.0000  49.585   19.662  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   5  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   5  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   5  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   5  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   6  0  o 152.875 1.4903 146.781 295.600 295.600 228.121  6.4428  239.479  6.4428  0.64   -1.34  1.48  1.85   -3.714905      2.980680 
1 1 1 2   6  1  o 84.011  1.1505 72.664  69.200  69.200  62.709   2.7203  78.936   2.7203  0.54   1.42   0.26  -0.23  -9.657135      2.300978 
1 1 1 2   6  2  o 153.780 1.9007 142.520 349.700 349.700 250.695  8.2563  222.871  8.2563  2.35   -0.43  -1.06 0.40   9.046417       3.801311 
1 1 1 2   6  3  o 191.302 3.4237 181.028 355.200 355.200 379.025  18.517  354.113  18.517  1.68   -0.14  -1.61 0.27   6.511154       6.847355 
1 1 1 2   6  4  o 540.393 9.6177 526.735 153.100 153.100 2908.35  146.990 2995.93  146.990 -0.32  0.16   -0.12 0.17   -8.102783      19.23534 
1 1 1 2   6  5  o 55.357  1.4294 39.705  196.100 196.100 24.101   2.1953  37.988   2.1953  -4.39  -1.27  -1.51 -0.96  -12.54370      2.858816 
1 1 1 2   6  6  o 246.828 4.1175 234.289 280.900 280.900 587.197  28.730  633.871  28.730  0.11   -0.56  0.10  0.04   -9.454773      8.234999 
1 1 1 2   6  7  o 196.249 2.0636 184.838 157.600 157.600 380.361  11.454  390.240  11.454  -0.23  0.10   -0.11 0.11   -2.516937      4.127170 
1 1 1 2   6  8  o 220.638 2.1103 214.002 133.500 133.500 534.891  13.124  441.305  13.124  -3.06  3.23   0.04  0.71   21.20827       4.220665 
1 1 1 2   6  9  o 106.339 1.2565 91.729  247.100 247.100 122.317  3.7702  104.229  3.7702  -0.59  -1.39  0.29  -0.30  8.504578       2.513031 
1 1 1 2   6  10 o 260.798 2.8145 249.688 196.600 196.600 688.706  20.760  672.289  20.760  -0.61  -0.18  -0.68 -0.44  3.147461       5.629008 
1 1 1 2   6  11 o 685.441 6.9295 668.290 339.900 339.900 4704.78  134.343 4715.62  134.343 0.05   -0.02  -0.25 0.21   -0.7902222     13.85898 
1 1 1 2   6  12 o 151.858 1.8626 142.367 221.900 221.900 269.450  7.9222  194.857  7.9222  -7.86  -7.06  -0.30 -2.79  24.56007       3.725277 
1 1 1 2   6  13 o 245.212 3.3714 238.254 307.100 307.100 527.685  23.242  680.402  23.242  4.81   -6.37  0.41  1.46   -31.13983      6.742768 
1 1 1 2   6  14 o 397.711 4.1662 388.113 86.800  86.800  1582.15  46.865  1584.15  46.865  0.00   0.04   0.56  -0.06  -0.2519836     8.332333 
1 1 1 2   6  15 f 512.810 5.2653 499.973 32.400  32.400  2687.58  76.359  2580.30  76.359  0.75   0.47   -0.13 -0.27  10.46036       10.53061 
1 1 1 2   6  16 o 151.090 3.6185 142.913 183.200 183.200 225.783  15.463  231.128  15.463  -0.40  -0.02  -1.39 -0.16  -1.768845      7.236945 
1 1 1 2   6  17 f 290.022 3.2531 276.996 342.600 342.600 865.381  26.678  818.182  26.678  2.02   -0.63  -1.34 0.93   8.137177       6.506261 
1 1 1 2   6  18 o 405.622 4.5027 394.518 50.400  50.400  1877.66  51.303  1431.77  51.303  7.10   8.58   0.26  -1.37  54.96329       9.005391 
1 1 1 2   6  19 o 374.059 3.9612 364.511 291.200 291.200 1485.27  41.854  1318.52  41.854  0.47   -1.20  0.07  0.07   22.28897       7.922460 
1 1 1 2   6  20 o 180.120 2.0998 163.361 299.400 299.400 310.732  10.690  338.650  10.690  1.10   -1.94  0.77  1.28   -7.750000      4.199626 
1 1 1 2   6  21 o 149.791 1.9285 140.293 190.300 190.300 256.231  8.1131  194.762  8.1131  -4.98  -0.91  -0.99 -0.37  20.51817       3.856958 
1 1 1 2   6  22 o 91.823  2.0250 78.860  196.200 196.200 90.294   5.2496  78.602   5.2496  -1.59  -0.46  -1.00 -0.64  6.366821       4.049927 
1 1 1 2   6  23 o 87.132  2.0535 24.295  216.200 216.200 78.506   5.0588  73.447   5.0588  -0.64  -0.47  -0.27 -0.84  2.902908       4.107041 
1 1 1 2   6  24 o 302.373 3.2345 294.371 247.800 247.800 965.601  27.632  866.669  27.632  -1.25  -3.08  0.53  -0.52  16.35922       6.468957 
1 1 1 2   6  25 o 248.904 2.7593 242.576 265.400 265.400 629.767  19.424  610.773  19.424  -0.03  -0.41  0.17  -0.03  3.815567       5.518533 
1 1 1 2   6  26 o 262.234 2.9999 255.588 49.800  49.800  713.618  22.239  664.128  22.239  0.30   0.35   0.01  -0.04  9.436218       5.999719 
1 1 1 2   6  27 o 196.456 2.5767 191.112 265.100 265.100 382.556  14.317  390.335  14.317  -0.01  -0.14  0.07  -0.01  -1.979843      5.153407 
1 1 1 2   6  28 o 81.367  3.2403 74.266  58.900  58.900  70.823   7.4450  62.041   7.4450  0.50   0.82   0.27  -0.51  5.396042       6.480579 
1 1 1 2   6  29 o 128.264 2.8570 123.874 63.400  63.400  172.666  10.356  157.155  10.356  0.44   0.88   0.26  -0.35  6.046272       5.714008 
1 1 1 2   6  30 o 154.581 2.4816 150.171 168.900 168.900 224.255  10.833  254.894  10.833  -2.26  0.44   -0.73 0.30   -9.910263      4.963190 
1 1 1 2   6  31 o 145.880 2.8339 141.578 37.700  37.700  215.617  11.692  210.940  11.692  0.22   0.17   -0.13 -0.49  1.603027       5.667778 
1 1 1 2   6  32 o 84.420  3.7177 66.806  299.200 299.200 72.254   8.8767  70.870   8.8767  0.07   -0.12  0.35  0.57   0.8197174      7.435433 
1 1 1 2   6  33 o 133.960 3.0607 129.710 282.600 282.600 179.872  11.597  180.015  11.597  0.00   -0.00  0.02  0.01   -0.5343628E-01 6.121433 
1 1 1 2   6  34 o 54.904  8.9095 43.331  0.0000  0.0000  30.496   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   6  35 o 246.612 3.5963 240.183 13.200  13.200  577.032  25.055  645.373  25.055  1.89   0.44   -0.37 -0.19  -13.85594      7.192529 
1 1 1 2   6  36 o 148.646 3.4414 145.079 157.000 157.000 230.650  14.460  213.279  14.460  -0.96  0.41   -0.49 0.51   5.843292       6.882795 
1 1 1 2   6  37 o 69.703  9.8936 66.056  0.0000  0.0000  49.490   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   6  38 o 142.496 4.0343 138.921 284.400 284.400 189.703  16.226  219.913  16.226  0.18   -0.69  0.11  0.06   -10.60005      8.068639 
1 1 1 2   6  39 o 82.986  9.2301 78.649  0.0000  0.0000  70.441   15.319  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   6  40 f 28.044  12.867 19.104  0.0000  0.0000  -10.4038 16.513  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   6  41 f 147.669 8.7098 143.928 0.0000  0.0000  224.255  25.723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   6  42 o 48.749  17.619 38.729  0.0000  0.0000  24.769   22.096  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   6  43 o 39.596  16.228 35.876  0.0000  0.0000  10.213   20.521  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   6  44 o 51.107  17.545 45.738  0.0000  0.0000  30.591   21.667  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   6  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   6  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   6  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   6  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   7  0  o 208.036 1.9070 198.972 319.600 319.600 483.063  11.167  385.515  11.167  4.41   -3.76  -0.15 0.93   23.44504       3.813910 
1 1 1 2   7  1  o 372.454 3.2255 364.270 333.700 333.700 1392.59  33.980  1384.19  33.980  0.25   -0.12  -0.84 1.09   1.127563       6.451055 
1 1 1 2   7  2  o 111.589 1.8108 104.236 198.500 198.500 87.049   5.4883  168.752  5.4883  -14.32 -4.78  -2.03 -1.53  -36.60925      3.621693 
1 1 1 2   7  3  o 57.721  1.1204 47.703  22.300  22.300  44.288   1.7658  23.910   1.7658  6.89   2.82   -1.58 -1.56  17.65237       2.240711 
1 1 1 2   7  4  o 375.339 7.0538 366.358 273.900 273.900 1394.12  74.879  1433.44  74.879  0.03   -0.49  0.53  0.07   -5.238586      14.10760 
1 1 1 2   7  5  o 174.687 3.7389 162.967 251.000 251.000 297.941  18.469  313.022  18.469  -0.06  -0.18  0.04  -0.03  -4.316528      7.477781 
1 1 1 2   7  6  o 211.012 4.1625 199.781 350.400 350.400 406.752  24.769  486.499  24.769  5.16   -0.87  -2.10 0.73   -18.89627      8.325076 
1 1 1 2   7  7  f 135.933 1.9170 128.625 35.600  35.600  136.968  7.1586  239.814  7.1586  14.98  10.72  -1.17 -3.44  -37.82957      3.833945 
1 1 1 2   7  8  o 698.031 8.2970 680.273 30.700  30.700  4728.36  163.741 5054.55  163.741 1.44   0.86   -0.20 -0.36  -23.36530      16.59399 
1 1 1 2   7  9  o 200.221 1.9262 187.997 26.500  26.500  348.529  10.833  457.053  10.833  12.36  6.15   -2.41 -3.19  -27.10124      3.852352 
1 1 1 2   7  10 o 498.946 6.4059 485.667 173.700 173.700 2389.83  90.342  2601.25  90.342  -2.17  0.24   -0.55 0.12   -21.18646      12.81189 
1 1 1 2   7  11 o 276.049 2.7873 268.669 314.100 314.100 754.804  21.762  769.885  21.762  0.27   -0.28  0.01  0.38   -2.731567      5.574644 
1 1 1 2   7  12 o 499.928 5.1268 488.708 189.000 189.000 2496.26  72.493  2509.14  72.493  -0.30  -0.05  -2.05 -0.67  -1.288757      10.25354 
1 1 1 2   7  13 o 163.733 2.0319 155.925 42.400  42.400  303.048  9.3539  235.375  9.3539  3.87   3.54   -0.10 -1.14  20.66559       4.063859 
1 1 1 2   7  14 o 366.896 3.9326 357.871 166.800 166.800 1320.86  40.804  1373.98  40.804  -0.57  0.13   -0.17 0.09   -7.238647      7.865184 
1 1 1 2   7  15 o 161.440 2.0335 142.615 16.200  16.200  284.149  9.2585  238.239  9.2585  3.79   1.10   -1.15 -0.73  14.21907       4.067020 
1 1 1 2   7  16 o 200.255 2.3937 190.567 11.800  11.800  389.142  13.554  413.338  13.554  1.34   0.28   -0.90 -0.40  -6.041321      4.787459 
1 1 1 2   7  17 o 93.864  2.0892 79.284  38.400  38.400  94.541   5.5360  81.942   5.5360  0.82   0.65   -0.10 -0.43  6.711365       4.178424 
1 1 1 2   7  18 o 179.706 2.3457 147.585 176.900 176.900 354.160  11.883  293.408  11.883  -4.14  0.22   -1.14 0.12   16.90334       4.691373 
1 1 1 2   7  19 o 172.678 2.3258 162.234 341.900 341.900 294.076  11.358  302.571  11.358  0.26   -0.09  -0.19 0.14   -2.459747      4.651540 
1 1 1 2   7  20 o 92.939  2.5439 73.212  215.400 215.400 90.628   6.6814  82.324   6.6814  -0.55  -0.39  -0.15 -0.43  4.467422       5.087768 
1 1 1 2   7  21 o 189.748 2.4369 183.064 219.800 219.800 367.666  13.076  352.920  13.076  -0.98  -0.81  -0.26 -1.41  3.885880       4.873763 
1 1 1 2   7  22 o 149.255 2.2518 143.266 256.800 256.800 234.373  9.4971  211.704  9.4971  -0.43  -1.83  0.69  -0.34  7.594040       4.503695 
1 1 1 2   7  23 o 96.228  2.0517 67.516  93.600  93.600  91.153   5.5837  94.160   5.5837  -0.02  0.30   0.42  0.05   -1.562225      4.103436 
1 1 1 2   7  24 o 231.317 2.9396 225.551 224.500 224.500 533.842  19.233  537.707  19.233  -0.06  -0.06  -0.00 -0.18  -0.8355713     5.879242 
1 1 1 2   7  25 o 113.916 2.2250 107.001 30.300  30.300  149.663  7.1109  111.483  7.1109  4.68   2.73   -0.64 -1.14  16.75764       4.449913 
1 1 1 2   7  26 o 83.198  2.8013 79.961  57.600  57.600  72.779   6.5859  65.955   6.5859  0.77   1.22   0.81  -1.72  4.101364       5.602507 
1 1 1 2   7  27 o 384.662 4.1216 375.030 50.000  50.000  1548.22  44.813  1423.47  44.813  1.16   1.38   0.05  -0.30  16.21567       8.243243 
1 1 1 2   7  28 f 92.013  2.9341 86.937  25.300  25.300  85.331   7.6359  84.328   7.6359  0.09   0.04   -0.38 -0.46  0.5446091      5.868141 
1 1 1 2   7  29 o 154.773 2.6303 148.524 42.300  42.300  227.071  11.502  253.224  11.502  1.08   0.98   -0.04 -0.46  -8.448761      5.260536 
1 1 1 2   7  30 f 167.738 2.7351 162.141 110.200 110.200 256.040  12.933  309.061  12.933  -0.96  2.61   0.37  0.32   -15.80486      5.470251 
1 1 1 2   7  31 o 102.545 3.2936 93.908  223.700 223.700 119.024  9.4971  92.776   9.4971  -1.63  -1.56  -0.03 -0.59  12.79838       6.587168 
1 1 1 2   7  32 o 43.495  10.066 35.553  0.0000  0.0000  19.949   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   7  33 o 167.118 3.2017 162.901 320.700 320.700 271.741  15.129  288.635  15.129  0.13   -0.10  -0.00 0.02   -5.054611      6.403358 
1 1 1 2   7  34 o 156.082 3.1022 151.559 350.400 350.400 221.774  13.649  268.066  13.649  2.96   -0.50  -0.70 0.24   -14.82950      6.204496 
1 1 1 2   7  35 o 186.658 3.6923 178.252 233.600 233.600 331.205  19.471  369.337  19.471  -0.36  -0.49  0.03  -0.08  -10.21432      7.384569 
1 1 1 2   7  36 o 235.564 3.6046 229.552 344.700 344.700 538.089  24.005  577.366  24.005  0.63   -0.17  -0.12 0.07   -8.336777      7.209183 
1 1 1 2   7  37 o 112.174 5.8286 107.421 0.0000  0.0000  126.755  13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   7  38 o 58.613  12.576 52.649  0.0000  0.0000  37.034   14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   7  39 o 26.429  12.391 14.431  0.0000  0.0000  -15.3672 16.560  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   7  40 o 59.198  12.148 50.228  0.0000  0.0000  38.084   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   7  41 o 59.086  16.031 54.402  0.0000  0.0000  40.041   19.424  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   7  42 o 54.551  17.046 49.031  0.0000  0.0000  34.600   20.617  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   7  43 o 56.551  15.079 54.485  0.0000  0.0000  37.129   17.372  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   7  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   7  45 o 127.228 11.385 123.226 0.0000  0.0000  176.054  28.969  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   7  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   7  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   8  0  o 454.473 4.4928 442.165 235.500 235.500 1965.66  57.698  2172.16  57.698  -2.19  -3.18  0.33  -0.86  -22.71887      8.985625 
1 1 1 2   8  1  o 272.622 2.7949 264.025 86.700  86.700  787.591  21.524  700.733  21.524  0.08   1.41   0.15  -0.02  15.93008       5.589777 
1 1 1 2   8  2  o 167.344 1.7847 155.448 218.800 218.800 277.659  8.4472  282.527  8.4472  -0.03  -0.02  -0.00 -0.01  -1.454453      3.569413 
1 1 1 2   8  3  o 552.089 9.5304 538.140 349.200 349.200 2958.75  148.756 3166.83  148.756 0.74   -0.14  -0.15 0.06   -18.84448      19.06075 
1 1 1 2   8  4  o 273.159 5.5066 264.746 208.600 208.600 775.278  42.522  719.774  42.522  -1.30  -0.71  -0.49 -0.76  10.15948       11.01312 
1 1 1 2   8  5  o 242.246 4.9060 233.986 199.100 199.100 644.227  33.502  533.412  33.502  -4.11  -1.42  -1.02 -0.80  22.87250       9.811954 
1 1 1 2   8  6  o 918.597 16.072 895.330 0.0000  0.0000  8491.12  295.269 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   8  7  o 532.634 6.7017 518.802 94.400  94.400  2657.28  100.793 3035.54  100.793 -0.24  3.17   0.45  0.07   -35.50854      13.40330 
1 1 1 2   8  8  o 309.719 3.5444 301.656 38.300  38.300  1008.55  31.021  912.389  31.021  2.31   1.82   -0.20 -0.85  15.52438       7.088877 
1 1 1 2   8  9  o 565.212 6.6089 551.780 340.600 340.600 3305.47  105.613 3100.06  105.613 2.69   -0.95  -1.06 0.85   18.17053       13.21785 
1 1 1 2   8  10 o 210.454 1.9577 205.094 28.500  28.500  462.685  11.645  423.742  11.645  3.13   1.70   -1.41 -2.17  9.252090       3.915347 
1 1 1 2   8  11 o 322.060 3.3035 315.274 212.700 212.700 988.414  30.066  1088.49  30.066  -3.28  -2.11  -0.64 -1.40  -15.53708      6.607027 
1 1 1 2   8  12 o 153.665 1.9572 137.480 182.000 182.000 250.838  8.4949  221.965  8.4949  -0.67  -0.02  -0.09 -0.01  9.394791       3.914493 
1 1 1 2   8  13 o 196.001 2.3254 107.424 292.500 292.500 371.102  12.885  397.685  12.885  0.82   -1.98  1.35  1.35   -6.781158      4.650742 
1 1 1 2   8  14 o 179.516 2.1241 170.841 31.700  31.700  288.444  10.738  358.121  10.738  5.48   3.38   -0.90 -1.78  -19.40695      4.248211 
1 1 1 2   8  15 o 103.207 1.7495 86.413  167.200 167.200 108.238  5.1065  104.850  5.1065  -0.29  0.07   -0.49 0.24   1.641563       3.498960 
1 1 1 2   8  16 o 299.303 3.3594 288.220 243.900 243.900 954.529  28.396  840.373  28.396  -0.93  -1.90  0.19  -0.24  19.07028       6.718762 
1 1 1 2   8  17 o 178.289 2.3780 168.477 85.100  85.100  282.193  11.931  355.974  11.931  0.40   4.71   0.99  -0.17  -20.69156      4.755908 
1 1 1 2   8  18 o 472.643 4.8630 460.583 24.400  24.400  2284.65  65.000  2192.87  65.000  0.42   0.19   -0.06 -0.06  9.708557       9.726010 
1 1 1 2   8  19 o 378.001 4.0897 368.277 250.400 250.400 1516.53  43.668  1348.11  43.668  -0.89  -2.48  0.33  -0.27  22.27750       8.179304 
1 1 1 2   8  20 o 158.486 2.3111 138.526 244.600 244.600 243.441  10.356  259.333  10.356  -0.38  -0.80  0.26  -0.31  -5.013733      4.622262 
1 1 1 2   8  21 o 344.727 3.6808 335.888 147.600 147.600 1199.31  35.889  1181.22  35.889  -0.17  0.11   -0.05 0.11   2.623474       7.361645 
1 1 1 2   8  22 o 233.906 2.8938 227.788 22.500  22.500  565.387  19.137  530.453  19.137  0.91   0.38   -0.20 -0.20  7.467545       5.787515 
1 1 1 2   8  23 o 91.328  2.2596 80.864  57.800  57.800  90.437   5.8223  76.788   5.8223  0.99   1.57   0.33  -0.70  7.472572       4.519283 
1 1 1 2   8  24 o 318.763 3.5633 310.340 183.300 183.300 991.468  32.118  1045.49  32.118  -1.23  -0.07  -0.42 -0.05  -8.473938      7.126632 
1 1 1 2   8  25 o 237.674 2.9250 231.413 202.700 202.700 521.004  19.615  612.634  19.615  -2.65  -1.11  -0.25 -0.25  -19.27644      5.849976 
1 1 1 2   8  26 o 81.908  2.6780 73.577  78.300  78.300  67.530   6.2041  66.861   6.2041  0.00   0.01   0.02  -0.01  0.4078522      5.356028 
1 1 1 2   8  27 o 41.572  5.5326 19.839  62.300  62.300  13.410   6.2996  22.573   6.2996  0.21   0.41   0.03  -0.05  -11.63754      11.06527 
1 1 1 2   8  28 o 107.269 2.4666 100.773 14.300  14.300  95.878   7.3972  136.395  7.3972  3.53   0.90   -0.47 -0.26  -18.88605      4.933276 
1 1 1 2   8  29 f 163.824 2.7110 159.142 221.900 221.900 281.763  12.551  256.374  12.551  -0.76  -0.68  -0.03 -0.27  7.748947       5.422072 
1 1 1 2   8  30 o 80.561  3.1004 74.286  54.300  54.300  63.568   7.0632  66.623   7.0632  0.19   0.27   0.18  -0.52  -1.895676      6.200827 
1 1 1 2   8  31 o 119.028 3.0661 115.016 264.700 264.700 133.627  10.308  150.760  10.308  -0.03  -0.38  0.05  -0.01  -7.197014      6.132286 
1 1 1 2   8  32 o 205.586 3.1198 200.495 73.100  73.100  411.429  18.135  436.484  18.135  0.18   0.59   0.16  -0.10  -6.093567      6.239575 
1 1 1 2   8  33 o 83.603  5.0429 65.615  81.900  81.900  92.298   11.549  51.542   11.549  0.25   1.76   0.17  -0.05  24.37495       10.08583 
1 1 1 2   8  34 o 64.125  7.1447 49.106  0.0000  0.0000  41.472   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   8  35 o 43.026  12.440 37.073  0.0000  0.0000  19.471   11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   8  36 o 130.334 3.8466 127.117 66.500  66.500  176.770  14.174  165.221  14.174  0.18   0.42   0.19  -0.20  4.430634       7.693236 
1 1 1 2   8  37 o 67.536  8.9038 60.724  0.0000  0.0000  46.531   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   8  38 o 25.619  11.166 7.5770  0.0000  0.0000  -1.3840  10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   8  39 o 112.814 8.3126 109.591 0.0000  0.0000  130.382  18.756  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   8  40 o 34.712  14.577 22.196  0.0000  0.0000  4.3906   17.133  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   8  41 o 68.774  10.131 60.649  0.0000  0.0000  49.538   13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   8  42 o 74.324  13.641 70.675  0.0000  0.0000  61.803   19.519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   8  43 o 59.065  17.062 52.829  0.0000  0.0000  42.570   21.285  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   8  44 o 31.888  14.669 21.909  0.0000  0.0000  -9.0199  21.619  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   8  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   8  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   9  0  o 339.429 3.5892 330.889 22.600  22.600  1140.94  34.457  1164.90  34.457  0.53   0.22   -0.46 -0.46  -3.529083      7.178416 
1 1 1 2   9  1  o 232.132 3.0123 224.819 47.800  47.800  488.885  19.710  591.779  19.710  5.92   6.52   0.32  -3.26  -22.16263      6.024525 
1 1 1 2   9  2  o 510.565 4.9389 497.608 271.500 271.500 2745.71  71.252  2477.88  71.252  0.03   -1.08  0.06  0.00   26.22845       9.877817 
1 1 1 2   9  3  o 183.981 2.3204 173.757 252.600 252.600 343.279  12.074  333.925  12.074  -0.13  -0.41  0.40  -0.28  2.542084       4.640887 
1 1 1 2   9  4  o 426.559 8.0418 415.660 36.800  36.800  1892.64  96.975  1760.11  96.975  0.49   0.37   -0.03 -0.12  15.53476       16.08360 
1 1 1 2   9  5  o 374.647 8.2165 364.696 5.9000  5.9000  1587.16  86.571  1240.83  86.571  2.93   0.30   -0.32 -0.07  46.22134       16.43305 
1 1 1 2   9  6  o 296.508 3.9977 288.772 12.900  12.900  947.896  33.455  814.507  33.455  2.17   0.50   -0.26 -0.13  22.49329       7.995423 
1 1 1 2   9  7  o 650.087 8.1396 633.755 188.400 188.400 4214.99  149.663 4268.44  149.663 -0.21  -0.03  -0.21 -0.06  -4.111084      16.27922 
1 1 1 2   9  8  o 200.859 2.9235 188.202 156.500 156.500 398.544  16.608  408.757  16.608  -0.32  0.14   -0.29 0.31   -2.542328      5.847059 
1 1 1 2   9  9  o 151.870 2.4220 139.079 316.800 316.800 229.553  10.404  231.891  10.404  0.11   -0.10  -0.05 0.71   -0.7699127     4.844069 
1 1 1 2   9  10 o 349.249 3.9666 340.334 355.200 355.200 1234.24  39.181  1207.42  39.181  0.24   -0.02  -0.11 0.02   3.839813       7.933241 
1 1 1 2   9  11 o 281.083 2.6402 271.969 330.500 330.500 709.371  20.903  875.784  20.903  9.57   -5.41  -1.46 2.43   -29.60223      5.280425 
1 1 1 2   9  12 o 104.668 1.4586 75.179  230.700 230.700 122.985  4.2952  96.928   4.2952  -0.68  -0.83  0.02  -0.11  12.44758       2.917121 
1 1 1 2   9  13 o 579.417 5.1611 564.787 6.5000  6.5000  3216.41  84.519  3513.59  84.519  1.65   0.19   -0.17 -0.04  -25.64459      10.32212 
1 1 1 2   9  14 o 138.992 1.6628 128.998 47.600  47.600  167.559  6.4905  220.724  6.4905  3.63   3.97   0.12  -1.29  -19.12508      3.325509 
1 1 1 2   9  15 o 302.605 3.3991 293.650 141.200 141.200 841.566  29.016  994.808  29.016  -4.25  3.42   -0.25 1.14   -25.32047      6.798153 
1 1 1 2   9  16 o 274.805 3.0092 267.790 192.800 192.800 773.512  23.385  738.244  23.385  -0.72  -0.16  -0.27 -0.13  6.416962       6.018431 
1 1 1 2   9  17 o 63.619  1.8952 43.824  354.100 354.100 45.958   3.3884  35.364   3.3884  2.67   -0.27  -1.73 0.36   8.326698       3.790402 
1 1 1 2   9  18 o 125.026 2.0895 119.542 273.700 273.700 123.701  7.2541  192.901  7.2541  0.63   -9.79  1.48  0.19   -27.67426      4.178905 
1 1 1 2   9  19 o 153.943 2.1603 144.291 233.000 233.000 228.551  9.4016  245.827  9.4016  -0.51  -0.68  0.08  -0.27  -5.611206      4.320625 
1 1 1 2   9  20 o 414.947 4.3604 404.212 70.000  70.000  1775.00  51.160  1678.50  51.160  0.44   1.22   0.25  -0.21  11.62778       8.720735 
1 1 1 2   9  21 f 318.238 3.5848 310.216 206.900 206.900 1037.47  32.261  992.231  32.261  -0.69  -0.35  -0.14 -0.20  7.108276       7.169657 
1 1 1 2   9  22 o 253.305 2.8919 246.815 295.500 295.500 662.028  20.712  623.276  20.712  0.34   -0.71  0.10  0.13   7.649277       5.783863 
1 1 1 2   9  23 o 147.539 2.4137 141.161 247.800 247.800 223.635  10.070  212.277  10.070  -0.20  -0.49  0.18  -0.18  3.849258       4.827362 
1 1 1 2   9  24 o 247.410 3.4577 241.152 87.400  87.400  612.109  24.196  615.354  24.196  0.00   0.04   0.07  -0.01  -0.6558533     6.915349 
1 1 1 2   9  25 o 127.698 2.3265 121.860 62.300  62.300  168.895  8.3994  157.728  8.3994  0.19   0.36   0.06  -0.09  4.372597       4.653094 
1 1 1 2   9  26 o 91.510  2.3957 84.677  290.400 290.400 72.684   6.1564  95.830   6.1564  0.22   -0.58  0.03  0.02   -12.64674      4.791311 
1 1 1 2   9  27 o 108.173 2.6950 97.361  314.100 314.100 104.754  8.2085  130.430  8.2085  1.01   -1.04  0.01  0.23   -11.86785      5.390074 
1 1 1 2   9  28 o 36.994  6.0798 27.022  292.100 292.100 15.463   6.2519  13.315   6.2519  0.02   -0.05  0.01  0.01   2.796535       12.15961 
1 1 1 2   9  29 o 128.977 2.8509 125.718 13.200  13.200  124.751  10.118  214.806  10.118  6.40   1.50   -0.52 -0.26  -34.91139      5.701855 
1 1 1 2   9  30 o 148.930 2.7757 141.253 116.000 116.000 222.251  11.692  222.346  11.692  -0.00  0.00   0.11  0.15   -0.3204346E-01 5.551471 
1 1 1 2   9  31 o 38.444  9.1763 30.031  0.0000  0.0000  15.558   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   9  32 o 38.549  10.184 27.242  0.0000  0.0000  15.653   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   9  33 o 19.565  9.0751 10.665  0.0000  0.0000  -7.2541  8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   9  34 o 85.872  4.4217 78.154  103.800 103.800 86.190   10.642  63.234   10.642  -0.22  0.89   0.12  0.06   13.36594       8.843497 
1 1 1 2   9  35 o 183.056 3.8487 178.458 180.200 180.200 317.795  19.901  357.263  19.901  -1.35  -0.00  -0.39 -0.00  -10.78026      7.697331 
1 1 1 2   9  36 f 20.582  9.8257 10.216  0.0000  0.0000  -14.2218 11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   9  37 f 86.728  7.9515 83.104  0.0000  0.0000  76.597   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   9  38 o 44.505  13.016 40.312  0.0000  0.0000  21.476   12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   9  39 o 98.026  7.9600 92.898  0.0000  0.0000  98.598   15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   9  40 o 99.713  9.5005 96.527  0.0000  0.0000  103.513  18.946  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   9  41 o 69.933  13.142 66.234  0.0000  0.0000  54.405   17.706  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   9  42 o 127.543 7.4649 124.288 0.0000  0.0000  168.227  19.042  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   9  43 o 83.959  12.363 79.089  0.0000  0.0000  77.886   20.760  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   9  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   9  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   10 0  o 426.047 4.3960 415.112 141.900 141.900 1809.22  52.974  1824.97  52.974  -0.08  0.06   -0.02 0.09   -1.848267      8.792077 
1 1 1 2   10 1  f 701.110 7.1974 683.682 166.700 166.700 4809.49  142.695 5051.07  142.695 -1.33  0.31   -0.37 0.18   -17.22833      14.39480 
1 1 1 2   10 2  o 127.822 1.4788 121.033 354.000 354.000 167.702  5.3451  159.160  5.3451  1.49   -0.16  -3.07 0.66   3.341614       2.957656 
1 1 1 2   10 3  o 299.510 3.0553 291.932 223.200 223.200 860.752  25.866  935.058  25.866  -2.05  -1.93  -0.07 -1.18  -12.40469      6.110681 
1 1 1 2   10 4  o 274.781 3.6685 267.883 354.000 354.000 788.497  28.491  723.402  28.491  1.24   -0.13  -0.29 0.06   11.84497       7.336908 
1 1 1 2   10 5  f 753.592 9.3694 734.616 149.200 149.200 5890.63  199.630 5525.11  199.630 -0.84  0.50   -0.08 0.15   24.25177       18.73884 
1 1 1 2   10 6  o 184.311 2.7778 175.685 156.500 156.500 361.128  14.460  319.226  14.460  -1.43  0.62   -0.27 0.29   11.36711       5.555623 
1 1 1 2   10 7  o 252.834 3.5081 245.003 211.700 211.700 716.482  24.960  567.296  24.960  -5.78  -3.57  -0.62 -1.23  29.50266       7.016289 
1 1 1 2   10 8  o 251.271 5.2637 240.332 117.800 117.800 696.390  37.273  571.639  37.273  -0.82  1.55   0.12  0.17   24.82390       10.52739 
1 1 1 2   10 9  o 468.663 5.9152 456.471 262.300 262.300 2205.47  78.411  2197.84  78.411  -0.01  -0.07  0.37  -0.10  0.8146667      11.83042 
1 1 1 2   10 10 o 146.120 5.6340 125.659 0.0000  0.0000  213.756  16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   10 11 o 109.163 1.6774 98.556  0.1000  0.1000  133.055  5.1542  106.091  5.1542  0.94   0.00   -0.09 -0.00  12.35040       3.354728 
1 1 1 2   10 12 o 161.141 1.7801 149.202 42.000  42.000  257.853  8.1131  261.623  8.1131  0.09   0.08   -0.02 -0.17  -1.169846      3.560193 
1 1 1 2   10 13 o 134.300 1.6040 118.510 77.200  77.200  202.446  6.0610  159.637  6.0610  0.79   3.46   0.72  -0.35  15.93758       3.208069 
1 1 1 2   10 14 o 301.365 2.7328 294.009 56.700  56.700  888.002  23.289  929.904  23.289  0.42   0.64   0.10  -0.24  -6.951996      5.465583 
1 1 1 2   10 15 o 512.130 4.5920 499.185 224.000 224.000 2528.71  66.480  2730.39  66.480  -1.50  -1.45  -0.01 -0.32  -19.69049      9.184050 
1 1 1 2   10 16 o 310.001 2.9340 302.038 355.100 355.100 976.578  25.723  947.371  25.723  0.40   -0.03  -0.11 0.02   4.710785       5.867942 
1 1 1 2   10 17 o 247.453 2.7484 241.211 135.600 135.600 599.605  19.233  626.331  19.233  -0.58  0.56   -0.01 0.34   -5.400101      5.496836 
1 1 1 2   10 18 o 159.530 2.0845 146.957 43.400  43.400  263.103  9.4016  246.352  9.4016  0.42   0.39   -0.01 -0.14  5.250153       4.168915 
1 1 1 2   10 19 f 136.781 2.0992 122.042 44.900  44.900  177.677  8.1131  197.005  8.1131  1.45   1.45   -0.01 -1.00  -7.065399      4.198363 
1 1 1 2   10 20 o 37.682  4.2803 22.266  200.600 200.600 20.617   4.2474  9.4016   4.2474  -0.56  -0.21  -0.03 -0.03  15.36650       8.560539 
1 1 1 2   10 21 o 110.274 1.9462 105.770 352.200 352.200 114.013  6.0610  129.619  6.0610  2.03   -0.28  -0.91 0.25   -7.075897      3.892451 
1 1 1 2   10 22 o 151.079 2.2707 146.908 118.900 118.900 214.090  9.6880  243.393  9.6880  -0.43  0.77   0.06  0.09   -9.697754      4.541352 
1 1 1 2   10 23 o 215.571 2.6702 210.411 83.100  83.100  481.393  16.274  449.752  16.274  0.18   1.44   0.56  -0.14  7.338898       5.340419 
1 1 1 2   10 24 o 254.826 3.1606 248.428 190.500 190.500 623.038  22.764  679.352  22.764  -1.12  -0.21  -0.18 -0.07  -11.04961      6.321261 
1 1 1 2   10 25 o 48.863  4.9041 26.821  223.900 223.900 23.576   6.7768  24.482   6.7768  -0.04  -0.04  -0.00 -0.10  -0.9278488     9.808145 
1 1 1 2   10 26 o 178.369 2.7727 173.927 309.000 309.000 309.109  13.983  328.676  13.983  0.32   -0.39  0.03  0.13   -5.484955      5.545305 
1 1 1 2   10 27 o 199.210 2.6515 193.954 67.500  67.500  390.144  14.938  405.273  14.938  0.22   0.54   0.26  -0.26  -3.797134      5.302920 
1 1 1 2   10 28 o 55.006  4.6021 45.254  180.400 180.400 31.116   7.1586  29.780   7.1586  -0.11  -0.00  -0.26 -0.00  1.214661       9.204158 
1 1 1 2   10 29 o 116.342 2.7368 110.848 86.200  86.200  122.460  8.9721  149.520  8.9721  0.11   1.63   0.31  -0.04  -11.62926      5.473562 
1 1 1 2   10 30 o 67.153  4.9985 58.975  73.700  73.700  40.518   9.4494  50.635   9.4494  0.07   0.23   0.03  -0.02  -7.533192      9.997092 
1 1 1 2   10 31 o 172.304 3.0412 167.874 200.400 200.400 277.468  14.794  318.749  14.794  -1.79  -0.67  -0.34 -0.29  -11.97920      6.082414 
1 1 1 2   10 32 o 69.095  6.0436 61.373  0.0000  0.0000  48.058   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   10 33 o 154.614 3.3836 150.618 229.300 229.300 234.898  14.794  245.397  14.794  -0.31  -0.36  0.06  -0.41  -3.395309      6.767267 
1 1 1 2   10 34 o 55.412  10.201 49.959  0.0000  0.0000  32.357   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   10 35 o 28.708  11.469 11.585  0.0000  0.0000  4.6292   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   10 36 o 112.354 6.0529 109.139 0.0000  0.0000  127.614  13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   10 37 o 105.047 7.1782 101.909 0.0000  0.0000  112.390  15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   10 38 o 47.846  10.954 32.951  0.0000  0.0000  24.912   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   10 39 o 30.408  13.232 19.175  0.0000  0.0000  -0.2863  15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   10 40 o 131.969 7.5762 128.628 0.0000  0.0000  179.156  19.996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   10 41 o 62.558  14.945 57.751  0.0000  0.0000  45.958   18.469  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   10 42 o 72.901  13.326 69.792  0.0000  0.0000  60.848   18.708  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   10 43 o 81.623  9.2965 78.319  0.0000  0.0000  70.775   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   10 44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   10 45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   11 0  f 435.747 4.9671 425.121 359.100 359.100 2018.49  61.135  1789.08  61.135  3.20   -0.05  -0.57 0.02   26.32370       9.934167 
1 1 1 2   11 1  o 55.986  1.2662 29.725  230.700 230.700 32.309   2.0044  30.400   2.0044  -0.26  -0.31  0.17  -0.83  1.704868       2.532482 
1 1 1 2   11 2  o 542.940 4.6336 529.122 36.900  36.900  2954.31  71.157  2950.45  71.157  0.02   0.01   -0.03 -0.11  0.3559570      9.267191 
1 1 1 2   11 3  o 189.077 2.2839 178.270 359.000 359.000 323.283  12.170  393.724  12.170  5.01   -0.09  -1.36 0.05   -18.62753      4.567785 
1 1 1 2   11 4  o 351.717 4.6797 342.929 158.300 158.300 1284.45  46.531  1194.53  46.531  -1.24  0.49   -0.28 0.27   12.78189       9.359412 
1 1 1 2   11 5  o 120.130 2.2747 101.977 164.700 164.700 171.473  7.6359  119.596  7.6359  -1.67  0.46   -0.10 0.06   21.59162       4.549453 
1 1 1 2   11 6  o 213.328 4.3601 204.391 209.800 209.800 491.987  26.248  420.974  26.248  -1.82  -1.04  -0.26 -0.45  16.64421       8.720265 
1 1 1 2   11 7  o 152.761 2.4872 118.816 355.800 355.800 244.490  10.738  222.728  10.738  0.89   -0.07  -0.31 0.05   7.122925       4.974460 
1 1 1 2   11 8  o 353.954 4.7036 342.984 280.100 280.100 1310.36  47.056  1201.31  47.056  0.19   -1.09  0.17  0.06   15.40448       9.407212 
1 1 1 2   11 9  o 200.900 4.1332 192.533 71.500  71.500  458.485  23.337  353.349  23.337  0.94   2.80   0.31  -0.24  26.16631       8.266400 
1 1 1 2   11 10 o 136.772 2.3826 124.053 201.800 201.800 179.347  9.2107  195.144  9.2107  -0.77  -0.31  -0.29 -0.28  -5.774841      4.765119 
1 1 1 2   11 11 o 192.821 3.1380 184.961 108.300 108.300 435.625  16.942  313.690  16.942  -3.01  9.13   1.29  0.96   31.61879       6.275982 
1 1 1 2   11 12 o 117.911 3.4042 108.646 34.200  34.200  173.811  11.120  108.429  11.120  1.43   0.98   -0.03 -0.07  27.72511       6.808465 
1 1 1 2   11 13 o 362.904 3.1710 353.740 264.300 264.300 1331.07  32.548  1305.92  32.548  -0.02  -0.15  0.03  -0.01  3.465179       6.342049 
1 1 1 2   11 14 o 199.109 2.0762 192.292 246.300 246.300 399.546  11.692  393.771  11.692  -0.17  -0.38  0.66  -0.72  1.450134       4.152474 
1 1 1 2   11 15 o 113.980 1.5595 109.448 295.600 295.600 170.805  4.8679  94.685   4.8679  9.62   -20.04 2.75  3.43   33.39175       3.119059 
1 1 1 2   11 16 o 343.329 3.2053 334.565 35.200  35.200  1147.05  31.116  1214.58  31.116  1.09   0.77   -0.11 -0.31  -9.834534      6.410522 
1 1 1 2   11 17 o 120.543 1.6161 114.668 115.800 115.800 130.812  5.4883  160.687  5.4883  -1.73  3.58   0.65  0.82   -12.39194      3.232216 
1 1 1 2   11 18 f 232.450 2.3855 225.275 277.500 277.500 502.869  15.653  580.229  15.653  0.72   -5.51  1.42  0.38   -16.64035      4.770922 
1 1 1 2   11 19 o 193.929 2.0292 188.634 320.500 320.500 357.501  11.120  395.776  11.120  1.98   -1.63  -0.15 0.77   -9.868225      4.058425 
1 1 1 2   11 20 o 110.729 1.9509 105.062 253.500 253.500 105.423  6.0610  141.311  6.0610  -2.00  -6.74  1.78  -1.16  -16.20557      3.901726 
1 1 1 2   11 21 o 346.818 3.7417 337.885 147.300 147.300 1228.99  36.700  1184.32  36.700  -0.76  0.49   -0.18 0.39   6.439941       7.483479 
1 1 1 2   11 22 f 163.822 2.1945 156.477 177.400 177.400 261.242  10.165  276.227  10.165  -0.54  0.02   -0.19 0.02   -4.573669      4.388916 
1 1 1 2   11 23 o 137.363 2.4020 132.070 135.600 135.600 173.000  9.3062  205.643  9.3062  -0.24  0.23   -0.00 0.01   -11.88214      4.804047 
1 1 1 2   11 24 o 160.555 2.4488 156.815 82.200  82.200  254.656  11.120  261.767  11.120  0.06   0.43   0.53  -0.15  -2.214462      4.897613 
1 1 1 2   11 25 o 37.039  5.5767 21.833  351.100 351.100 19.710   5.8223  9.0676   5.8223  0.56   -0.09  -0.06 0.02   14.43427       11.15332 
1 1 1 2   11 26 o 238.150 2.8978 231.812 64.500  64.500  567.487  19.519  569.635  19.519  0.03   0.07   0.31  -0.38  -0.4508667     5.795566 
1 1 1 2   11 27 o 246.215 3.1375 239.976 171.600 171.600 566.389  21.810  651.004  21.810  -0.46  0.07   -0.01 0.00   -17.18311      6.275056 
1 1 1 2   11 28 o 81.678  3.3143 78.178  109.400 109.400 45.338   7.3018  92.680   7.3018  -0.99  2.81   0.16  0.13   -28.98096      6.628655 
1 1 1 2   11 29 o 144.699 3.8061 141.033 328.200 328.200 198.484  15.558  222.585  15.558  0.12   -0.08  -0.00 0.01   -8.327850      7.612267 
1 1 1 2   11 30 o 190.319 2.9523 185.399 5.7000  5.7000  365.996  15.892  360.555  15.892  0.15   0.02   -0.21 -0.04  1.429337       5.904659 
1 1 1 2   11 31 o 78.488  4.4565 70.473  276.000 276.000 51.876   9.7834  73.113   9.7834  0.08   -0.76  0.09  0.02   -13.52900      8.912910 
1 1 1 2   11 32 o 93.359  4.0581 88.367  266.300 266.300 76.359   10.642  99.934   10.642  -0.08  -1.23  0.25  -0.03  -12.62637      8.116200 
1 1 1 2   11 33 o 122.035 3.5896 118.929 265.900 265.900 131.241  12.313  169.659  12.313  -0.07  -0.98  0.09  -0.01  -15.74058      7.179115 
1 1 1 2   11 34 o 26.358  10.947 16.510  0.0000  0.0000  2.0999   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   11 35 o 141.157 3.2356 137.288 95.000  95.000  175.720  12.838  227.071  12.838  -0.13  1.47   0.14  0.02   -18.18938      6.471115 
1 1 1 2   11 36 o 182.776 5.4702 178.147 0.0000  0.0000  337.791  19.996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   11 37 o 50.335  12.622 39.323  0.0000  0.0000  28.062   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   11 38 o 74.314  10.211 67.878  0.0000  0.0000  58.032   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   11 39 o 47.560  12.665 36.938  0.0000  0.0000  25.389   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   11 40 o 33.304  13.957 26.908  0.0000  0.0000  5.2496   15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   11 41 o 44.724  16.534 31.271  0.0000  0.0000  22.001   19.567  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   11 42 o 39.778  15.749 30.082  0.0000  0.0000  14.747   18.565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   11 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   12 0  o 285.689 3.0386 278.220 179.100 179.100 858.556  24.530  776.232  24.530  -2.10  0.03   -0.48 0.02   14.40796       6.077232 
1 1 1 2   12 1  o 262.368 2.4441 255.553 248.600 248.600 700.542  18.135  677.062  18.135  -0.14  -0.36  0.11  -0.10  4.474670       4.888120 
1 1 1 2   12 2  o 194.226 1.8523 175.714 314.800 314.800 397.351  10.165  357.883  10.165  0.64   -0.65  0.00  0.14   10.16028       3.704591 
1 1 1 2   12 3  o 315.384 3.4524 306.549 268.100 268.100 960.542  30.782  1031.70  30.782  -0.08  -2.27  0.79  -0.05  -11.28098      6.904806 
1 1 1 2   12 4  f 505.555 6.5000 492.678 314.100 314.100 2719.79  92.823  2417.75  92.823  0.89   -0.92  0.00  0.09   29.87271       12.99997 
1 1 1 2   12 5  o 245.683 3.5047 238.750 118.200 118.200 629.099  24.339  580.134  24.339  -1.12  2.09   0.62  0.93   9.965073       7.009476 
1 1 1 2   12 6  o 64.540  5.1714 38.664  65.100  65.100  51.781   9.2585  32.834   9.2585  0.18   0.39   0.02  -0.02  14.67817       10.34286 
1 1 1 2   12 7  o 382.717 4.9605 372.910 158.900 158.900 1597.94  53.546  1344.82  53.546  -1.98  0.76   -0.10 0.09   33.06995       9.920973 
1 1 1 2   12 8  o 203.007 3.0285 197.611 60.100  60.100  434.194  17.372  391.433  17.372  1.20   2.08   0.44  -0.75  10.53185       6.056915 
1 1 1 2   12 9  o 263.702 3.7270 256.783 292.000 292.000 754.995  27.728  640.362  27.728  0.88   -2.19  0.18  0.18   21.73538       7.454059 
1 1 1 2   12 10 o 443.127 5.7312 431.972 9.3000  9.3000  2163.95  71.586  1788.65  71.586  2.00   0.33   -0.09 -0.03  42.34698       11.46235 
1 1 1 2   12 11 o 182.181 2.8152 175.141 290.400 290.400 363.419  14.460  302.523  14.460  1.29   -3.46  0.57  0.49   16.71300       5.630312 
1 1 1 2   12 12 o 434.119 5.7718 423.246 257.500 257.500 2057.29  70.679  1737.35  70.679  -0.95  -4.28  0.53  -0.24  36.84958       11.54363 
1 1 1 2   12 13 o 134.696 2.5787 128.621 287.100 287.100 201.205  9.7834  163.025  9.7834  0.52   -1.69  0.18  0.12   14.17241       5.157347 
1 1 1 2   12 14 o 93.660  2.5864 88.652  58.800  58.800  73.447   6.7768  103.466  6.7768  2.15   3.54   0.44  -0.84  -16.02521      5.172848 
1 1 1 2   12 15 o 101.482 1.3333 96.165  228.700 228.700 95.019   3.8179  111.340  3.8179  -1.30  -1.48  0.07  -0.55  -8.041641      2.666530 
1 1 1 2   12 16 o 72.570  1.5587 67.612  275.600 275.600 50.588   3.1975  54.835   3.1975  0.11   -1.15  1.51  0.30   -2.926430      3.117480 
1 1 1 2   12 17 o 99.211  1.4973 90.382  77.400  77.400  101.748  4.1997  95.257   4.1997  0.24   1.09   1.04  -0.49  3.271065       2.994501 
1 1 1 2   12 18 o 142.042 1.7766 135.311 96.500  96.500  222.490  7.1109  182.306  7.1109  -0.86  7.58   3.02  0.69   14.14502       3.553107 
1 1 1 2   12 19 o 206.738 2.0491 201.842 152.800 152.800 439.491  11.979  416.297  11.979  -0.98  0.50   -0.28 0.39   5.609497       4.098225 
1 1 1 2   12 20 o 187.998 2.1212 183.290 27.200  27.200  332.350  11.263  375.970  11.263  0.82   0.42   -0.05 -0.07  -11.60114      4.242304 
1 1 1 2   12 21 o 39.175  2.7777 26.196  39.000  39.000  9.4016   2.8634  22.812   2.8634  1.75   1.42   -0.06 -0.27  -17.11598      5.555472 
1 1 1 2   12 22 o 231.416 2.4459 226.268 107.600 107.600 504.491  15.988  569.300  15.988  -1.74  5.48   1.97  1.39   -14.00276      4.891810 
1 1 1 2   12 23 o 326.633 3.1822 318.367 324.700 324.700 1081.95  29.398  1058.28  29.398  0.38   -0.27  -0.10 0.29   3.623505       6.364484 
1 1 1 2   12 24 o 183.070 4.0405 177.877 311.300 311.300 353.254  20.903  320.658  20.903  1.11   -1.27  0.12  0.88   8.902466       8.080969 
1 1 1 2   12 25 o 119.000 2.5653 113.470 163.000 163.000 125.848  8.5903  158.874  8.5903  -1.79  0.55   -0.23 0.15   -13.87608      5.130555 
1 1 1 2   12 26 o 55.882  4.5003 46.633  273.400 273.400 23.528   6.9200  40.422   6.9200  0.05   -0.91  0.10  0.01   -15.11600      9.000584 
1 1 1 2   12 27 o 177.075 2.7862 172.564 7.0000  7.0000  269.593  13.840  362.512  13.840  2.01   0.25   -0.09 -0.02  -26.23708      5.572389 
1 1 1 2   12 28 o 91.082  3.7433 85.676  303.000 303.000 80.892   9.6403  85.808   9.6403  0.29   -0.45  0.39  0.88   -2.698441      7.486610 
1 1 1 2   12 29 o 21.423  9.0899 8.0345  0.0000  0.0000  0.2386   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   12 30 o 147.497 3.1439 143.554 294.700 294.700 190.371  13.029  248.356  13.029  1.08   -2.34  0.23  0.26   -19.65623      6.287760 
1 1 1 2   12 31 o 76.304  5.7228 71.301  0.0000  0.0000  58.653   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   12 32 o 65.130  6.5948 61.143  0.0000  0.0000  42.904   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   12 33 o 24.637  10.501 8.4170  0.0000  0.0000  0.3341   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   12 34 o 64.364  7.0069 59.220  0.0000  0.0000  42.140   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   12 35 o 92.590  6.0821 89.282  0.0000  0.0000  87.001   11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   12 36 o 119.706 6.0001 116.675 0.0000  0.0000  145.558  14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   12 37 o 61.695  9.7081 59.236  0.0000  0.0000  39.850   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   12 38 o 83.883  8.2212 80.759  0.0000  0.0000  73.113   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   12 39 o 59.693  10.963 55.796  0.0000  0.0000  39.277   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   12 40 o 62.726  12.693 58.742  0.0000  0.0000  44.765   15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   12 41 o 86.642  6.9403 84.021  0.0000  0.0000  77.886   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   12 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   13 0  o 394.054 4.0841 383.639 8.1000  8.1000  1630.44  45.481  1483.89  45.481  3.42   0.49   -0.80 -0.23  18.59653       8.168127 
1 1 1 2   13 1  o 162.985 1.7082 156.664 334.800 334.800 263.962  7.8745  267.541  7.8745  0.21   -0.10  -0.31 0.37   -1.098053      3.416372 
1 1 1 2   13 2  o 322.814 2.8843 314.991 225.100 225.100 978.678  26.296  1109.97  26.296  -4.88  -4.89  0.01  -1.83  -20.33508      5.768573 
1 1 1 2   13 3  o 183.848 2.3034 177.698 309.400 309.400 290.926  11.883  389.142  11.883  6.72   -8.20  0.40  1.98   -26.71127      4.606855 
1 1 1 2   13 4  o 113.388 2.3793 108.243 119.900 119.900 152.574  7.5404  106.807  7.5404  -2.92  5.07   0.56  0.96   20.18172       4.758589 
1 1 1 2   13 5  f 306.240 4.1439 298.494 81.900  81.900  999.724  35.841  882.514  35.841  0.11   0.81   0.04  -0.01  19.13699       8.287754 
1 1 1 2   13 6  o 307.219 4.0517 299.002 219.400 219.400 1021.92  35.125  873.303  35.125  -3.25  -2.66  -0.14 -0.71  24.18680       8.103302 
1 1 1 2   13 7  o 337.916 4.5091 330.357 318.600 318.600 1156.83  43.095  1134.02  43.095  0.54   -0.47  -0.16 1.25   3.375427       9.018153 
1 1 1 2   13 8  o 206.782 4.5364 201.181 273.100 273.100 481.297  26.391  379.597  26.391  0.27   -4.97  1.15  0.12   24.59113       9.072764 
1 1 1 2   13 9  o 251.844 3.4979 245.603 141.200 141.200 621.797  24.912  649.334  24.912  -0.91  0.73   -0.19 0.87   -5.467056      6.995824 
1 1 1 2   13 10 f 140.792 2.8214 131.271 320.200 320.200 212.420  11.215  185.026  11.215  1.25   -1.04  -0.08 0.43   9.728424       5.642754 
1 1 1 2   13 11 o 318.530 4.2972 310.390 109.900 109.900 1045.73  38.704  990.609  38.704  -0.28  0.78   0.18  0.15   8.652466       8.594366 
1 1 1 2   13 12 o 151.883 2.7330 145.371 269.300 269.300 228.789  11.740  233.275  11.740  -0.00  -0.26  0.48  -0.01  -1.476822      5.465933 
1 1 1 2   13 13 f 316.343 4.3217 308.517 117.600 117.600 1034.13  38.657  975.862  38.657  -0.60  1.14   0.29  0.42   9.210083       8.643461 
1 1 1 2   13 14 o 96.352  3.0650 92.463  307.200 307.200 91.248   8.3517  94.828   8.3517  0.25   -0.32  0.22  0.78   -1.857407      6.129984 
1 1 1 2   13 15 o 195.995 3.1890 191.041 125.200 125.200 406.657  17.658  363.944  17.658  -0.29  0.41   0.01  0.04   10.89644       6.377962 
1 1 1 2   13 16 o 213.241 2.0098 208.309 317.900 317.900 452.281  12.122  458.008  12.122  0.23   -0.21  -0.07 0.65   -1.342834      4.019692 
1 1 1 2   13 17 o 56.845  1.7884 35.311  50.100  50.100  29.016   2.8634  35.841   2.8634  0.53   0.63   0.04  -0.21  -6.002811      3.576859 
1 1 1 2   13 18 o 81.709  1.5903 70.586  196.900 196.900 65.621   3.6748  68.007   3.6748  -0.15  -0.04  -0.10 -0.07  -1.460182      3.180504 
1 1 1 2   13 19 o 77.260  1.7519 68.986  242.700 242.700 72.397   3.7702  48.297   3.7702  -1.82  -3.54  0.43  -0.60  15.59715       3.503844 
1 1 1 2   13 20 o 60.159  2.1300 55.302  151.700 151.700 23.910   3.4361  51.112   3.4361  -8.28  4.46   -1.22 1.85   -22.60908      4.259939 
1 1 1 2   13 21 o 149.045 1.9813 145.200 103.900 103.900 218.815  8.3517  226.021  8.3517  -0.14  0.58   0.66  0.35   -2.417496      3.962658 
1 1 1 2   13 22 o 154.459 2.2281 149.452 319.400 319.400 266.444  9.6880  212.897  9.6880  4.57   -3.92  -0.24 1.59   17.33350       4.456120 
1 1 1 2   13 23 o 147.627 2.1092 142.906 8.4000  8.4000  237.952  8.7812  199.344  8.7812  1.74   0.26   -0.22 -0.07  13.07648       4.218452 
1 1 1 2   13 24 o 155.137 2.9683 150.946 164.500 164.500 283.720  12.885  202.302  12.885  -3.96  1.10   -0.36 0.22   26.24040       5.936565 
1 1 1 2   13 25 o 264.349 4.4107 257.837 94.600  94.600  709.705  32.977  696.771  32.977  -0.03  0.36   0.59  0.09   2.446228       8.821381 
1 1 1 2   13 26 f 248.537 2.7537 241.372 332.100 332.100 540.809  19.233  702.928  19.233  10.38  -5.50  -1.30 1.92   -32.61465      5.507358 
1 1 1 2   13 27 o 113.633 2.4536 110.080 295.600 295.600 105.948  7.7790  155.199  7.7790  1.96   -4.10  0.45  0.56   -21.67123      4.907256 
1 1 1 2   13 28 o 230.561 2.8032 224.662 342.200 342.200 524.201  18.278  542.336  18.278  0.35   -0.11  -0.13 0.09   -3.932800      5.606372 
1 1 1 2   13 29 o 107.987 2.6831 103.641 107.000 107.000 104.993  8.1608  129.619  8.1608  -0.17  0.55   0.04  0.03   -11.40213      5.366161 
1 1 1 2   13 30 o 25.919  9.4995 19.819  0.0000  0.0000  5.5837   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   13 31 o 91.935  5.0872 88.173  0.0000  0.0000  85.140   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   13 32 o 38.524  9.6694 34.100  0.0000  0.0000  15.892   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   13 33 o 115.759 3.7412 112.810 112.700 112.700 118.308  12.170  153.671  12.170  -0.35  0.84   0.06  0.06   -15.27458      7.482451 
1 1 1 2   13 34 o 36.010  11.906 27.222  0.0000  0.0000  13.363   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   13 35 o 108.288 5.4208 105.546 0.0000  0.0000  118.928  11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   13 36 o 73.753  8.6385 69.167  0.0000  0.0000  56.458   12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   13 37 o 31.290  12.674 26.493  0.0000  0.0000  6.2041   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   13 38 o 129.768 7.4288 126.484 0.0000  0.0000  174.718  19.281  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   13 39 o 39.458  13.100 9.5853  0.0000  0.0000  17.228   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   13 40 o 26.762  12.147 22.386  0.0000  0.0000  -4.5815  14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   13 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   14 0  o 67.316  1.6794 29.818  287.900 287.900 44.908   3.1975  45.767   3.1975  0.09   -0.29  1.87  1.34   -0.6380692     3.358891 
1 1 1 2   14 1  o 180.940 2.2119 176.324 313.100 313.100 312.402  11.311  343.327  11.311  0.59   -0.63  0.01  0.13   -8.545700      4.423832 
1 1 1 2   14 2  o 231.200 2.2187 225.337 266.900 266.900 541.668  14.508  528.401  14.508  -0.01  -0.27  0.11  -0.01  2.869232       4.437447 
1 1 1 2   14 3  o 250.921 2.9722 244.495 265.200 265.200 629.337  21.094  631.962  21.094  -0.00  -0.04  0.09  -0.02  -0.5230255     5.944402 
1 1 1 2   14 4  o 260.815 3.6655 252.492 94.500  94.500  646.327  27.012  718.629  27.012  -0.38  4.78   2.48  0.39   -13.86076      7.331042 
1 1 1 2   14 5  o 325.062 4.3433 316.858 290.800 290.800 1141.04  39.850  983.164  39.850  0.44   -1.16  0.05  0.05   24.28323       8.686633 
1 1 1 2   14 6  o 253.461 3.5867 246.812 287.200 287.200 684.888  25.676  604.664  25.676  1.23   -3.95  1.15  0.79   15.82576       7.173460 
1 1 1 2   14 7  o 393.310 6.8365 383.335 329.000 329.000 1611.36  76.024  1514.67  76.024  0.34   -0.21  -0.03 0.05   12.29169       13.67296 
1 1 1 2   14 8  o 77.180  2.7336 72.461  52.400  52.400  61.421   5.9655  57.937   5.9655  0.37   0.48   0.28  -1.03  2.256958       5.467199 
1 1 1 2   14 9  o 23.007  5.2608 13.113  70.200  70.200  8.5903   4.3906  0.1432   4.3906  0.27   0.74   0.13  -0.11  11.38541       10.52154 
1 1 1 2   14 10 o 270.225 3.8152 263.524 93.400  93.400  736.669  29.159  728.460  29.159  -0.02  0.40   1.55  0.18   1.518829       7.630324 
1 1 1 2   14 11 o 303.040 4.1581 295.112 315.600 315.600 873.780  35.602  971.328  35.602  1.66   -1.62  -0.01 0.53   -16.09491      8.316120 
1 1 1 2   14 12 o 330.764 4.5349 322.527 174.000 174.000 1185.56  42.331  1016.33  42.331  -3.74  0.39   -0.61 0.13   25.58160       9.069896 
1 1 1 2   14 13 o 60.008  3.7161 54.877  189.000 189.000 47.390   6.1087  26.391   6.1087  -2.57  -0.40  -0.47 -0.15  17.49648       7.432229 
1 1 1 2   14 14 o 55.427  4.5525 50.939  229.400 229.400 46.817   6.3950  18.803   6.3950  -2.34  -2.73  0.09  -0.56  25.79533       9.104960 
1 1 1 2   14 15 o 110.133 2.9173 104.874 298.300 298.300 139.307  9.0199  105.041  9.0199  1.27   -2.36  0.28  0.42   15.55653       5.834682 
1 1 1 2   14 16 o 246.008 3.9380 239.630 347.900 347.900 624.517  27.394  591.254  27.394  0.72   -0.15  -0.25 0.11   6.760696       7.876031 
1 1 1 2   14 17 o 95.182  2.8193 88.403  150.600 150.600 79.222   7.5404  103.179  7.5404  -3.41  1.92   -0.82 1.34   -12.58504      5.638614 
1 1 1 2   14 18 o 145.264 1.6501 140.680 201.100 201.100 203.973  6.7768  218.529  6.7768  -1.60  -0.62  -0.96 -0.87  -5.010117      3.300243 
1 1 1 2   14 19 o 110.756 1.6758 107.313 140.800 140.800 121.887  5.2496  123.653  5.2496  -0.11  0.09   -0.07 0.33   -0.7971649     3.351646 
1 1 1 2   14 20 o 37.635  3.0550 4.3906  261.500 261.500 15.272   3.2452  13.172   3.2452  -0.01  -0.07  0.01  -0.00  2.789795       6.109960 
1 1 1 2   14 21 o 166.337 2.0252 162.226 325.500 325.500 251.840  9.4971  303.382  9.4971  3.00   -2.06  -0.25 0.64   -15.49324      4.050420 
1 1 1 2   14 22 o 170.030 2.1477 165.323 25.600  25.600  269.021  10.308  310.779  10.308  2.40   1.15   -0.38 -0.48  -12.27975      4.295364 
1 1 1 2   14 23 o 44.934  3.0763 39.818  304.400 304.400 16.894   3.8657  23.910   3.8657  1.19   -1.73  0.46  1.20   -7.806362      6.152522 
1 1 1 2   14 24 o 97.303  2.3623 91.883  346.700 346.700 88.624   6.4905  101.318  6.4905  0.80   -0.19  -0.22 0.11   -6.523209      4.724611 
1 1 1 2   14 25 o 232.340 2.6095 226.488 297.100 297.100 514.895  17.133  568.060  17.133  0.63   -1.23  0.15  0.20   -11.44112      5.219007 
1 1 1 2   14 26 f 87.699  2.4434 83.266  269.600 269.600 76.883   6.0610  77.313   6.0610  -0.00  -0.02  0.07  -0.00  -0.2448883     4.886884 
1 1 1 2   14 27 o 275.613 2.8987 268.465 109.300 109.300 722.877  22.573  803.196  22.573  -0.71  2.02   0.32  0.25   -14.57108      5.797476 
1 1 1 2   14 28 o 37.676  5.7634 18.535  0.0000  0.0000  14.317   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   14 29 o 89.420  2.6112 84.313  303.100 303.100 87.287   6.5859  73.543   6.5859  0.96   -1.47  0.36  0.82   7.685364       5.222393 
1 1 1 2   14 30 o 144.800 2.8339 141.040 165.000 165.000 187.413  11.549  235.518  11.549  -2.13  0.57   -0.28 0.16   -16.61115      5.667788 
1 1 1 2   14 31 o 79.606  3.2523 77.287  165.700 165.700 54.215   7.2541  74.306   7.2541  -0.71  0.18   -0.06 0.03   -12.61958      6.504568 
1 1 1 2   14 32 o 75.253  4.7563 70.490  0.0000  0.0000  57.173   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   14 33 o 88.540  3.4636 85.747  317.200 317.200 64.237   8.5426  95.830   8.5426  1.28   -1.18  -0.01 0.19   -17.84127      6.927235 
1 1 1 2   14 34 o 126.243 2.9719 122.922 356.500 356.500 150.522  10.595  171.329  10.595  1.33   -0.08  -0.43 0.05   -8.241104      5.943752 
1 1 1 2   14 35 o 79.670  6.4395 77.305  0.0000  0.0000  65.048   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   14 36 o 45.907  11.584 36.814  0.0000  0.0000  23.719   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   14 37 o 23.655  10.897 20.082  0.0000  0.0000  -7.2063  11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   14 38 o 66.948  9.9443 59.675  0.0000  0.0000  48.249   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   14 39 f 40.032  14.017 34.770  0.0000  0.0000  17.897   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   15 0  o 226.307 2.8476 219.184 309.400 309.400 589.058  18.087  442.354  18.087  7.41   -9.02  0.41  2.09   32.41264       5.695190 
1 1 1 2   15 1  o 125.026 1.9171 118.925 69.600  69.600  151.476  6.7768  161.498  6.7768  0.43   1.17   0.87  -0.76  -4.007973      3.834218 
1 1 1 2   15 2  o 50.767  2.1647 34.566  331.100 331.100 34.027   3.0066  18.708   3.0066  5.94   -3.28  -1.40 2.22   15.08811       4.329386 
1 1 1 2   15 3  o 278.942 3.2548 271.868 143.900 143.900 795.131  25.676  765.017  25.676  -0.18  0.13   -0.01 0.03   5.397858       6.509556 
1 1 1 2   15 4  o 120.584 4.3030 114.921 71.300  71.300  168.323  14.556  125.323  14.556  0.43   1.27   0.12  -0.09  17.82964       8.605907 
1 1 1 2   15 5  o 150.481 2.5120 145.609 59.700  59.700  231.223  10.690  222.394  10.690  0.36   0.62   0.43  -0.77  2.933578       5.024024 
1 1 1 2   15 6  o 308.455 5.6708 300.638 129.000 129.000 1039.53  49.347  881.607  49.347  -1.71  2.10   0.09  0.44   25.59839       11.34159 
1 1 1 2   15 7  o 118.199 2.5704 107.785 32.800  32.800  144.174  8.5903  135.775  8.5903  0.58   0.37   -0.23 -0.51  3.553101       5.140786 
1 1 1 2   15 8  o 170.079 3.0342 165.666 336.300 336.300 265.632  14.556  315.361  14.556  2.59   -1.14  -0.45 0.48   -14.61923      6.068416 
1 1 1 2   15 9  o 69.923  3.8536 64.688  210.300 210.300 54.501   7.5881  43.954   7.5881  -0.45  -0.26  -0.05 -0.10  7.541908       7.707204 
1 1 1 2   15 10 o 248.973 3.7836 242.646 199.600 199.600 672.098  26.582  574.359  26.582  -1.97  -0.70  -0.20 -0.16  19.62840       7.567237 
1 1 1 2   15 11 o 148.271 2.7996 142.629 210.200 210.200 222.776  11.740  217.860  11.740  -0.34  -0.20  -0.44 -0.77  1.657639       5.599154 
1 1 1 2   15 12 o 162.682 2.9047 158.570 279.600 279.600 271.455  13.363  259.190  13.363  0.08   -0.46  0.24  0.08   3.769653       5.809367 
1 1 1 2   15 13 o 283.202 4.2022 276.123 305.000 305.000 834.122  33.645  778.809  33.645  0.48   -0.69  0.07  0.18   9.765533       8.404454 
1 1 1 2   15 14 o 111.055 2.8439 104.930 335.400 335.400 146.370  8.8290  102.798  8.8290  3.69   -1.69  -0.46 0.53   19.61737       5.687813 
1 1 1 2   15 15 o 99.293  3.2843 92.361  358.900 358.900 117.163  9.1153  82.181   9.1153  4.33   -0.08  -1.15 0.04   17.61536       6.568532 
1 1 1 2   15 16 o 171.188 3.1129 165.492 24.800  24.800  318.797  15.033  269.975  15.033  1.70   0.79   -0.20 -0.24  14.25970       6.225737 
1 1 1 2   15 17 o 164.801 3.6141 160.507 82.200  82.200  307.009  16.751  240.291  16.751  0.26   1.89   0.18  -0.05  20.24208       7.228174 
1 1 1 2   15 18 o 99.413  4.1020 89.323  294.100 294.100 90.914   11.502  108.095  11.502  0.28   -0.62  0.10  0.12   -8.641060      8.204032 
1 1 1 2   15 19 o 186.249 2.7674 180.753 164.200 164.200 400.644  14.460  298.562  14.460  -9.02  2.56   -1.59 0.98   27.40474       5.534796 
1 1 1 2   15 20 o 45.906  2.9090 38.438  19.400  19.400  17.181   3.7225  25.485   3.7225  0.60   0.21   -0.06 -0.05  -9.044571      5.818096 
1 1 1 2   15 21 o 122.466 1.9580 114.825 7.4000  7.4000  143.315  6.7768  157.203  6.7768  1.46   0.19   -0.92 -0.24  -5.670006      3.916000 
1 1 1 2   15 22 o 45.885  3.1939 36.303  98.600  98.600  15.319   4.0088  27.871   4.0088  -0.16  1.09   0.13  0.04   -13.67693      6.387811 
1 1 1 2   15 23 o 141.332 2.2214 137.816 166.200 166.200 193.998  8.8767  206.359  8.8767  -0.53  0.13   -0.21 0.11   -4.372879      4.442745 
1 1 1 2   15 24 o 236.563 2.5733 230.573 315.900 315.900 519.429  17.181  604.616  17.181  0.16   -0.16  -0.00 0.00   -18.00522      5.146612 
1 1 1 2   15 25 o 44.234  4.3342 39.008  187.600 187.600 11.311   4.8201  31.164   4.8201  -3.15  -0.42  -0.54 -0.15  -22.92934      8.668452 
1 1 1 2   15 26 o 109.142 2.7597 104.637 301.900 301.900 97.596   8.3994  143.840  8.3994  0.93   -1.50  0.05  0.11   -21.18549      5.519359 
1 1 1 2   15 27 o 75.655  2.9295 67.023  351.400 351.400 62.471   6.2519  52.783   6.2519  0.79   -0.12  -0.28 0.09   6.402756       5.859004 
1 1 1 2   15 28 o 154.280 2.4624 150.377 147.500 147.500 229.076  10.738  249.167  10.738  -0.13  0.08   -0.00 0.01   -6.511490      4.924770 
1 1 1 2   15 29 f 221.479 2.8739 215.843 77.800  77.800  473.948  17.992  513.702  17.992  0.16   0.73   0.12  -0.05  -8.974701      5.747759 
1 1 1 2   15 30 o 168.426 3.6706 164.167 119.300 119.300 271.836  17.467  302.427  17.467  -0.26  0.47   0.04  0.06   -9.081482      7.341221 
1 1 1 2   15 31 o 78.939  3.5141 76.858  9.1000  9.1000  44.383   7.5404  84.853   7.5404  2.85   0.46   -0.24 -0.08  -25.63371      7.028142 
1 1 1 2   15 32 o 148.140 3.0987 144.356 349.400 349.400 216.381  12.981  226.737  12.981  0.20   -0.04  -0.06 0.02   -3.495392      6.197401 
1 1 1 2   15 33 o 156.634 4.3722 152.667 0.0000  0.0000  248.117  13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   15 34 o 136.652 4.8195 133.191 0.0000  0.0000  189.465  13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   15 35 o 83.915  5.6019 81.728  0.0000  0.0000  71.920   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   15 36 o 122.144 6.1343 119.052 0.0000  0.0000  153.337  14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   15 37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   15 38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   16 0  o 47.874  2.5435 41.678  47.000  47.000  36.557   3.1021  12.504   3.1021  3.92   4.21   0.05  -0.77  25.12125       5.087096 
1 1 1 2   16 1  o 173.751 2.1859 167.496 241.100 241.100 292.501  10.738  312.259  10.738  -0.67  -1.21  0.41  -0.66  -5.685623      4.371709 
1 1 1 2   16 2  o 100.910 2.7015 94.484  261.000 261.000 92.442   7.6836  112.104  7.6836  -0.37  -2.30  0.85  -0.28  -9.742554      5.402999 
1 1 1 2   16 3  o 173.500 2.6746 167.118 87.800  87.800  355.449  12.981  252.222  12.981  0.51   13.20  3.05  -0.24  29.74846       5.349165 
1 1 1 2   16 4  o 106.242 2.6557 99.689  17.600  17.600  106.568  7.9699  119.835  7.9699  1.03   0.33   -0.38 -0.27  -6.243889      5.311344 
1 1 1 2   16 5  o 102.236 2.9875 93.289  125.100 125.100 106.329  8.6381  103.275  8.6381  -0.11  0.16   0.10  0.28   1.493767       5.974921 
1 1 1 2   16 6  o 343.050 4.6806 334.286 53.700  53.700  1106.29  45.338  1265.36  45.338  2.23   3.04   0.24  -0.76  -23.18384      9.361226 
1 1 1 2   16 7  o 48.626  4.5185 44.515  84.700  84.700  22.239   6.2041  25.389   6.2041  0.04   0.40   0.44  -0.08  -3.238811      9.036967 
1 1 1 2   16 8  o 108.573 2.9410 102.924 275.900 275.900 125.180  9.0199  111.388  9.0199  0.05   -0.52  0.11  0.02   6.351585       5.881911 
1 1 1 2   16 9  o 76.222  3.3305 71.446  295.400 295.400 71.061   7.0632  46.770   7.0632  1.15   -2.42  0.35  0.42   15.93481       6.660964 
1 1 1 2   16 10 o 134.504 2.7097 130.371 30.400  30.400  182.926  10.308  179.681  10.308  0.17   0.10   -0.20 -0.36  1.206360       5.419448 
1 1 1 2   16 11 o 149.488 3.2091 145.684 15.700  15.700  236.425  13.554  212.181  13.554  0.42   0.12   -0.05 -0.03  8.108948       6.418198 
1 1 1 2   16 12 o 152.199 3.4726 147.997 205.200 205.200 222.203  14.938  242.963  14.938  -0.43  -0.20  -0.06 -0.08  -6.819992      6.945143 
1 1 1 2   16 13 o 295.869 4.2889 288.423 102.800 102.800 892.870  35.889  867.433  35.889  -0.07  0.30   0.12  0.06   4.298706       8.577795 
1 1 1 2   16 14 o 291.996 4.2157 284.610 276.000 276.000 819.279  34.791  895.924  34.791  0.03   -0.29  0.01  0.00   -13.12430      8.431445 
1 1 1 2   16 15 o 256.774 3.9888 250.255 122.600 122.600 666.705  28.969  658.735  28.969  -0.05  0.08   0.04  0.08   1.551926       7.977502 
1 1 1 2   16 16 o 301.571 4.5104 293.932 103.000 103.000 993.472  38.370  840.326  38.370  -0.41  1.78   0.13  0.06   25.39142       9.020774 
1 1 1 2   16 17 o 64.137  4.5865 55.714  236.700 236.700 49.585   8.2085  33.980   8.2085  -0.31  -0.47  0.03  -0.06  12.16596       9.172995 
1 1 1 2   16 18 o 225.287 4.1267 219.586 310.900 310.900 461.969  26.201  561.808  26.201  0.54   -0.62  0.01  0.04   -22.15816      8.253446 
1 1 1 2   16 19 o 156.693 3.4274 152.544 256.100 256.100 272.791  15.129  221.678  15.129  -0.48  -1.95  0.30  -0.16  16.30977       6.854850 
1 1 1 2   16 20 o 30.985  10.727 18.311  0.0000  0.0000  8.9244   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   16 21 o 67.560  3.0377 58.936  12.000  12.000  51.351   5.7746  40.613   5.7746  0.27   0.06   -0.02 -0.01  7.946972       6.075397 
1 1 1 2   16 22 o 121.388 2.0481 117.754 110.500 110.500 125.514  6.9677  171.568  6.9677  -0.75  2.00   0.14  0.12   -18.96964      4.096198 
1 1 1 2   16 23 o 77.819  2.3391 73.685  63.400  63.400  70.011   5.1065  52.115   5.1065  1.32   2.64   0.62  -0.83  11.49874       4.678183 
1 1 1 2   16 24 o 25.247  5.5384 11.358  0.0000  0.0000  6.6814   2.7203  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   16 25 o 112.299 2.4150 109.382 246.400 246.400 113.058  7.6359  140.882  7.6359  -0.59  -1.34  0.15  -0.17  -12.38793      4.830008 
1 1 1 2   16 26 o 43.664  4.9185 11.533  0.0000  0.0000  19.233   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   16 27 o 62.444  4.8913 57.730  0.0000  0.0000  39.372   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   16 28 o 31.218  8.8452 26.194  0.0000  0.0000  10.356   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   16 29 o 115.310 6.5599 111.711 0.0000  0.0000  135.775  15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   16 30 o 72.174  5.3229 69.421  0.0000  0.0000  52.831   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   16 31 o 64.146  6.3239 61.294  0.0000  0.0000  42.140   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   16 32 o 87.102  9.0680 84.896  0.0000  0.0000  79.842   15.797  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   16 33 o 28.240  13.025 24.659  0.0000  0.0000  -9.0676  17.181  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   16 34 o 62.465  11.888 51.288  0.0000  0.0000  44.097   14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   16 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   16 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   17 0  o 206.372 2.5444 201.214 35.300  35.300  444.741  14.842  409.043  14.842  1.21   0.86   -0.15 -0.41  8.648849       5.088831 
1 1 1 2   17 1  o 46.380  2.7401 40.461  314.000 314.000 19.328   3.5793  23.910   3.5793  0.78   -0.80  0.03  0.81   -4.939121      5.480276 
1 1 1 2   17 2  o 44.187  3.6449 37.194  137.600 137.600 17.467   4.5338  21.858   4.5338  -0.31  0.28   -0.01 0.15   -4.968208      7.289714 
1 1 1 2   17 3  o 354.433 4.5349 345.468 193.200 193.200 1315.47  45.433  1213.19  45.433  -1.30  -0.30  -0.22 -0.11  14.42767       9.069759 
1 1 1 2   17 4  o 91.775  3.0880 82.840  251.100 251.100 95.210   7.9699  74.354   7.9699  -0.63  -1.85  0.42  -0.32  11.36229       6.176093 
1 1 1 2   17 5  o 162.910 3.4634 158.665 299.300 299.300 281.477  15.940  251.601  15.940  0.73   -1.31  0.28  0.46   9.169235       6.926867 
1 1 1 2   17 6  o 87.823  3.0970 83.463  255.000 255.000 81.799   7.6836  73.018   7.6836  -0.13  -0.49  0.16  -0.09  4.999397       6.193971 
1 1 1 2   17 7  o 165.333 3.3936 160.702 333.200 333.200 305.434  15.797  244.824  15.797  3.79   -1.92  -0.63 0.86   18.32954       6.787247 
1 1 1 2   17 8  o 361.254 5.2090 352.105 251.900 251.900 1284.73  53.212  1347.92  53.212  -0.13  -0.40  0.07  -0.05  -8.745453      10.41790 
1 1 1 2   17 9  o 199.814 3.6399 194.764 88.800  88.800  407.898  20.569  394.105  20.569  0.00   0.13   0.03  -0.00  3.451279       7.279849 
1 1 1 2   17 10 o 90.937  3.5368 85.794  99.600  99.600  99.648   8.9721  67.911   8.9721  -0.51  2.98   0.59  0.21   17.44973       7.073687 
1 1 1 2   17 11 o 108.195 3.3332 104.060 334.100 334.100 106.520  10.165  128.951  10.165  2.06   -1.00  -0.59 0.74   -10.36575      6.666416 
1 1 1 2   17 12 o 255.317 4.0379 248.916 118.700 118.700 657.017  29.159  653.772  29.159  -0.02  0.04   0.06  0.10   0.6355286      8.075800 
1 1 1 2   17 13 o 161.632 3.5021 157.527 174.900 174.900 278.756  15.988  246.543  15.988  -0.32  0.03   -0.02 0.00   9.965164       7.004212 
1 1 1 2   17 14 o 180.103 3.4803 175.647 114.800 114.800 306.914  17.706  345.236  17.706  -0.37  0.79   0.10  0.11   -10.63902      6.960547 
1 1 1 2   17 15 o 65.278  4.9233 59.610  159.300 159.300 35.411   8.9721  51.303   8.9721  -1.20  0.46   -0.29 0.26   -12.17267      9.846595 
1 1 1 2   17 16 o 176.472 3.9300 171.942 291.500 291.500 317.938  19.615  308.823  19.615  0.09   -0.22  0.16  0.15   2.582657       7.860037 
1 1 1 2   17 17 o 30.723  10.603 22.387  0.0000  0.0000  8.8290   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   17 18 o 216.873 4.0491 211.381 235.000 235.000 496.569  24.817  451.804  24.817  -0.17  -0.24  0.01  -0.02  10.32060       8.098207 
1 1 1 2   17 19 o 143.480 4.0382 139.650 333.600 333.600 186.744  16.322  229.505  16.322  1.55   -0.77  -0.22 0.29   -14.90126      8.076319 
1 1 1 2   17 20 o 169.038 4.1031 164.762 101.100 101.100 322.328  19.519  256.278  19.519  -0.05  0.28   0.01  0.00   19.53700       8.206101 
1 1 1 2   17 21 f 42.117  11.031 37.548  0.0000  0.0000  19.042   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   17 22 o 65.442  7.0009 59.972  0.0000  0.0000  43.524   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   17 23 o 113.481 5.2989 110.536 0.0000  0.0000  130.096  12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   17 24 o 11.857  5.1063 4.6876  0.0000  0.0000  -0.1909  2.1953  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   17 25 o 103.725 2.9319 99.789  320.300 320.300 114.824  8.5903  102.130  8.5903  0.72   -0.59  -0.07 0.38   6.119385       5.863813 
1 1 1 2   17 26 o 37.240  4.9979 28.474  0.0000  0.0000  14.031   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   17 27 o 18.925  8.8919 14.292  0.0000  0.0000  -8.6858  8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   17 28 o 69.979  7.4335 66.100  0.0000  0.0000  50.492   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   17 29 o 81.724  7.2704 78.915  0.0000  0.0000  68.961   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   17 30 o 65.557  9.2090 61.766  0.0000  0.0000  45.433   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   17 31 o 23.384  10.361 3.5198  0.0000  0.0000  -1.9567  9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   17 32 o 52.538  11.576 46.497  0.0000  0.0000  31.402   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   17 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   17 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   18 0  o 119.355 3.0113 114.596 345.400 345.400 144.652  10.165  141.168  10.165  0.09   -0.02  -0.07 0.04   1.459457       6.022611 
1 1 1 2   18 1  o 203.098 4.1814 197.917 308.100 308.100 450.086  23.957  381.315  23.957  0.77   -0.99  0.04  0.15   16.93036       8.362829 
1 1 1 2   18 2  o 74.009  3.4540 68.021  310.200 310.200 75.261   6.9200  37.893   6.9200  1.30   -1.53  0.02  0.14   25.24565       6.908053 
1 1 1 2   18 3  o 116.235 3.3328 109.520 28.500  28.500  147.038  10.929  124.703  10.929  0.96   0.52   -0.15 -0.23  9.607628       6.665512 
1 1 1 2   18 4  o 83.054  3.7931 78.005  250.700 250.700 92.489   8.5903  49.490   8.5903  -0.87  -2.48  0.20  -0.16  25.88629       7.586136 
1 1 1 2   18 5  o 52.356  5.3292 40.123  47.400  47.400  47.104   6.8723  13.840   6.8723  0.53   0.57   0.00  -0.02  32.23931       10.65839 
1 1 1 2   18 6  o 117.297 3.2368 114.292 7.3000  7.3000  136.443  10.738  139.784  10.738  0.19   0.02   -0.35 -0.09  -1.424026      6.473558 
1 1 1 2   18 7  o 160.940 4.6671 156.845 182.900 182.900 269.164  21.237  253.081  21.237  -0.17  -0.01  -0.04 -0.00  4.996582       9.334147 
1 1 1 2   18 8  o 139.629 3.5914 135.917 302.100 302.100 187.651  14.174  204.307  14.174  0.53   -0.85  0.29  0.59   -5.964264      7.182892 
1 1 1 2   18 9  o 95.122  3.4236 89.919  158.700 158.700 101.891  9.1630  80.511   9.1630  -0.50  0.19   -0.04 0.03   11.23844       6.847297 
1 1 1 2   18 10 o 158.189 3.3639 154.259 72.100  72.100  265.632  15.033  237.523  15.033  0.31   0.95   0.22  -0.16  8.884750       6.727749 
1 1 1 2   18 11 o 127.845 3.5504 123.554 354.700 354.700 165.603  12.838  163.025  12.838  0.03   -0.00  -0.02 0.00   1.007889       7.100718 
1 1 1 2   18 12 o 83.135  4.2542 80.029  141.500 141.500 63.712   9.9743  75.881   9.9743  -0.77  0.61   -0.11 0.49   -7.319214      8.508410 
1 1 1 2   18 13 o 157.660 3.6302 153.669 156.400 156.400 240.195  16.178  260.192  16.178  -0.38  0.16   -0.07 0.07   -6.341644      7.260487 
1 1 1 2   18 14 o 92.800  3.6251 87.075  308.200 308.200 102.750  9.4016  71.968   9.4016  1.58   -2.01  0.13  0.54   16.58521       7.250226 
1 1 1 2   18 15 o 212.934 4.0416 207.540 147.000 147.000 464.212  24.339  450.563  24.339  -0.03  0.02   -0.00 0.00   3.205002       8.083208 
1 1 1 2   18 16 f 99.339  5.1405 94.741  0.0000  0.0000  99.409   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   18 17 o 66.134  5.9173 61.063  0.0000  0.0000  44.193   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   18 18 o 21.733  9.0955 9.7790  0.0000  0.0000  1.0499   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   18 19 o 50.317  9.6882 39.072  0.0000  0.0000  26.964   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   18 20 o 34.536  11.201 26.806  0.0000  0.0000  12.265   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   18 21 o 43.850  10.914 36.341  0.0000  0.0000  20.951   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   18 22 o 146.344 4.7612 142.637 0.0000  0.0000  216.286  13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   18 23 o 23.179  10.466 6.0068  0.0000  0.0000  -4.3906  10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   18 24 o 101.136 6.1344 97.483  0.0000  0.0000  104.182  12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   18 25 o 198.635 5.2977 193.604 0.0000  0.0000  400.739  21.046  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   18 26 o 22.060  10.299 9.4592  0.0000  0.0000  -8.9244  11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   18 27 f 74.397  6.3186 71.291  0.0000  0.0000  56.792   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   18 28 o 69.208  7.2060 65.544  0.0000  0.0000  49.585   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   18 29 o 55.976  12.805 50.333  0.0000  0.0000  36.127   14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   18 30 o 107.143 9.0199 103.294 0.0000  0.0000  122.221  19.328  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   18 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   19 0  f 160.469 3.5761 156.264 337.000 337.000 283.529  16.178  235.614  16.178  1.73   -0.74  -0.26 0.26   14.92963       7.152207 
1 1 1 2   19 1  o 221.167 4.7377 215.583 287.500 287.500 491.463  29.637  496.999  29.637  0.01   -0.05  0.04  0.03   -1.251526      9.475451 
1 1 1 2   19 2  o 226.450 4.7583 220.714 98.200  98.200  492.799  30.448  544.245  30.448  -0.04  0.28   0.02  0.01   -11.35938      9.516581 
1 1 1 2   19 3  o 57.395  4.3515 52.421  165.300 165.300 33.884   7.0632  32.596   7.0632  -0.13  0.03   -0.34 0.19   1.122524       8.703041 
1 1 1 2   19 4  o 202.494 3.9331 196.981 187.600 187.600 416.727  22.526  409.473  22.526  -0.25  -0.03  -0.50 -0.14  1.791168       7.866192 
1 1 1 2   19 5  o 78.444  3.4307 72.575  190.100 190.100 67.625   7.5881  56.410   7.5881  -0.37  -0.07  -0.06 -0.02  7.148499       6.861390 
1 1 1 2   19 6  o 205.642 3.6294 200.370 164.100 164.100 477.479  20.999  376.877  20.999  -1.90  0.54   -0.13 0.08   24.46059       7.258875 
1 1 1 2   19 7  o 63.255  5.0550 54.260  0.0000  0.0000  40.279   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   19 8  f 138.390 3.5617 134.925 31.000  31.000  212.754  13.888  173.859  13.888  1.64   0.99   -0.20 -0.38  14.05275       7.123463 
1 1 1 2   19 9  o 206.210 4.0620 201.037 354.700 354.700 449.752  23.671  408.900  23.671  0.75   -0.07  -0.15 0.03   9.905365       8.123987 
1 1 1 2   19 10 o 111.609 3.4021 108.499 200.800 200.800 122.746  10.738  128.044  10.738  -0.37  -0.14  -0.45 -0.40  -2.373177      6.804255 
1 1 1 2   19 11 o 228.250 5.2376 222.472 0.0000  0.0000  525.203  23.910  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   19 12 o 171.117 3.7678 166.788 320.300 320.300 303.477  18.231  287.490  18.231  0.07   -0.06  -0.00 0.01   4.671509       7.535519 
1 1 1 2   19 13 o 157.360 4.0104 153.330 200.700 200.700 253.128  17.849  247.545  17.849  -0.13  -0.05  -0.12 -0.11  1.774185       8.020845 
1 1 1 2   19 14 o 171.302 4.6804 166.963 0.0000  0.0000  295.746  16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   19 15 o 127.107 4.4868 123.889 0.0000  0.0000  162.787  11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   19 16 o 51.149  6.2981 48.576  0.0000  0.0000  26.582   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   19 17 o 170.224 4.5839 165.915 0.0000  0.0000  292.358  15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   19 18 o 87.580  5.4219 85.362  0.0000  0.0000  77.695   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   19 19 o 82.532  6.3607 77.762  0.0000  0.0000  69.439   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   19 20 o 134.055 4.8772 130.663 0.0000  0.0000  181.829  13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   19 21 o 35.187  11.530 24.835  0.0000  0.0000  12.981   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   19 22 o 52.573  10.261 47.664  0.0000  0.0000  30.209   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   19 23 o 106.273 6.3768 103.581 0.0000  0.0000  115.779  13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   19 24 o 74.660  7.2232 69.013  0.0000  0.0000  57.698   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   19 25 o 73.044  7.5463 68.635  0.0000  0.0000  55.408   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   19 26 o 103.292 6.0757 100.677 0.0000  0.0000  109.527  12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   19 27 o 42.198  13.952 37.224  0.0000  0.0000  20.617   13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   19 28 o 26.941  12.148 20.876  0.0000  0.0000  -3.6270  13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   19 29 f 57.813  9.6169 52.206  0.0000  0.0000  36.079   11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 0  o 150.622 4.0827 146.834 160.800 160.800 242.725  17.372  216.572  17.372  -0.33  0.12   -0.03 0.03   8.681610       8.165388 
1 1 1 2   20 1  o 54.545  3.7437 49.781  199.100 199.100 30.687   5.7746  29.398   5.7746  -0.08  -0.03  -0.09 -0.07  1.181179       7.487344 
1 1 1 2   20 2  o 98.161  2.3823 92.153  0.0000  0.0000  96.546   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 3  o 96.760  3.9848 91.882  251.100 251.100 82.610   10.833  107.522  10.833  -0.17  -0.49  0.03  -0.03  -12.87314      7.969657 
1 1 1 2   20 4  o 94.647  4.8910 88.844  0.0000  0.0000  90.342   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 5  o 80.230  3.6214 77.166  189.300 189.300 61.469   8.2085  68.579   8.2085  -0.50  -0.08  -0.29 -0.10  -4.431549      7.242855 
1 1 1 2   20 6  o 65.919  4.4163 60.862  0.0000  0.0000  43.763   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 7  o 62.341  4.6698 52.096  0.0000  0.0000  39.181   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 8  o 108.496 4.2667 105.460 0.0000  0.0000  118.547  9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 9  o 51.266  6.7957 48.113  0.0000  0.0000  26.773   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 10 o 150.428 4.4574 146.618 0.0000  0.0000  228.169  13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 11 o 103.502 4.7031 99.271  0.0000  0.0000  108.143  9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 12 o 111.412 4.3050 107.801 0.0000  0.0000  125.132  9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 13 o 58.036  7.3187 53.088  0.0000  0.0000  34.505   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 14 o 85.384  4.8068 82.314  0.0000  0.0000  73.734   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 15 o 151.296 4.7000 147.466 0.0000  0.0000  231.414  14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 16 o 105.912 4.9116 103.230 0.0000  0.0000  113.536  10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 17 o 32.642  10.926 28.515  0.0000  0.0000  10.977   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 18 o 165.190 4.7669 161.007 0.0000  0.0000  276.656  15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 19 o 90.745  5.8377 87.798  0.0000  0.0000  84.090   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 20 o 62.123  7.8358 58.532  0.0000  0.0000  40.184   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 21 o 88.048  5.9894 85.535  0.0000  0.0000  79.413   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 22 o 41.680  11.893 38.382  0.0000  0.0000  19.662   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 23 o 60.997  9.3106 48.743  0.0000  0.0000  39.706   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 24 o 135.744 6.2404 132.308 0.0000  0.0000  189.942  16.942  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 25 o 62.604  9.1096 58.340  0.0000  0.0000  41.806   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   20 26 o 44.427  14.379 41.142  0.0000  0.0000  23.719   14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 0  o 101.980 2.9248 99.397  0.0000  0.0000  104.420  5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 1  o 82.988  2.9329 79.918  0.0000  0.0000  69.152   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 2  o 63.994  5.5932 60.287  0.0000  0.0000  41.568   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 3  o 44.019  8.4885 35.750  0.0000  0.0000  20.665   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 4  o 77.887  5.0244 74.581  0.0000  0.0000  61.421   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 5  o 52.355  7.3836 49.708  0.0000  0.0000  28.157   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 6  o 92.348  5.6071 89.055  0.0000  0.0000  86.619   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 7  o 58.982  5.5426 55.744  0.0000  0.0000  35.316   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 8  o 27.650  9.2814 21.623  0.0000  0.0000  7.5881   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 9  o 85.294  4.7280 83.092  0.0000  0.0000  73.591   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 10 o 139.571 4.7016 136.038 0.0000  0.0000  197.196  13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 11 o 61.726  6.1080 55.606  0.0000  0.0000  38.943   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 12 o 112.712 4.5729 109.857 0.0000  0.0000  128.664  10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 13 o 126.762 4.3861 123.552 0.0000  0.0000  162.596  11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 14 o 42.452  8.2771 39.555  0.0000  0.0000  19.376   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 15 o 32.387  10.579 24.761  0.0000  0.0000  11.120   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 16 o 41.006  9.7827 34.814  0.0000  0.0000  18.565   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 17 o 75.813  6.0117 73.428  0.0000  0.0000  58.892   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 18 o 61.066  7.6588 57.371  0.0000  0.0000  38.895   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 19 o 31.195  12.155 27.244  0.0000  0.0000  8.2085   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 20 o 54.250  10.852 50.884  0.0000  0.0000  33.025   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 21 o 22.725  10.386 11.774  0.0000  0.0000  -5.3451  10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   21 22 o 72.640  7.6212 67.403  0.0000  0.0000  55.408   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   22 0  o 50.725  8.1854 46.775  0.0000  0.0000  26.821   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   22 1  o 114.949 4.6707 112.038 0.0000  0.0000  133.962  10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   22 2  o 31.395  12.925 28.496  0.0000  0.0000  5.5360   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   22 3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   22 4  o 66.848  14.712 63.021  0.0000  0.0000  52.496   19.137  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   22 5  o 87.788  9.7038 85.231  0.0000  0.0000  81.942   17.038  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   22 6  o 86.698  5.7798 84.502  0.0000  0.0000  76.883   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   22 7  o 113.434 5.8270 110.563 0.0000  0.0000  131.671  13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   22 8  o 76.641  6.0090 72.683  0.0000  0.0000  60.180   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   22 9  o 90.076  6.0399 87.015  0.0000  0.0000  83.135   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   22 10 o 47.474  9.5841 41.537  0.0000  0.0000  24.673   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   22 11 o 49.279  10.895 44.749  0.0000  0.0000  27.203   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   22 12 o 27.823  11.469 5.2602  0.0000  0.0000  4.1520   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   22 13 o 61.861  11.255 57.701  0.0000  0.0000  43.047   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   22 14 o 76.367  8.6240 74.086  0.0000  0.0000  61.755   13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   22 15 o 125.977 7.5198 122.788 0.0000  0.0000  165.794  18.946  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   22 16 o 29.323  12.105 23.457  0.0000  0.0000  4.9633   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   22 17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   23 0  o 43.005  11.167 36.544  0.0000  0.0000  21.046   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   23 1  o 85.685  9.9976 83.264  0.0000  0.0000  79.222   17.133  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   23 2  o 61.152  13.400 56.713  0.0000  0.0000  43.906   15.940  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 2   23 3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   23 4  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   23 5  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   23 6  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   23 7  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   23 8  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   23 9  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 2   23 10 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   0  0  o 340.764 8.6957 340.726 0.0000  0.0000  1166.47  59.178  1166.47  59.178  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  1  o 284.311 7.2704 283.872 0.0000  0.0000  811.262  41.281  811.262  41.281  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  2  f 219.501 5.7268 214.892 0.0000  0.0000  483.206  25.103  483.206  25.103  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  3  o 283.525 5.1545 229.662 0.0000  0.0000  805.105  29.207  805.105  29.207  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  4  o 68.392  1.7120 8.6920  0.0000  0.0000  46.865   2.3385  46.865   2.3385  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  5  o 284.125 5.1773 231.721 0.0000  0.0000  808.351  29.398  808.351  29.398  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  6  o 182.538 3.4146 123.509 0.0000  0.0000  333.591  12.456  333.591  12.456  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  7  o 176.687 3.5145 97.626  0.0000  0.0000  312.593  12.408  312.593  12.408  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  8  o 792.747 19.577 792.747 0.0000  0.0000  6322.29  309.968 6322.29  309.968 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  9  o 601.674 12.222 601.618 0.0000  0.0000  3632.33  146.942 3632.33  146.942 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  10 o 607.907 12.313 607.907 0.0000  0.0000  3710.98  149.567 3710.98  149.567 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  11 o 331.757 8.6442 331.754 0.0000  0.0000  1104.77  57.269  1104.77  57.269  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  12 o 74.710  2.5939 1.6287  0.0000  0.0000  56.028   3.8657  56.028   3.8657  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  13 o 52.129  2.6698 0.5970  0.0000  0.0000  27.394   2.7680  27.394   2.7680  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  14 o 158.297 3.5464 1.2130  0.0000  0.0000  251.029  11.215  251.029  11.215  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  15 f 154.429 3.7132 154.330 0.0000  0.0000  238.954  11.454  238.954  11.454  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  16 f 111.305 3.6964 109.693 0.0000  0.0000  124.321  8.2085  124.321  8.2085  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  17 o 495.929 10.345 495.929 0.0000  0.0000  2465.90  102.511 2465.90  102.511 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  18 o 256.796 5.9448 256.796 0.0000  0.0000  660.788  30.496  660.788  30.496  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  19 o 551.566 11.241 551.566 0.0000  0.0000  3051.10  123.892 3051.10  123.892 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  20 o 479.242 9.9379 479.242 0.0000  0.0000  2302.83  95.162  2302.83  95.162  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  21 o 630.683 13.054 630.683 0.0000  0.0000  3991.98  164.505 3991.98  164.505 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  22 f 160.654 5.3003 158.201 0.0000  0.0000  259.046  16.990  259.046  16.990  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  23 o 437.688 9.9283 437.688 0.0000  0.0000  1921.99  86.810  1921.99  86.810  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  24 o 60.823  6.3620 15.135  0.0000  0.0000  38.227   7.5881  38.227   7.5881  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  25 o 209.583 5.5877 209.564 0.0000  0.0000  440.493  23.385  440.493  23.385  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  26 o 210.386 6.3415 210.384 0.0000  0.0000  444.311  26.630  444.311  26.630  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  27 o 218.976 6.2334 218.975 0.0000  0.0000  481.250  27.250  481.250  27.250  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  28 o 216.053 5.6745 216.053 0.0000  0.0000  468.316  24.482  468.316  24.482  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  29 o 262.909 7.1364 262.909 0.0000  0.0000  694.195  37.463  694.195  37.463  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  30 o 57.666  10.499 15.186  0.0000  0.0000  36.318   10.977  36.318   10.977  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  31 o 82.803  6.8934 82.097  0.0000  0.0000  70.154   11.263  70.154   11.263  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  32 f 112.906 6.6634 112.902 0.0000  0.0000  129.141  14.938  129.141  14.938  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  33 o 77.286  7.2832 60.245  0.0000  0.0000  61.516   11.072  61.516   11.072  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  34 o 140.806 6.2802 122.884 0.0000  0.0000  200.012  17.610  200.012  17.610  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  35 o 243.111 6.7447 243.111 0.0000  0.0000  594.356  32.739  594.356  32.739  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  36 o 317.002 7.9298 317.002 0.0000  0.0000  1011.42  50.206  1011.42  50.206  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  37 o 96.652  11.297 96.571  0.0000  0.0000  98.121   21.333  98.121   21.333  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  38 o 41.884  21.252 36.038  0.0000  0.0000  26.964   22.001  26.964   22.001  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  39 o 155.349 9.1282 155.283 0.0000  0.0000  245.731  28.157  245.731  28.157  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  40 o 78.169  17.550 74.654  0.0000  0.0000  71.204   23.910  71.204   23.910  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  41 f 26.866  18.287 22.128  0.0000  0.0000  -10.6902 28.634  -10.6902 28.634  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  42 o 160.541 8.7650 160.541 0.0000  0.0000  263.246  27.966  263.246  27.966  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  43 o 30.288  20.393 2.0766  0.0000  0.0000  -6.5382  34.170  -6.5382  34.170  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  44 o 26.496  17.642 13.605  0.0000  0.0000  -2.0999  24.101  -2.0999  24.101  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 3   0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   0  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   0  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   1  0  o 269.951 2.5121 252.759 302.800 302.800 813.791  19.090  649.286  19.090  3.09   -4.80  0.49  1.07   30.46942       5.024283 
1 1 1 3   1  1  o 317.850 4.1161 307.145 346.400 346.400 943.696  36.938  1082.67  36.938  4.70   -1.14  -1.92 0.99   -21.86133      8.232116 
1 1 1 3   1  2  o 104.392 1.7109 89.604  194.000 194.000 81.608   4.9156  140.357  4.9156  -4.52  -1.12  -0.72 -0.38  -28.13833      3.421859 
1 1 1 3   1  3  o 198.261 2.0792 160.921 79.400  79.400  416.583  11.645  370.482  11.645  0.29   1.54   0.53  -0.21  11.62643       4.158480 
1 1 1 3   1  4  o 346.189 3.1291 317.827 99.100  99.100  1199.40  30.639  1198.88  30.639  -0.00  0.01   0.55  0.18   0.7583618E-01  6.258119 
1 1 1 3   1  5  o 150.321 1.6760 128.430 12.500  12.500  274.366  7.0154  182.306  7.0154  6.42   1.43   -1.25 -0.58  30.62114       3.351902 
1 1 1 3   1  6  o 398.710 3.5960 373.125 155.300 155.300 1709.81  40.470  1475.58  40.470  -9.29  4.28   -2.02 2.37   29.37344       7.191927 
1 1 1 3   1  7  o 808.624 7.7310 784.224 334.200 334.200 6568.98  176.818 6539.92  176.818 0.13   -0.06  -0.31 0.39   1.797119       15.46198 
1 1 1 3   1  8  o 432.776 4.4559 398.537 340.100 340.100 1789.89  54.501  1961.41  54.501  2.98   -1.08  -0.64 0.53   -19.81631      8.911842 
1 1 1 3   1  9  o 313.455 3.3247 290.330 313.900 313.900 1035.90  29.446  931.908  29.446  2.85   -2.96  0.06  1.46   16.58783       6.649493 
1 1 1 3   1  10 o 438.057 4.4649 426.886 179.500 179.500 1882.71  55.312  1961.84  55.312  -0.66  0.01   -0.17 0.00   -9.031525      8.929865 
1 1 1 3   1  11 o 122.243 2.0330 96.885  105.500 105.500 138.925  7.0154  160.448  7.0154  -0.56  2.03   0.83  0.50   -8.803581      4.065925 
1 1 1 3   1  12 o 71.602  1.1783 33.148  286.000 286.000 52.019   2.3862  50.540   2.3862  0.04   -0.14  0.23  0.14   1.033096       2.356671 
1 1 1 3   1  13 f 273.245 2.9045 264.717 216.400 216.400 781.768  22.430  713.714  22.430  -1.89  -1.40  -0.21 -0.69  12.45300       5.809061 
1 1 1 3   1  14 o 135.051 2.1062 111.488 27.400  27.400  165.364  8.0176  200.393  8.0176  3.14   1.63   -0.69 -0.98  -12.96898      4.212465 
1 1 1 3   1  15 o 540.233 5.5663 526.713 332.600 332.600 2874.90  85.044  2974.69  85.044  0.53   -0.27  -0.10 0.14   -9.235901      11.13261 
1 1 1 3   1  16 o 331.659 3.5512 323.283 44.100  44.100  1170.81  33.264  1032.84  33.264  0.36   0.34   -0.00 -0.01  20.80002       7.102383 
1 1 1 3   1  17 o 170.853 2.1636 154.261 87.000  87.000  301.282  10.452  282.813  10.452  0.08   1.55   1.34  -0.14  5.404999       4.327199 
1 1 1 3   1  18 o 755.685 8.8465 736.275 20.000  20.000  5761.39  189.083 5704.36  189.083 0.26   0.10   -0.38 -0.32  3.773376       17.69296 
1 1 1 3   1  19 o 365.479 3.9935 357.222 291.300 291.300 1328.73  41.281  1345.06  41.281  0.13   -0.34  0.55  0.51   -2.232910      7.986968 
1 1 1 3   1  20 o 201.681 2.4799 186.592 193.600 193.600 382.270  14.126  432.285  14.126  -2.34  -0.57  -0.66 -0.34  -12.39946      4.959799 
1 1 1 3   1  21 o 417.884 5.1804 407.515 176.400 176.400 1749.99  61.230  1747.66  61.230  -0.02  0.00   -0.25 0.03   0.2797852      10.36081 
1 1 1 3   1  22 o 529.039 5.5850 515.514 224.900 224.900 2845.07  83.565  2763.42  83.565  -0.29  -0.29  -0.00 -0.13  7.717346       11.17006 
1 1 1 3   1  23 o 182.314 2.3973 171.079 117.700 117.700 327.101  12.361  337.982  12.361  -0.24  0.46   0.34  0.49   -2.984177      4.794543 
1 1 1 3   1  24 o 112.816 2.6472 87.055  36.900  36.900  127.089  8.4472  127.614  8.4472  0.03   0.02   -0.17 -0.58  -0.2326584     5.294491 
1 1 1 3   1  25 o 191.886 2.7788 184.251 330.400 330.400 373.202  15.081  363.753  15.081  0.56   -0.32  -0.75 1.25   2.462219       5.557669 
1 1 1 3   1  26 o 122.363 2.5619 111.765 187.400 187.400 166.223  8.8290  134.296  8.8290  -2.11  -0.27  -0.36 -0.10  13.04618       5.123848 
1 1 1 3   1  27 o 244.646 2.9865 237.338 310.100 310.100 605.905  20.665  592.542  20.665  0.04   -0.05  0.00  0.01   2.731033       5.972990 
1 1 1 3   1  28 o 59.228  4.3320 18.209  317.100 317.100 27.489   7.1109  43.811   7.1109  0.90   -0.83  -0.02 0.21   -13.77860      8.663921 
1 1 1 3   1  29 o 124.054 2.6295 113.224 333.600 333.600 143.936  9.2107  164.553  9.2107  2.16   -1.07  -0.74 0.97   -8.309608      5.258966 
1 1 1 3   1  30 o 177.927 2.7692 173.201 239.000 239.000 313.595  13.935  320.610  13.935  -0.15  -0.25  0.16  -0.30  -1.971436      5.538398 
1 1 1 3   1  31 o 93.623  3.5018 82.232  105.200 105.200 93.635   9.2585  82.324   9.2585  -0.17  0.63   0.20  0.12   6.040527       7.003599 
1 1 1 3   1  32 o 171.743 2.7216 167.755 8.9000  8.9000  299.898  13.220  291.117  13.220  0.56   0.09   -0.75 -0.24  2.556503       5.443255 
1 1 1 3   1  33 o 315.288 3.7858 307.072 189.000 189.000 959.302  33.741  1037.28  33.741  -1.46  -0.23  -0.31 -0.10  -12.36667      7.571563 
1 1 1 3   1  34 o 79.289  4.2011 72.998  315.200 315.200 68.007   9.4016  58.557   9.4016  0.29   -0.28  -0.00 0.12   5.958801       8.402246 
1 1 1 3   1  35 o 37.538  11.941 30.742  0.0000  0.0000  14.174   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   1  36 o 199.555 3.4414 194.428 218.400 218.400 403.603  19.424  395.633  19.424  -0.18  -0.14  -0.06 -0.25  1.996918       6.882871 
1 1 1 3   1  37 o 149.019 3.6050 145.382 199.300 199.300 235.805  15.176  210.559  15.176  -0.95  -0.33  -0.24 -0.19  8.470718       7.209964 
1 1 1 3   1  38 o 192.523 3.9570 187.643 357.300 357.300 338.650  21.476  408.423  21.476  0.87   -0.04  -0.06 0.01   -18.12056      7.913974 
1 1 1 3   1  39 f 149.427 4.0654 145.680 350.100 350.100 221.440  17.181  228.026  17.181  0.10   -0.02  -0.05 0.02   -2.203720      8.130774 
1 1 1 3   1  40 o 134.741 8.3235 131.329 0.0000  0.0000  184.454  22.430  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   1  41 o 84.160  8.8462 77.710  0.0000  0.0000  72.350   14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   1  42 o 95.610  11.306 92.202  0.0000  0.0000  95.305   21.619  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   1  43 o 84.460  11.188 81.299  0.0000  0.0000  74.879   18.899  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   1  44 o 81.648  18.046 75.541  0.0000  0.0000  78.506   28.682  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   1  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   1  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   2  0  o 405.318 4.1387 378.704 273.100 273.100 1607.63  47.438  1681.99  47.438  0.03   -0.59  0.19  0.02   -9.172272      8.277444 
1 1 1 3   2  1  o 207.987 2.2716 124.642 149.000 149.000 437.916  13.363  427.560  13.363  -0.05  0.03   -0.01 0.02   2.489609       4.543255 
1 1 1 3   2  2  o 234.036 2.5439 197.250 328.700 328.700 592.685  16.799  504.921  16.799  1.91   -1.16  -0.22 0.42   18.75024       5.087782 
1 1 1 3   2  3  o 142.440 1.7192 43.808  75.200  75.200  212.993  6.9200  193.092  6.9200  0.38   1.44   1.19  -0.67  6.985748       3.438362 
1 1 1 3   2  4  o 452.083 4.0309 404.173 356.400 356.400 2049.84  51.542  2040.68  51.542  0.07   -0.00  -0.23 0.03   1.013428       8.061735 
1 1 1 3   2  5  o 607.772 6.1821 585.480 84.700  84.700  3815.40  106.234 3585.56  106.234 0.18   1.96   0.54  -0.10  18.90833       12.36416 
1 1 1 3   2  6  o 170.763 2.0186 47.376  37.400  37.400  309.968  9.7357  273.888  9.7357  0.79   0.61   -0.04 -0.14  10.56415       4.037209 
1 1 1 3   2  7  o 306.291 2.8046 273.709 257.500 257.500 961.497  24.292  915.730  24.292  -0.39  -1.76  1.08  -0.50  7.471222       5.609234 
1 1 1 3   2  8  o 264.163 2.8679 74.631  86.900  86.900  696.247  21.428  700.065  21.428  0.00   0.06   0.14  -0.02  -0.7226257     5.735855 
1 1 1 3   2  9  f 349.243 3.6937 333.187 255.200 255.200 1427.24  36.127  1030.79  36.127  -4.68  -17.77 2.41  -1.36  56.75763       7.387489 
1 1 1 3   2  10 o 201.858 2.1740 192.515 47.800  47.800  395.680  12.408  419.781  12.408  0.48   0.53   0.02  -0.25  -5.969727      4.348029 
1 1 1 3   2  11 o 310.762 3.2632 300.728 348.600 348.600 964.456  28.682  969.133  28.682  0.08   -0.02  -0.25 0.10   -0.7525024     6.526337 
1 1 1 3   2  12 o 295.818 3.1942 283.038 325.200 325.200 869.580  26.725  882.705  26.725  0.16   -0.11  -0.06 0.16   -2.218262      6.388438 
1 1 1 3   2  13 o 470.219 4.9346 458.244 91.300  91.300  2363.10  65.525  2074.71  65.525  -0.11  5.22   1.04  0.05   30.66620       9.869286 
1 1 1 3   2  14 o 621.680 6.3538 605.919 263.400 263.400 3855.10  111.722 3898.39  111.722 -0.01  -0.10  0.04  -0.01  -3.481323      12.70756 
1 1 1 3   2  15 o 278.404 3.0567 269.607 210.500 210.500 742.157  24.053  809.639  24.053  -1.84  -1.08  -0.32 -0.57  -12.11942      6.113460 
1 1 1 3   2  16 o 268.993 3.1443 261.856 58.500  58.500  784.727  23.862  665.608  23.862  1.04   1.69   0.08  -0.15  22.14175       6.288625 
1 1 1 3   2  17 o 402.691 4.2122 392.803 338.300 338.300 1666.81  47.963  1579.76  47.963  1.26   -0.50  -0.34 0.32   10.80838       8.424301 
1 1 1 3   2  18 o 508.004 5.3019 495.278 288.400 288.400 2528.71  76.168  2640.67  76.168  0.25   -0.74  0.16  0.12   -11.01971      10.60388 
1 1 1 3   2  19 o 275.166 3.1164 259.546 205.000 205.000 731.753  24.244  783.820  24.244  -0.44  -0.21  -0.04 -0.05  -9.460999      6.232805 
1 1 1 3   2  20 o 289.135 3.2047 278.104 21.500  21.500  813.743  26.201  859.511  26.201  0.79   0.31   -0.20 -0.19  -7.914520      6.409379 
1 1 1 3   2  21 o 173.300 2.6307 159.454 125.500 125.500 313.929  12.885  287.251  12.885  -0.11  0.15   0.00  0.01   7.697006       5.261500 
1 1 1 3   2  22 o 502.584 5.4121 491.092 77.200  77.200  2504.03  76.931  2557.39  76.931  0.18   0.78   0.89  -0.43  -5.308167      10.82423 
1 1 1 3   2  23 o 248.878 3.1009 238.958 247.800 247.800 649.477  21.810  590.920  21.810  -0.37  -0.92  0.12  -0.12  11.76430       6.201775 
1 1 1 3   2  24 o 234.163 2.6889 225.335 266.000 266.000 567.487  17.801  530.167  17.801  -0.09  -1.30  0.55  -0.08  7.968826       5.377761 
1 1 1 3   2  25 o 194.817 2.7717 182.274 20.900  20.900  374.443  15.272  385.229  15.272  0.33   0.13   -0.18 -0.16  -2.768173      5.543442 
1 1 1 3   2  26 o 195.469 2.8320 185.917 264.800 264.800 372.630  15.653  392.340  15.653  -0.15  -1.62  1.59  -0.29  -5.041718      5.664036 
1 1 1 3   2  27 o 227.654 2.9500 218.689 140.000 140.000 525.108  18.994  512.700  18.994  -0.29  0.24   -0.05 0.30   2.725235       5.900034 
1 1 1 3   2  28 o 106.978 2.8233 103.074 70.300  70.300  115.540  8.5426  113.631  8.5426  0.12   0.35   2.06  -1.69  0.8922272      5.646652 
1 1 1 3   2  29 o 347.735 4.1168 338.925 36.400  36.400  1257.62  40.470  1168.76  40.470  0.28   0.21   -0.01 -0.02  12.77728       8.233603 
1 1 1 3   2  30 o 82.923  3.1404 77.612  354.800 354.800 83.469   7.2541  55.742   7.2541  3.26   -0.30  -0.66 0.12   16.71885       6.280880 
1 1 1 3   2  31 o 195.563 3.0134 190.454 152.200 152.200 366.282  16.656  400.548  16.656  -0.89  0.47   -0.12 0.18   -8.760818      6.026812 
1 1 1 3   2  32 f 121.128 2.9574 116.828 288.800 288.800 156.249  10.118  138.113  10.118  0.51   -1.51  0.62  0.48   7.485985       5.914771 
1 1 1 3   2  33 o 164.335 3.0131 159.646 44.900  44.900  253.606  13.983  288.397  13.983  0.12   0.12   -0.00 -0.00  -10.58534      6.026101 
1 1 1 3   2  34 o 89.972  4.1263 83.820  207.300 207.300 102.655  10.261  62.519   10.261  -2.30  -1.19  -0.20 -0.28  22.30457       8.252520 
1 1 1 3   2  35 o 143.366 4.2655 139.296 188.200 188.200 218.338  17.276  195.239  17.276  -0.57  -0.08  -0.13 -0.04  8.055756       8.530984 
1 1 1 3   2  36 o 104.559 4.3106 100.582 179.600 179.600 113.774  12.742  106.138  12.742  -0.46  0.00   -0.43 0.01   3.651451       8.621243 
1 1 1 3   2  37 o 60.266  11.784 53.042  0.0000  0.0000  38.322   13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   2  38 o 237.878 6.2795 231.855 0.0000  0.0000  569.921  29.875  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   2  39 o 105.984 8.1278 102.659 0.0000  0.0000  113.822  17.228  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   2  40 o 245.998 4.2189 239.719 185.300 185.300 598.699  29.350  621.988  29.350  -0.31  -0.03  -0.12 -0.02  -4.733643      8.437745 
1 1 1 3   2  41 o 87.643  11.299 82.563  0.0000  0.0000  79.556   19.805  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   2  42 o 43.584  15.000 36.464  0.0000  0.0000  19.328   15.844  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   2  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   2  44 o 55.244  15.709 40.074  0.0000  0.0000  35.077   18.183  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   2  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   2  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   3  0  o 531.133 9.2946 505.497 314.100 314.100 3020.36  139.402 2648.07  139.402 1.03   -1.07  0.01  0.20   35.04736       18.58919 
1 1 1 3   3  1  o 333.581 2.9641 307.310 96.000  96.000  1221.83  27.871  1009.55  27.871  -0.56  5.36   1.01  0.21   31.81787       5.928113 
1 1 1 3   3  2  o 230.194 2.3870 207.438 2.6000  2.6000  593.544  15.463  470.082  15.463  9.41   0.43   -2.26 -0.21  26.81696       4.774021 
1 1 1 3   3  3  o 316.128 3.3200 214.853 41.800  41.800  1011.89  29.684  987.793  29.684  0.43   0.39   -0.06 -0.55  3.811829       6.640087 
1 1 1 3   3  4  o 386.288 3.9181 345.939 128.700 128.700 1499.92  42.808  1486.32  42.808  -0.06  0.08   0.02  0.09   1.760529       7.836238 
1 1 1 3   3  5  o 495.884 4.4065 469.774 91.100  91.100  2349.31  61.755  2575.52  61.755  -0.07  3.80   0.89  0.03   -22.80899      8.812942 
1 1 1 3   3  6  o 160.491 1.6643 143.726 179.700 179.700 310.970  7.4450  209.270  7.4450  -17.95 0.08   -4.94 0.05   31.68398       3.328540 
1 1 1 3   3  7  o 454.361 4.4813 436.837 69.600  69.600  1883.53  57.412  2259.35  57.412  4.27   11.47  2.17  -1.88  -41.35782      8.962661 
1 1 1 3   3  8  o 498.612 5.1154 486.024 141.900 141.900 2663.96  72.016  2324.69  72.016  -2.63  2.06   -0.09 0.36   34.02145       10.23074 
1 1 1 3   3  9  o 252.804 2.7193 243.686 253.700 253.700 702.880  19.376  579.179  19.376  -1.55  -5.30  0.86  -0.55  24.46577       5.438643 
1 1 1 3   3  10 o 225.010 2.3472 221.483 219.700 219.700 503.012  14.938  510.170  14.938  -0.63  -0.52  -0.88 -4.68  -1.590729      4.694326 
1 1 1 3   3  11 f 400.126 3.8994 389.915 57.500  57.500  1718.35  44.049  1493.29  44.049  1.11   1.75   0.06  -0.14  28.12451       7.798882 
1 1 1 3   3  12 o 170.477 2.0323 162.303 37.600  37.600  354.542  9.6403  233.275  9.6403  12.30  9.48   -0.77 -2.92  35.56697       4.064531 
1 1 1 3   3  13 o 158.843 1.9875 140.766 268.200 268.200 242.725  8.9244  262.244  8.9244  -0.04  -1.23  0.62  -0.04  -6.144165      3.975027 
1 1 1 3   3  14 o 680.875 6.9117 663.625 203.700 203.700 4978.43  132.864 4332.96  132.864 -1.88  -0.83  -0.08 -0.08  47.39984       13.82336 
1 1 1 3   3  15 o 632.841 7.6014 616.880 85.000  85.000  4370.90  135.680 3678.81  135.680 0.17   1.98   0.09  -0.02  54.68152       15.20270 
1 1 1 3   3  16 o 277.949 3.0442 269.432 57.100  57.100  734.474  23.910  812.312  23.910  1.67   2.58   0.41  -0.92  -14.00220      6.088482 
1 1 1 3   3  17 o 135.310 2.4378 101.831 243.800 243.800 168.418  9.3062  198.484  9.3062  -0.60  -1.21  0.16  -0.21  -11.11008      4.875561 
1 1 1 3   3  18 o 224.616 2.9125 207.978 109.600 109.600 469.844  18.469  540.905  18.469  -1.20  3.37   0.80  0.65   -15.81839      5.825069 
1 1 1 3   3  19 o 394.517 4.2493 384.573 9.8000  9.8000  1498.68  47.390  1618.47  47.390  0.91   0.16   -0.11 -0.04  -15.18155      8.498598 
1 1 1 3   3  20 o 320.549 3.5317 311.925 97.500  97.500  939.878  31.927  1120.51  31.927  -0.56  4.22   0.57  0.15   -28.17599      7.063396 
1 1 1 3   3  21 o 154.998 2.4172 105.794 33.200  33.200  234.421  10.595  246.304  10.595  0.69   0.45   -0.36 -0.82  -3.833374      4.834476 
1 1 1 3   3  22 o 434.021 4.6971 422.905 196.800 196.800 1929.48  57.651  1844.25  57.651  -0.62  -0.19  -0.13 -0.08  9.819275       9.394261 
1 1 1 3   3  23 o 206.019 2.6955 191.281 335.600 335.600 437.773  15.701  411.811  15.701  0.41   -0.19  -0.07 0.08   6.300842       5.390928 
1 1 1 3   3  24 o 434.480 4.6413 423.152 284.600 284.600 1797.15  56.983  1987.90  56.983  0.68   -2.64  0.47  0.26   -21.95181      9.282660 
1 1 1 3   3  25 o 154.841 2.5535 148.151 197.800 197.800 225.449  11.167  254.847  11.167  -3.69  -1.19  -1.90 -1.36  -9.493011      5.107000 
1 1 1 3   3  26 o 256.663 3.1560 247.721 258.300 258.300 645.945  22.908  673.244  22.908  -0.31  -1.51  1.34  -0.58  -5.317871      6.312063 
1 1 1 3   3  27 o 220.376 2.7104 212.962 17.100  17.100  489.458  16.894  482.920  16.894  0.21   0.06   -0.27 -0.18  1.483414       5.420869 
1 1 1 3   3  28 o 231.419 3.1756 225.207 30.200  30.200  567.678  20.760  506.018  20.760  0.88   0.51   -0.05 -0.09  13.32207       6.351156 
1 1 1 3   3  29 o 159.069 3.5860 153.322 33.200  33.200  222.346  16.035  287.013  16.035  2.60   1.70   -0.19 -0.44  -20.32645      7.171958 
1 1 1 3   3  30 o 291.782 3.3786 284.126 282.100 282.100 883.277  27.871  824.243  27.871  0.34   -1.59  0.44  0.20   10.11624       6.757298 
1 1 1 3   3  31 o 98.157  3.7867 92.717  34.400  34.400  71.777   10.213  125.228  10.213  2.82   1.94   -0.13 -0.33  -27.22728      7.573342 
1 1 1 3   3  32 o 115.980 2.5832 111.813 79.500  79.500  122.651  8.4472  147.420  8.4472  0.40   2.18   0.60  -0.23  -10.67801      5.166447 
1 1 1 3   3  33 f 145.844 3.2569 135.770 11.900  11.900  188.558  13.363  239.623  13.363  0.48   0.10   -0.01 -0.01  -17.50661      6.513872 
1 1 1 3   3  34 f 113.056 3.7492 109.643 213.600 213.600 148.708  11.883  109.479  11.883  -1.65  -1.10  -0.11 -0.27  17.34941       7.498362 
1 1 1 3   3  35 o 27.245  11.192 12.914  0.0000  0.0000  2.5771   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   3  36 o 156.220 3.7371 152.243 140.200 140.200 246.590  16.513  243.584  16.513  -0.03  0.03   -0.01 0.04   0.9622955      7.474265 
1 1 1 3   3  37 o 175.088 3.6176 170.671 66.700  66.700  324.237  17.897  291.833  17.897  0.25   0.59   0.08  -0.08  9.253845       7.235243 
1 1 1 3   3  38 o 94.465  7.9064 90.748  0.0000  0.0000  90.246   14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   3  39 f 128.238 4.6365 125.025 34.600  34.600  174.909  16.799  157.203  16.799  0.44   0.31   -0.07 -0.18  6.903450       9.273034 
1 1 1 3   3  40 o 143.551 7.2309 139.915 0.0000  0.0000  208.793  20.760  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   3  41 o 143.029 6.2896 139.408 0.0000  0.0000  206.932  17.992  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   3  42 o 95.821  8.7658 92.468  0.0000  0.0000  94.351   16.799  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   3  43 o 159.611 7.9834 155.568 0.0000  0.0000  261.623  25.485  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   3  44 o 42.104  16.893 36.940  0.0000  0.0000  13.840   21.667  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   3  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   3  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   3  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   4  0  o 558.588 8.8555 529.968 0.0000  0.0000  3125.98  98.932  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   4  1  o 571.588 6.5694 544.305 246.900 246.900 3452.98  106.091 3099.58  106.091 -0.27  -0.63  0.02  -0.02  30.91357       13.13879 
1 1 1 3   4  2  o 65.481  0.9721 57.555  252.200 252.200 64.093   1.6703  25.914   1.6703  -5.47  -17.06 3.77  -2.70  29.15304       1.944250 
1 1 1 3   4  3  o 346.399 3.4000 307.088 146.600 146.600 1211.52  33.311  1189.91  33.311  -0.30  0.20   -0.12 0.29   3.120544       6.800098 
1 1 1 3   4  4  o 256.202 2.7939 225.568 53.900  53.900  581.232  20.140  736.812  20.140  6.99   9.58   0.95  -2.98  -30.36282      5.587801 
1 1 1 3   4  5  o 322.947 3.3547 230.271 298.900 298.900 1025.21  30.639  1062.58  30.639  0.36   -0.65  0.21  0.33   -5.785461      6.709332 
1 1 1 3   4  6  o 285.851 2.6748 278.602 207.700 207.700 841.901  21.619  793.651  21.619  -0.19  -0.10  -0.01 -0.01  8.439575       5.349621 
1 1 1 3   4  7  o 94.722  1.3220 72.812  162.600 162.600 81.990   3.5316  97.834   3.5316  -1.99  0.62   -0.74 0.51   -8.363609      2.644068 
1 1 1 3   4  8  o 437.146 4.5685 426.841 28.600  28.600  1986.28  56.458  1844.96  56.458  2.60   1.42   -0.61 -0.95  16.16287       9.136998 
1 1 1 3   4  9  o 121.970 1.5401 110.691 343.300 343.300 176.627  5.2496  123.367  5.2496  6.15   -1.84  -1.09 0.72   21.83331       3.080269 
1 1 1 3   4  10 o 89.423  1.1993 78.626  221.100 221.100 60.753   2.9589  101.843  2.9589  -6.57  -5.72  -0.26 -1.85  -22.97519      2.398522 
1 1 1 3   4  11 o 99.994  1.1919 90.118  112.300 112.300 116.113  3.3407  85.092   3.3407  -1.72  4.20   0.80  0.79   15.51130       2.383806 
1 1 1 3   4  12 o 153.383 1.7712 142.782 331.700 331.700 232.750  7.6836  237.904  7.6836  0.20   -0.11  -0.16 0.24   -1.680176      3.542332 
1 1 1 3   4  13 o 446.509 4.6636 435.805 330.000 330.000 1965.32  58.892  2027.75  58.892  0.92   -0.53  -0.39 0.68   -6.990112      9.327119 
1 1 1 3   4  14 o 582.460 5.9729 567.596 228.900 228.900 3642.83  98.216  3163.77  98.216  -2.10  -2.41  0.04  -0.28  41.12347       11.94576 
1 1 1 3   4  15 o 305.018 3.3535 296.285 79.400  79.400  901.794  28.921  960.399  28.921  0.39   2.11   1.06  -0.41  -9.606873      6.707055 
1 1 1 3   4  16 o 481.868 5.1183 469.530 88.800  88.800  2242.03  69.725  2409.45  69.725  0.02   1.04   0.14  -0.01  -17.37158      10.23663 
1 1 1 3   4  17 o 186.256 2.2860 177.477 105.300 105.300 306.818  11.979  389.667  11.979  -2.50  9.11   2.63  1.56   -22.24066      4.572045 
1 1 1 3   4  18 o 462.588 4.9806 450.755 281.900 281.900 2029.70  65.096  2258.97  65.096  0.31   -1.49  0.13  0.06   -24.78085      9.961168 
1 1 1 3   4  19 o 311.139 3.4838 295.400 152.100 152.100 929.188  30.639  1009.08  30.639  -0.66  0.35   -0.05 0.07   -12.83835      6.967556 
1 1 1 3   4  20 o 140.226 2.3103 117.289 293.800 293.800 195.382  9.1630  198.007  9.1630  0.07   -0.15  0.38  0.42   -0.9359283     4.620644 
1 1 1 3   4  21 o 467.543 5.0547 455.262 248.600 248.600 2114.61  66.814  2266.08  66.814  -0.63  -1.60  0.32  -0.30  -16.19916      10.10937 
1 1 1 3   4  22 o 321.709 3.5364 313.519 309.200 309.200 1070.17  32.166  1002.35  32.166  0.22   -0.27  0.01  0.03   10.53992       7.072845 
1 1 1 3   4  23 o 228.755 3.1734 221.436 235.400 235.400 504.062  20.521  543.816  20.521  -0.77  -1.12  0.20  -0.54  -8.689224      6.346797 
1 1 1 3   4  24 o 51.212  5.2340 25.375  329.400 329.400 29.541   7.5404  23.242   7.5404  0.29   -0.17  -0.05 0.09   6.150509       10.46790 
1 1 1 3   4  25 o 165.961 2.4473 158.221 286.600 286.600 251.697  11.454  300.614  11.454  0.30   -1.02  0.06  0.04   -14.73755      4.894544 
1 1 1 3   4  26 o 241.165 2.8756 235.175 81.400  81.400  586.481  19.615  578.082  19.615  0.02   0.16   0.13  -0.04  1.741409       5.751198 
1 1 1 3   4  27 o 164.783 3.4715 158.495 199.900 199.900 276.179  16.178  267.923  16.178  -0.40  -0.14  -0.43 -0.35  2.505203       6.943003 
1 1 1 3   4  28 o 269.837 3.2771 262.996 50.000  50.000  714.095  25.007  745.021  25.007  0.10   0.12   0.00  -0.01  -5.730316      6.554290 
1 1 1 3   4  29 f 275.409 3.4101 268.310 227.800 227.800 801.955  26.535  719.966  26.535  -1.95  -2.15  0.07  -0.73  14.88513       6.820169 
1 1 1 3   4  30 o 35.245  9.7606 22.664  0.0000  0.0000  12.933   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   4  31 o 228.449 3.1614 222.617 70.700  70.700  516.518  20.426  529.880  20.426  0.07   0.19   0.07  -0.05  -2.924667      6.322705 
1 1 1 3   4  32 o 102.175 2.9771 96.742  97.400  97.400  98.025   8.5903  111.483  8.5903  -0.11  0.82   0.26  0.07   -6.585884      5.954274 
1 1 1 3   4  33 o 158.748 3.4886 154.882 255.800 255.800 228.408  15.606  278.661  15.606  -0.49  -1.92  0.28  -0.15  -15.82805      6.977199 
1 1 1 3   4  34 o 133.268 3.0813 129.602 99.300  99.300  189.560  11.597  166.987  11.597  -0.25  1.55   0.58  0.20   8.469238       6.162572 
1 1 1 3   4  35 o 83.772  5.8676 79.695  60.500  60.500  90.294   13.554  53.785   13.554  0.83   1.46   0.13  -0.22  21.79053       11.73521 
1 1 1 3   4  36 o 171.614 3.3071 166.123 268.500 268.500 279.997  16.035  311.543  16.035  -0.05  -1.97  0.88  -0.04  -9.190857      6.614180 
1 1 1 3   4  37 o 118.737 5.0021 112.004 354.800 354.800 142.504  16.799  141.931  16.799  0.02   -0.00  -0.15 0.03   0.2411575      10.00413 
1 1 1 3   4  38 o 99.764  4.8668 91.334  35.200  35.200  124.799  13.458  78.649   13.458  0.23   0.16   -0.00 -0.00  23.12926       9.733600 
1 1 1 3   4  39 o 97.774  9.1764 93.224  0.0000  0.0000  97.405   17.944  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   4  40 o 157.995 6.4943 153.996 0.0000  0.0000  252.460  20.521  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   4  41 o 121.580 8.4787 118.439 0.0000  0.0000  151.190  20.617  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   4  42 o 109.316 8.5131 104.090 0.0000  0.0000  122.794  18.612  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   4  43 o 156.951 9.3502 152.976 0.0000  0.0000  255.706  29.350  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   4  44 o 95.435  11.052 91.921  0.0000  0.0000  96.594   21.094  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   4  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   4  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   4  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   4  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   5  0  o 126.728 1.4855 119.777 55.200  55.200  116.876  5.1542  211.322  5.1542  12.98  18.64  1.90  -5.14  -37.26331      2.971039 
1 1 1 3   5  1  o 279.734 2.3607 270.485 51.100  51.100  743.684  18.660  823.097  18.660  1.39   1.72   0.09  -0.43  -14.19437      4.721433 
1 1 1 3   5  2  o 135.207 1.3703 124.957 328.100 328.100 209.365  5.2019  158.110  5.2019  4.62   -2.88  -0.53 1.08   18.95451       2.740646 
1 1 1 3   5  3  o 368.130 4.0199 359.492 198.600 198.600 1341.43  41.854  1373.07  41.854  -0.73  -0.25  -0.74 -0.57  -4.297516      8.039767 
1 1 1 3   5  4  o 243.366 2.8582 232.725 34.100  34.100  616.881  19.662  569.062  19.662  2.36   1.60   -0.66 -1.64  9.824600       5.716439 
1 1 1 3   5  5  o 231.645 2.5106 221.197 191.100 191.100 498.860  16.417  576.411  16.417  -4.26  -0.83  -1.19 -0.48  -16.73933      5.021208 
1 1 1 3   5  6  o 710.865 14.518 692.860 0.0000  0.0000  5111.30  206.407 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   5  7  o 357.105 3.7571 346.368 220.700 220.700 1306.49  37.941  1248.51  37.941  -0.59  -0.51  -0.04 -0.24  8.118744       7.514115 
1 1 1 3   5  8  o 253.308 2.7969 239.915 57.100  57.100  691.427  19.996  594.833  19.996  1.61   2.48   0.19  -0.43  19.06639       5.593838 
1 1 1 3   5  9  o 125.518 1.4788 120.021 8.6000  8.6000  155.962  5.2496  159.208  5.2496  0.63   0.09   -3.16 -0.97  -1.292740      2.957514 
1 1 1 3   5  10 o 323.342 3.2354 307.750 19.100  19.100  1047.40  29.589  1045.30  29.589  0.06   0.02   -0.57 -0.45  0.3247070      6.470724 
1 1 1 3   5  11 o 116.941 1.4846 101.019 184.400 184.400 158.396  4.8679  116.733  4.8679  -8.00  -0.61  -2.77 -0.43  17.81374       2.969197 
1 1 1 3   5  12 o 340.918 3.4610 332.046 274.400 274.400 1245.84  33.311  1083.10  33.311  0.22   -2.87  0.34  0.05   23.86777       6.921926 
1 1 1 3   5  13 o 189.786 2.1042 176.440 224.500 224.500 392.578  11.263  329.344  11.263  -1.64  -1.61  -0.01 -0.31  16.65941       4.208486 
1 1 1 3   5  14 o 214.986 2.5559 205.968 51.300  51.300  396.587  15.415  533.126  15.415  7.19   8.99   0.52  -2.34  -31.75517      5.111762 
1 1 1 3   5  15 o 137.430 1.8886 125.630 7.2000  7.2000  212.229  7.3018  166.939  7.3018  5.21   0.65   -1.50 -0.38  16.47748       3.777230 
1 1 1 3   5  16 o 524.856 5.4581 511.621 217.800 217.800 2858.43  80.988  2661.52  80.988  -0.80  -0.62  -0.03 -0.12  18.75848       10.91623 
1 1 1 3   5  17 o 223.361 2.5932 218.281 34.000  34.000  522.817  16.369  475.905  16.369  3.45   2.33   -1.19 -2.97  10.50157       5.186452 
1 1 1 3   5  18 o 388.627 4.8063 378.469 227.500 227.500 1505.27  52.831  1519.20  52.831  -0.10  -0.11  0.02  -0.23  -1.792908      9.612597 
1 1 1 3   5  19 o 144.928 2.1321 136.645 69.400  69.400  219.579  8.7335  200.823  8.7335  0.44   1.17   0.51  -0.45  6.470642       4.264276 
1 1 1 3   5  20 o 294.081 3.4426 286.590 236.900 236.900 859.893  28.634  871.155  28.634  -0.05  -0.07  0.02  -0.05  -1.914917      6.885168 
1 1 1 3   5  21 o 148.845 2.6470 134.482 19.000  19.000  205.118  11.120  238.859  11.120  1.97   0.68   -0.55 -0.43  -11.33426      5.294066 
1 1 1 3   5  22 o 244.567 2.9115 235.516 177.200 177.200 602.421  20.140  594.737  20.140  -0.15  0.01   -0.20 0.02   1.570877       5.822954 
1 1 1 3   5  23 o 447.426 4.7645 435.817 236.700 236.700 2116.85  60.228  1898.61  60.228  -1.26  -1.92  0.11  -0.25  24.38861       9.528939 
1 1 1 3   5  24 o 98.661  2.3269 88.847  310.000 310.000 94.016   6.4905  100.841  6.4905  0.41   -0.49  0.08  0.43   -3.458565      4.653867 
1 1 1 3   5  25 o 326.242 3.7342 318.115 311.300 311.300 1073.51  34.457  1059.09  34.457  0.14   -0.16  0.02  0.19   2.208923       7.468388 
1 1 1 3   5  26 o 230.316 2.8428 220.962 256.100 256.100 521.624  18.517  540.666  18.517  -0.08  -0.33  0.09  -0.05  -4.133850      5.685678 
1 1 1 3   5  27 o 69.003  3.5701 55.252  257.800 257.800 59.560   6.8245  37.177   6.8245  -0.40  -1.85  0.25  -0.11  16.21854       7.140166 
1 1 1 3   5  28 o 55.758  5.0784 46.609  304.800 304.800 48.726   7.1109  18.278   7.1109  0.94   -1.35  0.04  0.11   27.90613       10.15690 
1 1 1 3   5  29 o 81.517  3.4340 68.474  215.500 215.500 74.879   7.8745  58.844   7.8745  -1.13  -0.80  -0.12 -0.36  9.835609       6.868045 
1 1 1 3   5  30 o 158.476 2.9867 153.640 142.300 142.300 234.325  13.363  269.641  13.363  -0.94  0.73   -0.05 0.19   -11.14233      5.973411 
1 1 1 3   5  31 o 187.674 2.6535 181.426 84.500  84.500  365.614  14.079  340.368  14.079  0.11   1.13   0.43  -0.08  6.726028       5.307007 
1 1 1 3   5  32 o 50.205  6.5915 40.433  71.200  71.200  40.327   8.9244  14.174   8.9244  0.31   0.91   0.06  -0.04  26.15643       13.18303 
1 1 1 3   5  33 o 203.277 3.0963 198.743 241.500 241.500 408.232  17.801  420.592  17.801  -0.42  -0.76  0.80  -1.23  -3.040314      6.192687 
1 1 1 3   5  34 o 188.503 3.2675 183.615 314.400 314.400 350.342  17.419  362.608  17.419  0.24   -0.24  0.00  0.21   -3.253281      6.534989 
1 1 1 3   5  35 o 146.503 3.6574 142.243 227.000 227.000 200.966  15.129  230.555  15.129  -0.45  -0.48  0.01  -0.09  -10.09837      7.314895 
1 1 1 3   5  36 o 86.957  4.5987 72.113  226.100 226.100 76.263   11.311  75.977   11.311  -0.01  -0.01  0.01  -0.17  0.1646423      9.197408 
1 1 1 3   5  37 o 106.647 7.4285 103.294 0.0000  0.0000  114.872  15.844  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   5  38 o 110.511 7.2334 106.327 0.0000  0.0000  123.462  15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   5  39 o 104.058 8.4388 99.768  0.0000  0.0000  110.195  17.562  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   5  40 o 113.185 6.6199 110.318 0.0000  0.0000  129.714  14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   5  41 o 81.010  14.646 76.295  0.0000  0.0000  72.302   22.860  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   5  42 o 43.661  15.521 23.543  0.0000  0.0000  19.281   17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   5  43 o 64.583  18.789 61.466  0.0000  0.0000  50.253   25.723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   5  44 o 49.095  15.499 43.315  0.0000  0.0000  27.489   16.990  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   5  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   5  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   5  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   5  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   6  0  o 314.499 3.2892 307.630 189.500 189.500 972.378  29.255  1008.46  29.255  -1.22  -0.20  -1.03 -0.35  -5.736023      6.578369 
1 1 1 3   6  1  o 216.258 1.9572 206.527 3.8000  3.8000  553.074  11.836  389.810  11.836  21.15  1.40   -5.16 -0.69  37.74750       3.914442 
1 1 1 3   6  2  o 136.397 1.3680 124.897 356.600 356.600 208.936  5.2496  164.553  5.2496  4.23   -0.25  -0.98 0.12   16.26991       2.736076 
1 1 1 3   6  3  o 209.098 2.4936 203.587 49.000  49.000  443.691  14.747  431.426  14.747  0.80   0.92   0.43  -3.04  2.932861       4.987282 
1 1 1 3   6  4  o 100.956 1.9478 86.067  348.900 348.900 83.660   5.4883  122.078  5.4883  5.43   -1.06  -1.21 0.49   -19.02703      3.895662 
1 1 1 3   6  5  o 331.722 3.9180 323.216 127.900 127.900 1136.41  36.748  1068.45  36.748  -0.89  1.15   0.13  0.53   10.24338       7.836006 
1 1 1 3   6  6  o 210.106 2.8716 204.530 173.000 173.000 471.275  17.038  413.243  17.038  -4.69  0.57   -2.26 0.56   13.81026       5.743219 
1 1 1 3   6  7  o 121.281 1.8301 111.194 243.000 243.000 182.592  6.1564  115.492  6.1564  -4.57  -8.96  1.17  -1.61  27.66299       3.660246 
1 1 1 3   6  8  o 96.069  1.2694 80.062  211.100 211.100 101.843  3.4361  83.231   3.4361  -1.23  -0.74  -0.14 -0.26  9.687012       2.538805 
1 1 1 3   6  9  o 160.219 1.8858 154.680 264.500 264.500 290.210  8.4949  225.353  8.4949  -0.70  -7.22  1.92  -0.37  20.24010       3.771632 
1 1 1 3   6  10 o 210.854 2.2246 198.778 313.700 313.700 445.218  13.267  444.216  13.267  0.02   -0.02  0.01  0.19   0.2376556      4.449239 
1 1 1 3   6  11 o 248.040 2.3811 240.993 122.500 122.500 625.042  16.703  605.857  16.703  -0.37  0.57   0.23  0.49   3.867355       4.762218 
1 1 1 3   6  12 o 195.685 2.2426 185.542 347.300 347.300 394.630  12.408  371.580  12.408  0.50   -0.11  -0.12 0.06   5.889786       4.485249 
1 1 1 3   6  13 o 456.009 4.1460 445.115 97.900  97.900  2152.31  53.451  2011.33  53.451  -0.45  3.27   1.27  0.36   15.45773       8.291907 
1 1 1 3   6  14 o 270.701 2.8573 261.621 359.600 359.600 769.551  21.858  697.535  21.858  2.48   -0.02  -0.69 0.01   13.30173       5.714683 
1 1 1 3   6  15 f 353.959 3.7328 344.945 194.400 194.400 1234.48  37.368  1273.33  37.368  -0.46  -0.12  -0.18 -0.10  -5.487549      7.465691 
1 1 1 3   6  16 o 115.499 1.7971 92.767  16.800  16.800  135.870  5.8701  131.003  5.8701  0.50   0.15   -0.85 -0.56  2.107307       3.594196 
1 1 1 3   6  17 o 544.150 5.6541 530.661 101.000 101.000 2891.41  87.001  3041.84  87.001  -0.24  1.25   0.36  0.14   -13.82208      11.30827 
1 1 1 3   6  18 o 380.362 4.0203 371.001 114.200 114.200 1538.19  43.190  1360.80  43.190  -1.04  2.32   0.24  0.27   23.31863       8.040554 
1 1 1 3   6  19 o 574.379 5.9533 560.123 213.600 213.600 3460.19  96.641  3157.62  96.641  -1.87  -1.25  -0.14 -0.33  26.33893       11.90670 
1 1 1 3   6  20 o 268.687 3.1512 260.761 163.400 163.400 813.409  23.814  636.973  23.814  -6.61  1.97   -0.87 0.57   32.83296       6.302449 
1 1 1 3   6  21 o 149.386 2.3382 139.068 343.000 343.000 220.676  9.8789  225.878  9.8789  0.22   -0.07  -0.27 0.18   -1.741089      4.676318 
1 1 1 3   6  22 o 256.784 3.1487 249.893 234.200 234.200 750.795  22.717  575.075  22.717  -3.00  -4.17  0.12  -0.37  34.21558       6.297322 
1 1 1 3   6  23 o 95.515  2.7102 85.942  205.300 205.300 77.504   7.2541  106.234  7.2541  -2.09  -0.99  -0.22 -0.27  -15.03949      5.420471 
1 1 1 3   6  24 o 417.549 4.4771 407.114 309.300 309.300 1830.93  52.831  1667.10  52.831  1.25   -1.53  0.06  0.27   19.61884       8.954107 
1 1 1 3   6  25 o 157.435 2.5348 142.047 183.100 183.100 229.696  11.263  267.207  11.263  -1.99  -0.11  -0.39 -0.04  -11.91322      5.069511 
1 1 1 3   6  26 o 81.909  2.4316 70.742  28.200  28.200  69.200   5.6314  65.143   5.6314  0.18   0.10   -0.05 -0.08  2.476250       4.863180 
1 1 1 3   6  27 o 218.255 2.9005 212.725 1.7000  1.7000  459.822  17.897  494.803  17.897  0.10   0.00   -0.00 -0.00  -8.013977      5.801093 
1 1 1 3   6  28 o 141.658 2.4301 135.434 251.500 251.500 197.912  9.7357  203.973  9.7357  -0.04  -0.12  0.04  -0.03  -2.139282      4.860135 
1 1 1 3   6  29 o 36.850  6.0515 18.878  120.700 120.700 21.094   6.6336  7.0632   6.6336  -0.20  0.33   0.01  0.02   17.87870       12.10297 
1 1 1 3   6  30 o 198.456 2.9353 193.436 129.000 129.000 378.070  16.465  411.763  16.465  -0.39  0.49   0.02  0.09   -8.488846      5.870514 
1 1 1 3   6  31 f 358.025 4.1494 348.935 268.900 268.900 1241.35  41.997  1335.22  41.997  -0.02  -1.03  0.16  -0.01  -13.10989      8.298704 
1 1 1 3   6  32 o 69.315  4.3051 61.390  72.600  72.600  42.999   8.3994  53.928   8.3994  0.07   0.22   0.02  -0.01  -7.883461      8.610269 
1 1 1 3   6  33 o 180.642 3.3192 176.134 300.000 300.000 310.827  16.942  344.329  16.942  0.33   -0.57  0.05  0.08   -9.273117      6.638366 
1 1 1 3   6  34 o 32.703  11.472 8.6872  0.0000  0.0000  9.6880   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   6  35 o 78.200  8.4524 72.093  0.0000  0.0000  61.850   13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   6  36 o 45.311  13.368 33.780  0.0000  0.0000  21.571   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   6  37 o 140.035 4.5404 136.439 287.800 287.800 226.403  17.849  170.900  17.849  0.75   -2.35  0.39  0.28   19.81761       9.080764 
1 1 1 3   6  38 o 130.926 6.5065 127.610 0.0000  0.0000  173.095  17.038  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   6  39 o 205.022 6.1569 199.831 0.0000  0.0000  424.697  25.246  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   6  40 o 72.327  10.689 67.924  0.0000  0.0000  54.262   15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   6  41 o 51.648  17.789 47.083  0.0000  0.0000  28.873   22.287  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   6  42 o 47.947  16.579 44.214  0.0000  0.0000  24.721   19.376  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   6  43 o 46.442  18.103 38.611  0.0000  0.0000  20.187   24.244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   6  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   6  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   6  46 f 142.841 9.6891 138.805 0.0000  0.0000  217.622  27.680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   6  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   7  0  o 366.586 3.6271 357.317 257.400 257.400 1332.60  37.607  1357.80  37.607  -0.02  -0.11  0.02  -0.01  -3.436890      7.254158 
1 1 1 3   7  1  o 410.492 3.6711 399.974 189.500 189.500 1718.73  42.618  1654.98  42.618  -0.67  -0.11  -0.18 -0.06  7.766205       7.342228 
1 1 1 3   7  2  o 367.325 3.1745 357.888 312.500 312.500 1326.82  32.977  1373.88  32.977  0.34   -0.37  0.01  0.14   -6.405212      6.348915 
1 1 1 3   7  3  o 185.709 2.3833 165.473 168.400 168.400 364.612  12.504  325.956  12.504  -1.88  0.38   -0.54 0.23   10.40781       4.766531 
1 1 1 3   7  4  o 651.005 8.1524 634.626 15.600  15.600  4177.86  150.092 4335.88  150.092 0.55   0.15   -0.15 -0.09  -12.13611      16.30479 
1 1 1 3   7  5  o 630.186 12.984 614.224 0.0000  0.0000  3992.02  163.646 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   7  6  o 387.128 5.0393 377.548 55.300  55.300  1469.95  55.169  1532.13  55.169  0.63   0.91   0.25  -0.66  -8.031525      10.07851 
1 1 1 3   7  7  o 565.208 7.0812 550.857 217.400 217.400 3225.57  113.201 3180.95  113.201 -0.14  -0.11  -0.03 -0.12  3.947388       14.16240 
1 1 1 3   7  8  o 280.706 3.4069 272.415 341.200 341.200 881.368  26.916  700.637  26.916  4.26   -1.45  -0.36 0.28   32.19232       6.813871 
1 1 1 3   7  9  o 267.144 2.9103 254.981 113.200 113.200 762.869  21.953  666.658  21.953  -1.64  3.84   0.75  0.78   18.00745       5.820693 
1 1 1 3   7  10 o 488.282 4.3581 474.465 205.500 205.500 2227.57  60.085  2550.71  60.085  -7.90  -3.77  -1.35 -1.67  -33.08948      8.716170 
1 1 1 3   7  11 o 518.351 4.6107 504.970 90.300  90.300  2910.36  67.434  2477.88  67.434  -0.03  6.87   0.89  0.01   41.71649       9.221375 
1 1 1 3   7  12 o 422.149 4.1611 411.065 9.1000  9.1000  1807.74  49.681  1759.87  49.681  0.60   0.10   -0.32 -0.11  5.669464       8.322180 
1 1 1 3   7  13 o 263.028 2.5346 253.922 340.200 340.200 711.471  18.851  672.957  18.851  0.97   -0.35  -0.30 0.25   7.321167       5.069255 
1 1 1 3   7  14 o 381.550 3.4909 371.153 223.700 223.700 1558.91  37.607  1358.13  37.607  -4.43  -4.23  -0.06 -1.40  26.31049       6.981876 
1 1 1 3   7  15 o 228.766 2.8137 222.020 316.400 316.400 578.177  18.135  471.657  18.135  4.40   -4.19  -0.07 1.46   23.28148       5.627334 
1 1 1 3   7  16 o 64.755  1.7755 34.735  193.700 193.700 45.099   3.2452  38.895   3.2452  -1.79  -0.44  -2.16 -1.12  4.790447       3.550984 
1 1 1 3   7  17 o 135.287 2.5446 82.200  170.600 170.600 179.920  9.7357  186.315  9.7357  -0.20  0.03   -0.13 0.05   -2.363495      5.089164 
1 1 1 3   7  18 o 231.267 2.8366 223.731 136.400 136.400 575.457  18.517  496.330  18.517  -2.35  2.24   -0.04 0.78   17.10721       5.673257 
1 1 1 3   7  19 o 509.555 5.3284 496.858 154.600 154.600 2644.49  76.788  2561.35  76.788  -0.50  0.24   -0.12 0.15   8.157684       10.65685 
1 1 1 3   7  20 o 267.664 4.0092 259.459 249.000 249.000 716.816  30.353  718.104  30.353  -0.01  -0.01  0.09  -0.08  -0.2407227     8.018452 
1 1 1 3   7  21 o 144.673 2.1009 133.668 19.800  19.800  200.012  8.5903  219.006  8.5903  1.48   0.53   -0.53 -0.44  -6.564499      4.201858 
1 1 1 3   7  22 o 119.909 2.4089 107.645 352.400 352.400 151.858  8.1608  136.109  8.1608  1.43   -0.19  -0.62 0.17   6.567017       4.817860 
1 1 1 3   7  23 o 141.062 2.2381 134.709 143.600 143.600 191.421  8.9244  206.979  8.9244  -0.65  0.48   -0.08 0.26   -5.514603      4.476126 
1 1 1 3   7  24 o 162.143 2.2918 152.650 188.400 188.400 249.454  10.499  277.134  10.499  -2.28  -0.34  -0.89 -0.27  -8.535690      4.583526 
1 1 1 3   7  25 o 167.744 2.6114 155.023 185.600 185.600 259.810  12.361  304.480  12.361  -2.43  -0.24  -0.47 -0.09  -13.31482      5.222766 
1 1 1 3   7  26 o 210.148 2.6760 204.746 16.300  16.300  463.783  15.892  421.260  15.892  1.19   0.35   -0.18 -0.12  10.11720       5.352047 
1 1 1 3   7  27 o 53.051  3.9149 43.484  17.000  17.000  27.012   5.8701  29.493   5.8701  0.15   0.05   -0.08 -0.06  -2.338921      7.829760 
1 1 1 3   7  28 o 348.437 4.0390 339.607 248.700 248.700 1237.92  39.802  1199.59  39.802  -0.11  -0.28  0.05  -0.05  5.499176       8.078016 
1 1 1 3   7  29 o 116.520 2.8784 112.857 9.2000  9.2000  111.054  9.3539  163.598  9.3539  5.18   0.84   -0.86 -0.28  -22.54736      5.756886 
1 1 1 3   7  30 o 125.595 3.1538 120.252 32.700  32.700  131.432  11.072  187.365  11.072  1.42   0.91   -0.04 -0.10  -22.26708      6.307610 
1 1 1 3   7  31 o 160.817 2.7699 155.082 295.400 295.400 258.760  12.599  259.667  12.599  0.01   -0.03  0.10  0.12   -0.2819061     5.539812 
1 1 1 3   7  32 o 240.724 3.3506 234.685 317.600 317.600 574.168  22.812  588.629  22.812  0.16   -0.14  -0.01 0.10   -3.003525      6.701268 
1 1 1 3   7  33 o 88.606  4.4986 83.215  26.500  26.500  88.528   11.215  69.964   11.215  1.12   0.56   -0.25 -0.33  10.47597       8.997157 
1 1 1 3   7  34 o 67.630  7.8681 60.375  0.0000  0.0000  46.197   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   7  35 o 172.223 3.8658 167.723 158.100 158.100 238.668  18.517  364.230  18.517  -3.84  1.54   -0.24 0.23   -36.45323      7.731651 
1 1 1 3   7  36 o 201.996 3.8054 196.930 74.500  74.500  387.233  21.714  433.955  21.714  0.20   0.71   0.09  -0.05  -11.56503      7.610708 
1 1 1 3   7  37 o 138.064 4.5861 134.567 82.800  82.800  160.592  17.706  227.023  17.706  0.15   1.16   0.07  -0.02  -24.05844      9.172103 
1 1 1 3   7  38 o 152.517 3.7946 148.667 171.300 171.300 233.562  16.369  235.232  16.369  -0.02  0.00   -0.02 0.01   -0.5475922     7.589283 
1 1 1 3   7  39 f 130.994 7.2864 127.676 0.0000  0.0000  174.384  19.090  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   7  40 o 91.022  8.7561 88.110  0.0000  0.0000  85.187   15.940  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   7  41 f 50.758  17.138 45.014  0.0000  0.0000  28.444   20.665  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   7  42 o 46.668  16.681 42.538  0.0000  0.0000  23.194   19.758  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   7  43 o 89.629  10.995 86.706  0.0000  0.0000  85.808   19.710  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   7  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   7  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   7  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   7  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   8  0  o 538.166 5.2844 524.486 192.400 192.400 2979.22  80.415  2822.40  80.415  -0.73  -0.16  -0.09 -0.04  14.56995       10.56880 
1 1 1 3   8  1  f 274.701 2.5290 266.395 279.100 279.100 807.539  19.615  703.930  19.615  0.77   -4.79  1.14  0.38   18.85849       5.057922 
1 1 1 3   8  2  o 791.181 9.9383 771.149 78.300  78.300  6245.22  222.394 6335.47  222.394 0.02   0.09   0.03  -0.01  -5.703247      19.87657 
1 1 1 3   8  3  o 354.549 4.1079 345.569 236.200 236.200 1228.04  41.186  1288.50  41.186  -0.01  -0.02  0.00  -0.00  -8.527222      8.215826 
1 1 1 3   8  4  o 299.410 5.4552 286.548 333.500 333.500 831.974  46.101  966.031  46.101  1.42   -0.71  -0.13 0.17   -22.38687      10.91050 
1 1 1 3   8  5  o 257.423 5.4547 249.935 313.100 313.100 647.377  39.706  680.068  39.706  0.22   -0.24  0.01  0.11   -6.349670      10.90932 
1 1 1 3   8  6  o 673.687 13.793 656.623 0.0000  0.0000  4559.75  185.838 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   8  7  o 622.073 7.5621 606.367 328.400 328.400 3886.70  133.055 3875.05  133.055 0.03   -0.02  -0.04 0.07   0.9359741      15.12428 
1 1 1 3   8  8  o 329.593 4.2191 322.204 43.700  43.700  1154.68  39.277  1021.96  39.277  2.68   2.56   -0.05 -1.00  20.13400       8.438255 
1 1 1 3   8  9  o 640.717 6.3555 624.825 152.400 152.400 4030.82  115.158 4198.00  115.158 -1.02  0.53   -0.23 0.33   -13.04614      12.71105 
1 1 1 3   8  10 o 492.517 4.3649 480.483 330.900 330.900 2464.14  60.800  2392.65  60.800  0.70   -0.39  -0.21 0.34   7.257660       8.729828 
1 1 1 3   8  11 o 373.557 5.6533 364.092 266.400 266.400 1348.06  59.703  1448.71  59.703  -0.02  -0.28  0.02  -0.00  -13.47186      11.30667 
1 1 1 3   8  12 o 354.006 3.1941 343.416 77.500  77.500  1223.60  31.975  1284.59  31.975  0.48   2.17   1.44  -0.67  -8.614471      6.388271 
1 1 1 3   8  13 o 569.517 5.0520 554.718 134.200 134.200 3389.84  81.322  3109.22  81.322  -1.76  1.81   0.01  0.41   24.63641       10.10392 
1 1 1 3   8  14 o 591.061 5.8325 575.744 249.300 249.300 3686.45  97.405  3319.35  97.405  -1.10  -2.90  0.36  -0.31  31.05377       11.66495 
1 1 1 3   8  15 o 302.013 2.8444 293.443 139.800 139.800 935.249  24.292  890.245  24.292  -0.51  0.43   -0.03 0.17   7.450623       5.688708 
1 1 1 3   8  16 o 461.553 4.1309 449.820 91.300  91.300  2237.16  53.880  2031.33  53.880  -0.02  1.05   0.07  0.00   22.29794       8.261807 
1 1 1 3   8  17 o 333.858 3.4291 325.504 203.400 203.400 1165.85  32.357  1066.68  32.357  -0.75  -0.32  -0.05 -0.06  14.85217       6.858237 
1 1 1 3   8  18 o 231.231 2.5445 224.058 95.800  95.800  614.829  16.513  460.681  16.513  -0.81  7.94   1.13  0.23   33.33220       5.089083 
1 1 1 3   8  19 o 329.839 3.6642 321.544 199.900 199.900 1124.81  34.170  1054.51  34.170  -0.76  -0.27  -0.09 -0.08  10.65634       7.328316 
1 1 1 3   8  20 o 224.734 2.7577 216.445 70.300  70.300  529.546  17.515  481.966  17.515  0.45   1.25   0.18  -0.15  10.58604       5.515450 
1 1 1 3   8  21 o 274.664 3.1665 267.894 350.400 350.400 792.411  24.578  719.154  24.578  1.63   -0.28  -0.26 0.09   13.33569       6.333046 
1 1 1 3   8  22 o 330.845 3.6570 323.117 144.100 144.100 1080.04  34.218  1113.59  34.218  -0.87  0.63   -0.30 0.90   -5.070374      7.314002 
1 1 1 3   8  23 o 164.258 2.4995 159.473 349.300 349.300 286.392  11.597  254.226  11.597  3.24   -0.61  -1.45 0.57   9.791321       4.998981 
1 1 1 3   8  24 o 110.351 3.0449 104.619 307.100 307.100 127.280  9.4971  116.781  9.4971  0.48   -0.64  0.13  0.46   4.757225       6.089785 
1 1 1 3   8  25 f 166.146 2.3054 160.941 107.000 107.000 273.268  10.833  279.472  10.833  -0.04  0.14   0.06  0.04   -1.867081      4.610834 
1 1 1 3   8  26 o 202.514 3.3565 195.951 345.500 345.500 366.951  19.137  457.817  19.137  4.59   -1.18  -0.73 0.41   -22.43466      6.712927 
1 1 1 3   8  27 o 34.082  5.7502 20.267  359.700 359.700 10.595   5.4883  13.792   5.4883  0.43   -0.00  -0.38 0.00   -4.458015      11.50049 
1 1 1 3   8  28 o 109.421 2.9460 103.923 157.500 157.500 123.033  9.1153  117.019  9.1153  -0.67  0.28   -0.84 0.84   2.747749       5.891921 
1 1 1 3   8  29 o 165.461 2.6778 161.250 135.100 135.100 295.937  12.504  253.510  12.504  -1.27  1.27   -0.00 0.30   12.82077       5.355585 
1 1 1 3   8  30 o 47.727  5.5868 37.708  160.500 160.500 21.189   7.3495  25.580   7.3495  -0.09  0.03   -0.01 0.01   -5.301109      11.17362 
1 1 1 3   8  31 f 141.038 3.4080 136.902 220.900 220.900 168.275  13.458  233.562  13.458  -2.73  -2.36  -0.07 -0.48  -23.14494      6.815927 
1 1 1 3   8  32 o 248.830 3.3974 242.281 152.200 152.200 558.563  23.814  687.274  23.814  -3.41  1.80   -0.25 0.36   -25.86337      6.794853 
1 1 1 3   8  33 o 110.660 4.1187 102.327 187.300 187.300 110.577  12.838  136.348  12.838  -0.76  -0.10  -0.11 -0.03  -11.64425      8.237374 
1 1 1 3   8  34 o 155.779 3.6189 151.839 136.500 136.500 213.279  15.844  276.322  15.844  -0.59  0.56   -0.00 0.04   -20.23489      7.237705 
1 1 1 3   8  35 o 141.707 4.2816 138.212 74.100  74.100  175.290  17.038  230.984  17.038  0.46   1.62   0.18  -0.11  -19.65111      8.563158 
1 1 1 3   8  36 o 74.805  6.6669 69.245  0.0000  0.0000  56.505   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   8  37 o 49.766  13.239 44.894  0.0000  0.0000  26.821   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   8  38 o 155.908 4.1511 151.936 82.000  82.000  261.051  18.278  230.555  18.278  0.07   0.48   0.06  -0.02  9.780045       8.302224 
1 1 1 3   8  39 o 68.718  9.8270 63.200  0.0000  0.0000  48.869   13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   8  40 o 31.087  13.889 22.910  0.0000  0.0000  -4.6292  17.706  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   8  41 o 30.854  14.023 26.906  0.0000  0.0000  -7.5881  18.899  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   8  42 f 36.203  14.605 30.647  0.0000  0.0000  9.0199   16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   8  43 o 62.233  17.974 57.814  0.0000  0.0000  48.154   23.623  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   8  44 o 76.345  13.993 72.996  0.0000  0.0000  67.339   20.569  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   8  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   8  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   9  0  o 399.824 4.4229 389.776 25.500  25.500  1617.13  50.015  1583.44  50.015  0.17   0.08   -0.04 -0.05  4.213501       8.845707 
1 1 1 3   9  1  o 339.168 3.0999 330.881 176.600 176.600 1177.45  29.732  1124.71  29.732  -0.86  0.05   -0.26 0.03   7.774200       6.199856 
1 1 1 3   9  2  o 105.522 1.1555 64.588  250.100 250.100 100.650  3.4361  122.603  3.4361  -1.36  -3.75  1.47  -1.22  -10.40217      2.310982 
1 1 1 3   9  3  o 175.915 2.4238 167.808 95.100  95.100  336.836  12.026  283.433  12.026  -0.31  3.43   0.99  0.18   15.17867       4.847658 
1 1 1 3   9  4  o 182.142 5.3975 168.149 0.0000  0.0000  332.016  19.662  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   9  5  o 413.917 7.8676 403.468 14.800  14.800  1731.00  92.107  1707.19  92.107  0.11   0.03   -0.10 -0.06  2.876678       15.73526 
1 1 1 3   9  6  o 423.557 8.0361 412.472 84.200  84.200  1765.98  96.259  1835.18  96.259  0.05   0.51   0.31  -0.06  -8.168915      16.07228 
1 1 1 3   9  7  o 552.187 9.9310 538.139 321.700 321.700 3154.56  155.055 2978.46  155.055 0.43   -0.34  -0.03 0.13   15.94580       19.86195 
1 1 1 3   9  8  f 480.077 6.0638 468.349 119.000 119.000 2260.02  82.324  2359.38  82.324  -0.56  1.01   0.33  0.53   -10.34854      12.12766 
1 1 1 3   9  9  o 324.219 3.6963 316.065 106.800 106.800 1084.91  33.884  1019.53  33.884  -0.14  0.46   0.05  0.03   10.08295       7.392638 
1 1 1 3   9  10 o 76.455  2.1443 57.933  187.900 187.900 42.427   4.4861  77.074   4.4861  -3.73  -0.52  -0.48 -0.14  -22.65898      4.288508 
1 1 1 3   9  11 o 391.155 3.5416 382.216 315.100 315.100 1517.67  39.181  1544.69  39.181  0.42   -0.42  -0.00 0.77   -3.452850      7.083205 
1 1 1 3   9  12 o 370.466 3.7102 361.007 143.200 143.200 1435.73  38.847  1312.98  38.847  -1.24  0.92   -0.07 0.23   16.56650       7.420360 
1 1 1 3   9  13 o 389.216 3.5288 378.794 202.500 202.500 1522.16  38.847  1510.32  38.847  -0.11  -0.05  -0.11 -0.11  1.520447       7.057621 
1 1 1 3   9  14 o 188.776 1.9414 183.911 176.500 176.500 374.443  10.356  338.936  10.356  -3.33  0.21   -2.17 0.27   9.404465       3.882759 
1 1 1 3   9  15 o 324.308 3.0499 315.743 303.400 303.400 1131.78  27.919  976.292  27.919  1.85   -2.81  0.18  0.41   23.97180       6.099735 
1 1 1 3   9  16 o 274.510 2.6692 265.391 143.200 143.200 784.059  20.712  724.595  20.712  -1.78  1.33   -0.24 0.83   10.83096       5.338354 
1 1 1 3   9  17 o 180.163 1.9866 172.691 172.400 172.400 312.402  10.118  337.266  10.118  -2.00  0.27   -0.94 0.25   -6.900497      3.973127 
1 1 1 3   9  18 o 434.302 4.3178 422.941 45.400  45.400  2034.91  52.926  1750.52  52.926  3.94   3.99   0.01  -0.77  32.74075       8.635504 
1 1 1 3   9  19 o 88.239  1.8006 74.105  162.600 162.600 72.684   4.4861  83.279   4.4861  -0.93  0.29   -0.23 0.16   -6.003464      3.601188 
1 1 1 3   9  20 o 237.456 2.6504 233.199 168.600 168.600 563.335  17.801  565.530  17.801  -0.18  0.04   -2.18 0.92   -0.4622345     5.300889 
1 1 1 3   9  21 o 299.122 3.4418 291.754 251.900 251.900 919.929  29.112  873.112  29.112  -0.28  -0.86  0.21  -0.15  7.825775       6.883598 
1 1 1 3   9  22 o 110.899 2.2263 101.616 118.500 118.500 113.774  6.9677  132.768  6.9677  -1.28  2.35   0.66  1.02   -8.563751      4.452659 
1 1 1 3   9  23 o 271.970 3.0964 265.265 173.200 173.200 758.049  23.814  724.356  23.814  -0.83  0.10   -0.30 0.07   6.194275       6.192782 
1 1 1 3   9  24 o 262.696 3.8170 256.481 6.0000  6.0000  624.326  28.253  763.776  28.253  4.02   0.42   -0.50 -0.11  -26.54207      7.634034 
1 1 1 3   9  25 o 120.799 2.2670 115.666 131.900 131.900 168.227  7.6836  125.514  7.6836  -4.12  4.59   0.18  1.63   17.67947       4.533968 
1 1 1 3   9  26 o 108.960 2.7411 101.392 337.100 337.100 117.306  8.4472  120.599  8.4472  0.34   -0.14  -0.67 0.69   -1.511078      5.482253 
1 1 1 3   9  27 o 158.074 2.7177 153.294 316.100 316.100 230.889  12.122  270.643  12.122  1.78   -1.71  -0.02 0.61   -12.57452      5.435334 
1 1 1 3   9  28 o 143.757 2.6095 138.946 163.100 163.100 194.380  10.595  220.151  10.595  -0.46  0.14   -0.04 0.02   -8.963379      5.218905 
1 1 1 3   9  29 o 119.484 2.9698 116.496 139.400 139.400 119.740  9.9266  168.609  9.9266  -1.01  0.87   -0.01 0.07   -20.45016      5.939527 
1 1 1 3   9  30 f 168.121 2.7729 164.141 345.000 345.000 298.514  13.172  268.448  13.172  1.99   -0.53  -0.74 0.43   8.941849       5.545891 
1 1 1 3   9  31 o 154.043 3.3689 149.940 161.900 161.900 221.726  14.651  255.038  14.651  -1.83  0.60   -0.51 0.37   -10.81238      6.737846 
1 1 1 3   9  32 o 127.935 3.0446 123.242 185.200 185.200 148.374  10.977  180.731  10.977  -0.85  -0.08  -0.08 -0.01  -12.64590      6.089121 
1 1 1 3   9  33 o 42.535  9.3955 35.682  0.0000  0.0000  19.090   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   9  34 o 92.073  4.0100 83.844  357.500 357.500 73.113   10.356  98.407   10.356  1.33   -0.06  -0.25 0.02   -13.73566      8.020031 
1 1 1 3   9  35 o 95.447  6.8751 91.545  0.0000  0.0000  92.060   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   9  36 o 141.692 3.7734 138.116 358.000 358.000 185.408  15.081  219.865  15.081  1.31   -0.05  -0.29 0.02   -12.15906      7.546820 
1 1 1 3   9  37 o 137.703 6.1344 134.215 0.0000  0.0000  191.755  16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   9  38 o 29.513  12.801 17.745  0.0000  0.0000  -0.5727  13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   9  39 o 57.826  15.430 52.389  0.0000  0.0000  38.084   18.183  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   9  40 f 82.285  8.9028 76.932  0.0000  0.0000  70.250   14.651  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   9  41 o 61.447  15.798 55.311  0.0000  0.0000  44.097   19.519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   9  42 o 92.389  10.796 89.823  0.0000  0.0000  91.487   19.949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   9  43 o 30.761  13.829 17.554  0.0000  0.0000  -3.5793  17.801  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   9  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   9  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   10 0  o 268.216 2.8498 258.083 70.900  70.900  725.024  21.619  714.429  21.619  0.10   0.29   0.42  -0.33  1.975037       5.699607 
1 1 1 3   10 1  o 176.922 2.1268 167.574 304.600 304.600 314.836  10.642  311.352  10.642  0.05   -0.07  0.05  0.14   0.9845734      4.253540 
1 1 1 3   10 2  o 339.492 3.6601 330.838 334.300 334.300 1264.16  35.029  1047.69  35.029  4.69   -2.26  -0.45 0.56   31.88242       7.320253 
1 1 1 3   10 3  o 371.334 3.9223 361.915 261.800 261.800 1413.92  41.186  1346.58  41.186  -0.05  -0.36  0.05  -0.01  9.067108       7.844511 
1 1 1 3   10 4  o 194.166 4.5642 175.191 301.700 301.700 390.288  25.055  364.803  25.055  0.38   -0.61  0.18  0.37   6.562576       9.128387 
1 1 1 3   10 5  o 242.234 5.0647 232.167 40.000  40.000  576.411  34.695  598.937  34.695  0.21   0.18   -0.02 -0.14  -4.649582      10.12936 
1 1 1 3   10 6  o 129.359 3.9337 116.197 49.100  49.100  179.681  14.365  155.724  14.365  0.41   0.48   0.02  -0.13  9.260094       7.867342 
1 1 1 3   10 7  o 301.026 4.0302 293.296 275.600 275.600 913.487  34.314  900.697  34.314  0.01   -0.08  0.04  0.01   2.124390       8.060379 
1 1 1 3   10 8  o 234.157 4.4320 226.077 76.000  76.000  557.704  29.350  540.380  29.350  0.14   0.55   0.68  -0.36  3.699188       8.864019 
1 1 1 3   10 9  o 97.492  2.3367 76.966  83.800  83.800  96.737   6.4428  93.444   6.4428  0.01   0.06   0.03  -0.01  1.688843       4.673441 
1 1 1 3   10 10 o 311.599 4.1267 301.706 338.000 338.000 955.293  36.366  989.225  36.366  0.55   -0.22  -0.26 0.26   -5.444824      8.253372 
1 1 1 3   10 11 o 506.060 5.8738 492.933 143.500 143.500 2650.88  84.042  2486.85  84.042  -0.98  0.73   -0.08 0.26   16.20636       11.74754 
1 1 1 3   10 12 o 311.263 2.7811 305.346 217.800 217.800 982.782  24.482  956.295  24.482  -1.18  -0.91  -0.65 -2.54  4.254730       5.562160 
1 1 1 3   10 13 o 232.878 2.1737 222.372 117.000 117.000 545.391  14.317  539.712  14.317  -0.06  0.13   0.15  0.20   1.219330       4.347303 
1 1 1 3   10 14 o 305.543 2.8800 297.135 261.800 261.800 983.307  24.864  886.570  24.864  -0.63  -4.36  1.17  -0.34  15.83026       5.760037 
1 1 1 3   10 15 o 330.544 3.0568 321.422 4.7000  4.7000  1160.79  28.539  1028.60  28.539  5.80   0.48   -1.41 -0.23  19.99670       6.113513 
1 1 1 3   10 16 o 190.243 1.9721 185.314 189.900 189.900 338.889  10.595  386.040  10.595  -5.49  -0.96  -2.17 -0.78  -12.39244      3.944195 
1 1 1 3   10 17 o 261.310 2.6164 253.218 166.300 166.300 658.545  19.328  708.798  19.328  -2.96  0.72   -1.28 0.66   -9.615662      5.232893 
1 1 1 3   10 18 o 106.041 1.5464 94.271  228.600 228.600 104.611  4.6292  120.646  4.6292  -2.14  -2.43  0.23  -1.80  -7.560913      3.092788 
1 1 1 3   10 19 o 304.842 2.9357 297.101 212.700 212.700 971.949  25.294  890.006  25.294  -1.70  -1.09  -0.15 -0.33  13.44009       5.871375 
1 1 1 3   10 20 o 346.490 3.5965 337.709 164.700 164.700 1257.39  35.220  1150.15  35.220  -1.44  0.39   -0.16 0.10   15.47464       7.193060 
1 1 1 3   10 21 o 306.557 3.1874 298.234 180.700 180.700 1036.47  27.537  851.398  27.537  -7.98  -0.10  -1.24 -0.03  30.18588       6.374799 
1 1 1 3   10 22 o 223.984 2.6443 218.558 32.000  32.000  495.185  16.751  509.789  16.751  0.53   0.33   -0.24 -0.48  -3.259964      5.288688 
1 1 1 3   10 23 o 181.828 2.3575 177.369 334.900 334.900 323.808  12.122  338.316  12.122  0.65   -0.30  -0.27 0.33   -3.989517      4.714922 
1 1 1 3   10 24 o 194.284 2.5186 189.405 170.300 170.300 380.409  13.840  375.684  13.840  -0.09  0.02   -0.08 0.03   1.215912       5.037204 
1 1 1 3   10 25 o 252.117 3.9154 245.731 48.600  48.600  646.518  27.919  630.006  27.919  0.03   0.03   0.00  -0.00  3.274780       7.830764 
1 1 1 3   10 26 o 84.975  2.7017 78.506  277.000 277.000 69.868   6.4905  74.879   6.4905  0.04   -0.36  0.23  0.06   -2.948540      5.403402 
1 1 1 3   10 27 o 104.320 3.0254 93.939  148.400 148.400 106.138  8.9244  112.152  8.9244  -0.31  0.19   -0.13 0.25   -2.882103      6.050897 
1 1 1 3   10 28 o 105.224 2.8935 95.800  20.400  20.400  120.169  8.5903  102.177  8.5903  0.89   0.33   -0.16 -0.13  8.549355       5.787020 
1 1 1 3   10 29 o 53.981  4.7287 48.000  166.400 166.400 25.103   7.1586  33.884   7.1586  -0.95  0.23   -0.40 0.20   -8.133598      9.457407 
1 1 1 3   10 30 o 60.655  5.5479 51.710  326.100 326.100 44.097   9.4016  30.782   9.4016  0.72   -0.49  -0.09 0.23   10.97597       11.09584 
1 1 1 3   10 31 f 197.948 3.0577 192.860 195.000 195.000 364.898  17.085  422.120  17.085  -1.43  -0.38  -0.18 -0.10  -14.45360      6.115370 
1 1 1 3   10 32 o 169.164 3.3697 164.846 73.600  73.600  239.575  15.940  339.414  15.940  0.78   2.65   0.16  -0.10  -29.50955      6.739452 
1 1 1 3   10 33 o 175.124 3.4932 170.569 341.500 341.500 254.465  17.085  366.998  17.085  3.63   -1.22  -0.26 0.19   -32.12959      6.986332 
1 1 1 3   10 34 o 155.198 3.8054 151.472 356.200 356.200 239.241  16.703  245.731  16.703  0.28   -0.02  -0.44 0.06   -2.091034      7.610845 
1 1 1 3   10 35 o 80.667  7.2769 76.588  0.0000  0.0000  66.002   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   10 36 o 164.978 3.9283 160.932 116.100 116.100 281.715  18.326  267.923  18.326  -0.17  0.35   0.14  0.18   4.180038       7.856578 
1 1 1 3   10 37 o 112.880 6.2361 110.021 0.0000  0.0000  129.237  14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   10 38 o 38.839  14.726 35.053  0.0000  0.0000  13.172   15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   10 39 o 49.849  14.846 42.480  0.0000  0.0000  28.157   15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   10 40 o 83.760  8.2332 80.206  0.0000  0.0000  72.636   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   10 41 o 67.316  15.363 64.620  0.0000  0.0000  53.451   20.235  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   10 42 o 46.015  16.567 41.101  0.0000  0.0000  24.053   19.519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   10 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   10 44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   11 0  o 179.974 2.6251 173.652 146.000 146.000 323.951  13.363  324.190  13.363  -0.02  0.01   -0.71 1.75   -0.6628418E-01 5.250131 
1 1 1 3   11 1  o 380.126 3.9162 370.013 77.000  77.000  1405.71  42.093  1488.04  42.093  0.28   1.22   0.35  -0.17  -10.82852      7.832416 
1 1 1 3   11 2  o 353.204 3.6174 344.545 30.000  30.000  1361.71  36.032  1140.65  36.032  4.25   2.45   -0.33 -0.57  31.29324       7.234742 
1 1 1 3   11 3  o 114.001 1.6682 92.019  275.600 275.600 105.088  5.2974  157.537  5.2974  0.55   -5.67  0.99  0.19   -23.00355      3.336397 
1 1 1 3   11 4  f 278.503 6.6754 270.353 118.500 118.500 1080.09  50.110  525.633  50.110  -3.98  7.33   0.22  0.34   99.54266       13.35075 
1 1 1 3   11 5  o 201.489 4.5642 189.665 255.700 255.700 401.407  26.010  411.954  26.010  -0.08  -0.31  0.47  -0.25  -2.617264      9.128413 
1 1 1 3   11 6  o 350.125 9.1870 341.258 0.0000  0.0000  1230.23  64.332  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   11 7  o 212.250 3.1360 202.966 40.800  40.800  497.285  18.756  406.752  18.756  0.23   0.20   -0.00 -0.00  21.32686       6.272089 
1 1 1 3   11 8  o 280.767 4.1251 273.903 233.100 233.100 867.624  32.643  715.002  32.643  -2.22  -2.96  0.16  -0.55  27.17938       8.250101 
1 1 1 3   11 9  o 145.235 2.5225 132.116 196.200 196.200 219.340  10.356  202.923  10.356  -0.62  -0.18  -0.22 -0.14  5.651917       5.044959 
1 1 1 3   11 10 o 160.187 2.6329 152.880 305.800 305.800 283.386  11.883  231.462  11.883  1.63   -2.27  0.14  0.41   16.20724       5.265781 
1 1 1 3   11 11 f 324.201 4.3737 315.913 209.400 209.400 1089.35  40.088  1017.62  40.088  -0.51  -0.29  -0.04 -0.06  11.06247       8.747359 
1 1 1 3   11 12 o 102.605 2.7613 91.066  348.600 348.600 129.332  7.8745  83.851   7.8745  4.67   -0.94  -0.65 0.27   22.16309       5.522683 
1 1 1 3   11 13 o 389.548 4.0539 379.332 327.700 327.700 1599.66  44.622  1442.98  44.622  2.59   -1.64  -0.24 0.50   20.11026       8.107882 
1 1 1 3   11 14 o 260.003 2.4023 253.543 35.300  35.300  701.401  17.658  652.102  17.658  1.25   0.88   -0.12 -0.33  9.480453       4.804659 
1 1 1 3   11 15 o 212.600 2.2350 205.975 166.900 166.900 398.114  13.363  509.979  13.363  -8.01  1.86   -1.10 0.54   -26.30882      4.470053 
1 1 1 3   11 16 o 131.479 1.6065 124.531 102.100 102.100 201.491  5.9178  146.561  5.9178  -1.88  8.74   1.68  0.76   20.88937       3.212936 
1 1 1 3   11 17 o 229.148 2.1965 223.450 137.800 137.800 553.027  14.222  498.669  14.222  -1.20  1.09   -0.02 0.23   11.86084       4.392978 
1 1 1 3   11 18 o 61.573  1.6405 52.344  298.700 298.700 30.830   2.8157  45.767   2.8157  1.96   -3.58  0.62  0.97   -12.12993      3.281042 
1 1 1 3   11 19 o 229.076 2.4523 222.848 183.700 183.700 571.734  15.844  481.059  15.844  -7.58  -0.49  -1.98 -0.26  19.79164       4.904531 
1 1 1 3   11 20 o 138.550 1.9771 125.146 265.100 265.100 206.932  7.7313  177.868  7.7313  -0.19  -2.23  0.51  -0.09  10.48865       3.954264 
1 1 1 3   11 21 o 271.572 2.6965 265.135 33.300  33.300  735.190  20.712  742.253  20.712  0.25   0.16   -0.31 -0.71  -1.300385      5.393005 
1 1 1 3   11 22 o 166.522 2.0514 161.312 279.000 279.000 299.421  9.6403  256.565  9.6403  0.64   -4.03  1.20  0.39   12.86801       4.102745 
1 1 1 3   11 23 o 143.877 1.8682 138.505 28.100  28.100  222.108  7.5881  192.805  7.5881  1.83   0.98   -0.27 -0.41  10.18323       3.736328 
1 1 1 3   11 24 o 177.285 2.4179 172.074 123.100 123.100 308.059  12.122  321.613  12.122  -0.04  0.06   0.00  0.00   -3.822556      4.835715 
1 1 1 3   11 25 o 179.975 2.3844 176.165 222.600 222.600 305.577  12.122  343.900  12.122  -3.01  -2.76  -0.18 -2.06  -10.64662      4.768857 
1 1 1 3   11 26 o 23.344  5.3944 8.8960  243.000 243.000 2.9112   4.2474  7.2541   4.2474  -0.09  -0.19  0.02  -0.03  -6.341125      10.78880 
1 1 1 3   11 27 o 72.383  2.6807 65.684  22.600  22.600  60.800   5.4405  44.813   5.4405  1.49   0.62   -0.23 -0.24  11.04372       5.361488 
1 1 1 3   11 28 o 45.564  4.9221 31.408  143.400 143.400 13.888   5.8701  30.114   5.8701  -0.85  0.63   -0.03 0.10   -18.39065      9.844124 
1 1 1 3   11 29 o 74.437  2.9027 70.659  68.900  68.900  47.629   6.0610  64.093   6.0610  0.56   1.46   0.25  -0.23  -11.05963      5.805489 
1 1 1 3   11 30 o 92.378  3.9426 86.019  95.000  95.000  73.352   10.213  99.218   10.213  -0.05  0.52   0.04  0.01   -14.00037      7.885210 
1 1 1 3   11 31 o 130.429 3.4288 127.296 204.100 204.100 174.670  12.647  167.082  12.647  -0.34  -0.15  -0.24 -0.26  2.908905       6.857642 
1 1 1 3   11 32 o 72.296  6.1391 65.164  0.0000  0.0000  52.687   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   11 33 o 140.951 3.5613 137.413 344.200 344.200 171.234  14.079  230.794  14.079  1.55   -0.44  -0.11 0.07   -21.12781      7.122609 
1 1 1 3   11 34 f 26.866  11.117 15.495  0.0000  0.0000  2.4339   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   11 35 o 103.129 6.0853 100.241 0.0000  0.0000  107.665  12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   11 36 o 29.171  11.799 25.801  0.0000  0.0000  4.5338   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   11 37 o 76.201  8.4236 70.998  0.0000  0.0000  59.846   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   11 38 o 26.539  12.079 8.4399  0.0000  0.0000  -6.7291  14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   11 39 o 57.498  11.777 54.122  0.0000  0.0000  36.652   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   11 40 o 35.675  14.765 27.823  0.0000  0.0000  7.6836   17.181  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   11 41 o 27.067  12.702 20.065  0.0000  0.0000  -13.6968 17.562  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   11 42 o 55.247  12.245 48.907  0.0000  0.0000  35.077   13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   11 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   12 0  o 187.661 2.6800 182.109 68.900  68.900  361.414  14.222  343.518  14.222  0.63   1.63   1.46  -1.32  4.768311       5.360057 
1 1 1 3   12 1  o 68.049  1.6101 62.449  278.800 278.800 34.123   3.0066  60.371   3.0066  1.71   -11.00 3.19  1.02   -19.28642      3.220120 
1 1 1 3   12 2  o 45.136  1.5328 12.081  76.100  76.100  20.617   1.9567  20.140   1.9567  0.04   0.14   0.68  -0.36  0.5286713      3.065515 
1 1 1 3   12 3  o 346.659 3.7047 335.495 127.600 127.600 1280.53  36.270  1128.63  36.270  -4.71  6.13   0.68  2.56   21.90991       7.409412 
1 1 1 3   12 4  o 80.086  2.3828 71.659  238.900 238.900 67.291   5.3928  61.135   5.3928  -0.55  -0.92  0.48  -0.91  3.843605       4.765607 
1 1 1 3   12 5  o 404.648 7.9114 394.463 193.300 193.300 1806.12  90.246  1497.77  90.246  -2.37  -0.56  -0.26 -0.13  38.10046       15.82272 
1 1 1 3   12 6  o 286.667 3.9615 274.583 277.600 277.600 833.310  32.118  813.123  32.118  0.08   -0.62  0.72  0.20   3.521027       7.922921 
1 1 1 3   12 7  o 363.152 4.8168 353.279 287.200 287.200 1501.26  49.156  1154.40  49.156  2.61   -8.43  0.87  0.59   47.75665       9.633625 
1 1 1 3   12 8  o 92.317  4.6118 79.067  356.400 356.400 109.002  11.740  64.714   11.740  3.57   -0.23  -0.64 0.08   23.98682       9.223628 
1 1 1 3   12 9  o 386.770 5.2257 376.154 329.300 329.300 1622.38  57.030  1384.09  57.030  4.26   -2.52  -0.43 0.79   30.80463       10.45131 
1 1 1 3   12 10 o 247.673 3.4636 241.202 49.300  49.300  668.280  24.196  562.810  24.196  1.59   1.84   0.04  -0.25  21.29227       6.927184 
1 1 1 3   12 11 o 91.744  2.4839 83.957  55.600  55.600  96.880   6.3950  72.493   6.3950  1.42   2.07   0.18  -0.45  13.29077       4.967869 
1 1 1 3   12 12 o 199.271 3.1676 194.232 168.400 168.400 408.041  17.849  387.472  17.849  -1.13  0.23   -0.81 0.35   5.161087       6.335190 
1 1 1 3   12 13 o 244.124 5.3643 238.150 281.800 281.800 586.672  37.034  610.725  37.034  0.11   -0.55  0.43  0.19   -4.926361      10.72852 
1 1 1 3   12 14 o 259.079 4.7131 252.412 165.400 165.400 707.748  34.505  640.457  34.505  -1.50  0.39   -0.37 0.21   12.98654       9.426214 
1 1 1 3   12 15 o 84.522  1.4573 76.316  65.500  65.500  71.586   3.4839  71.348   3.4839  0.01   0.02   0.14  -0.16  0.1411591      2.914593 
1 1 1 3   12 16 o 61.302  1.4869 50.055  270.000 270.000 36.366   2.5771  38.847   2.5771  0.00   -0.28  0.18  0.00   -2.024136      2.973865 
1 1 1 3   12 17 o 139.300 1.6437 134.411 274.400 274.400 231.366  6.3950  160.210  6.3950  0.57   -7.48  0.87  0.13   25.54079       3.287453 
1 1 1 3   12 18 o 225.077 2.2490 219.423 323.100 323.100 507.402  14.317  506.925  14.317  0.01   -0.00  -0.02 0.07   0.1060181      4.497924 
1 1 1 3   12 19 o 131.109 1.6860 126.799 241.700 241.700 174.718  6.2519  169.325  6.2519  -0.35  -0.65  0.79  -1.20  2.056610       3.372095 
1 1 1 3   12 20 o 176.895 1.9374 172.033 111.800 111.800 301.234  9.6880  325.431  9.6880  -0.54  1.35   0.40  0.38   -6.839127      3.874778 
1 1 1 3   12 21 o 126.973 1.7870 122.513 318.400 318.400 146.131  6.3950  177.343  6.3950  0.94   -0.84  -0.01 0.12   -12.29062      3.573903 
1 1 1 3   12 22 o 155.106 1.9194 150.871 341.900 341.900 260.812  8.3994  221.631  8.3994  2.54   -0.83  -0.43 0.32   12.63057       3.838728 
1 1 1 3   12 23 o 212.700 2.3762 206.618 68.500  68.500  485.020  14.269  422.406  14.269  1.56   3.98   0.86  -0.80  14.71886       4.752329 
1 1 1 3   12 24 o 58.325  4.5822 46.199  0.0000  0.0000  34.123   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   12 25 o 145.604 2.1678 141.986 232.000 232.000 205.882  8.9244  218.815  8.9244  -0.26  -0.33  0.03  -0.11  -4.441223      4.335519 
1 1 1 3   12 26 o 56.616  2.9109 43.794  129.400 129.400 39.372   4.5815  25.628   4.5815  -0.80  0.97   0.03  0.18   12.13831       5.821734 
1 1 1 3   12 27 o 107.563 2.2008 102.331 71.100  71.100  98.407   6.6336  134.773  6.6336  1.29   3.77   0.58  -0.45  -16.90446      4.401520 
1 1 1 3   12 28 o 127.105 2.2714 122.834 7.2000  7.2000  155.294  8.1608  168.514  8.1608  0.69   0.09   -0.26 -0.07  -5.200256      4.542844 
1 1 1 3   12 29 o 138.611 2.3552 134.199 72.900  72.900  177.247  9.2107  208.411  9.2107  0.42   1.37   0.21  -0.15  -11.24149      4.710365 
1 1 1 3   12 30 o 212.246 2.8304 206.864 30.900  30.900  444.263  16.990  459.726  16.990  0.20   0.12   -0.03 -0.06  -3.642609      5.660832 
1 1 1 3   12 31 o 30.100  9.8831 16.948  0.0000  0.0000  8.9244   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   12 32 o 138.328 2.9353 134.818 15.100  15.100  167.273  11.406  218.910  11.406  0.51   0.14   -0.01 -0.01  -18.66484      5.870526 
1 1 1 3   12 33 o 59.459  6.4211 55.703  0.0000  0.0000  35.793   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   12 34 o 121.594 2.7908 118.515 357.800 357.800 154.578  9.5925  142.886  9.5925  0.07   -0.00  -0.00 0.00   4.807976       5.581635 
1 1 1 3   12 35 o 156.121 3.3764 152.176 155.500 155.500 231.891  14.890  260.573  14.890  -0.28  0.13   -0.02 0.02   -9.185867      6.752727 
1 1 1 3   12 36 o 104.916 5.0719 100.739 0.0000  0.0000  111.340  10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   12 37 o 37.520  12.326 27.314  0.0000  0.0000  14.842   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   12 38 o 71.315  8.5323 67.446  0.0000  0.0000  53.069   12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   12 39 o 31.253  12.523 25.588  0.0000  0.0000  6.8245   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   12 40 o 84.134  8.3384 79.956  0.0000  0.0000  74.115   14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   12 41 o 44.456  15.292 40.029  0.0000  0.0000  23.242   16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   12 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   13 0  o 158.856 2.0606 150.009 222.100 222.100 250.933  9.2585  254.083  9.2585  -0.12  -0.11  -0.03 -0.30  -0.9914093     4.121221 
1 1 1 3   13 1  o 243.227 2.8793 237.742 187.900 187.900 603.948  19.805  580.754  19.805  -1.49  -0.21  -1.51 -0.43  4.767929       5.758652 
1 1 1 3   13 2  o 159.003 1.7106 151.767 156.800 156.800 238.764  7.6836  267.493  7.6836  -1.51  0.65   -0.24 0.25   -9.034424      3.421135 
1 1 1 3   13 3  o 263.144 2.4699 256.463 89.500  89.500  668.376  18.374  718.200  18.374  0.01   1.20   0.22  -0.00  -9.467041      4.939702 
1 1 1 3   13 4  o 271.122 3.6986 263.354 288.500 288.500 764.110  28.348  709.514  28.348  0.43   -1.29  0.31  0.23   10.06857       7.397226 
1 1 1 3   13 5  o 72.641  2.4067 56.141  155.900 155.900 46.388   4.9156  59.655   4.9156  -4.42  1.97   -2.49 2.78   -9.132042      4.813391 
1 1 1 3   13 6  o 95.284  2.3738 87.511  277.000 277.000 93.730   6.3950  88.051   6.3950  0.09   -0.73  0.77  0.19   2.980110       4.747505 
1 1 1 3   13 7  o 226.663 4.3005 220.714 350.300 350.300 593.831  27.346  442.164  27.346  6.67   -1.14  -1.00 0.35   33.45650       8.600974 
1 1 1 3   13 8  o 122.750 2.3243 111.039 155.900 155.900 171.234  8.0176  131.671  8.0176  -1.55  0.69   -0.10 0.11   16.11533       4.648556 
1 1 1 3   13 9  o 315.935 4.3133 307.465 127.200 127.200 1113.64  38.370  894.683  38.370  -3.79  4.99   0.23  0.82   34.65240       8.626628 
1 1 1 3   13 10 o 463.858 10.006 452.117 0.0000  0.0000  2170.30  92.823  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   13 11 o 73.275  2.9136 70.993  326.200 326.200 48.249   6.0132  59.607   6.0132  2.79   -1.87  -1.15 2.78   -7.750427      5.827164 
1 1 1 3   13 12 o 118.843 2.5852 110.039 116.200 116.200 146.561  8.6858  136.395  8.6858  -0.21  0.43   0.11  0.14   4.276764       5.170494 
1 1 1 3   13 13 o 242.720 3.5308 236.546 262.200 262.200 632.201  24.196  550.688  24.196  -0.14  -1.02  0.07  -0.02  16.79153       7.061632 
1 1 1 3   13 14 o 127.794 2.8241 121.971 313.800 313.800 181.304  10.165  146.799  10.165  1.76   -1.84  0.02  0.55   13.50008       5.648211 
1 1 1 3   13 15 o 209.381 3.2040 204.614 135.500 135.500 412.097  18.946  467.600  18.946  -2.82  2.77   -0.03 1.58   -13.25406      6.408076 
1 1 1 3   13 16 o 139.964 1.8327 134.945 148.000 148.000 192.233  7.2541  199.916  7.2541  -0.45  0.28   -0.19 0.39   -2.744827      3.665315 
1 1 1 3   13 17 o 122.768 1.5949 115.732 105.700 105.700 145.988  5.5360  155.724  5.5360  -0.14  0.51   0.17  0.10   -3.965088      3.189821 
1 1 1 3   13 18 o 96.418  1.6859 81.768  52.300  52.300  102.273  4.5815  84.233   4.5815  0.49   0.63   0.02  -0.08  9.354988       3.371876 
1 1 1 3   13 19 o 155.336 1.8256 149.585 168.600 168.600 249.740  8.0176  233.419  8.0176  -1.45  0.29   -0.86 0.36   5.253677       3.651298 
1 1 1 3   13 20 o 74.618  1.7530 64.944  197.800 197.800 48.488   3.6748  63.473   3.6748  -0.34  -0.11  -0.01 -0.01  -10.04136      3.506065 
1 1 1 3   13 21 o 136.108 1.7484 131.784 320.900 320.900 180.397  6.7291  190.514  6.7291  0.44   -0.36  -0.05 0.26   -3.716721      3.496875 
1 1 1 3   13 22 o 14.732  4.3290 1.3023  222.100 222.100 1.8135   3.1021  -1.7181  3.1021  -0.06  -0.06  -0.00 -0.01  4.116976       8.658004 
1 1 1 3   13 23 o 72.219  2.2430 62.007  39.000  39.000  52.783   4.5815  51.685   4.5815  0.12   0.10   -0.12 -0.54  0.7599487      4.486032 
1 1 1 3   13 24 o 369.146 3.4285 359.719 349.200 349.200 1344.15  35.793  1391.11  35.793  0.72   -0.14  -0.25 0.10   -6.360687      6.857006 
1 1 1 3   13 25 o 30.925  4.6692 24.003  24.000  24.000  14.604   4.1043  5.5360   4.1043  1.14   0.51   -0.15 -0.17  14.40210       9.338380 
1 1 1 3   13 26 o 124.947 2.0661 121.828 184.900 184.900 156.630  7.3018  156.058  7.3018  -0.03  -0.00  -0.28 -0.05  0.2291794      4.132275 
1 1 1 3   13 27 o 136.059 2.2476 130.693 105.900 105.900 174.622  8.6381  196.623  8.6381  -0.19  0.66   0.09  0.06   -8.084991      4.495185 
1 1 1 3   13 28 o 103.215 2.3304 96.836  107.700 107.700 96.164   6.7768  117.926  6.7768  -0.28  0.88   0.10  0.07   -10.54211      4.660857 
1 1 1 3   13 29 o 73.607  3.2940 67.871  229.600 229.600 67.291   6.7291  42.952   6.7291  -1.09  -1.28  0.04  -0.22  16.53323       6.588035 
1 1 1 3   13 30 o 72.894  3.5045 68.126  177.900 177.900 49.108   7.2063  58.032   7.2063  -0.38  0.01   -0.09 0.01   -6.121521      7.009044 
1 1 1 3   13 31 o 171.032 2.6437 166.655 346.200 346.200 265.537  12.742  323.283  12.742  1.49   -0.37  -0.13 0.07   -16.88168      5.287418 
1 1 1 3   13 32 o 87.116  3.1974 81.984  255.900 255.900 73.638   7.8745  79.270   7.8745  -0.07  -0.26  0.13  -0.07  -3.232147      6.394871 
1 1 1 3   13 33 o 109.046 3.1213 104.855 266.500 266.500 102.511  9.5448  138.448  9.5448  -0.04  -0.65  0.03  -0.00  -16.47758      6.242601 
1 1 1 3   13 34 o 63.795  5.9847 60.420  0.0000  0.0000  41.329   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   13 35 o 29.662  10.709 22.877  0.0000  0.0000  8.0654   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   13 36 o 120.788 4.7610 117.730 0.0000  0.0000  147.658  11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   13 37 o 31.619  11.301 20.444  0.0000  0.0000  9.6880   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   13 38 o 113.349 5.8314 110.434 0.0000  0.0000  131.480  13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   13 39 o 119.273 5.7018 116.252 0.0000  0.0000  145.558  13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   13 40 f 49.302  14.491 43.770  0.0000  0.0000  29.255   15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   13 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   14 0  o 141.814 1.7427 135.132 165.200 165.200 183.022  6.9677  220.294  6.9677  -4.44  1.18   -1.12 0.64   -13.14130      3.485409 
1 1 1 3   14 1  o 171.024 2.1466 165.390 3.1000  3.1000  317.986  10.356  268.543  10.356  5.31   0.29   -1.63 -0.18  14.45476       4.293283 
1 1 1 3   14 2  f 121.080 1.5576 114.540 144.300 144.300 127.423  5.2974  167.273  5.2974  -8.04  5.77   -1.15 3.40   -16.45584      3.115175 
1 1 1 3   14 3  o 196.632 2.5977 192.166 56.300  56.300  436.389  14.365  340.845  14.365  3.69   5.53   0.41  -0.99  24.29504       5.195451 
1 1 1 3   14 4  o 222.090 3.2790 215.828 267.500 267.500 524.726  20.569  464.785  20.569  -0.14  -3.29  1.08  -0.10  13.49487       6.558016 
1 1 1 3   14 5  o 161.823 2.6459 151.745 146.400 146.400 286.154  12.074  239.384  12.074  -2.87  1.91   -0.32 0.76   14.45084       5.291782 
1 1 1 3   14 6  o 280.941 5.6307 273.653 181.000 181.000 886.904  44.527  707.462  44.527  -3.03  -0.05  -0.35 -0.01  31.93591       11.26145 
1 1 1 3   14 7  o 89.420  2.5590 83.179  351.900 351.900 62.900   6.3473  99.314   6.3473  5.06   -0.72  -0.85 0.25   -20.36086      5.118007 
1 1 1 3   14 8  o 269.663 3.8694 262.129 294.200 294.200 699.492  29.493  760.292  29.493  1.07   -2.39  0.81  0.91   -11.27344      7.738822 
1 1 1 3   14 9  o 143.693 2.6826 139.153 187.800 187.800 222.060  10.881  192.089  10.881  -0.40  -0.06  -0.02 -0.01  10.42871       5.365109 
1 1 1 3   14 10 o 89.002  2.9235 80.756  262.400 262.400 74.640   7.3495  84.233   7.3495  -0.13  -0.95  0.49  -0.13  -5.388939      5.847088 
1 1 1 3   14 11 o 259.186 3.6172 252.669 327.300 327.300 711.232  26.487  637.355  26.487  1.21   -0.78  -0.09 0.20   14.25171       7.234303 
1 1 1 3   14 12 o 191.704 3.1691 186.323 124.200 124.200 360.746  17.181  376.113  17.181  -0.31  0.46   0.13  0.33   -4.008041      6.338195 
1 1 1 3   14 13 o 98.339  2.6086 90.061  329.800 329.800 110.338  7.2063  84.281   7.2063  2.46   -1.43  -0.34 0.61   13.24874       5.217137 
1 1 1 3   14 14 o 35.033  5.9622 23.222  125.700 125.700 10.690   5.8701  15.129   5.8701  -0.19  0.27   0.04  0.13   -5.982819      11.92441 
1 1 1 3   14 15 o 154.947 2.9402 150.984 143.500 143.500 239.527  12.885  241.770  12.885  -0.07  0.05   -0.06 0.21   -0.7238159     5.880395 
1 1 1 3   14 16 o 113.006 3.0315 107.627 105.000 105.000 130.621  9.6880  125.467  9.6880  -0.04  0.16   0.08  0.05   2.280518       6.062957 
1 1 1 3   14 17 o 81.376  3.4815 72.330  206.100 206.100 78.506   7.9222  55.408   7.9222  -1.46  -0.71  -0.16 -0.21  14.19244       6.962975 
1 1 1 3   14 18 f 90.792  2.0480 86.975  332.000 332.000 76.883   5.2496  88.385   5.2496  1.18   -0.63  -0.31 0.47   -6.333977      4.096002 
1 1 1 3   14 19 o 206.246 2.1513 200.375 0.4000  0.4000  384.847  12.504  469.128  12.504  5.58   0.04   -0.97 -0.01  -20.43210      4.302665 
1 1 1 3   14 20 o 70.989  2.1358 65.642  45.900  45.900  39.277   4.1997  63.044   4.1997  1.13   1.17   0.00  -0.12  -16.73956      4.271589 
1 1 1 3   14 21 o 263.112 2.7299 256.330 273.700 273.700 648.761  20.283  740.344  20.283  0.20   -3.15  0.51  0.07   -17.40370      5.459891 
1 1 1 3   14 22 o 197.036 2.3036 192.104 337.000 337.000 391.290  12.838  386.517  12.838  0.21   -0.09  -0.33 0.34   1.211060       4.607177 
1 1 1 3   14 23 o 175.289 2.1682 170.432 51.900  51.900  324.524  10.738  291.355  10.738  1.69   2.16   0.30  -1.23  9.461029       4.336360 
1 1 1 3   14 24 o 146.371 2.1156 142.384 177.200 177.200 196.289  8.7335  233.705  8.7335  -1.68  0.08   -0.25 0.03   -12.78116      4.231184 
1 1 1 3   14 25 o 147.408 2.1766 141.722 317.200 317.200 227.883  9.0676  207.695  9.0676  0.37   -0.34  -0.01 0.08   6.847397       4.353166 
1 1 1 3   14 26 o 55.464  3.6126 39.537  191.200 191.200 39.086   5.5360  23.719   5.5360  -0.70  -0.14  -0.06 -0.02  13.85316       7.225251 
1 1 1 3   14 27 o 83.696  2.6168 79.707  66.500  66.500  57.412   6.1087  84.424   6.1087  1.64   3.76   0.76  -0.81  -16.13689      5.233500 
1 1 1 3   14 28 o 95.801  2.5563 92.591  360.000 360.000 87.478   6.9200  96.832   6.9200  0.52   -0.00  -0.19 0.00   -4.881966      5.112640 
1 1 1 3   14 29 o 98.000  3.9607 93.614  241.300 241.300 98.980   10.977  94.875   10.977  -0.07  -0.13  0.07  -0.11  2.094002       7.921306 
1 1 1 3   14 30 o 86.027  3.0726 82.371  263.300 263.300 66.861   7.4450  82.515   7.4450  -0.05  -0.45  0.05  -0.01  -9.098053      6.145208 
1 1 1 3   14 31 o 34.998  7.5119 24.231  0.0000  0.0000  12.981   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   14 32 o 82.090  3.3734 78.457  219.300 219.300 65.096   7.8267  71.061   7.8267  -0.16  -0.13  -0.01 -0.06  -3.633499      6.746729 
1 1 1 3   14 33 o 77.797  5.0916 74.915  0.0000  0.0000  61.278   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   14 34 o 65.818  6.3446 63.220  0.0000  0.0000  44.193   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   14 35 o 116.419 5.1037 113.473 0.0000  0.0000  137.684  11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   14 36 o 85.852  6.7541 82.321  0.0000  0.0000  75.929   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   14 37 o 149.052 6.1636 145.278 0.0000  0.0000  227.883  18.374  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   14 38 o 105.267 7.4578 102.601 0.0000  0.0000  115.683  15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   14 39 o 98.877  7.9156 96.104  0.0000  0.0000  102.655  15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   15 0  o 159.643 2.0504 156.101 170.800 170.800 255.038  9.2585  255.181  9.2585  -0.02  0.00   -2.60 0.86   -0.4484558E-01 4.100843 
1 1 1 3   15 1  o 215.631 2.5129 209.780 165.500 165.500 481.870  15.319  449.704  15.319  -1.56  0.40   -0.59 0.33   7.458603       5.025880 
1 1 1 3   15 2  o 211.726 2.4147 206.375 128.500 128.500 449.513  14.460  448.272  14.460  -0.01  0.01   0.01  0.03   0.2930298      4.829371 
1 1 1 3   15 3  o 90.289  2.6385 86.258  347.600 347.600 76.883   6.7291  86.571   6.7291  1.75   -0.38  -1.55 0.72   -5.364975      5.276920 
1 1 1 3   15 4  o 176.074 2.8670 172.689 354.800 354.800 298.419  14.269  323.092  14.269  2.29   -0.21  -1.75 0.32   -7.006531      5.733979 
1 1 1 3   15 5  o 91.773  2.7294 86.042  111.600 111.600 71.300   7.0154  98.550   7.0154  -0.19  0.49   0.01  0.01   -14.84664      5.458728 
1 1 1 3   15 6  o 335.215 4.4735 326.597 179.100 179.100 1233.67  42.284  1029.60  42.284  -3.24  0.05   -0.32 0.01   30.43839       8.946969 
1 1 1 3   15 7  o 186.676 3.0589 181.689 352.100 352.100 387.185  16.083  313.404  16.083  5.01   -0.70  -1.12 0.32   19.76187       6.117718 
1 1 1 3   15 8  o 65.229  3.4476 59.992  39.800  39.800  56.124   6.1564  31.068   6.1564  1.40   1.17   -0.03 -0.18  19.20567       6.895201 
1 1 1 3   15 9  o 215.211 3.3131 209.922 27.900  27.900  492.990  20.140  436.914  20.140  1.43   0.76   -0.17 -0.25  13.02809       6.626241 
1 1 1 3   15 10 o 57.249  3.5508 47.357  28.100  28.100  41.043   5.6314  25.628   5.6314  1.65   0.88   -0.23 -0.34  13.46294       7.101696 
1 1 1 3   15 11 o 223.284 3.3711 217.661 154.500 154.500 512.509  21.285  487.883  21.285  -0.32  0.15   -0.05 0.06   5.514435       6.742174 
1 1 1 3   15 12 o 355.570 4.7740 346.522 124.800 124.800 1260.78  48.010  1284.59  48.010  -0.12  0.17   0.04  0.11   -3.348755      9.547951 
1 1 1 3   15 13 o 156.812 2.8983 152.403 249.900 249.900 261.385  12.838  232.082  12.838  -0.42  -1.15  0.22  -0.19  9.343201       5.796597 
1 1 1 3   15 14 f 256.496 3.8216 249.802 250.600 250.600 739.389  27.585  586.481  27.585  -1.45  -4.11  0.38  -0.31  29.80711       7.643117 
1 1 1 3   15 15 o 68.424  3.9456 62.153  252.000 252.000 47.390   7.6359  46.674   7.6359  -0.01  -0.04  0.11  -0.08  0.5231018      7.891193 
1 1 1 3   15 16 o 126.941 3.0907 122.913 9.4000  9.4000  149.329  11.072  174.336  11.072  1.21   0.20   -0.26 -0.09  -9.849991      6.181429 
1 1 1 3   15 17 o 107.714 3.4557 101.923 321.800 321.800 93.396   10.356  141.979  10.356  2.26   -1.78  -0.08 0.32   -22.55196      6.911361 
1 1 1 3   15 18 o 139.533 3.8424 135.751 266.900 266.900 172.666  15.081  219.865  15.081  -0.10  -1.89  0.29  -0.03  -16.91330      7.684725 
1 1 1 3   15 19 o 144.611 3.4804 141.180 110.100 110.100 220.772  14.222  199.391  14.222  -0.38  1.03   0.34  0.29   7.392410       6.960873 
1 1 1 3   15 20 o 114.296 2.2431 109.567 207.700 207.700 107.761  7.1586  156.153  7.1586  -4.72  -2.48  -0.55 -0.80  -21.16977      4.486212 
1 1 1 3   15 21 o 244.016 2.3668 237.852 203.000 203.000 569.157  16.322  624.756  16.322  -1.49  -0.63  -0.22 -0.23  -11.39240      4.733532 
1 1 1 3   15 22 o 75.581  2.5298 70.952  165.400 165.400 52.401   5.3928  62.328   5.3928  -0.72  0.19   -0.19 0.10   -6.566887      5.059637 
1 1 1 3   15 23 o 171.576 2.2351 167.234 148.200 148.200 248.690  10.738  345.188  10.738  -4.29  2.66   -0.22 0.44   -28.12111      4.470216 
1 1 1 3   15 24 o 204.191 2.6584 198.749 24.300  24.300  386.804  15.319  450.897  15.319  2.85   1.28   -0.46 -0.51  -15.69449      5.316838 
1 1 1 3   15 25 o 189.864 2.4209 184.873 87.500  87.500  339.127  12.981  384.656  12.981  0.08   1.78   0.36  -0.03  -11.98982      4.841700 
1 1 1 3   15 26 o 75.545  2.9260 63.311  195.700 195.700 57.889   6.2519  56.792   6.2519  -0.15  -0.04  -0.69 -0.43  0.7264786      5.851951 
1 1 1 3   15 27 o 67.614  2.9986 63.404  236.000 236.000 48.726   5.7269  43.286   5.7269  -0.21  -0.31  0.06  -0.15  4.023239       5.997140 
1 1 1 3   15 28 o 43.892  4.2367 38.961  200.500 200.500 12.313   4.7724  28.969   4.7724  -0.48  -0.18  -0.01 -0.01  -19.48763      8.473352 
1 1 1 3   15 29 o 84.686  2.4682 81.964  277.800 277.800 62.519   5.8701  82.276   5.8701  0.11   -0.78  0.07  0.02   -11.66525      4.936357 
1 1 1 3   15 30 o 125.266 3.9432 122.094 0.0000  0.0000  157.967  9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   15 31 o 105.161 4.1978 102.277 0.0000  0.0000  111.531  8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   15 32 o 71.079  5.0357 65.412  0.0000  0.0000  51.160   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   15 33 o 32.064  10.090 21.385  0.0000  0.0000  10.929   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   15 34 o 66.227  5.9451 62.787  0.0000  0.0000  44.861   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   15 35 o 36.711  10.674 29.659  0.0000  0.0000  14.890   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   15 36 o 81.283  7.0456 78.135  0.0000  0.0000  68.579   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   15 37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   15 38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   16 0  o 52.403  2.0682 32.091  327.700 327.700 24.864   3.0543  30.257   3.0543  0.61   -0.38  -0.11 0.22   -5.145481      4.136313 
1 1 1 3   16 1  o 120.760 1.8864 117.130 288.300 288.300 143.745  6.4428  148.231  6.4428  0.07   -0.20  0.12  0.09   -1.857422      3.772854 
1 1 1 3   16 2  o 140.144 3.5083 134.841 240.800 240.800 219.913  13.840  175.529  13.840  -0.87  -1.55  0.14  -0.22  15.83487       7.016573 
1 1 1 3   16 3  o 149.953 2.3519 144.663 69.600  69.600  228.646  9.9743  221.822  9.9743  0.18   0.47   0.52  -0.45  2.275558       4.703827 
1 1 1 3   16 4  o 78.305  3.0095 73.135  258.400 258.400 81.274   6.4428  44.431   6.4428  -0.91  -4.40  0.58  -0.25  23.52543       6.019033 
1 1 1 3   16 5  o 107.075 4.4439 98.202  226.600 226.600 114.490  13.458  116.160  13.458  -0.05  -0.05  0.01  -0.21  -0.7799835     8.887767 
1 1 1 3   16 6  o 231.977 3.4876 226.091 60.500  60.500  568.680  22.860  512.223  22.860  0.27   0.48   0.02  -0.04  12.16881       6.975283 
1 1 1 3   16 7  o 144.248 2.9480 136.396 21.900  21.900  211.847  12.026  205.404  12.026  0.19   0.08   -0.10 -0.10  2.233215       5.895914 
1 1 1 3   16 8  o 24.636  8.2359 8.0999  0.0000  0.0000  5.7746   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   16 9  o 103.200 2.7764 100.385 260.600 260.600 125.514  8.0176  89.483   8.0176  -0.25  -1.54  0.12  -0.04  17.45728       5.552897 
1 1 1 3   16 10 o 32.920  7.4879 14.359  0.0000  0.0000  11.358   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   16 11 f 258.113 3.9391 251.476 240.900 240.900 767.594  28.539  577.605  28.539  -3.07  -5.51  0.37  -0.60  36.80347       7.878199 
1 1 1 3   16 12 o 152.622 3.0943 149.016 261.600 261.600 273.888  13.220  196.480  13.220  -0.90  -6.13  1.02  -0.31  25.35956       6.188529 
1 1 1 3   16 13 o 114.955 3.3946 111.604 233.300 233.300 140.070  11.024  125.323  11.024  -0.45  -0.60  0.08  -0.26  6.414131       6.789109 
1 1 1 3   16 14 o 253.005 3.9007 246.593 283.300 283.300 684.602  27.871  602.946  27.871  0.11   -0.48  0.02  0.01   16.13718       7.801323 
1 1 1 3   16 15 o 37.346  9.2912 25.643  0.0000  0.0000  14.699   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   16 16 o 173.697 3.7210 169.129 260.300 260.300 244.061  17.992  368.287  17.992  -1.42  -8.26  1.15  -0.41  -35.75945      7.441970 
1 1 1 3   16 17 o 101.245 4.1182 93.227  75.600  75.600  106.616  11.788  99.648   11.788  0.10   0.39   0.33  -0.18  3.441010       8.236313 
1 1 1 3   16 18 o 205.967 3.7283 200.907 84.900  84.900  437.391  21.714  415.486  21.714  0.07   0.75   0.48  -0.09  5.317688       7.456663 
1 1 1 3   16 19 o 36.522  10.959 18.474  0.0000  0.0000  13.792   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   16 20 o 68.593  6.3313 55.653  0.0000  0.0000  47.438   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   16 21 o 70.664  6.4497 60.697  0.0000  0.0000  50.397   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   16 22 o 31.512  4.2592 26.555  265.300 265.300 17.658   3.7225  4.1043   3.7225  -0.30  -3.65  0.87  -0.14  20.81454       8.518459 
1 1 1 3   16 23 o 69.281  2.8277 61.602  127.300 127.300 36.175   5.3928  61.946   5.3928  -0.43  0.56   0.01  0.03   -18.59895      5.655379 
1 1 1 3   16 24 o 134.187 2.3161 130.857 62.700  62.700  157.728  8.7335  205.070  8.7335  1.01   1.96   0.14  -0.20  -17.64038      4.632111 
1 1 1 3   16 25 o 38.781  4.1841 11.120  0.0000  0.0000  15.129   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   16 26 o 54.628  4.4991 42.355  0.0000  0.0000  30.066   4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   16 27 o 51.522  6.1598 46.493  0.0000  0.0000  26.964   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   16 28 o 81.585  4.8260 79.027  0.0000  0.0000  67.243   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   16 29 o 90.635  6.7925 87.329  0.0000  0.0000  84.042   12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   16 30 o 58.248  5.9401 50.803  0.0000  0.0000  34.552   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   16 31 o 70.886  7.1701 65.475  0.0000  0.0000  51.828   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   16 32 o 100.342 7.6574 97.801  0.0000  0.0000  104.563  15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   16 33 o 93.047  9.9759 82.959  0.0000  0.0000  92.394   18.565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   16 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   16 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   16 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   17 0  o 53.492  2.2793 48.586  341.500 341.500 41.281   3.2452  18.326   3.2452  7.46   -2.49  -1.45 1.09   21.45671       4.558646 
1 1 1 3   17 1  o 89.076  2.0867 84.755  119.300 119.300 98.693   5.1542  62.280   5.1542  -1.42  2.53   0.13  0.22   20.43964       4.173324 
1 1 1 3   17 2  o 54.165  3.8940 47.299  210.500 210.500 29.255   5.9655  29.684   5.9655  -0.02  -0.01  -0.05 -0.08  -0.3964882     7.787924 
1 1 1 3   17 3  o 321.744 5.7923 313.599 0.0000  0.0000  1040.29  37.273  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   17 4  o 140.254 3.3828 135.331 149.400 149.400 205.786  13.410  189.130  13.410  -0.90  0.53   -0.30 0.54   5.937729       6.765607 
1 1 1 3   17 5  o 197.156 3.4306 192.166 353.100 353.100 419.876  19.090  361.319  19.090  0.56   -0.07  -0.03 0.01   14.85054       6.861151 
1 1 1 3   17 6  o 98.775  3.2288 93.172  351.300 351.300 86.524   8.9721  109.909  8.9721  1.36   -0.21  -0.24 0.08   -11.83742      6.457646 
1 1 1 3   17 7  o 99.110  3.9815 94.573  131.800 131.800 81.704   11.024  117.306  11.024  -1.95  2.18   0.07  0.64   -17.96087      7.962904 
1 1 1 3   17 8  o 116.768 3.4849 111.752 295.900 295.900 163.646  11.358  112.486  11.358  0.60   -1.23  0.05  0.06   21.90673       6.969724 
1 1 1 3   17 9  o 181.616 3.6568 176.890 90.600  90.600  260.335  18.421  410.666  18.421  -0.06  5.52   0.39  0.01   -41.38710      7.313630 
1 1 1 3   17 10 o 176.265 3.5310 171.873 330.200 330.200 337.027  17.562  287.776  17.562  0.96   -0.55  -0.07 0.11   13.97078       7.061990 
1 1 1 3   17 11 o 32.467  8.8146 23.860  0.0000  0.0000  11.024   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   17 12 o 238.265 3.9255 232.230 221.700 221.700 548.397  26.439  593.497  26.439  -0.33  -0.30  -0.01 -0.06  -9.464111      7.851087 
1 1 1 3   17 13 o 137.300 3.6994 133.558 263.600 263.600 186.363  14.365  192.567  14.365  -0.03  -0.27  0.33  -0.08  -2.259338      7.398822 
1 1 1 3   17 14 o 210.035 3.9698 204.776 285.200 285.200 430.710  23.576  456.815  23.576  0.13   -0.48  0.14  0.08   -6.214462      7.939629 
1 1 1 3   17 15 o 51.890  5.9322 47.106  0.0000  0.0000  27.107   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   17 16 o 89.302  4.5214 84.109  153.400 153.400 85.092   11.406  75.881   11.406  -0.30  0.15   -0.08 0.11   5.157097       9.042821 
1 1 1 3   17 17 o 245.362 4.2715 239.144 160.600 160.600 621.845  29.637  592.065  29.637  -0.21  0.07   -0.03 0.02   6.068573       8.542931 
1 1 1 3   17 18 o 55.838  7.0084 51.087  0.0000  0.0000  31.546   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   17 19 o 107.571 5.3682 102.949 0.0000  0.0000  116.590  11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   17 20 o 139.999 3.9977 135.887 305.800 305.800 212.658  15.797  183.356  15.797  1.02   -1.41  0.23  0.69   10.46529       7.995317 
1 1 1 3   17 21 o 107.352 5.7570 104.634 0.0000  0.0000  116.399  12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   17 22 o 25.415  9.9798 21.008  0.0000  0.0000  4.1520   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   17 23 o 57.646  7.5337 51.577  0.0000  0.0000  33.932   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   17 24 o 147.284 2.4807 143.839 307.500 307.500 200.632  10.308  236.139  10.308  1.87   -2.43  0.28  1.03   -12.05382      4.961483 
1 1 1 3   17 25 o 23.874  5.8378 14.483  0.0000  0.0000  6.0132   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   17 26 o 65.229  3.5484 59.430  0.0000  0.0000  42.808   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   17 27 o 51.665  8.4521 39.980  0.0000  0.0000  27.632   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   17 28 o 57.515  8.5881 50.953  0.0000  0.0000  34.505   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   17 29 o 102.410 6.2679 99.636  0.0000  0.0000  107.427  12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   17 30 o 114.536 6.1459 111.169 0.0000  0.0000  134.582  14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   17 31 o 39.677  12.510 34.103  0.0000  0.0000  17.610   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   17 32 o 34.035  14.392 30.328  0.0000  0.0000  6.1087   16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   17 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   17 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   18 0  o 101.538 2.2753 98.525  125.300 125.300 117.592  6.4905  89.912   6.4905  -1.48  2.08   0.18  0.51   13.63036       4.550615 
1 1 1 3   18 1  o 291.982 4.5112 284.591 0.0000  0.0000  855.645  26.344  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   18 2  o 96.696  4.4878 90.951  186.600 186.600 133.866  11.597  61.373   11.597  -4.62  -0.54  -0.46 -0.11  37.48512       8.975572 
1 1 1 3   18 3  o 162.836 4.4150 158.679 126.800 126.800 272.839  20.330  261.289  20.330  -0.09  0.12   0.01  0.05   3.546265       8.829949 
1 1 1 3   18 4  o 192.668 5.6847 187.792 0.0000  0.0000  373.393  21.905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   18 5  o 199.199 3.5237 193.956 139.600 139.600 397.064  19.853  400.119  19.853  -0.07  0.06   -0.06 0.36   -0.7666626     7.047449 
1 1 1 3   18 6  o 183.626 3.6481 178.867 320.800 320.800 341.800  18.946  335.834  18.946  0.12   -0.10  -0.04 0.20   1.624359       7.296103 
1 1 1 3   18 7  o 162.322 3.5458 157.935 154.900 154.900 257.090  16.274  272.409  16.274  -0.63  0.30   -0.32 0.39   -4.718857      7.091503 
1 1 1 3   18 8  f 129.518 3.7261 126.233 50.900  50.900  170.518  13.649  166.748  13.649  0.16   0.20   0.15  -0.72  1.455490       7.452127 
1 1 1 3   18 9  o 237.983 4.2258 231.945 259.400 259.400 564.815  28.444  575.934  28.444  -0.01  -0.08  0.03  -0.01  -2.336243      8.451591 
1 1 1 3   18 10 o 140.744 3.4662 137.198 83.000  83.000  205.929  13.792  192.328  13.792  0.07   0.56   0.30  -0.07  4.831955       6.932399 
1 1 1 3   18 11 o 143.486 3.5161 140.029 333.900 333.900 205.404  14.269  208.554  14.269  0.15   -0.08  -0.34 0.44   -1.097595      7.032258 
1 1 1 3   18 12 o 27.974  9.5337 12.887  0.0000  0.0000  7.3972   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   18 13 o 116.074 3.6217 112.779 344.700 344.700 130.335  11.883  140.929  11.883  0.58   -0.16  -0.35 0.21   -4.563774      7.243319 
1 1 1 3   18 14 o 74.265  4.1451 68.545  67.300  67.300  45.672   8.5903  66.575   8.5903  0.40   0.95   0.10  -0.11  -14.07326      8.290208 
1 1 1 3   18 15 o 149.993 3.9375 146.198 276.800 276.800 229.935  16.703  223.826  16.703  0.00   -0.04  0.01  0.00   2.036331       7.875000 
1 1 1 3   18 16 o 72.792  5.8351 62.868  0.0000  0.0000  53.499   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   18 17 o 78.122  4.0084 70.968  314.700 314.700 71.204   8.7812  52.735   8.7812  1.00   -1.01  0.00  0.38   11.82081       8.016806 
1 1 1 3   18 18 o 102.514 4.6088 99.764  0.0000  0.0000  105.852  9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   18 19 o 106.509 5.1529 101.780 0.0000  0.0000  114.538  10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   18 20 f 48.036  8.6619 14.135  0.0000  0.0000  24.435   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   18 21 o 45.050  9.1641 37.700  0.0000  0.0000  21.714   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   18 22 o 24.462  10.672 12.137  0.0000  0.0000  -1.0499  9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   18 23 o 111.711 5.2761 108.882 0.0000  0.0000  126.517  11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   18 24 o 23.462  10.383 17.401  0.0000  0.0000  -2.2430  9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   18 25 o 55.883  9.2658 47.700  0.0000  0.0000  32.786   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   18 26 o 35.138  12.615 26.419  0.0000  0.0000  12.265   11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   18 27 o 52.723  8.6898 48.541  0.0000  0.0000  29.207   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   18 28 o 137.587 5.2724 134.102 0.0000  0.0000  192.853  14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   18 29 o 24.355  11.095 19.413  0.0000  0.0000  -5.3451  11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   18 30 o 78.631  10.561 75.683  0.0000  0.0000  67.291   16.608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   18 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   19 0  o 153.091 3.9019 149.232 266.200 266.200 257.090  16.847  215.904  16.847  -0.08  -1.28  0.23  -0.03  13.45143       7.803781 
1 1 1 3   19 1  o 27.183  4.5285 9.8134  7.2000  7.2000  5.4405   3.4839  10.165   3.4839  0.47   0.06   -0.10 -0.03  -8.168198      9.056927 
1 1 1 3   19 2  o 54.977  3.3778 50.306  140.200 140.200 29.255   5.2496  31.546   5.2496  -0.13  0.11   -0.03 0.15   -2.083374      6.755659 
1 1 1 3   19 3  o 151.884 4.1188 148.064 208.100 208.100 196.098  17.515  272.123  17.515  -1.01  -0.54  -0.03 -0.05  -25.02721      8.237676 
1 1 1 3   19 4  o 108.006 4.1399 101.231 38.700  38.700  117.831  12.647  117.449  12.647  0.01   0.01   -0.03 -0.15  0.1767426      8.279850 
1 1 1 3   19 5  o 89.510  3.9199 83.511  13.800  13.800  97.118   9.7834  65.859   9.7834  2.77   0.68   -0.61 -0.32  17.46124       7.839891 
1 1 1 3   19 6  o 23.733  8.4807 16.091  0.0000  0.0000  4.9156   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   19 7  o 52.904  5.9538 24.834  0.0000  0.0000  28.253   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   19 8  o 134.382 3.6921 130.938 308.500 308.500 178.106  14.031  185.790  14.031  0.12   -0.16  0.03  0.11   -2.858841      7.384162 
1 1 1 3   19 9  o 135.111 3.9070 131.722 18.000  18.000  168.848  14.890  200.012  14.890  1.99   0.64   -0.68 -0.49  -11.53265      7.813991 
1 1 1 3   19 10 o 66.075  4.1378 61.274  25.500  25.500  42.999   7.7313  45.195   7.7313  0.14   0.07   -0.14 -0.18  -1.661232      8.275700 
1 1 1 3   19 11 o 71.740  5.6878 68.347  0.0000  0.0000  51.972   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   19 12 o 71.413  4.9119 66.470  0.0000  0.0000  51.399   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   19 13 f 16.124  7.7401 6.4085  0.0000  0.0000  -10.1175 7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   19 14 o 74.552  5.8253 71.749  0.0000  0.0000  56.267   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   19 15 o 114.149 4.6408 111.257 0.0000  0.0000  131.384  10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   19 16 o 199.063 5.2264 194.022 0.0000  0.0000  400.739  20.808  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   19 17 o 85.305  5.8183 81.549  0.0000  0.0000  73.829   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   19 18 o 99.805  5.3556 95.717  0.0000  0.0000  100.889  10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   19 19 o 199.065 5.3342 194.023 0.0000  0.0000  401.837  21.237  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   19 20 o 24.040  10.188 12.736  0.0000  0.0000  1.0022   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   19 21 o 28.886  11.595 24.817  0.0000  0.0000  5.2019   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   19 22 o 51.935  10.196 38.203  0.0000  0.0000  29.493   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   19 23 o 47.083  12.361 40.718  0.0000  0.0000  25.151   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   19 24 o 95.729  7.1789 93.305  0.0000  0.0000  94.875   13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   19 25 o 51.939  12.530 43.819  0.0000  0.0000  30.877   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   19 26 o 29.009  11.663 18.861  0.0000  0.0000  5.7269   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   19 27 o 44.904  14.154 41.024  0.0000  0.0000  23.862   14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   19 28 o 60.057  13.655 55.863  0.0000  0.0000  42.665   16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   19 29 o 30.132  12.051 23.388  0.0000  0.0000  6.9677   10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 0  o 110.847 3.3613 108.013 242.800 242.800 102.130  10.404  147.611  10.404  -1.52  -2.95  0.33  -0.46  -20.51529      6.722690 
1 1 1 3   20 1  o 204.010 3.6610 198.842 0.0000  0.0000  418.158  14.938  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 2  f 33.810  4.1640 23.514  0.0000  0.0000  11.502   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 3  o 112.508 4.8993 109.660 0.0000  0.0000  127.662  11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 4  o 95.262  3.7913 91.715  230.500 230.500 93.969   10.213  89.435   10.213  -0.05  -0.06  0.01  -0.03  2.379639       7.582601 
1 1 1 3   20 5  o 160.523 4.4298 156.458 0.0000  0.0000  259.523  14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 6  o 73.297  4.9484 69.965  0.0000  0.0000  54.215   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 7  o 90.376  4.6997 87.681  0.0000  0.0000  82.372   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 8  f 125.612 4.2553 122.431 0.0000  0.0000  158.921  10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 9  o 80.943  4.6283 76.420  0.0000  0.0000  66.098   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 10 o 75.651  5.0152 72.739  0.0000  0.0000  57.842   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 11 o 82.464  4.9481 79.933  0.0000  0.0000  68.723   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 12 o 71.844  5.6795 64.871  0.0000  0.0000  52.353   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 13 o 82.504  5.5531 78.528  0.0000  0.0000  69.057   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 14 o 44.115  8.9662 40.444  0.0000  0.0000  20.903   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 15 o 124.436 4.7748 121.285 0.0000  0.0000  156.583  11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 16 o 144.106 4.7689 140.456 0.0000  0.0000  210.129  13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 17 o 23.259  10.278 16.985  0.0000  0.0000  -1.8612  9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 18 o 86.893  5.5472 82.154  0.0000  0.0000  76.931   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 19 f 32.838  11.968 27.504  0.0000  0.0000  10.308   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 20 o 40.877  11.528 38.281  0.0000  0.0000  18.803   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 21 o 85.402  6.8735 79.961  0.0000  0.0000  75.261   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 22 o 27.765  11.300 18.999  0.0000  0.0000  4.5338   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 23 o 71.518  8.5748 69.265  0.0000  0.0000  54.119   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 24 o 35.106  12.875 29.697  0.0000  0.0000  12.504   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   20 25 o 63.471  9.5492 59.185  0.0000  0.0000  43.286   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 0  o 145.908 3.4671 142.215 0.0000  0.0000  214.138  10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 1  o 129.988 3.7632 126.696 0.0000  0.0000  170.136  9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 2  o 87.465  4.9107 85.044  0.0000  0.0000  77.408   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 3  o 46.461  12.399 43.209  0.0000  0.0000  24.053   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 4  o 50.527  7.7451 45.936  0.0000  0.0000  26.296   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 5  o 103.265 5.0606 99.941  0.0000  0.0000  108.000  10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 6  o 88.391  4.4273 85.390  0.0000  0.0000  78.888   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 7  o 66.315  5.2535 63.141  0.0000  0.0000  44.574   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 8  o 60.915  5.4058 57.813  0.0000  0.0000  37.654   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 9  o 84.015  4.8851 81.887  0.0000  0.0000  71.491   8.2085  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 10 o 51.006  6.6432 46.583  0.0000  0.0000  26.678   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 11 o 58.020  6.2514 53.923  0.0000  0.0000  34.457   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 12 o 31.479  10.611 24.721  0.0000  0.0000  10.165   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 13 o 24.461  9.7275 13.649  0.0000  0.0000  3.8179   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 14 o 41.257  9.0387 36.302  0.0000  0.0000  18.565   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 15 o 84.577  4.7399 81.571  0.0000  0.0000  72.636   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 16 o 40.299  10.539 30.374  0.0000  0.0000  18.087   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 17 o 155.899 5.1429 151.950 0.0000  0.0000  247.497  16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 18 o 87.120  5.2863 84.122  0.0000  0.0000  77.504   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 19 o 72.769  8.0667 68.942  0.0000  0.0000  55.694   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 20 o 35.193  11.589 27.503  0.0000  0.0000  13.554   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 21 o 25.420  11.345 5.6060  0.0000  0.0000  -2.3385  11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   21 22 o 73.616  7.0339 ?       ?       ?       56.553   10.356  ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   22 0  o 150.325 5.1113 146.518 0.0000  0.0000  229.791  15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   22 1  o 24.255  8.7796 15.750  0.0000  0.0000  5.2974   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   22 2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   22 3  o 41.021  14.603 33.695  0.0000  0.0000  18.087   15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   22 4  o 85.334  9.9269 81.277  0.0000  0.0000  77.647   16.942  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   22 5  o 56.965  12.288 53.874  0.0000  0.0000  36.891   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   22 6  o 48.979  8.9032 44.387  0.0000  0.0000  25.962   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   22 7  o 69.979  6.9562 67.415  0.0000  0.0000  50.588   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   22 8  o 45.387  9.6481 38.559  0.0000  0.0000  22.621   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   22 9  o 94.797  6.0664 92.211  0.0000  0.0000  92.107   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   22 10 o 45.612  11.753 40.021  0.0000  0.0000  23.623   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   22 11 o 49.946  9.4686 44.532  0.0000  0.0000  27.298   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   22 12 o 75.993  6.7511 72.423  0.0000  0.0000  59.798   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   22 13 o 78.035  7.4306 75.080  0.0000  0.0000  63.568   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   22 14 o 29.347  12.381 24.598  0.0000  0.0000  3.6270   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   22 15 o 106.666 7.3376 103.781 0.0000  0.0000  118.642  15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   22 16 o 30.485  12.686 3.3766  0.0000  0.0000  5.2019   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   22 17 o 112.393 6.9213 107.353 0.0000  0.0000  131.623  15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   23 0  o 37.601  10.343 26.864  0.0000  0.0000  15.844   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   23 1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   23 2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   23 3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   23 4  o 146.076 10.847 142.376 0.0000  0.0000  233.228  31.689  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 3   23 5  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   23 6  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   23 7  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   23 8  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 3   23 9  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   0  0  o 47.544  1.4585 9.9169  0.0000  0.0000  22.669   1.3840  22.669   1.3840  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  1  o 60.262  2.1841 11.195  0.0000  0.0000  36.461   2.6248  36.461   2.6248  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  2  o 189.473 4.9949 42.754  0.0000  0.0000  359.887  18.899  359.887  18.899  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  3  o 53.737  1.7358 0.0313  0.0000  0.0000  28.969   1.8612  28.969   1.8612  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  4  o 120.747 2.7303 30.936  0.0000  0.0000  146.036  6.5859  146.036  6.5859  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  5  o 610.308 12.476 610.307 0.0000  0.0000  3735.46  152.144 3735.46  152.144 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  6  o 638.667 11.265 638.664 0.0000  0.0000  4087.90  143.793 4087.90  143.793 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  7  o 80.571  3.2395 31.245  0.0000  0.0000  65.239   5.2019  65.239   5.2019  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  8  o 440.292 7.9020 435.586 0.0000  0.0000  1942.08  69.534  1942.08  69.534  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  9  o 44.034  2.0690 4.5015  0.0000  0.0000  19.519   1.8135  19.519   1.8135  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  10 o 508.256 10.489 508.256 0.0000  0.0000  2592.85  106.520 2592.85  106.520 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  11 f 41.007  3.2402 24.199  0.0000  0.0000  17.133   2.6248  17.133   2.6248  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  12 o 230.791 5.0302 230.541 0.0000  0.0000  533.794  23.194  533.794  23.194  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  13 o 537.786 11.255 537.786 0.0000  0.0000  2905.63  120.933 2905.63  120.933 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  14 o 14.071  6.2757 4.2892  0.0000  0.0000  2.8634   1.8612  2.8634   1.8612  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  15 o 236.799 4.6292 236.772 0.0000  0.0000  561.569  21.905  561.569  21.905  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  16 o 85.296  2.9169 77.838  0.0000  0.0000  73.018   4.9633  73.018   4.9633  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  17 o 719.715 18.178 719.715 0.0000  0.0000  5210.47  261.289 5210.47  261.289 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  18 o 496.116 10.269 496.116 0.0000  0.0000  2467.76  101.796 2467.76  101.796 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  19 o 447.270 9.3294 447.270 0.0000  0.0000  2005.46  83.374  2005.46  83.374  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  20 o 911.930 22.395 911.930 0.0000  0.0000  8389.22  407.898 8389.22  407.898 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  21 o 270.750 6.0527 60.387  0.0000  0.0000  734.521  32.739  734.521  32.739  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  22 o 419.414 8.9813 419.414 0.0000  0.0000  1763.74  75.261  1763.74  75.261  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  23 o 210.936 5.0972 196.788 0.0000  0.0000  445.934  21.476  445.934  21.476  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  24 o 103.947 4.7037 98.171  0.0000  0.0000  108.763  9.7357  108.763  9.7357  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  25 o 328.130 7.4771 328.130 0.0000  0.0000  1079.81  49.013  1079.81  49.013  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  26 o 144.861 5.2865 142.052 0.0000  0.0000  210.845  15.272  210.845  15.272  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  27 o 209.936 6.2638 209.898 0.0000  0.0000  442.498  26.248  442.498  26.248  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  28 o 92.453  7.2098 78.768  0.0000  0.0000  87.192   13.172  87.192   13.172  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  29 o 51.623  10.489 36.849  0.0000  0.0000  29.780   9.5925  29.780   9.5925  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  30 o 93.916  6.9355 66.128  0.0000  0.0000  89.864   12.885  89.864   12.885  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  31 o 173.057 6.3754 173.057 0.0000  0.0000  301.378  22.001  301.378  22.001  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  32 o 97.224  5.4602 96.464  0.0000  0.0000  95.591   10.547  95.591   10.547  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  33 o 39.246  16.381 11.918  0.0000  0.0000  22.001   12.790  22.001   12.790  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  34 o 113.086 7.9064 113.074 0.0000  0.0000  130.335  17.706  130.335  17.706  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  35 o 176.408 5.9667 176.408 0.0000  0.0000  313.070  20.999  313.070  20.999  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  36 o 176.113 7.9201 176.113 0.0000  0.0000  313.452  27.775  313.452  27.775  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  37 o 39.043  19.388 11.234  0.0000  0.0000  23.194   18.135  23.194   18.135  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  38 o 36.155  20.929 35.832  0.0000  0.0000  17.849   24.148  17.849   24.148  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  39 o 146.963 10.466 146.963 0.0000  0.0000  221.583  30.448  221.583  30.448  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  40 o 36.256  19.428 17.587  0.0000  0.0000  20.044   19.090  20.044   19.090  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  41 o 157.546 9.6936 157.546 0.0000  0.0000  254.226  30.305  254.226  30.305  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  42 o 35.239  20.152 15.875  0.0000  0.0000  18.326   22.049  18.326   22.049  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  43 o 22.043  15.781 19.467  0.0000  0.0000  -32.8819 28.873  -32.8819 28.873  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 4   0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   0  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   0  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   1  0  o 261.049 2.8774 205.373 334.000 334.000 704.073  21.237  659.929  21.237  0.42   -0.20  -0.07 0.08   8.455292       5.754817 
1 1 1 4   1  1  o 433.519 5.4296 403.580 134.900 134.900 1867.20  66.575  1898.37  66.575  -0.07  0.07   0.00  0.05   -3.594299      10.85925 
1 1 1 4   1  2  o 248.641 3.1926 219.734 50.600  50.600  650.813  22.430  587.149  22.430  1.16   1.42   0.15  -0.75  12.80238       6.385283 
1 1 1 4   1  3  o 499.010 5.7641 478.933 185.300 185.300 2367.64  81.274  2624.06  81.274  -3.49  -0.33  -1.11 -0.21  -25.69299      11.52815 
1 1 1 4   1  4  o 147.264 1.6867 66.459  309.800 309.800 203.782  7.0154  230.412  7.0154  1.43   -1.71  0.33  1.78   -9.041626      3.373330 
1 1 1 4   1  5  o 170.232 1.7918 158.143 358.100 358.100 351.631  8.4949  233.991  8.4949  13.30  -0.43  -2.36 0.15   34.55276       3.583623 
1 1 1 4   1  6  o 335.038 3.0370 93.101  162.100 162.100 1137.55  28.778  1108.39  28.778  -1.79  0.58   -3.32 2.40   4.351654       6.073973 
1 1 1 4   1  7  o 333.027 3.0218 285.446 308.900 308.900 1158.65  28.444  1061.48  28.444  1.11   -1.38  0.07  0.32   14.58835       6.043691 
1 1 1 4   1  8  o 244.685 2.2976 196.771 44.900  44.900  575.457  15.892  622.799  15.892  0.47   0.47   -0.00 -0.08  -9.674133      4.595298 
1 1 1 4   1  9  o 151.350 1.5748 100.306 241.500 241.500 245.254  6.7291  213.518  6.7291  -0.83  -1.53  0.23  -0.35  10.48451       3.149503 
1 1 1 4   1  10 o 93.871  1.6721 64.698  150.500 150.500 73.638   4.3906  103.943  4.3906  -5.85  3.31   -1.38 2.28   -16.14175      3.344272 
1 1 1 4   1  11 o 199.934 2.2801 176.846 7.8000  7.8000  383.702  12.885  416.536  12.885  2.24   0.31   -1.31 -0.36  -8.211273      4.560108 
1 1 1 4   1  12 o 181.443 2.2034 170.247 118.200 118.200 296.366  11.263  364.182  11.263  -1.91  3.57   0.46  0.69   -18.68794      4.406796 
1 1 1 4   1  13 o 197.780 2.2798 174.814 342.400 342.400 372.773  12.742  410.427  12.742  2.95   -0.94  -1.46 1.03   -9.519257      4.559628 
1 1 1 4   1  14 o 302.261 3.1377 291.730 247.600 247.600 933.435  26.821  895.351  26.821  -0.18  -0.43  0.08  -0.08  6.299835       6.275483 
1 1 1 4   1  15 o 256.185 2.6699 250.133 83.400  83.400  689.470  19.328  624.517  19.328  0.28   2.38   0.65  -0.15  12.67688       5.339777 
1 1 1 4   1  16 o 161.738 2.5810 149.049 11.000  11.000  294.887  11.740  230.460  11.740  4.28   0.83   -0.82 -0.33  19.91724       5.161980 
1 1 1 4   1  17 o 187.294 2.1199 178.679 47.700  47.700  372.009  11.215  330.346  11.215  1.99   2.18   0.11  -1.14  11.12236       4.239747 
1 1 1 4   1  18 o 378.421 4.0309 367.832 196.300 196.300 1418.89  43.143  1447.61  43.143  -0.62  -0.18  -0.69 -0.44  -3.796051      8.061809 
1 1 1 4   1  19 o 246.543 3.4908 224.663 156.300 156.300 619.745  24.339  596.837  24.339  -0.30  0.13   -0.09 0.10   4.645752       6.981644 
1 1 1 4   1  20 o 113.857 2.0303 103.426 337.400 337.400 128.664  6.5382  130.669  6.5382  0.09   -0.04  -0.16 0.17   -0.8802261     4.060620 
1 1 1 4   1  21 o 38.826  4.3688 20.119  24.300  24.300  10.356   4.4861  21.285   4.4861  1.31   0.59   -0.21 -0.24  -14.58868      8.737699 
1 1 1 4   1  22 o 123.638 2.1992 98.158  354.100 354.100 145.511  7.6836  160.496  7.6836  1.83   -0.19  -1.66 0.35   -6.060173      4.398324 
1 1 1 4   1  23 o 208.354 2.5695 191.533 144.800 144.800 413.100  15.129  456.099  15.129  -1.39  0.98   -0.18 0.51   -10.31883      5.139004 
1 1 1 4   1  24 o 212.170 3.0568 202.272 176.400 176.400 473.948  18.326  427.703  18.326  -1.49  0.09   -0.43 0.05   10.89799       6.113623 
1 1 1 4   1  25 o 167.111 2.8756 160.248 338.000 338.000 316.983  13.506  244.347  13.506  6.87   -2.77  -1.32 1.27   21.73285       5.751218 
1 1 1 4   1  26 o 289.583 3.5328 282.234 274.600 274.600 871.728  28.921  808.351  28.921  0.04   -0.46  0.03  0.01   10.94290       7.065696 
1 1 1 4   1  27 o 218.515 2.9033 213.068 285.600 285.600 478.148  17.944  477.957  17.944  0.00   -0.00  0.12  0.07   0.4370117E-01  5.806693 
1 1 1 4   1  28 o 99.933  2.9391 92.571  159.600 159.600 82.944   8.2085  118.642  8.2085  -2.31  0.86   -0.23 0.20   -17.86077      5.878294 
1 1 1 4   1  29 o 146.976 2.9149 142.373 341.600 341.600 195.717  12.074  238.000  12.074  2.32   -0.77  -0.37 0.28   -14.38455      5.829866 
1 1 1 4   1  30 o 158.952 2.9199 150.008 200.800 200.800 246.447  13.124  259.905  13.124  -0.78  -0.30  -0.47 -0.42  -4.233398      5.839872 
1 1 1 4   1  31 o 158.338 2.6336 151.070 290.900 290.900 241.341  11.788  261.051  11.788  0.54   -1.41  0.63  0.57   -6.224045      5.267269 
1 1 1 4   1  32 o 193.370 3.3790 188.627 73.100  73.100  390.478  18.469  359.840  18.469  0.27   0.89   0.23  -0.15  7.922348       6.757989 
1 1 1 4   1  33 o 136.556 3.2530 130.502 105.100 105.100 208.745  12.504  166.462  12.504  -0.57  2.11   0.33  0.19   15.48215       6.505920 
1 1 1 4   1  34 o 250.410 3.4444 243.982 170.300 170.300 648.141  24.387  610.677  24.387  -0.91  0.16   -0.29 0.10   7.480408       6.888699 
1 1 1 4   1  35 o 288.233 4.1973 280.910 218.400 218.400 835.983  34.218  834.122  34.218  -0.01  -0.01  -0.02 -0.07  0.3228455      8.394567 
1 1 1 4   1  36 o 182.876 3.3493 177.461 241.600 241.600 338.125  17.324  332.971  17.324  -0.09  -0.16  0.18  -0.28  1.409195       6.698555 
1 1 1 4   1  37 o 202.012 3.8266 197.020 100.900 100.900 398.257  21.858  421.881  21.858  -0.16  0.83   0.44  0.18   -5.847046      7.653285 
1 1 1 4   1  38 o 135.672 4.5945 132.368 131.000 131.000 175.338  17.610  195.907  17.610  -0.52  0.60   0.05  0.34   -7.580475      9.189002 
1 1 1 4   1  39 o 148.138 6.2660 144.387 0.0000  0.0000  221.201  18.565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   1  40 o 73.725  12.234 69.743  0.0000  0.0000  56.314   18.040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   1  41 o 66.383  10.856 61.616  0.0000  0.0000  45.529   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   1  42 o 47.198  16.736 42.410  0.0000  0.0000  22.526   19.853  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   1  43 o 66.642  12.003 63.910  0.0000  0.0000  48.249   15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   1  44 o 145.133 9.3881 141.457 0.0000  0.0000  219.292  27.250  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   1  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   1  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   2  0  o 442.956 4.3794 416.978 15.600  15.600  2044.02  54.835  1885.29  54.835  1.73   0.48   -0.40 -0.24  17.91718       8.758883 
1 1 1 4   2  1  o 522.873 6.5687 501.262 43.700  43.700  2864.35  97.071  2617.14  97.071  1.33   1.27   -0.02 -0.43  23.63965       13.13742 
1 1 1 4   2  2  o 194.510 2.8298 152.177 267.100 267.100 394.678  15.558  362.608  15.558  -0.02  -0.45  0.11  -0.01  8.243958       5.659669 
1 1 1 4   2  3  o 332.890 3.5213 295.856 257.900 257.900 1020.29  33.073  1200.83  33.073  -1.23  -5.75  1.70  -0.76  -27.11703      7.042642 
1 1 1 4   2  4  f 120.099 1.9977 38.389  17.400  17.400  135.775  6.7768  153.003  6.7768  2.04   0.64   -1.21 -0.84  -7.172577      3.995328 
1 1 1 4   2  5  o 307.462 2.8160 256.709 85.600  85.600  970.278  24.482  921.313  24.482  0.05   0.64   0.13  -0.02  7.962738       5.631927 
1 1 1 4   2  6  o 164.613 1.8253 105.894 210.900 210.900 280.379  8.4949  261.814  8.4949  -1.61  -0.97  -0.84 -1.57  5.638870       3.650634 
1 1 1 4   2  7  o 414.509 3.7614 399.892 92.800  92.800  1699.45  44.097  1739.78  44.097  -0.07  1.55   2.71  0.26   -4.864380      7.522858 
1 1 1 4   2  8  o 164.637 1.7116 82.850  47.800  47.800  268.066  7.9699  274.175  7.9699  0.25   0.27   0.06  -0.60  -1.855194      3.423200 
1 1 1 4   2  9  o 451.035 4.0547 438.771 269.400 269.400 2211.82  51.590  1869.88  51.590  -0.07  -7.12  1.03  -0.02  37.90649       8.109399 
1 1 1 4   2  10 o 127.329 1.5651 66.163  280.900 280.900 154.340  5.6314  170.184  5.6314  0.19   -0.96  0.35  0.14   -6.221848      3.130164 
1 1 1 4   2  11 o 174.037 2.0762 162.673 94.700  94.700  340.416  10.165  267.828  10.165  -0.51  6.28   1.53  0.25   20.85431       4.152416 
1 1 1 4   2  12 o 338.350 3.5436 330.331 68.300  68.300  1201.31  33.884  1092.83  33.884  1.03   2.60   0.54  -0.51  16.03027       7.087289 
1 1 1 4   2  13 o 283.506 3.1755 273.923 255.700 255.700 700.589  25.294  915.491  25.294  -2.55  -10.03 1.43  -0.78  -37.90073      6.351101 
1 1 1 4   2  14 o 489.436 4.7683 476.993 14.200  14.200  2440.13  66.002  2358.52  66.002  0.84   0.21   -0.33 -0.18  8.336945       9.536657 
1 1 1 4   2  15 o 477.678 4.2388 465.686 150.600 150.600 2271.62  57.269  2296.58  57.269  -0.21  0.12   -0.13 0.22   -2.612610      8.477614 
1 1 1 4   2  16 o 673.812 6.5110 656.726 189.700 189.700 4502.05  124.083 4597.64  124.083 -0.19  -0.03  -0.04 -0.01  -7.093262      13.02193 
1 1 1 4   2  17 o 454.505 4.7265 443.331 257.300 257.300 2106.21  60.753  2030.18  60.753  -0.16  -0.72  0.24  -0.11  8.363434       9.452950 
1 1 1 4   2  18 o 425.319 4.5040 414.314 160.400 160.400 1862.34  54.167  1760.16  54.167  -1.13  0.40   -0.25 0.20   12.01184       9.008097 
1 1 1 4   2  19 o 232.242 2.6748 220.566 357.000 357.000 521.099  17.562  558.372  17.562  1.37   -0.07  -0.60 0.06   -8.024521      5.349643 
1 1 1 4   2  20 o 450.554 4.8518 438.569 34.100  34.100  1964.90  61.803  2101.48  61.803  1.52   1.03   -0.20 -0.51  -15.15759      9.703539 
1 1 1 4   2  21 o 511.256 5.3592 498.321 343.100 343.100 2520.93  77.456  2717.12  77.456  0.83   -0.25  -0.07 0.05   -19.18747      10.71845 
1 1 1 4   2  22 o 376.057 4.2385 365.962 273.000 273.000 1477.54  45.052  1355.60  45.052  0.14   -2.66  0.85  0.09   16.21228       8.477020 
1 1 1 4   2  23 o 328.771 3.7826 320.569 170.100 170.100 1068.49  35.173  1095.89  35.173  -0.24  0.04   -0.09 0.03   -4.166046      7.565242 
1 1 1 4   2  24 o 295.148 3.3958 287.790 180.500 180.500 865.858  28.348  878.171  28.348  -0.30  -0.00  -0.51 -0.01  -2.085876      6.791686 
1 1 1 4   2  25 o 68.257  3.4923 58.213  13.600  13.600  56.839   6.6336  37.463   6.6336  1.55   0.38   -0.22 -0.11  14.19336       6.984633 
1 1 1 4   2  26 o 432.271 4.6266 420.146 242.100 242.100 1824.87  56.553  1922.04  56.553  -1.17  -2.22  0.81  -1.19  -11.23901      9.253261 
1 1 1 4   2  27 o 190.414 2.7861 182.413 90.900  90.900  384.704  14.985  341.895  14.985  -0.00  0.22   0.01  0.00   11.24092       5.572137 
1 1 1 4   2  28 o 260.235 3.3025 253.263 264.700 264.700 650.002  24.292  707.366  24.292  -0.18  -1.89  0.54  -0.10  -11.02167      6.604918 
1 1 1 4   2  29 o 144.120 2.7164 137.120 203.900 203.900 211.370  11.072  204.641  11.072  -0.31  -0.14  -0.21 -0.23  2.334549       5.432873 
1 1 1 4   2  30 o 67.398  4.4915 41.620  46.000  46.000  42.140   8.5426  49.251   8.5426  0.40   0.41   0.01  -0.33  -5.275284      8.983090 
1 1 1 4   2  31 o 48.079  6.6385 36.621  182.300 182.300 27.966   8.8290  19.901   8.8290  -0.37  -0.01  -0.08 -0.01  9.185986       13.27705 
1 1 1 4   2  32 o 223.430 3.3240 218.087 48.400  48.400  485.449  20.999  516.088  20.999  0.83   0.94   0.08  -0.65  -6.856476      6.647929 
1 1 1 4   2  33 o 29.727  10.366 8.1540  0.0000  0.0000  8.0176   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   2  34 o 32.608  12.971 18.966  0.0000  0.0000  5.9655   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   2  35 o 153.705 3.4930 149.604 160.000 160.000 199.916  15.033  277.420  15.033  -3.42  1.25   -0.33 0.28   -25.21191      6.986057 
1 1 1 4   2  36 o 282.439 3.7399 275.359 343.100 343.100 809.925  29.875  792.268  29.875  0.25   -0.08  -0.13 0.09   3.125946       7.479837 
1 1 1 4   2  37 o 78.835  10.987 72.407  0.0000  0.0000  63.330   17.324  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   2  38 o 118.962 4.2040 111.540 5.1000  5.1000  151.047  14.126  134.057  14.126  0.20   0.02   -0.02 -0.00  7.140831       8.407984 
1 1 1 4   2  39 o 98.593  9.2212 93.517  0.0000  0.0000  98.932   18.183  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   2  40 o 97.030  8.0909 93.348  0.0000  0.0000  95.687   15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   2  41 o 71.501  13.947 68.462  0.0000  0.0000  55.551   19.233  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   2  42 o 91.263  9.8834 88.194  0.0000  0.0000  86.190   18.040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   2  43 o 68.738  16.009 62.006  0.0000  0.0000  54.071   21.619  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   2  44 o 40.961  18.085 35.780  0.0000  0.0000  0.7636   29.016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   2  45 o 65.651  19.281 61.427  0.0000  0.0000  53.690   26.964  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   2  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   2  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   3  0  o 484.847 4.9803 447.618 199.700 199.700 2321.01  68.293  2385.39  68.293  -0.53  -0.19  -0.21 -0.17  -6.639191      9.960667 
1 1 1 4   3  1  o 506.147 8.8174 462.948 206.700 206.700 2734.97  126.039 2409.83  126.039 -1.58  -0.79  -0.16 -0.22  32.11954       17.63479 
1 1 1 4   3  2  o 758.897 18.922 739.679 0.0000  0.0000  5801.39  287.203 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   3  3  o 334.984 3.5459 309.226 265.200 265.200 1221.74  33.502  1027.93  33.502  -0.64  -7.63  1.75  -0.30  28.92789       7.091708 
1 1 1 4   3  4  o 208.473 2.3067 81.407  355.400 355.400 433.478  13.601  435.960  13.601  0.13   -0.01  -0.86 0.14   -0.5951843     4.613379 
1 1 1 4   3  5  o 190.509 2.1545 164.242 87.500  87.500  308.107  11.502  422.454  11.502  0.63   14.56  4.07  -0.35  -30.01083      4.308924 
1 1 1 4   3  6  o 296.048 2.7416 274.746 352.300 352.300 864.283  22.955  889.577  22.955  1.30   -0.18  -1.85 0.51   -4.271881      5.483268 
1 1 1 4   3  7  o 217.871 2.1018 208.052 87.500  87.500  445.647  12.933  504.969  12.933  0.11   2.44   0.55  -0.05  -13.61380      4.203674 
1 1 1 4   3  8  o 139.543 1.4897 128.455 242.700 242.700 182.067  5.8701  207.886  5.8701  -1.35  -2.61  0.87  -1.22  -9.251144      2.979438 
1 1 1 4   3  9  o 387.029 3.4660 377.370 251.400 251.400 1486.41  37.941  1513.09  37.941  -0.23  -0.69  0.88  -0.67  -3.446472      6.932007 
1 1 1 4   3  10 o 159.557 1.9669 144.737 208.100 208.100 225.115  8.8290  286.106  8.8290  -8.68  -4.64  -2.43 -3.64  -19.11266      3.933827 
1 1 1 4   3  11 o 83.800  1.7133 32.383  260.400 260.400 66.575   4.0565  74.020   4.0565  -0.34  -2.00  2.85  -0.99  -4.442078      3.426524 
1 1 1 4   3  12 o 136.419 1.8871 126.441 305.100 305.100 205.214  7.2541  168.036  7.2541  1.32   -1.87  0.15  0.41   13.62605       3.774124 
1 1 1 4   3  13 o 126.346 1.6044 118.464 271.800 271.800 151.047  5.7269  168.514  5.7269  0.04   -1.23  0.45  0.03   -6.912399      3.208716 
1 1 1 4   3  14 o 239.426 2.5332 227.269 234.700 234.700 653.534  17.038  498.621  17.038  -8.65  -12.21 1.29  -3.66  32.35080       5.066352 
1 1 1 4   3  15 o 423.223 3.7717 412.526 340.000 340.000 1814.85  45.147  1770.23  45.147  0.15   -0.06  -0.02 0.02   5.271698       7.543444 
1 1 1 4   3  16 o 322.105 3.0764 311.733 239.500 239.500 1146.19  27.919  935.153  27.919  -5.03  -8.53  0.94  -1.69  32.75888       6.152710 
1 1 1 4   3  17 o 157.944 2.0100 144.072 242.800 242.800 261.051  8.9721  238.239  8.9721  -0.18  -0.36  0.03  -0.04  7.221588       4.019926 
1 1 1 4   3  18 o 352.625 3.7728 343.723 268.800 268.800 1294.90  37.607  1194.92  37.607  -0.02  -0.86  0.10  -0.00  14.17682       7.545683 
1 1 1 4   3  19 o 175.313 2.6386 167.366 22.500  22.500  295.603  13.076  319.560  13.076  1.07   0.44   -0.42 -0.42  -6.832764      5.277241 
1 1 1 4   3  20 o 202.009 2.4154 192.964 67.800  67.800  424.888  13.792  391.862  13.792  0.30   0.73   0.13  -0.13  8.174149       4.830760 
1 1 1 4   3  21 o 328.865 3.6845 320.590 246.100 246.100 1106.58  34.266  1058.57  34.266  -0.11  -0.24  0.02  -0.03  7.299377       7.369019 
1 1 1 4   3  22 f 270.853 3.7104 259.420 69.500  69.500  773.321  28.396  696.390  28.396  0.92   2.48   0.72  -0.62  14.20169       7.420865 
1 1 1 4   3  23 o 447.486 4.8119 437.060 185.400 185.400 1971.29  60.896  2041.88  60.896  -1.22  -0.12  -0.88 -0.17  -7.886688      9.623751 
1 1 1 4   3  24 o 271.062 3.2506 262.891 248.900 248.900 678.780  24.864  794.415  24.864  -1.64  -4.25  0.82  -0.74  -21.33005      6.501292 
1 1 1 4   3  25 o 210.385 2.8393 204.184 176.400 176.400 405.034  16.847  482.681  16.847  -4.69  0.29   -1.00 0.13   -18.45358      5.678533 
1 1 1 4   3  26 o 329.243 3.9307 320.927 166.000 166.000 1090.54  36.604  1081.76  36.604  -0.07  0.02   -0.06 0.03   1.333557       7.861468 
1 1 1 4   3  27 o 108.431 2.7386 103.697 31.600  31.600  98.121   8.3040  139.068  8.3040  5.18   3.19   -0.70 -1.39  -18.88168      5.477247 
1 1 1 4   3  28 o 86.472  2.8785 78.724  53.800  53.800  57.126   6.8723  95.019   6.8723  3.84   5.24   0.42  -1.32  -21.91048      5.756966 
1 1 1 4   3  29 o 154.277 3.5191 148.482 16.900  16.900  185.360  15.033  298.562  15.033  10.74  3.26   -1.55 -1.03  -36.68779      7.038249 
1 1 1 4   3  30 o 89.443  3.5886 82.741  275.800 275.800 98.216   8.9244  64.046   8.9244  0.28   -2.78  0.43  0.09   19.10184       7.177301 
1 1 1 4   3  31 o 67.303  3.9165 59.649  257.800 257.800 42.713   7.4450  48.297   7.4450  -0.06  -0.29  0.11  -0.05  -4.148209      7.833097 
1 1 1 4   3  32 o 150.452 3.8359 146.496 178.900 178.900 199.582  16.226  256.708  16.226  -2.14  0.04   -0.29 0.01   -18.98473      7.671830 
1 1 1 4   3  33 o 152.725 3.4364 148.726 34.600  34.600  238.573  14.842  229.553  14.842  0.59   0.41   -0.42 -1.11  2.952972       6.872780 
1 1 1 4   3  34 o 25.854  10.855 15.415  0.0000  0.0000  1.0977   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   3  35 o 280.311 3.7649 273.184 211.200 211.200 754.375  29.828  824.433  29.828  -0.83  -0.50  -0.06 -0.12  -12.49667      7.529856 
1 1 1 4   3  36 o 216.008 3.7182 210.545 151.400 151.400 470.941  22.717  466.360  22.717  -0.04  0.02   -0.03 0.04   1.060486       7.436428 
1 1 1 4   3  37 o 76.944  8.0942 72.391  0.0000  0.0000  59.846   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   3  38 o 60.306  12.178 51.123  0.0000  0.0000  38.609   14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   3  39 o 108.003 7.2247 104.674 0.0000  0.0000  117.974  15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   3  40 o 132.289 7.3414 128.873 0.0000  0.0000  177.486  19.424  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   3  41 o 44.119  16.675 33.939  0.0000  0.0000  16.894   20.140  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   3  42 o 98.013  10.883 94.462  0.0000  0.0000  100.268  21.333  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   3  43 o 51.942  19.161 47.250  0.0000  0.0000  28.396   26.248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   3  44 o 83.492  15.584 79.706  0.0000  0.0000  79.842   25.055  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   3  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   3  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   3  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   4  0  o 442.838 3.9595 397.160 82.100  82.100  1920.13  49.585  2006.08  49.585  0.33   2.36   1.65  -0.46  -9.704590      7.919020 
1 1 1 4   4  1  o 94.357  1.0577 79.642  114.900 114.900 69.868   2.7680  110.529  2.7680  -3.12  6.74   1.05  1.24   -21.54636      2.115380 
1 1 1 4   4  2  o 164.400 1.8037 145.023 64.800  64.800  228.073  8.3040  316.172  8.3040  4.60   9.76   1.64  -1.99  -26.79405      3.607463 
1 1 1 4   4  3  o 73.167  1.1807 59.355  243.700 243.700 40.947   2.3862  67.816   2.3862  -2.01  -4.07  0.52  -0.68  -18.36125      2.361364 
1 1 1 4   4  4  o 102.381 1.3748 76.782  331.200 331.200 93.062   3.9611  117.306  3.9611  3.20   -1.76  -0.74 1.17   -11.84004      2.749552 
1 1 1 4   4  5  o 279.234 2.9531 271.392 239.200 239.200 732.517  23.289  829.588  23.289  -1.49  -2.51  0.29  -0.53  -17.38162      5.906163 
1 1 1 4   4  6  o 178.636 2.0410 170.504 268.800 268.800 283.338  10.261  357.263  10.261  -0.16  -8.00  2.52  -0.10  -20.69139      4.082050 
1 1 1 4   4  7  o 115.704 1.2860 99.268  321.100 321.100 144.031  4.1997  124.130  4.1997  2.15   -1.74  -0.31 1.45   8.599945       2.571918 
1 1 1 4   4  8  o 61.094  1.1403 55.389  232.800 232.800 21.905   1.8135  56.839   1.8135  -8.07  -10.62 0.78  -2.79  -28.59058      2.280549 
1 1 1 4   4  9  o 274.144 2.8842 260.870 293.900 293.900 825.818  22.287  682.168  22.287  1.57   -3.54  0.31  0.34   26.19965       5.768319 
1 1 1 4   4  10 o 191.434 2.2124 180.081 216.300 216.300 363.705  11.979  369.623  11.979  -0.20  -0.14  -0.12 -0.39  -1.545639      4.424730 
1 1 1 4   4  11 o 215.163 2.4402 202.957 162.800 162.800 481.393  14.842  445.313  14.842  -1.62  0.50   -0.60 0.41   8.384201       4.880476 
1 1 1 4   4  12 o 406.767 4.3021 397.089 78.600  78.600  1626.01  49.490  1687.57  49.490  0.19   0.93   0.44  -0.19  -7.567505      8.604227 
1 1 1 4   4  13 o 646.829 6.2086 630.482 195.100 195.100 4230.02  113.583 4156.43  113.583 -0.42  -0.11  -0.25 -0.15  5.688538       12.41717 
1 1 1 4   4  14 o 294.505 2.9982 285.563 264.600 264.600 940.212  24.912  798.138  24.912  -0.68  -7.16  1.81  -0.35  24.12094       5.996445 
1 1 1 4   4  15 o 256.152 2.4656 244.262 259.900 259.900 687.036  17.849  626.331  17.849  -0.55  -3.07  1.15  -0.42  11.84938       4.931112 
1 1 1 4   4  16 o 54.631  1.5445 38.115  234.100 234.100 30.400   2.3862  29.303   2.3862  -0.04  -0.05  0.02  -0.05  1.004608       3.088944 
1 1 1 4   4  17 o 199.304 2.4528 182.515 311.000 311.000 430.614  13.792  365.423  13.792  0.51   -0.59  0.01  0.04   16.35464       4.905697 
1 1 1 4   4  18 o 447.665 4.7069 435.547 101.000 101.000 2090.17  59.560  1924.57  59.560  -0.57  2.93   0.86  0.35   18.49628       9.413735 
1 1 1 4   4  19 o 115.635 1.8966 106.532 250.700 250.700 102.607  6.0610  168.991  6.0610  -3.16  -9.01  1.48  -1.19  -28.70425      3.793147 
1 1 1 4   4  20 o 199.836 3.0397 188.875 77.800  77.800  402.123  17.181  397.017  17.181  0.04   0.18   0.42  -0.19  1.277664       6.079359 
1 1 1 4   4  21 o 208.817 2.6424 201.833 50.300  50.300  440.780  15.606  431.760  15.606  0.39   0.47   0.30  -1.61  2.159760       5.284730 
1 1 1 4   4  22 o 264.443 3.1723 256.944 303.600 303.600 777.568  23.623  626.283  23.623  2.75   -4.14  0.28  0.66   28.60454       6.344571 
1 1 1 4   4  23 o 423.371 5.2572 412.579 333.600 333.600 1824.40  62.948  1769.42  62.948  0.26   -0.13  -0.05 0.07   6.492889       10.51441 
1 1 1 4   4  24 o 126.542 2.3672 115.803 266.700 266.700 174.861  8.4472  146.227  8.4472  -0.20  -3.39  1.18  -0.14  11.31420       4.734378 
1 1 1 4   4  25 o 170.827 2.5984 163.724 224.700 224.700 299.850  12.551  284.340  12.551  -1.12  -1.11  -0.02 -1.72  4.539795       5.196825 
1 1 1 4   4  26 o 265.114 3.4764 258.211 2.8000  2.8000  680.975  26.057  727.601  26.057  1.23   0.06   -0.38 -0.04  -8.793671      6.952839 
1 1 1 4   4  27 o 198.916 2.8010 194.072 208.200 208.200 412.431  15.749  380.218  15.749  -2.40  -1.29  -0.96 -1.44  8.097336       5.601926 
1 1 1 4   4  28 o 74.465  3.4760 64.253  113.000 113.000 60.323   7.3018  51.017   7.3018  -0.16  0.37   0.06  0.06   6.248741       6.952031 
1 1 1 4   4  29 o 166.866 2.8721 161.679 290.100 290.100 273.984  13.554  283.958  13.554  0.04   -0.12  0.02  0.02   -2.988739      5.744145 
1 1 1 4   4  30 o 152.911 2.8191 144.845 17.000  17.000  264.201  12.122  206.073  12.122  3.01   0.92   -0.37 -0.25  19.00708       5.638127 
1 1 1 4   4  31 o 96.786  3.1938 88.509  231.300 231.300 67.720   8.4472  124.369  8.4472  -4.31  -5.38  0.22  -1.00  -29.26483      6.387523 
1 1 1 4   4  32 o 29.261  11.171 19.031  0.0000  0.0000  6.0610   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   4  33 o 129.020 3.5455 123.971 232.400 232.400 161.737  12.933  172.523  12.933  -0.34  -0.44  0.09  -0.35  -4.179817      7.090957 
1 1 1 4   4  34 o 186.794 3.2484 182.010 325.600 325.600 312.784  17.085  389.285  17.085  1.34   -0.92  -0.04 0.11   -20.47751      6.496803 
1 1 1 4   4  35 o 143.537 3.9397 139.827 93.800  93.800  199.964  15.988  214.090  15.988  -0.03  0.48   0.23  0.03   -4.920807      7.879453 
1 1 1 4   4  36 o 52.327  10.355 45.377  0.0000  0.0000  28.778   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   4  37 o 56.000  13.480 51.944  0.0000  0.0000  33.645   14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   4  38 o 87.939  7.5977 80.514  0.0000  0.0000  78.220   13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   4  39 o 160.390 4.4751 156.332 319.600 319.600 247.115  20.283  272.504  20.283  0.12   -0.10  -0.00 0.01   -7.914856      8.950184 
1 1 1 4   4  40 o 87.384  8.9021 82.986  0.0000  0.0000  78.029   15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   4  41 f 43.794  16.555 24.020  0.0000  0.0000  16.894   19.853  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   4  42 o 69.771  14.037 66.953  0.0000  0.0000  53.976   18.899  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   4  43 o 73.111  16.101 69.207  0.0000  0.0000  61.421   22.908  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   4  44 o 99.237  12.792 96.246  0.0000  0.0000  106.425  25.389  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   4  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   4  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   4  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   4  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   5  0  o 223.675 2.2021 216.820 153.000 153.000 455.717  13.888  547.443  13.888  -4.48  2.28   -0.62 0.85   -20.50427      4.404207 
1 1 1 4   5  1  o 175.663 1.9416 165.467 311.600 311.600 271.932  9.5925  347.765  9.5925  3.92   -4.41  0.14  1.22   -21.58495      3.883278 
1 1 1 4   5  2  o 282.191 2.5951 275.974 33.500  33.500  803.912  20.712  789.786  20.712  0.90   0.60   -1.42 -3.34  2.502960       5.190169 
1 1 1 4   5  3  o 164.730 1.8352 156.117 268.400 268.400 257.949  8.5426  285.295  8.5426  -0.05  -1.79  0.75  -0.04  -8.300217      3.670430 
1 1 1 4   5  4  o 652.006 8.2365 635.464 241.500 241.500 4176.76  151.858 4386.70  151.858 -0.41  -0.76  0.13  -0.20  -16.09937      16.47291 
1 1 1 4   5  5  o 313.644 3.2980 305.062 85.400  85.400  971.615  29.255  998.292  29.255  0.03   0.33   0.14  -0.02  -4.252899      6.595936 
1 1 1 4   5  6  o 198.785 2.2076 190.535 350.200 350.200 383.749  12.408  407.182  12.408  0.43   -0.07  -0.09 0.03   -5.893936      4.415256 
1 1 1 4   5  7  o 124.512 1.5833 90.803  69.100  69.100  134.343  5.5360  177.295  5.5360  1.50   3.92   0.63  -0.56  -17.24806      3.166638 
1 1 1 4   5  8  o 451.908 4.0548 440.376 183.300 183.300 2038.20  51.828  2052.95  51.828  -0.12  -0.01  -0.14 -0.02  -1.631622      8.109688 
1 1 1 4   5  9  o 349.696 3.7491 339.578 198.200 198.200 1231.42  37.082  1217.16  37.082  -0.10  -0.03  -0.06 -0.04  2.040314       7.498234 
1 1 1 4   5  10 o 204.544 2.3568 185.935 341.200 341.200 453.236  13.601  385.229  13.601  2.29   -0.78  -0.29 0.22   16.62401       4.713648 
1 1 1 4   5  11 o 554.443 6.9318 540.400 197.300 197.300 3340.97  108.429 2835.29  108.429 -0.95  -0.30  -0.02 -0.02  45.60291       13.86359 
1 1 1 4   5  12 o 177.166 1.9915 145.377 224.700 224.700 352.347  9.9266  277.754  9.9266  -5.67  -5.61  -0.03 -2.25  21.05167       3.982968 
1 1 1 4   5  13 o 418.438 4.9682 407.832 311.200 311.200 1838.71  58.748  1669.34  58.748  0.49   -0.56  0.01  0.05   20.23871       9.936443 
1 1 1 4   5  14 o 362.961 3.3386 356.586 200.800 200.800 1352.79  34.266  1283.92  34.266  -2.98  -1.13  -1.92 -1.71  9.486694       6.677262 
1 1 1 4   5  15 f 348.724 3.1890 341.581 209.900 209.900 1192.86  31.450  1240.83  31.450  -1.54  -0.89  -0.74 -1.27  -6.876892      6.378072 
1 1 1 4   5  16 o 256.975 2.6531 247.948 293.300 293.300 646.232  19.281  675.153  19.281  0.40   -0.92  0.45  0.48   -5.627182      5.306298 
1 1 1 4   5  17 o 99.689  1.7703 69.784  229.600 229.600 80.320   4.9156  120.503  4.9156  -5.42  -6.37  0.46  -2.83  -20.15450      3.540631 
1 1 1 4   5  18 o 367.841 4.8581 358.193 228.200 228.200 1335.08  50.540  1374.69  50.540  -0.57  -0.64  0.11  -0.94  -5.384247      9.716118 
1 1 1 4   5  19 o 275.710 3.2716 268.794 338.300 338.300 694.433  25.437  829.874  25.437  1.09   -0.43  -0.04 0.04   -24.56223      6.543209 
1 1 1 4   5  20 o 235.665 2.8639 227.583 170.800 170.800 554.315  19.090  557.083  19.090  -0.08  0.01   -0.41 0.14   -0.5872803     5.727816 
1 1 1 4   5  21 o 362.212 5.0511 352.099 233.400 233.400 1351.97  51.733  1278.00  51.733  -1.01  -1.36  0.31  -1.04  10.21121       10.10225 
1 1 1 4   5  22 o 388.715 4.2019 378.843 87.700  87.700  1502.07  46.197  1524.64  46.197  0.01   0.23   0.20  -0.02  -2.903625      8.403811 
1 1 1 4   5  23 o 149.395 2.5380 137.993 248.700 248.700 256.326  10.642  192.614  10.642  -2.56  -6.57  1.12  -1.03  21.32327       5.075902 
1 1 1 4   5  24 o 217.849 2.8609 211.289 173.400 173.400 499.862  17.610  450.802  17.610  -1.18  0.14   -0.17 0.04   11.26019       5.721753 
1 1 1 4   5  25 o 182.236 2.5184 173.445 10.100  10.100  331.730  12.981  333.066  12.981  0.02   0.00   -0.03 -0.01  -0.3666534     5.036841 
1 1 1 4   5  26 o 121.446 2.6973 113.453 125.600 125.600 154.292  9.2585  141.168  9.2585  -0.50  0.70   0.12  0.35   5.403259       5.394637 
1 1 1 4   5  27 o 161.056 2.6850 154.359 128.400 128.400 273.984  12.217  245.827  12.217  -1.06  1.34   0.13  0.55   8.741455       5.369902 
1 1 1 4   5  28 o 67.652  3.4998 59.799  56.000  56.000  49.538   6.6814  42.379   6.6814  0.21   0.31   0.04  -0.09  5.290779       6.999513 
1 1 1 4   5  29 o 132.826 2.8984 127.759 90.800  90.800  184.645  10.881  169.039  10.881  -0.01  1.09   0.55  0.01   5.874496       5.796846 
1 1 1 4   5  30 o 207.943 2.9955 203.021 180.500 180.500 418.636  17.610  448.320  17.610  -1.11  -0.01  -0.42 -0.01  -7.137604      5.990956 
1 1 1 4   5  31 o 216.609 3.0868 210.495 30.700  30.700  514.752  18.851  428.037  18.851  3.71   2.21   -0.40 -0.73  20.01645       6.173553 
1 1 1 4   5  32 o 70.306  5.0448 61.252  118.800 118.800 41.854   9.9266  58.414   9.9266  -0.32  0.58   0.06  0.09   -11.77732      10.08952 
1 1 1 4   5  33 o 148.763 3.2030 145.215 339.000 339.000 235.805  13.458  208.554  13.458  1.31   -0.50  -0.32 0.29   9.158997       6.406092 
1 1 1 4   5  34 o 145.561 3.2413 140.664 48.400  48.400  196.480  13.315  229.219  13.315  1.52   1.71   0.09  -0.77  -11.24568      6.482656 
1 1 1 4   5  35 o 234.387 3.9606 228.598 65.900  65.900  536.180  26.248  568.298  26.248  0.31   0.70   0.20  -0.22  -6.851563      7.921186 
1 1 1 4   5  36 f 178.525 3.6504 173.898 196.700 196.700 360.937  18.326  281.715  18.326  -2.33  -0.70  -0.24 -0.16  22.18787       7.300810 
1 1 1 4   5  37 o 39.796  14.580 32.250  0.0000  0.0000  13.601   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   5  38 o 200.932 3.6783 195.703 260.100 260.100 401.073  20.903  411.143  20.903  -0.05  -0.29  0.30  -0.11  -2.505768      7.356535 
1 1 1 4   5  39 o 193.980 4.4492 189.013 303.100 303.100 324.524  24.196  440.064  24.196  1.17   -1.80  0.06  0.14   -29.78137      8.898468 
1 1 1 4   5  40 o 170.845 6.7182 166.518 0.0000  0.0000  295.794  22.955  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   5  41 o 61.487  17.899 56.161  0.0000  0.0000  43.429   23.337  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   5  42 o 120.868 8.0746 117.601 0.0000  0.0000  150.140  19.519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   5  43 o 125.540 10.264 122.361 0.0000  0.0000  165.794  25.771  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   5  44 f 45.583  17.892 39.382  0.0000  0.0000  19.758   23.767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   5  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   5  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   5  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   5  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   6  0  o 529.136 5.3253 515.783 212.400 212.400 2791.86  79.699  2826.31  79.699  -0.14  -0.09  -0.04 -0.09  -3.255920      10.65069 
1 1 1 4   6  1  o 48.004  1.1550 43.276  349.000 349.000 38.132   1.3840  11.740   1.3840  10.35  -2.01  -1.71 0.69   27.48867       2.309919 
1 1 1 4   6  2  o 118.894 1.2798 102.571 264.300 264.300 151.954  4.2952  131.193  4.2952  -0.07  -0.74  0.10  -0.02  8.730492       2.559676 
1 1 1 4   6  3  o 203.406 2.1329 191.553 83.400  83.400  428.896  12.265  399.260  12.265  0.07   0.64   0.12  -0.03  7.285080       4.265793 
1 1 1 4   6  4  o 241.176 2.5215 234.367 340.000 340.000 550.259  17.181  614.686  17.181  2.31   -0.84  -0.47 0.39   -13.35698      5.043025 
1 1 1 4   6  5  o 415.067 4.3913 404.492 197.200 197.200 1767.41  51.542  1684.66  51.542  -0.82  -0.25  -0.19 -0.13  9.968719       8.782576 
1 1 1 4   6  6  o 355.311 3.7594 346.000 275.100 275.100 1205.18  37.750  1323.96  37.750  0.16   -1.74  0.28  0.05   -16.71567      7.518841 
1 1 1 4   6  7  o 507.898 5.1379 495.407 77.000  77.000  2504.51  73.781  2665.53  73.781  0.47   2.04   0.60  -0.29  -15.85172      10.27577 
1 1 1 4   6  8  o 520.415 6.1949 507.411 20.900  20.900  2800.50  91.153  2630.65  91.153  0.95   0.36   -0.15 -0.13  16.31873       12.38986 
1 1 1 4   6  9  o 534.341 5.5365 521.027 226.700 226.700 2923.00  83.660  2798.11  83.660  -0.63  -0.67  0.02  -0.26  11.68677       11.07297 
1 1 1 4   6  10 o 564.547 5.8576 550.250 303.600 303.600 3395.28  93.396  2996.55  93.396  0.71   -1.07  0.02  0.06   35.31445       11.71522 
1 1 1 4   6  11 o 191.615 2.4048 183.597 137.300 137.300 378.834  13.029  355.879  13.029  -1.47  1.35   -0.15 1.93   5.989929       4.809665 
1 1 1 4   6  12 o 271.601 3.3550 262.602 266.800 266.800 749.936  25.771  726.313  25.771  -0.03  -0.53  0.34  -0.04  4.348907       6.710067 
1 1 1 4   6  13 o 237.365 2.3339 226.133 278.600 278.600 534.748  15.653  593.163  15.653  0.53   -3.53  1.38  0.43   -12.30476      4.667862 
1 1 1 4   6  14 o 214.338 2.0784 201.121 154.400 154.400 453.522  12.599  465.548  12.599  -0.38  0.18   -0.26 0.32   -2.805481      4.156756 
1 1 1 4   6  15 o 443.654 5.1533 432.703 191.600 191.600 1970.05  64.666  1972.34  64.666  -0.02  -0.00  -0.33 -0.14  -0.2581482     10.30664 
1 1 1 4   6  16 o 439.496 4.0148 428.323 55.400  55.400  2064.26  49.824  1806.59  49.824  1.89   2.74   0.14  -0.36  29.31342       8.029579 
1 1 1 4   6  17 o 102.410 1.6482 49.605  138.000 138.000 101.557  4.7724  108.286  4.7724  -0.43  0.39   -0.05 0.51   -3.285362      3.296452 
1 1 1 4   6  18 o 176.822 1.9768 163.507 307.500 307.500 298.562  9.8789  327.244  9.8789  1.15   -1.49  0.24  0.91   -8.110458      3.953655 
1 1 1 4   6  19 o 96.233  2.0448 70.003  67.100  67.100  81.895   5.5360  104.038  5.5360  0.57   1.35   0.20  -0.21  -11.50541      4.089652 
1 1 1 4   6  20 o 446.240 4.4923 435.477 205.800 205.800 2133.17  56.601  1860.86  56.601  -3.24  -1.57  -0.29 -0.37  30.51199       8.984624 
1 1 1 4   6  21 o 90.434  2.4834 69.768  264.100 264.100 85.617   6.3473  78.124   6.3473  -0.03  -0.32  0.11  -0.02  4.142624       4.966884 
1 1 1 4   6  22 o 336.561 4.6721 327.677 253.900 253.900 1194.25  44.431  1077.90  44.431  -0.73  -2.52  0.57  -0.36  17.28531       9.344105 
1 1 1 4   6  23 o 140.253 2.2893 130.295 213.100 213.100 184.358  9.0676  209.700  9.0676  -0.31  -0.20  -0.01 -0.02  -9.034210      4.578675 
1 1 1 4   6  24 o 155.964 2.3484 147.006 340.800 340.800 236.425  10.356  250.551  10.356  0.16   -0.06  -0.01 0.01   -4.528717      4.696736 
1 1 1 4   6  25 o 84.487  2.6394 75.858  295.600 295.600 67.434   6.2996  75.595   6.2996  0.36   -0.76  0.28  0.34   -4.829643      5.278859 
1 1 1 4   6  26 o 70.013  3.4807 34.041  267.300 267.300 41.472   6.8245  57.412   6.8245  -0.11  -2.36  0.84  -0.08  -11.38349      6.961304 
1 1 1 4   6  27 o 148.676 2.5961 139.216 98.900  98.900  242.581  10.881  201.109  10.881  -0.25  1.60   0.18  0.06   13.94724       5.192204 
1 1 1 4   6  28 o 118.441 2.4332 112.880 199.800 199.800 125.180  8.1131  156.630  8.1131  -3.07  -1.10  -0.62 -0.52  -13.27669      4.866483 
1 1 1 4   6  29 o 37.558  6.8621 3.6742  347.300 347.300 17.276   7.3972  12.313   7.3972  0.26   -0.06  -0.10 0.05   6.002834       13.72428 
1 1 1 4   6  30 o 73.979  4.2867 69.408  317.100 317.100 70.536   8.7335  41.377   8.7335  2.60   -2.42  -0.06 0.87   19.70784       8.573478 
1 1 1 4   6  31 o 50.238  5.8882 28.424  138.500 138.500 20.235   8.0176  32.261   8.0176  -0.36  0.32   -0.01 0.06   -12.72256      11.77644 
1 1 1 4   6  32 o 35.689  10.316 23.065  0.0000  0.0000  13.220   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   6  33 o 234.762 3.3133 228.760 11.900  11.900  495.280  21.905  613.684  21.905  3.31   0.70   -0.32 -0.14  -25.21776      6.626550 
1 1 1 4   6  34 o 69.207  7.8613 56.257  0.0000  0.0000  48.344   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   6  35 o 145.882 4.1095 142.327 14.600  14.600  203.877  16.942  224.255  16.942  0.73   0.19   -0.25 -0.14  -6.984467      8.219054 
1 1 1 4   6  36 o 216.341 3.6813 211.025 303.800 303.800 435.769  22.478  506.209  22.478  1.25   -1.86  0.17  0.42   -16.28003      7.362540 
1 1 1 4   6  37 o 99.272  7.8361 94.294  0.0000  0.0000  99.791   15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   6  38 f 183.878 4.0697 179.282 212.000 212.000 300.518  21.046  383.606  21.046  -1.50  -0.93  -0.07 -0.15  -22.59314      8.139385 
1 1 1 4   6  39 o 109.423 8.6139 105.825 0.0000  0.0000  122.221  18.851  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   6  40 o 46.830  16.651 42.844  0.0000  0.0000  22.001   19.662  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   6  41 o 143.964 7.9726 140.317 0.0000  0.0000  212.563  22.955  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   6  42 o 81.386  14.732 75.256  0.0000  0.0000  74.306   23.098  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   6  43 o 85.915  15.358 82.525  0.0000  0.0000  84.090   25.437  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   6  44 o 41.828  16.771 38.646  0.0000  0.0000  15.033   21.333  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   6  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   6  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   6  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   7  0  o 170.527 1.8208 156.907 305.300 305.300 295.460  8.7812  286.297  8.7812  0.43   -0.61  0.39  1.11   2.686676       3.641556 
1 1 1 4   7  1  o 657.651 10.210 640.938 310.500 310.500 3970.69  189.321 4756.85  189.321 1.20   -1.40  0.02  0.11   -59.77026      20.41902 
1 1 1 4   7  2  o 440.097 3.5891 428.680 40.100  40.100  1977.83  44.670  1899.51  44.670  0.67   0.57   -0.04 -0.24  8.897491       7.178220 
1 1 1 4   7  3  o 483.653 5.0622 472.275 118.300 118.300 2362.96  69.248  2323.06  69.248  -0.29  0.54   0.46  0.69   4.124542       10.12437 
1 1 1 4   7  4  o 199.053 2.2381 183.684 349.100 349.100 389.142  12.599  403.603  12.599  0.57   -0.11  -0.40 0.16   -3.632294      4.476232 
1 1 1 4   7  5  o 394.138 4.0798 384.354 176.900 176.900 1556.62  45.481  1553.23  45.481  -0.03  0.00   -0.18 0.02   0.4298401      8.159575 
1 1 1 4   7  6  o 295.651 3.2188 282.372 46.800  46.800  868.483  26.916  880.700  26.916  0.24   0.25   0.04  -0.62  -2.066193      6.437694 
1 1 1 4   7  7  o 855.085 15.019 833.428 0.0000  0.0000  7353.42  256.851 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   7  8  o 96.321  1.8935 29.271  348.100 348.100 97.309   5.1542  88.385   5.1542  1.01   -0.21  -0.70 0.31   4.632637       3.787059 
1 1 1 4   7  9  o 140.668 2.0394 124.713 49.500  49.500  201.873  8.1131  193.998  8.1131  0.04   0.04   0.00  -0.01  2.798950       4.078866 
1 1 1 4   7  10 o 478.859 4.7044 467.194 19.200  19.200  2405.68  63.664  2188.10  63.664  3.46   1.20   -0.69 -0.55  22.71802       9.408874 
1 1 1 4   7  11 o 171.975 2.2202 143.852 4.1000  4.1000  313.356  10.786  278.804  10.786  0.75   0.05   -0.09 -0.01  10.04573       4.440408 
1 1 1 4   7  12 o 276.996 2.8551 259.835 145.900 145.900 817.275  22.335  719.488  22.335  -0.61  0.42   -0.01 0.04   17.65131       5.710274 
1 1 1 4   7  13 o 198.928 2.0274 188.545 147.700 147.700 388.713  11.406  402.982  11.406  -0.54  0.34   -0.24 0.51   -3.586594      4.054869 
1 1 1 4   7  14 o 348.053 3.2722 338.066 173.800 173.800 1369.01  32.023  1064.77  32.023  -10.02 1.08   -1.26 0.28   43.70612       6.544395 
1 1 1 4   7  15 o 404.670 3.6941 394.262 357.800 357.800 1728.18  42.236  1551.80  42.236  2.76   -0.11  -0.44 0.03   21.79404       7.388172 
1 1 1 4   7  16 o 720.978 7.1240 702.884 322.000 322.000 5182.26  145.272 5246.07  145.272 0.23   -0.18  -0.07 0.27   -4.424988      14.24791 
1 1 1 4   7  17 o 308.617 2.8978 300.276 238.100 238.100 942.694  25.294  963.358  25.294  -0.08  -0.13  0.02  -0.04  -3.347900      5.795591 
1 1 1 4   7  18 o 105.072 1.5584 67.055  199.900 199.900 106.520  4.6292  114.395  4.6292  -0.27  -0.10  -0.07 -0.06  -3.747185      3.116842 
1 1 1 4   7  19 o 238.897 2.4440 232.176 27.000  27.000  562.762  16.513  579.323  16.513  0.70   0.35   -0.58 -0.80  -3.465988      4.887908 
1 1 1 4   7  20 o 337.597 3.1875 328.573 306.800 306.800 1206.13  30.400  1077.28  30.400  2.04   -2.73  0.21  0.73   19.08414       6.375053 
1 1 1 4   7  21 o 451.112 4.5034 440.265 212.100 212.100 2052.76  57.460  2026.32  57.460  -0.41  -0.26  -0.33 -0.68  2.930420       9.006823 
1 1 1 4   7  22 o 252.619 2.8226 240.857 320.900 320.900 678.350  20.140  600.369  20.140  1.81   -1.47  -0.07 0.34   15.43452       5.645172 
1 1 1 4   7  23 o 261.110 3.0017 254.334 77.200  77.200  720.490  22.144  645.898  22.144  0.37   1.64   0.21  -0.10  14.28377       6.003491 
1 1 1 4   7  24 o 118.416 2.2879 109.258 243.000 243.000 127.041  7.6359  154.292  7.6359  -1.22  -2.40  0.41  -0.57  -11.50627      4.575852 
1 1 1 4   7  25 o 69.038  3.1466 59.086  232.000 232.000 39.086   6.0610  57.269   6.0610  -2.01  -2.57  0.26  -1.04  -13.16867      6.293180 
1 1 1 4   7  26 o 31.556  6.8100 10.684  46.800  46.800  10.118   6.6336  10.070   6.6336  0.00   0.00   0.00  -0.07  0.6114960E-01  13.62001 
1 1 1 4   7  27 o 146.772 2.7142 140.078 352.000 352.000 223.158  11.263  208.507  11.263  0.33   -0.05  -0.07 0.02   4.991165       5.428491 
1 1 1 4   7  28 o 148.483 2.6724 142.753 108.300 108.300 196.098  11.167  247.068  11.167  -0.79  2.38   0.26  0.20   -17.16331      5.344882 
1 1 1 4   7  29 o 205.895 2.9428 200.591 68.200  68.200  387.472  17.085  464.069  17.085  0.85   2.13   0.19  -0.18  -18.60107      5.885597 
1 1 1 4   7  30 o 123.938 3.3494 118.149 229.800 229.800 156.726  11.740  151.476  11.740  -0.16  -0.19  0.05  -0.27  2.117851       6.698864 
1 1 1 4   7  31 o 161.150 2.7071 156.241 10.300  10.300  241.150  12.313  280.093  12.313  0.61   0.11   -0.04 -0.01  -12.08279      5.414111 
1 1 1 4   7  32 o 234.285 3.4319 228.002 354.300 354.300 501.103  22.669  602.803  22.669  4.28   -0.42  -0.77 0.15   -21.70432      6.863885 
1 1 1 4   7  33 o 66.701  7.4769 60.759  0.0000  0.0000  44.861   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   7  34 o 127.860 3.8839 122.237 349.300 349.300 146.895  13.983  182.592  13.983  1.75   -0.33  -0.35 0.14   -13.95963      7.767783 
1 1 1 4   7  35 o 172.398 3.9380 168.013 161.200 161.200 284.483  19.185  313.643  19.185  -0.32  0.11   -0.03 0.02   -8.457016      7.876057 
1 1 1 4   7  36 o 137.103 3.8650 133.707 10.100  10.100  192.996  14.985  185.217  14.985  0.21   0.04   -0.14 -0.05  2.836929       7.729929 
1 1 1 4   7  37 o 52.864  14.028 47.992  0.0000  0.0000  30.257   15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   7  38 o 122.938 6.6381 119.826 0.0000  0.0000  152.956  16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   7  39 o 81.968  8.4132 75.740  0.0000  0.0000  68.723   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   7  40 o 95.225  10.299 92.226  0.0000  0.0000  94.351   19.615  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   7  41 o 82.191  12.658 79.224  0.0000  0.0000  72.254   20.808  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   7  42 o 103.973 12.760 98.815  0.0000  0.0000  116.876  26.535  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   7  43 o 74.981  11.966 71.569  0.0000  0.0000  60.991   17.944  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   7  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   7  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   7  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   7  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   8  0  o 232.311 2.4925 221.513 283.300 283.300 489.649  16.322  592.494  16.322  1.27   -5.37  1.00  0.50   -22.13525      4.984915 
1 1 1 4   8  1  o 130.060 1.5180 100.230 338.600 338.600 167.082  5.5837  171.282  5.5837  0.19   -0.07  -0.16 0.15   -1.614532      3.035913 
1 1 1 4   8  2  o 432.696 4.3170 421.715 151.000 151.000 1894.69  52.831  1853.32  52.831  -0.35  0.19   -0.11 0.18   4.781281       8.633906 
1 1 1 4   8  3  o 188.162 2.0868 178.529 155.100 155.100 386.947  11.072  322.758  11.072  -4.22  1.96   -0.77 0.91   17.05679       4.173655 
1 1 1 4   8  4  o 308.419 4.4978 299.851 216.600 216.600 972.283  39.229  932.242  39.229  -0.23  -0.17  -0.02 -0.06  6.491272       8.995513 
1 1 1 4   8  5  o 189.994 2.4799 175.823 76.000  76.000  343.995  13.315  378.595  13.315  0.20   0.82   0.14  -0.07  -9.105530      4.959754 
1 1 1 4   8  6  o 183.166 3.0135 175.859 168.800 168.800 324.905  15.606  346.572  15.606  -1.46  0.29   -1.21 0.50   -5.914505      6.026915 
1 1 1 4   8  7  o 262.858 3.5682 252.352 141.700 141.700 647.377  26.487  736.860  26.487  -3.50  2.76   -0.39 1.63   -17.02112      7.136377 
1 1 1 4   8  8  o 197.605 3.0569 189.749 352.300 352.300 391.862  17.085  389.476  17.085  0.19   -0.03  -1.99 0.55   0.6037903      6.113787 
1 1 1 4   8  9  o 569.797 6.6655 555.376 7.4000  7.4000  3411.41  107.331 3101.30  107.331 1.01   0.13   -0.08 -0.02  27.21246       13.33101 
1 1 1 4   8  10 o 521.217 6.0498 508.023 238.600 238.600 2897.71  89.053  2552.14  89.053  -0.65  -1.07  0.03  -0.06  33.15027       12.09969 
1 1 1 4   8  11 o 375.839 3.7868 367.996 124.300 124.300 1541.87  40.136  1291.03  40.136  -5.01  7.36   0.73  1.85   33.37045       7.573587 
1 1 1 4   8  12 o 636.016 5.5792 619.466 203.500 203.500 4260.47  100.268 3848.80  100.268 -4.05  -1.76  -0.57 -0.61  32.36298       11.15842 
1 1 1 4   8  13 o 354.332 3.3649 343.487 118.000 118.000 1318.33  33.693  1195.78  33.693  -1.98  3.72   0.83  1.23   17.29391       6.729852 
1 1 1 4   8  14 o 419.280 3.8231 408.646 219.700 219.700 1761.35  45.338  1757.77  45.338  -0.02  -0.02  -0.03 -0.13  0.4268494      7.646142 
1 1 1 4   8  15 o 352.012 3.2845 343.183 334.000 334.000 1276.52  32.691  1204.13  32.691  0.95   -0.47  -0.16 0.20   10.28336       6.568923 
1 1 1 4   8  16 o 282.281 2.7159 275.433 37.200  37.200  834.360  21.667  761.056  21.667  1.16   0.88   -0.07 -0.26  12.98425       5.431774 
1 1 1 4   8  17 o 333.805 3.1764 323.619 289.300 289.300 1230.38  29.875  1005.74  29.875  2.67   -7.64  1.07  0.86   33.64798       6.352716 
1 1 1 4   8  18 o 357.504 3.3414 348.449 83.300  83.300  1357.66  33.741  1203.41  33.741  0.22   1.87   0.18  -0.04  21.57239       6.682741 
1 1 1 4   8  19 f 474.129 4.3658 461.849 261.800 261.800 2461.13  58.367  2053.09  58.367  -0.91  -6.26  0.55  -0.16  43.03061       8.731617 
1 1 1 4   8  20 o 146.242 1.8230 134.031 291.500 291.500 213.184  7.5404  214.711  7.5404  0.01   -0.02  0.01  0.01   -0.5221252     3.645942 
1 1 1 4   8  21 o 187.267 2.1465 178.186 26.300  26.300  368.812  11.358  333.448  11.358  0.60   0.30   -0.04 -0.05  9.442017       4.292921 
1 1 1 4   8  22 o 148.446 1.9096 140.629 173.600 173.600 219.006  8.0176  221.965  8.0176  -0.13  0.02   -0.20 0.05   -0.9966278     3.819189 
1 1 1 4   8  23 f 84.833  2.4340 75.636  237.400 237.400 65.668   5.8223  78.697   5.8223  -1.02  -1.59  0.34  -0.74  -7.678986      4.868008 
1 1 1 4   8  24 o 222.605 2.7141 217.063 256.600 256.600 485.306  17.085  507.259  17.085  -0.11  -0.47  0.13  -0.07  -4.930923      5.428134 
1 1 1 4   8  25 o 144.723 2.2164 139.433 114.100 114.100 217.669  9.0676  201.825  9.0676  -0.31  0.69   0.16  0.17   5.474060       4.432750 
1 1 1 4   8  26 o 161.884 2.3351 154.723 327.700 327.700 256.946  10.690  267.875  10.690  0.50   -0.31  -0.17 0.35   -3.375504      4.670226 
1 1 1 4   8  27 o 182.370 2.7526 177.419 205.600 205.600 356.213  14.174  310.970  14.174  -1.61  -0.77  -0.21 -0.26  12.40402       5.505275 
1 1 1 4   8  28 o 108.359 2.9974 103.277 58.600  58.600  96.832   9.0676  140.595  9.0676  1.30   2.13   0.12  -0.23  -20.19353      5.994813 
1 1 1 4   8  29 o 59.465  4.4398 54.026  243.400 243.400 44.717   7.3018  27.441   7.3018  -0.33  -0.65  0.04  -0.06  14.52618       8.879586 
1 1 1 4   8  30 o 68.361  4.9953 53.245  275.900 275.900 55.742   9.5448  39.134   9.5448  0.12   -1.18  0.31  0.06   12.14729       9.990658 
1 1 1 4   8  31 o 173.063 3.0323 168.678 264.600 264.600 296.462  14.842  304.193  14.842  -0.01  -0.08  0.02  -0.00  -2.233673      6.064653 
1 1 1 4   8  32 o 52.303  9.3727 44.955  0.0000  0.0000  28.539   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   8  33 o 107.943 3.8075 99.737  267.400 267.400 107.952  11.597  126.517  11.597  -0.02  -0.51  0.08  -0.01  -8.599289      7.614966 
1 1 1 4   8  34 o 131.049 3.4540 127.576 73.000  73.000  181.399  12.790  163.789  12.790  0.23   0.76   0.26  -0.17  6.718948       6.908003 
1 1 1 4   8  35 o 116.115 4.4665 111.470 359.300 359.300 155.915  14.556  117.210  14.556  0.73   -0.01  -0.06 0.00   16.66635       8.932900 
1 1 1 4   8  36 o 115.715 4.2412 112.613 231.500 231.500 108.095  13.649  164.839  13.649  -1.87  -2.35  0.10  -0.41  -24.51874      8.482488 
1 1 1 4   8  37 o 71.287  10.410 64.478  0.0000  0.0000  52.306   14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   8  38 o 151.432 6.3661 147.599 0.0000  0.0000  232.225  19.281  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   8  39 o 34.630  14.968 26.714  0.0000  0.0000  0.7159   18.994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   8  40 o 91.616  11.747 87.131  0.0000  0.0000  88.910   21.524  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   8  41 o 29.236  13.809 24.595  0.0000  0.0000  -20.0441 21.476  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   8  42 o 72.040  12.850 69.691  0.0000  0.0000  57.985   17.849  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   8  43 o 173.892 9.5096 169.490 0.0000  0.0000  319.608  33.073  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   8  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   8  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   8  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   9  0  o 279.732 3.1971 271.614 31.100  31.100  772.939  25.294  792.983  25.294  0.12   0.07   -0.02 -0.03  -3.582733      6.394152 
1 1 1 4   9  1  o 400.448 4.1047 390.328 133.800 133.800 1639.61  46.483  1570.84  46.483  -0.19  0.19   0.00  0.03   8.586670       8.209375 
1 1 1 4   9  2  o 624.793 6.6451 608.970 182.600 182.600 3751.54  117.354 4077.78  117.354 -1.85  -0.08  -0.29 -0.03  -26.10803      13.29014 
1 1 1 4   9  3  o 274.978 2.8015 269.246 196.600 196.600 713.857  21.762  800.285  21.762  -4.02  -1.20  -1.28 -0.84  -15.71548      5.603003 
1 1 1 4   9  4  o 535.152 6.1924 521.617 322.500 322.500 2875.09  93.730  2864.73  93.730  0.07   -0.05  -0.10 0.39   0.9675293      12.38476 
1 1 1 4   9  5  o 518.570 9.2035 505.247 348.300 348.300 2806.80  134.916 2598.77  134.916 1.26   -0.26  -0.37 0.16   20.05798       18.40707 
1 1 1 4   9  6  o 104.336 2.3978 81.106  275.700 275.700 116.590  7.0632  101.461  7.0632  0.16   -1.56  0.89  0.18   7.249931       4.795542 
1 1 1 4   9  7  o 406.826 6.0901 396.503 195.000 195.000 1742.26  70.011  1576.76  70.011  -0.32  -0.09  -0.01 -0.01  20.34128       12.18012 
1 1 1 4   9  8  o 169.719 2.4378 158.532 154.500 154.500 301.998  11.692  274.604  11.692  -0.66  0.32   -0.10 0.13   8.070297       4.875587 
1 1 1 4   9  9  o 303.883 3.9503 293.972 154.800 154.800 993.568  33.884  857.411  33.884  -5.69  2.68   -1.47 1.78   22.40283       7.900593 
1 1 1 4   9  10 o 589.692 6.7980 574.504 114.200 114.200 3592.38  113.345 3382.35  113.345 -0.55  1.23   0.23  0.26   17.80878       13.59594 
1 1 1 4   9  11 o 220.590 3.0853 202.883 165.800 165.800 549.686  19.137  427.894  19.137  -6.53  1.65   -1.21 0.65   27.60596       6.170695 
1 1 1 4   9  12 o 62.430  1.5525 22.260  136.400 136.400 44.765   2.7203  33.598   2.7203  -0.64  0.61   -0.01 0.16   8.943962       3.104910 
1 1 1 4   9  13 o 261.830 2.5632 247.475 125.800 125.800 638.071  18.946  735.428  18.946  -2.43  3.36   0.32  0.95   -18.59167      5.126434 
1 1 1 4   9  14 o 321.354 3.0246 313.187 283.700 283.700 1049.93  27.489  1017.14  27.489  0.05   -0.22  0.04  0.02   5.101288       6.049265 
1 1 1 4   9  15 o 208.336 2.1196 203.484 153.600 153.600 397.828  12.456  472.182  12.456  -6.61  3.28   -1.87 2.46   -17.84476      4.239295 
1 1 1 4   9  16 o 73.050  1.9323 52.816  205.400 205.400 38.895   3.8657  70.154   3.8657  -1.95  -0.93  -0.11 -0.14  -21.39580      3.864654 
1 1 1 4   9  17 o 108.325 1.6142 89.292  356.300 356.300 132.864  4.9156  102.845  4.9156  3.17   -0.20  -0.53 0.07   13.85577       3.228485 
1 1 1 4   9  18 o 166.208 1.9413 155.157 13.600  13.600  292.071  9.1153  261.098  9.1153  1.39   0.34   -0.24 -0.12  9.317490       3.882532 
1 1 1 4   9  19 f 269.014 2.6664 262.383 170.100 170.100 744.018  20.283  704.980  20.283  -1.88  0.33   -0.95 0.34   7.255798       5.332794 
1 1 1 4   9  20 o 146.359 1.8156 138.458 284.500 284.500 234.277  7.4927  195.239  7.4927  0.54   -2.10  0.25  0.14   13.33650       3.631251 
1 1 1 4   9  21 o 193.655 2.1453 186.312 337.500 337.500 357.263  11.740  393.771  11.740  3.21   -1.33  -1.16 1.16   -9.426285      4.290565 
1 1 1 4   9  22 o 126.758 1.8238 121.588 202.200 202.200 163.503  6.5382  158.062  6.5382  -0.22  -0.09  -0.10 -0.09  2.146019       3.647659 
1 1 1 4   9  23 o 206.929 2.3159 202.363 96.500  96.500  434.623  13.554  422.788  13.554  -0.09  0.82   1.05  0.24   2.859818       4.631818 
1 1 1 4   9  24 o 190.790 2.4517 185.869 323.000 323.000 347.718  13.220  381.650  13.220  1.07   -0.80  -0.08 0.29   -8.892471      4.903449 
1 1 1 4   9  25 o 135.362 1.8709 128.917 227.000 227.000 176.054  7.1586  190.849  7.1586  -0.66  -0.71  0.03  -0.37  -5.464783      3.741823 
1 1 1 4   9  26 o 205.405 2.4482 200.138 249.300 249.300 429.660  14.222  415.534  14.222  -0.11  -0.28  0.08  -0.07  3.438644       4.896365 
1 1 1 4   9  27 o 134.597 2.2401 129.161 279.400 279.400 200.298  8.4949  163.455  8.4949  0.55   -3.32  0.76  0.26   13.68639       4.480138 
1 1 1 4   9  28 o 58.388  3.7491 45.547  111.600 111.600 30.162   6.1564  38.561   6.1564  -0.36  0.90   0.30  0.28   -7.192753      7.498254 
1 1 1 4   9  29 o 209.084 2.9394 203.723 271.300 271.300 480.868  17.324  397.637  17.324  0.08   -3.55  0.54  0.03   19.90364       5.878738 
1 1 1 4   9  30 o 85.870  3.1514 80.265  216.900 216.900 68.198   7.6359  79.938   7.6359  -0.33  -0.25  -0.02 -0.07  -6.835999      6.302804 
1 1 1 4   9  31 o 162.514 3.0232 158.494 230.500 230.500 254.035  13.888  275.893  13.888  -0.38  -0.46  0.03  -0.14  -6.724854      6.046494 
1 1 1 4   9  32 o 50.442  7.6163 33.687  0.0000  0.0000  25.676   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   9  33 o 103.353 3.1526 98.842  235.000 235.000 89.721   9.1153  126.230  9.1153  -1.26  -1.80  0.11  -0.29  -17.66228      6.305158 
1 1 1 4   9  34 o 250.607 3.3625 244.324 308.500 308.500 601.705  23.814  660.740  23.814  0.78   -0.98  0.05  0.24   -11.77834      6.724968 
1 1 1 4   9  35 o 86.423  4.3002 80.410  287.400 287.400 90.914   10.356  61.182   10.356  0.12   -0.38  0.01  0.01   17.20155       8.600374 
1 1 1 4   9  36 o 109.664 3.8011 103.870 259.900 259.900 123.939  11.788  118.499  11.788  -0.03  -0.15  0.08  -0.03  2.480553       7.602192 
1 1 1 4   9  37 o 121.634 3.9871 118.578 43.000  43.000  110.672  13.315  193.855  13.315  2.17   2.03   -0.01 -0.20  -34.19405      7.974202 
1 1 1 4   9  38 o 83.241  6.8226 77.552  0.0000  0.0000  70.488   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   9  39 o 154.230 5.2449 150.326 0.0000  0.0000  240.673  16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   9  40 o 67.581  11.158 63.591  0.0000  0.0000  48.488   15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   9  41 o 85.414  9.4706 83.085  0.0000  0.0000  76.549   16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   9  42 o 64.476  15.154 61.208  0.0000  0.0000  49.013   19.233  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   9  43 o 27.929  12.668 22.945  0.0000  0.0000  -5.1542  15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   9  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   9  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   10 0  o 78.291  1.2069 66.394  10.300  10.300  61.946   2.6725  60.657   2.6725  0.48   0.09   -4.67 -1.75  0.8229294      2.413882 
1 1 1 4   10 1  o 231.480 2.4565 223.250 182.000 182.000 533.030  16.083  538.996  16.083  -0.36  -0.01  -1.54 -0.11  -1.288574      4.912961 
1 1 1 4   10 2  o 461.274 3.9315 448.448 350.000 350.000 2273.72  51.208  1990.09  51.208  6.59   -1.16  -1.29 0.47   30.74359       7.862978 
1 1 1 4   10 3  o 170.425 1.6268 153.972 301.000 301.000 270.261  7.8267  311.447  7.8267  1.08   -1.80  0.23  0.44   -12.08330      3.253510 
1 1 1 4   10 4  o 443.649 7.5913 432.513 219.100 219.100 1977.54  95.257  1971.91  95.257  -0.02  -0.02  -0.03 -0.13  0.6346741      15.18251 
1 1 1 4   10 5  o 208.560 5.0648 172.535 355.700 355.700 430.519  29.875  440.780  29.875  0.38   -0.03  -0.92 0.14   -2.459885      10.12951 
1 1 1 4   10 6  o 318.215 6.8627 305.415 173.300 173.300 1100.28  61.612  934.247  61.612  -2.11  0.25   -0.39 0.09   26.08801       13.72534 
1 1 1 4   10 7  o 278.593 5.7113 266.833 198.500 198.500 778.475  45.004  777.139  45.004  -0.02  -0.01  -0.16 -0.12  0.2398376      11.42257 
1 1 1 4   10 8  o 495.541 9.0283 482.910 143.500 143.500 2524.79  126.517 2414.84  126.517 -0.32  0.24   -0.04 0.12   11.09457       18.05653 
1 1 1 4   10 9  o 458.272 8.6164 446.677 222.400 222.400 2078.05  111.674 2145.53  111.674 -0.08  -0.07  -0.00 -0.02  -7.362671      17.23286 
1 1 1 4   10 10 o 265.303 3.1435 254.855 197.400 197.400 731.610  23.576  677.730  23.576  -0.70  -0.22  -0.10 -0.07  10.15454       6.287036 
1 1 1 4   10 11 o 152.563 1.9473 70.406  43.800  43.800  240.529  8.3994  225.258  8.3994  0.87   0.84   -0.04 -1.01  5.005035       3.894580 
1 1 1 4   10 12 o 390.914 4.0703 380.667 98.700  98.700  1520.63  45.004  1540.10  45.004  -0.04  0.29   0.39  0.12   -2.490509      8.140660 
1 1 1 4   10 13 o 395.713 3.6259 386.396 195.800 195.800 1515.33  40.565  1621.09  40.565  -2.58  -0.73  -0.92 -0.56  -13.36282      7.251826 
1 1 1 4   10 14 o 337.289 3.1516 328.149 146.600 146.600 1134.73  30.066  1142.90  30.066  -0.23  0.15   -0.35 0.82   -1.209808      6.303224 
1 1 1 4   10 15 o 259.562 2.5575 252.422 326.400 326.400 711.041  18.756  638.357  18.756  3.28   -2.18  -0.43 1.03   14.00124       5.115022 
1 1 1 4   10 16 o 153.150 1.7537 145.662 57.300  57.300  247.402  7.5881  222.203  7.5881  0.85   1.32   0.16  -0.35  8.226700       3.507305 
1 1 1 4   10 17 o 82.924  1.7296 78.716  42.300  42.300  68.102   4.0565  69.486   4.0565  0.31   0.28   -0.24 -2.56  -0.8345032     3.459226 
1 1 1 4   10 18 o 200.034 2.0919 195.444 134.500 134.500 403.316  11.836  397.494  11.836  -0.40  0.41   0.03  1.82   1.455338       4.183879 
1 1 1 4   10 19 o 32.845  3.4026 19.728  185.300 185.300 11.883   3.1498  9.7834   3.1498  -1.14  -0.11  -2.41 -0.45  3.196592       6.805141 
1 1 1 4   10 20 o 307.341 2.9393 299.790 135.000 135.000 987.841  25.532  905.135  25.532  -1.52  1.52   -0.00 0.41   13.45505       5.878521 
1 1 1 4   10 21 o 142.789 1.9271 136.117 301.300 301.300 196.671  7.7790  211.561  7.7790  0.74   -1.22  0.39  0.75   -5.213943      3.854175 
1 1 1 4   10 22 o 87.743  1.9230 79.720  354.800 354.800 77.218   4.7724  76.883   4.7724  0.05   -0.00  -0.66 0.12   0.1903687      3.846025 
1 1 1 4   10 23 o 157.480 2.0124 153.554 26.100  26.100  275.797  8.9244  222.108  8.9244  4.64   2.28   -0.70 -0.90  17.04648       4.024832 
1 1 1 4   10 24 o 223.173 2.3974 217.254 151.100 151.100 484.495  15.129  513.273  15.129  -1.16  0.64   -0.32 0.50   -6.447357      4.794859 
1 1 1 4   10 25 o 163.555 2.0015 159.473 137.700 137.700 264.105  9.2585  271.502  9.2585  -0.42  0.38   -0.08 0.79   -2.261383      4.003062 
1 1 1 4   10 26 f 119.661 2.1208 115.135 67.100  67.100  131.528  7.1586  155.724  7.1586  0.51   1.21   0.15  -0.16  -10.11024      4.241530 
1 1 1 4   10 27 o 169.027 2.3360 165.029 95.400  95.400  282.383  11.167  289.971  11.167  -0.04  0.43   0.50  0.10   -2.244644      4.672087 
1 1 1 4   10 28 o 251.531 2.7303 245.182 205.100 205.100 638.500  19.424  629.624  19.424  -0.13  -0.06  -0.07 -0.08  1.764526       5.460515 
1 1 1 4   10 29 o 144.722 2.3721 139.923 257.100 257.100 193.807  9.6880  226.403  9.6880  -0.23  -1.01  0.11  -0.05  -11.26144      4.744286 
1 1 1 4   10 30 o 114.327 2.3029 108.574 301.700 301.700 127.519  7.4450  134.391  7.4450  0.10   -0.16  0.02  0.05   -3.005508      4.605848 
1 1 1 4   10 31 o 117.742 2.5346 114.424 94.800  94.800  155.246  8.3994  123.510  8.3994  -0.25  2.99   0.82  0.14   13.47710       5.069173 
1 1 1 4   10 32 o 112.331 2.9311 107.471 140.600 140.600 132.148  9.3062  121.124  9.3062  -0.24  0.20   -0.02 0.08   4.907021       5.862282 
1 1 1 4   10 33 o 71.393  3.8718 64.018  322.800 322.800 42.856   7.7313  60.466   7.7313  0.65   -0.50  -0.03 0.11   -12.33321      7.743660 
1 1 1 4   10 34 o 176.882 3.4180 172.403 34.300  34.300  299.755  17.085  329.869  17.085  0.12   0.08   -0.00 -0.01  -8.512405      6.835938 
1 1 1 4   10 35 o 41.461  10.235 23.552  0.0000  0.0000  18.374   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   10 36 o 41.855  11.769 35.934  0.0000  0.0000  18.851   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   10 37 o 79.357  7.1264 76.752  0.0000  0.0000  64.189   11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   10 38 o 111.190 5.0432 108.315 0.0000  0.0000  124.989  11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   10 39 o 76.135  9.0264 72.956  0.0000  0.0000  60.323   13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   10 40 o 29.334  12.869 25.340  0.0000  0.0000  -0.9068  14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   10 41 o 58.249  10.971 54.125  0.0000  0.0000  37.416   12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   10 42 o 31.777  13.877 22.533  0.0000  0.0000  0.9545   16.656  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   10 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   10 44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   11 0  o 454.201 4.7581 443.145 32.800  32.800  2152.93  61.087  1981.98  61.087  1.65   1.06   -0.16 -0.36  18.81854       9.516216 
1 1 1 4   11 1  o 260.761 2.8859 250.473 164.100 164.100 681.977  21.285  678.827  21.285  -0.11  0.03   -0.64 0.40   0.6039734      5.771857 
1 1 1 4   11 2  f 538.156 4.5451 524.618 327.200 327.200 2803.03  69.152  3000.27  69.152  1.61   -1.04  -0.16 0.34   -18.32587      9.090159 
1 1 1 4   11 3  o 542.168 5.1918 528.188 162.000 162.000 3161.05  79.461  2738.12  79.461  -3.76  1.22   -0.34 0.24   39.00372       10.38356 
1 1 1 4   11 4  o 483.312 7.9829 470.646 198.100 198.100 2502.46  108.954 2198.74  108.954 -2.58  -0.84  -0.46 -0.34  31.42029       15.96575 
1 1 1 4   11 5  o 495.977 13.149 483.424 0.0000  0.0000  2477.98  130.430 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   11 6  o 235.602 5.4403 226.359 230.600 230.600 583.331  36.223  530.310  36.223  -0.75  -0.91  0.09  -0.47  11.25233       10.88069 
1 1 1 4   11 7  o 76.882  4.6019 57.759  198.500 198.500 53.833   9.9743  64.857   9.9743  -0.47  -0.16  -0.13 -0.10  -7.169632      9.203725 
1 1 1 4   11 8  o 131.264 4.2706 108.034 13.800  13.800  213.422  15.558  136.061  15.558  2.90   0.71   -0.29 -0.15  29.46757       8.541203 
1 1 1 4   11 9  o 254.690 3.7871 247.937 80.600  80.600  737.003  27.107  567.583  27.107  0.75   4.54   0.51  -0.17  33.26013       7.574230 
1 1 1 4   11 10 o 177.450 2.8630 172.831 203.100 203.100 306.007  14.365  324.428  14.365  -1.87  -0.80  -1.67 -1.75  -5.190598      5.726003 
1 1 1 4   11 11 o 113.968 3.5879 89.821  55.500  55.500  151.810  11.454  110.004  11.454  0.19   0.28   0.00  -0.01  18.34121       7.175840 
1 1 1 4   11 12 o 74.819  1.9470 64.495  332.700 332.700 61.850   4.1043  50.444   4.1043  1.86   -0.96  -0.49 0.70   7.622437       3.894042 
1 1 1 4   11 13 o 269.968 2.8781 261.750 281.600 281.600 798.901  21.905  663.365  21.905  1.56   -7.57  1.38  0.59   25.10233       5.756149 
1 1 1 4   11 14 o 96.183  1.7092 82.588  218.900 218.900 102.893  4.6292  82.754   4.6292  -2.59  -2.10  -0.22 -1.03  10.46942       3.418433 
1 1 1 4   11 15 o 113.749 1.5761 104.550 254.200 254.200 139.975  5.0588  119.310  5.0588  -0.69  -2.43  0.66  -0.41  9.083389       3.152244 
1 1 1 4   11 16 o 178.862 2.0014 174.605 334.000 334.000 305.911  10.118  334.641  10.118  3.30   -1.61  -1.49 1.90   -8.031311      4.002847 
1 1 1 4   11 17 o 272.869 2.6101 266.719 144.400 144.400 764.492  20.140  726.599  20.140  -1.62  1.16   -0.38 1.12   6.943420       5.220192 
1 1 1 4   11 18 o 200.721 2.2031 195.735 290.700 290.700 392.197  12.504  414.484  12.504  0.55   -1.45  0.73  0.64   -5.551758      4.406117 
1 1 1 4   11 19 o 47.657  2.3723 33.471  303.600 303.600 22.430   3.1975  23.051   3.1975  0.09   -0.13  0.30  0.71   -0.6509209     4.744655 
1 1 1 4   11 20 o 55.036  2.2611 44.708  345.700 345.700 38.466   3.4361  23.146   3.4361  3.65   -0.93  -0.81 0.44   13.91773       4.522251 
1 1 1 4   11 21 o 184.826 2.1009 179.870 188.000 188.000 328.580  10.977  355.592  10.977  -1.61  -0.23  -0.61 -0.17  -7.307358      4.201862 
1 1 1 4   11 22 o 114.526 2.0174 110.863 134.400 134.400 107.045  6.4428  158.014  6.4428  -5.32  5.43   0.03  1.45   -22.25237      4.034706 
1 1 1 4   11 23 o 99.858  2.3451 95.102  177.800 177.800 82.181   6.5382  119.262  6.5382  -5.75  0.22   -1.32 0.10   -18.56723      4.690299 
1 1 1 4   11 24 o 96.926  2.0781 78.793  243.500 243.500 102.845  5.6792  85.665   5.6792  -0.63  -1.25  0.19  -0.25  8.862793       4.156164 
1 1 1 4   11 25 o 157.736 2.0651 153.248 334.000 334.000 255.896  9.2107  242.438  9.2107  0.36   -0.18  -0.07 0.09   4.266052       4.130179 
1 1 1 4   11 26 o 139.450 2.2146 133.646 11.400  11.400  190.753  8.7335  198.771  8.7335  0.54   0.11   -0.44 -0.18  -2.874741      4.429189 
1 1 1 4   11 27 o 198.770 2.7739 193.652 202.800 202.800 428.085  15.558  365.137  15.558  -2.44  -1.03  -0.31 -0.32  15.83443       5.547837 
1 1 1 4   11 28 o 183.632 2.4724 179.035 305.700 305.700 328.533  12.838  347.288  12.838  0.25   -0.35  0.03  0.10   -5.106842      4.944844 
1 1 1 4   11 29 o 92.204  2.5551 86.974  354.100 354.100 64.189   6.4905  109.145  6.4905  4.50   -0.46  -0.50 0.10   -24.37865      5.110130 
1 1 1 4   11 30 o 101.270 2.6871 97.014  75.500  75.500  109.861  7.6836  96.021   7.6836  0.28   1.10   0.43  -0.24  6.833214       5.374149 
1 1 1 4   11 31 o 59.991  4.1433 46.251  104.300 104.300 41.997   6.9677  30.877   6.9677  -0.11  0.41   0.05  0.03   9.267754       8.286615 
1 1 1 4   11 32 o 116.095 2.6914 112.561 251.500 251.500 128.426  8.8290  142.170  8.8290  -0.21  -0.63  0.18  -0.13  -5.919495      5.382734 
1 1 1 4   11 33 o 48.162  8.9066 41.941  0.0000  0.0000  24.387   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   11 34 o 163.820 2.9341 159.625 111.600 111.600 235.327  13.506  306.389  13.506  -0.60  1.51   0.08  0.07   -21.68886      5.868137 
1 1 1 4   11 35 o 85.167  3.7456 80.313  304.600 304.600 75.404   9.0199  71.109   9.0199  0.17   -0.25  0.12  0.32   2.521622       7.491291 
1 1 1 4   11 36 o 57.452  7.9330 51.807  0.0000  0.0000  33.836   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   11 37 o 44.491  11.207 4.7477  0.0000  0.0000  21.667   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   11 38 o 39.043  13.177 35.330  0.0000  0.0000  15.988   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   11 39 f 148.204 6.7462 144.451 0.0000  0.0000  225.496  19.996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   11 40 o 29.226  12.706 24.127  0.0000  0.0000  0.4772   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   11 41 o 105.971 7.0930 103.286 0.0000  0.0000  116.113  15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   11 42 o 39.149  15.193 28.696  0.0000  0.0000  15.176   17.038  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   11 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   12 0  o 291.399 3.1967 283.031 7.7000  7.7000  865.285  26.344  834.885  26.344  0.38   0.05   -0.09 -0.03  5.216278       6.393318 
1 1 1 4   12 1  o 78.527  1.5901 59.287  326.700 326.700 60.896   3.5316  62.471   3.5316  0.16   -0.10  -0.14 0.32   -1.002769      3.180256 
1 1 1 4   12 2  o 436.316 5.2716 424.998 285.200 285.200 2035.24  64.952  1787.22  64.952  0.92   -3.37  0.46  0.27   28.42230       10.54317 
1 1 1 4   12 3  o 397.248 3.8909 387.504 137.800 137.800 1601.38  43.715  1559.96  43.715  -0.51  0.46   -0.04 0.39   5.213928       7.781873 
1 1 1 4   12 4  o 395.795 7.5742 385.654 263.000 263.000 1627.06  84.758  1526.26  84.758  -0.08  -0.64  0.16  -0.04  12.73303       15.14831 
1 1 1 4   12 5  o 455.929 8.4694 444.376 97.700  97.700  2146.82  109.193 2043.88  109.193 -0.02  0.17   0.02  0.00   11.28912       16.93875 
1 1 1 4   12 6  o 257.613 6.1381 251.268 63.600  63.600  816.702  43.954  531.264  43.954  1.57   3.16   0.11  -0.15  55.40042       12.27611 
1 1 1 4   12 7  o 219.287 6.6378 213.734 0.0000  0.0000  482.061  29.112  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   12 8  o 184.243 2.8743 178.250 65.400  65.400  394.774  14.842  288.922  14.842  3.63   7.92   0.95  -1.10  28.72618       5.748508 
1 1 1 4   12 9  o 274.089 3.7586 267.006 332.400 332.400 815.843  29.064  691.999  29.064  3.71   -1.94  -0.42 0.61   22.59192       7.517177 
1 1 1 4   12 10 o 51.423  3.9773 31.636  207.700 207.700 28.348   5.7746  24.721   5.7746  -0.24  -0.13  -0.08 -0.12  3.526653       7.954546 
1 1 1 4   12 11 f 45.523  3.4897 23.404  267.500 267.500 22.144   4.4861  19.424   4.4861  -0.01  -0.34  0.25  -0.02  2.987770       6.979377 
1 1 1 4   12 12 o 169.668 2.9016 162.774 226.400 226.400 335.978  13.792  244.156  13.792  -6.53  -6.86  0.10  -1.95  27.05908       5.803202 
1 1 1 4   12 13 o 190.996 4.0035 184.829 183.400 183.400 377.832  21.619  353.826  21.619  -0.29  -0.02  -0.05 -0.01  6.284225       8.007064 
1 1 1 4   12 14 o 274.424 3.2984 267.420 173.400 173.400 790.549  25.580  719.297  25.580  -1.06  0.12   -0.12 0.03   12.98209       6.596734 
1 1 1 4   12 15 o 151.047 1.9249 143.654 289.000 289.000 212.563  8.2085  244.634  8.2085  0.60   -1.75  0.27  0.21   -10.61607      3.849842 
1 1 1 4   12 16 o 187.114 2.2172 183.286 258.300 258.300 317.174  11.692  385.467  11.692  -1.38  -6.68  1.59  -0.69  -18.24910      4.434374 
1 1 1 4   12 17 o 282.545 2.6455 275.254 331.200 331.200 799.521  21.142  799.569  21.142  0.00   -0.00  -0.12 0.19   -0.8453369E-02 5.291006 
1 1 1 4   12 18 o 110.008 1.6275 103.697 47.300  47.300  127.471  5.0588  114.872  5.0588  1.10   1.19   0.06  -0.81  5.726479       3.254959 
1 1 1 4   12 19 o 241.514 2.3618 235.321 212.200 212.200 596.981  16.131  571.305  16.131  -0.37  -0.23  -0.04 -0.09  5.315536       4.723629 
1 1 1 4   12 20 o 113.964 1.7566 100.543 138.400 138.400 114.776  5.6314  146.131  5.6314  -4.12  3.66   -0.22 1.82   -13.75648      3.513284 
1 1 1 4   12 21 o 49.746  2.5106 38.307  172.200 172.200 24.148   3.5316  25.437   3.5316  -0.15  0.02   -0.19 0.05   -1.295139      5.021224 
1 1 1 4   12 22 o 49.759  2.8802 46.156  304.200 304.200 37.941   3.7225  14.460   3.7225  3.83   -5.64  0.51  1.29   23.59414       5.760340 
1 1 1 4   12 23 o 166.837 2.3061 159.153 187.500 187.500 274.175  10.881  283.433  10.881  -0.24  -0.03  -0.10 -0.03  -2.774719      4.612234 
1 1 1 4   12 24 o 251.135 2.9656 244.653 200.800 200.800 663.508  21.046  601.848  21.046  -1.41  -0.53  -0.19 -0.17  12.27620       5.931214 
1 1 1 4   12 25 o 155.030 2.3073 149.714 15.900  15.900  240.577  10.118  240.863  10.118  0.01   0.00   -0.29 -0.18  -0.9234619E-01 4.614685 
1 1 1 4   12 26 o 143.590 2.3401 138.811 151.900 151.900 251.124  9.3539  166.271  9.3539  -9.94  5.31   -1.12 1.67   29.54713       4.680186 
1 1 1 4   12 27 o 219.581 2.7689 214.034 5.0000  5.0000  436.532  17.133  532.505  17.133  2.36   0.21   -0.19 -0.03  -21.85367      5.537775 
1 1 1 4   12 28 f 292.294 3.0610 284.988 295.800 295.800 826.533  25.294  888.432  25.294  0.77   -1.59  0.34  0.43   -10.58832      6.121975 
1 1 1 4   12 29 o 131.525 2.6055 127.793 217.900 217.900 167.273  9.6880  179.681  9.6880  -0.53  -0.41  -0.08 -0.33  -4.717072      5.210969 
1 1 1 4   12 30 o 176.622 2.5338 172.033 193.500 193.500 298.085  12.647  327.864  12.647  -1.10  -0.26  -0.27 -0.14  -8.430405      5.067521 
1 1 1 4   12 31 f 38.485  8.1266 30.336  0.0000  0.0000  15.606   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   12 32 o 71.567  4.3624 66.275  122.600 122.600 38.800   8.5903  66.527   8.5903  -0.97  1.51   0.11  0.23   -19.37186      8.724752 
1 1 1 4   12 33 o 149.945 2.7465 146.164 268.900 268.900 232.178  11.645  219.722  11.645  -0.01  -0.35  0.12  -0.00  4.153519       5.492958 
1 1 1 4   12 34 o 134.510 3.1723 131.092 78.700  78.700  165.078  12.026  200.298  12.026  0.29   1.43   0.23  -0.10  -13.09206      6.344688 
1 1 1 4   12 35 o 19.427  8.9762 6.6522  0.0000  0.0000  -6.2041  8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   12 36 o 82.321  6.2611 79.359  0.0000  0.0000  69.009   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   12 37 o 143.534 5.2035 139.902 0.0000  0.0000  208.793  14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   12 38 o 131.298 6.0519 127.974 0.0000  0.0000  176.245  15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   12 39 o 37.547  13.489 33.580  0.0000  0.0000  14.556   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   12 40 o 38.163  13.821 16.917  0.0000  0.0000  15.081   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   12 41 o 61.002  13.712 52.062  0.0000  0.0000  44.002   16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   12 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   13 0  o 208.813 2.9539 202.898 356.200 356.200 464.928  17.419  409.138  17.419  4.28   -0.28  -1.66 0.22   13.35872       5.907780 
1 1 1 4   13 1  o 218.430 3.1749 212.439 350.500 350.500 473.518  19.615  482.156  19.615  0.26   -0.04  -0.30 0.10   -1.977310      6.349867 
1 1 1 4   13 2  o 98.724  1.5799 81.749  83.500  83.500  108.811  4.3906  86.810   4.3906  0.23   2.05   0.34  -0.08  11.14258       3.159826 
1 1 1 4   13 3  o 161.087 1.7451 154.870 291.400 291.400 234.612  7.9222  285.867  7.9222  1.20   -3.06  0.33  0.31   -15.90933      3.490277 
1 1 1 4   13 4  o 89.532  5.3950 79.324  357.500 357.500 63.664   13.410  99.314   13.410  1.87   -0.08  -0.32 0.03   -19.90900      10.78997 
1 1 1 4   13 5  o 350.270 7.0738 341.253 356.000 356.000 1272.04  70.059  1200.88  70.059  0.64   -0.04  -0.23 0.03   10.15735       14.14758 
1 1 1 4   13 6  o 284.577 5.9822 277.479 50.500  50.500  774.323  48.106  855.263  48.106  0.62   0.75   0.04  -0.20  -14.22116      11.96440 
1 1 1 4   13 7  o 251.209 3.5376 244.720 347.000 347.000 669.951  25.103  595.740  25.103  2.51   -0.58  -0.55 0.27   14.77074       7.075147 
1 1 1 4   13 8  o 263.762 3.7389 257.016 306.900 306.900 729.844  27.871  665.465  27.871  0.47   -0.63  0.02  0.09   12.20413       7.477756 
1 1 1 4   13 9  o 198.524 3.1116 192.982 141.600 141.600 430.996  17.419  360.126  17.419  -1.39  1.10   -0.04 0.17   17.84927       6.223277 
1 1 1 4   13 10 o 339.364 4.6533 330.810 18.700  18.700  1263.45  44.527  1053.75  44.527  1.50   0.51   -0.06 -0.05  30.89594       9.306540 
1 1 1 4   13 11 o 310.901 4.2761 302.815 165.600 165.600 1024.54  37.559  917.209  37.559  -2.13  0.55   -0.37 0.20   17.26138       8.552199 
1 1 1 4   13 12 o 108.583 2.7717 101.015 48.700  48.700  126.994  8.4949  109.527  8.4949  0.07   0.08   0.00  -0.00  8.043167       5.543382 
1 1 1 4   13 13 o 214.569 3.4541 209.111 210.300 210.300 502.487  20.903  422.454  20.903  -0.83  -0.48  -0.03 -0.04  18.64978       6.908135 
1 1 1 4   13 14 o 394.324 5.2693 384.318 147.600 147.600 1612.98  58.748  1516.62  58.748  -0.50  0.32   -0.04 0.08   12.21774       10.53862 
1 1 1 4   13 15 o 128.943 3.0128 122.112 11.800  11.800  187.126  10.929  147.277  10.929  0.48   0.10   -0.02 -0.01  15.45243       6.025610 
1 1 1 4   13 16 o 91.715  1.6928 81.378  112.200 112.200 85.951   4.3906  82.419   4.3906  -0.14  0.35   0.31  0.30   1.925293       3.385630 
1 1 1 4   13 17 o 74.790  1.9910 66.601  208.300 208.300 51.208   4.1997  60.991   4.1997  -0.11  -0.06  -0.00 -0.00  -6.540634      3.982079 
1 1 1 4   13 18 o 231.185 2.3004 225.223 172.700 172.700 514.227  15.033  556.654  15.033  -1.55  0.20   -0.38 0.10   -9.175919      4.600760 
1 1 1 4   13 19 o 279.370 2.6835 272.346 112.400 112.400 748.505  21.189  816.320  21.189  -0.60  1.45   0.18  0.18   -12.13727      5.367015 
1 1 1 4   13 20 o 142.266 1.9484 139.236 133.300 133.300 189.274  7.8267  216.429  7.8267  -2.33  2.47   0.09  1.53   -9.543762      3.896720 
1 1 1 4   13 21 o 16.958  4.7878 3.3193  306.600 306.600 2.0044   3.4839  0.7636   3.4839  0.06   -0.08  0.03  0.11   1.572157       9.575646 
1 1 1 4   13 22 o 148.475 1.9582 144.035 38.300  38.300  205.595  8.2085  236.330  8.2085  1.42   1.12   -0.09 -0.36  -10.34999      3.916419 
1 1 1 4   13 23 f 29.471  4.1688 20.589  280.600 280.600 4.2952   3.4361  14.317   3.4361  0.21   -1.12  0.11  0.04   -16.61936      8.337674 
1 1 1 4   13 24 o 67.308  2.7727 63.125  337.200 337.200 26.869   4.8679  68.770   4.8679  10.34  -4.34  -1.46 1.48   -31.12678      5.545343 
1 1 1 4   13 25 o 366.289 4.0120 356.892 114.100 114.100 1422.03  41.520  1276.86  41.520  -0.96  2.15   0.23  0.26   19.81720       8.024062 
1 1 1 4   13 26 o 147.416 2.2663 143.577 133.100 133.100 219.006  9.4494  216.429  9.4494  -0.11  0.12   0.04  0.53   0.8740845      4.532614 
1 1 1 4   13 27 o 83.444  2.5531 78.890  245.200 245.200 64.714   6.0132  75.070   6.0132  -0.03  -0.06  0.00  -0.00  -6.205429      5.106205 
1 1 1 4   13 28 o 66.885  3.2292 61.723  175.100 175.100 44.479   6.1087  45.386   6.1087  -0.12  0.01   -0.66 0.12   -0.6778488     6.458372 
1 1 1 4   13 29 f 82.115  3.0872 78.427  117.800 117.800 52.449   7.0154  84.949   7.0154  -0.84  1.58   0.09  0.13   -19.78945      6.174495 
1 1 1 4   13 30 o 41.212  6.5428 30.504  0.0000  0.0000  17.181   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   13 31 o 111.865 2.7639 108.455 81.000  81.000  118.356  8.7335  133.293  8.7335  0.08   0.53   0.11  -0.04  -6.676628      5.527894 
1 1 1 4   13 32 o 102.939 3.2930 99.867  71.900  71.900  95.496   9.5448  118.690  9.5448  0.17   0.51   0.04  -0.03  -11.26585      6.586040 
1 1 1 4   13 33 o 22.554  9.5296 16.598  0.0000  0.0000  0.8113   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   13 34 o 128.489 2.9418 125.341 187.900 187.900 185.074  10.642  148.613  10.642  -1.86  -0.26  -0.28 -0.08  14.18842       5.883660 
1 1 1 4   13 35 o 78.714  5.7901 75.272  0.0000  0.0000  62.996   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   13 36 o 36.006  11.063 30.230  0.0000  0.0000  14.031   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   13 37 o 118.876 5.3595 115.866 0.0000  0.0000  143.840  12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   13 38 o 69.489  8.2758 66.426  0.0000  0.0000  50.540   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   13 39 o 46.474  12.102 41.324  0.0000  0.0000  24.817   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   13 40 o 42.227  14.383 31.767  0.0000  0.0000  20.521   14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   13 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   14 0  o 55.224  2.3597 42.190  90.400  90.400  27.871   3.6748  33.311   3.6748  -0.00  0.13   0.01  0.00   -4.925869      4.719322 
1 1 1 4   14 1  o 110.581 1.8179 101.851 126.200 126.200 129.380  5.6792  115.540  5.6792  -0.96  1.31   0.22  0.70   6.257835       3.635882 
1 1 1 4   14 2  o 109.249 1.7320 103.202 248.300 248.300 126.421  5.3451  112.629  5.3451  -1.04  -2.61  1.52  -1.43  6.312302       3.463913 
1 1 1 4   14 3  o 181.382 1.9256 177.048 314.100 314.100 327.196  9.8789  331.301  9.8789  0.20   -0.20  0.02  0.69   -1.131409      3.851282 
1 1 1 4   14 4  o 213.550 3.2231 207.547 254.300 254.300 493.133  19.424  422.310  19.424  -1.04  -3.70  0.82  -0.50  16.58220       6.446142 
1 1 1 4   14 5  o 126.520 2.6542 122.010 22.800  22.800  162.930  9.4971  157.728  9.4971  0.12   0.05   -0.04 -0.04  2.055779       5.308340 
1 1 1 4   14 6  o 157.476 2.8394 153.122 50.300  50.300  248.977  12.647  247.879  12.647  0.05   0.05   0.12  -0.63  0.3485260      5.678775 
1 1 1 4   14 7  o 123.284 2.7937 118.012 174.300 174.300 146.227  9.7357  158.396  9.7357  -0.99  0.10   -0.61 0.12   -4.935616      5.587365 
1 1 1 4   14 8  o 186.554 2.9859 182.495 71.200  71.200  395.919  15.653  304.480  15.653  2.89   8.52   1.76  -1.35  24.50743       5.971776 
1 1 1 4   14 9  o 271.154 4.1733 264.267 279.900 279.900 776.137  31.975  700.971  31.975  0.13   -0.73  0.07  0.02   13.86026       8.346546 
1 1 1 4   14 10 o 161.095 2.7885 150.777 152.100 152.100 272.504  12.695  247.736  12.695  -1.07  0.57   -0.22 0.33   7.687653       5.576909 
1 1 1 4   14 11 o 144.610 2.8604 139.445 211.400 211.400 233.609  11.645  186.744  11.645  -3.15  -1.92  -0.39 -0.76  16.20393       5.720841 
1 1 1 4   14 12 o 295.179 4.0904 287.563 221.100 221.100 943.028  34.075  809.353  34.075  -3.06  -2.66  -0.11 -0.80  22.64307       8.180762 
1 1 1 4   14 13 o 128.198 2.9728 122.622 201.000 201.000 181.829  10.738  148.470  10.738  -1.00  -0.38  -0.09 -0.08  13.01075       5.945676 
1 1 1 4   14 14 o 98.699  3.2658 88.011  302.900 302.900 114.824  9.0199  81.942   9.0199  0.53   -0.82  0.03  0.06   16.65768       6.531552 
1 1 1 4   14 15 o 218.907 3.3222 213.583 16.200  16.200  484.686  20.569  476.620  20.569  0.21   0.06   -0.24 -0.15  1.842178       6.644325 
1 1 1 4   14 16 o 165.162 3.0612 159.082 23.800  23.800  294.648  14.269  253.176  14.269  2.32   1.03   -0.49 -0.54  12.55505       6.122457 
1 1 1 4   14 17 o 31.959  8.8740 1.5254  0.0000  0.0000  10.642   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   14 18 o 154.732 2.2277 150.735 166.200 166.200 200.107  9.6403  283.004  9.6403  -3.14  0.77   -0.17 0.09   -26.78716      4.455336 
1 1 1 4   14 19 o 214.634 2.5794 209.187 359.200 359.200 447.509  15.653  475.857  15.653  0.47   -0.01  -0.08 0.00   -6.603821      5.158834 
1 1 1 4   14 20 o 96.732  2.0462 92.375  67.000  67.000  85.999   5.5837  101.700  5.5837  0.60   1.40   0.31  -0.32  -8.115860      4.092478 
1 1 1 4   14 21 o 133.276 1.9799 130.266 303.500 303.500 163.646  7.4450  192.614  7.4450  1.56   -2.35  0.32  0.76   -10.86787      3.959851 
1 1 1 4   14 22 o 249.762 2.5673 243.334 18.300  18.300  573.214  18.087  679.305  18.087  2.63   0.87   -0.20 -0.15  -21.23837      5.134683 
1 1 1 4   14 23 f 43.518  3.4324 33.626  288.400 288.400 12.599   4.0088  26.725   4.0088  0.66   -1.97  0.29  0.22   -16.23049      6.864810 
1 1 1 4   14 24 o 49.323  2.9771 44.213  139.800 139.800 25.103   4.1520  23.719   4.1520  -0.11  0.09   -0.03 0.20   1.402992       5.954210 
1 1 1 4   14 25 o 125.912 2.2119 120.951 103.500 103.500 153.910  7.8745  163.837  7.8745  -0.08  0.34   0.11  0.05   -3.941895      4.423846 
1 1 1 4   14 26 o 43.694  4.3748 36.756  73.200  73.200  20.855   5.3928  17.706   5.3928  0.04   0.14   0.04  -0.03  3.604343       8.749521 
1 1 1 4   14 27 o 69.369  2.8846 65.710  117.100 117.100 33.980   5.4405  65.143   5.4405  -2.24  4.38   0.52  0.73   -22.46233      5.769210 
1 1 1 4   14 28 o 24.956  7.4610 14.107  0.0000  0.0000  6.3950   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   14 29 o 82.816  2.8698 78.702  321.300 321.300 77.933   6.6814  60.466   6.6814  1.11   -0.89  -0.07 0.33   10.54572       5.739585 
1 1 1 4   14 30 o 88.338  3.2288 84.460  332.000 332.000 80.654   8.0654  76.597   8.0654  0.12   -0.06  -0.04 0.06   2.296036       6.457613 
1 1 1 4   14 31 o 90.968  3.1217 87.783  293.900 293.900 77.790   8.0176  89.196   8.0176  0.14   -0.31  0.04  0.04   -6.269249      6.243323 
1 1 1 4   14 32 o 97.538  3.2177 94.849  22.000  22.000  94.923   8.8767  97.071   8.8767  0.10   0.04   -0.14 -0.13  -1.100883      6.435474 
1 1 1 4   14 33 o 69.175  4.7603 65.790  0.0000  0.0000  48.392   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   14 34 o 123.419 5.0076 120.295 0.0000  0.0000  154.340  12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   14 35 o 63.595  6.8665 60.689  0.0000  0.0000  41.615   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   14 36 f 43.866  12.004 39.559  0.0000  0.0000  21.858   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   14 37 o 46.980  12.985 43.791  0.0000  0.0000  25.485   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   14 38 o 79.343  8.7817 74.836  0.0000  0.0000  66.814   13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   14 39 o 88.578  8.8091 84.309  0.0000  0.0000  83.422   15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   15 0  o 150.301 2.3688 139.532 132.200 132.200 223.730  10.070  228.694  10.070  -0.26  0.28   0.07  0.75   -1.651123      4.737656 
1 1 1 4   15 1  o 216.947 2.8754 210.919 166.300 166.300 505.684  17.610  438.680  17.610  -3.14  0.76   -0.64 0.33   15.44264       5.750704 
1 1 1 4   15 2  o 221.451 2.6752 215.555 73.600  73.600  504.969  16.751  477.718  16.751  0.29   0.97   0.36  -0.23  6.152710       5.350303 
1 1 1 4   15 3  o 74.629  2.6278 68.074  69.200  69.200  59.894   5.5360  51.828   5.5360  0.50   1.32   0.77  -0.69  5.403656       5.255665 
1 1 1 4   15 4  f 158.394 2.9241 149.270 277.900 277.900 234.277  13.076  269.164  13.076  0.33   -2.38  0.77  0.22   -11.01248      5.848179 
1 1 1 4   15 5  o 49.214  7.0874 34.791  16.300  16.300  34.314   9.6880  16.751   9.6880  1.76   0.51   -0.50 -0.32  18.21883       14.17483 
1 1 1 4   15 6  o 107.855 2.4097 99.235  144.400 144.400 119.310  7.3495  113.727  7.3495  -0.22  0.16   -0.05 0.14   2.588531       4.819457 
1 1 1 4   15 7  o 259.166 3.7069 252.373 323.900 323.900 702.451  27.155  646.375  27.155  1.04   -0.76  -0.09 0.30   10.81854       7.413804 
1 1 1 4   15 8  o 156.773 3.1750 150.449 37.600  37.600  245.779  14.079  247.115  14.079  0.05   0.04   -0.12 -0.44  -0.4261780     6.350005 
1 1 1 4   15 9  o 198.177 3.3388 193.035 209.700 209.700 453.570  18.565  338.459  18.565  -6.34  -3.62  -0.63 -1.06  29.04236       6.677595 
1 1 1 4   15 10 o 138.699 2.9108 134.727 243.000 243.000 231.414  11.263  157.728  11.263  -2.03  -3.98  0.28  -0.38  26.56330       5.821631 
1 1 1 4   15 11 o 51.143  4.0957 41.184  203.900 203.900 30.543   5.8701  22.335   5.8701  -1.03  -0.46  -0.33 -0.37  8.025166       8.191436 
1 1 1 4   15 12 o 106.344 3.3745 101.092 325.200 325.200 135.202  10.022  93.635   10.022  1.89   -1.31  -0.10 0.26   19.54389       6.748943 
1 1 1 4   15 13 o 115.879 3.1140 112.101 15.300  15.300  155.915  10.118  114.967  10.118  2.49   0.68   -0.33 -0.20  17.66809       6.227919 
1 1 1 4   15 14 o 149.774 3.2387 145.715 28.900  28.900  252.174  13.649  199.391  13.649  2.48   1.37   -0.26 -0.41  17.62082       6.477496 
1 1 1 4   15 15 o 77.623  3.9808 71.129  39.200  39.200  63.234   8.7335  57.889   8.7335  0.44   0.36   -0.13 -0.63  3.442963       7.961611 
1 1 1 4   15 16 o 225.837 3.6885 219.983 83.300  83.300  575.362  23.433  452.424  23.433  0.40   3.36   0.33  -0.08  27.21819       7.376952 
1 1 1 4   15 17 o 73.208  4.6994 53.505  134.900 134.900 59.894   9.6880  48.297   9.6880  -0.37  0.37   0.00  0.13   7.920570       9.398709 
1 1 1 4   15 18 o 202.342 3.6250 197.206 156.300 156.300 438.584  20.712  384.513  20.712  -0.46  0.20   -0.02 0.02   13.36143       7.249994 
1 1 1 4   15 19 o 183.641 3.9050 178.991 23.800  23.800  336.980  20.283  340.798  20.283  0.14   0.06   -0.33 -0.36  -1.039520      7.809949 
1 1 1 4   15 20 o 67.095  2.5908 44.361  263.300 263.300 46.197   4.9156  44.049   4.9156  -0.02  -0.18  0.22  -0.05  1.600395       5.181558 
1 1 1 4   15 21 o 74.039  2.6677 65.946  251.600 251.600 56.983   5.5837  52.974   5.5837  -0.09  -0.26  0.14  -0.10  2.707230       5.335373 
1 1 1 4   15 22 o 178.985 2.3641 174.403 33.500  33.500  292.453  11.931  350.915  11.931  1.05   0.70   -0.04 -0.09  -16.33156      4.728280 
1 1 1 4   15 23 o 114.766 2.3534 107.822 186.100 186.100 114.967  7.5881  150.235  7.5881  -1.87  -0.20  -0.23 -0.05  -15.36524      4.706827 
1 1 1 4   15 24 o 196.512 2.3760 191.616 321.700 321.700 338.936  13.124  438.584  13.124  2.39   -1.89  -0.05 0.22   -25.35417      4.752033 
1 1 1 4   15 25 o 64.456  2.8721 61.725  190.300 190.300 36.413   5.2019  47.390   5.2019  -1.12  -0.20  -0.31 -0.12  -8.514793      5.744225 
1 1 1 4   15 26 o 72.923  2.7047 68.411  208.000 208.000 46.054   5.5360  61.278   5.5360  -0.48  -0.26  -0.03 -0.04  -10.43833      5.409449 
1 1 1 4   15 27 o 51.881  3.5101 46.306  331.500 331.500 34.886   5.0110  20.330   5.0110  0.72   -0.39  -0.04 0.06   14.02813       7.020190 
1 1 1 4   15 28 o 63.780  3.4915 60.677  162.200 162.200 35.507   6.2519  46.960   6.2519  -0.99  0.32   -0.25 0.18   -8.979179      6.983006 
1 1 1 4   15 29 o 16.912  7.4580 5.7591  0.0000  0.0000  -1.2886  4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   15 30 o 32.355  7.8194 25.525  0.0000  0.0000  11.167   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   15 31 f 46.726  7.4049 38.229  0.0000  0.0000  22.430   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   15 32 o 74.998  5.1543 71.753  0.0000  0.0000  57.030   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   15 33 o 99.965  5.2276 97.433  0.0000  0.0000  101.605  10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   15 34 o 80.790  6.2026 78.543  0.0000  0.0000  66.957   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   15 35 o 36.915  10.451 27.936  0.0000  0.0000  15.081   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   15 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   15 37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   16 0  o 209.992 2.6391 204.339 80.800  80.800  468.746  15.653  415.772  15.653  0.69   4.21   1.66  -0.56  12.61330       5.278158 
1 1 1 4   16 1  o 185.211 2.2949 181.071 255.200 255.200 310.827  11.979  377.927  11.979  -2.68  -10.19 4.00  -2.27  -18.11452      4.589746 
1 1 1 4   16 2  o 105.432 1.7925 95.931  282.200 282.200 109.813  5.3451  112.724  5.3451  0.04   -0.17  0.16  0.07   -1.380592      3.585065 
1 1 1 4   16 3  o 198.195 4.6094 193.306 78.300  78.300  455.526  25.628  339.271  25.628  0.79   3.81   0.48  -0.21  29.32869       9.218798 
1 1 1 4   16 4  o 80.070  5.1503 74.056  250.600 250.600 85.617   11.263  46.531   11.263  -1.02  -2.89  0.43  -0.35  24.40741       10.30051 
1 1 1 4   16 5  o 130.626 2.9292 123.528 264.900 264.900 187.651  10.786  155.246  10.786  -0.23  -2.58  0.73  -0.13  12.40366       5.858303 
1 1 1 4   16 6  o 139.387 2.7261 132.121 260.800 260.800 218.624  10.690  172.189  10.690  -0.54  -3.38  0.63  -0.21  16.65703       5.452234 
1 1 1 4   16 7  o 87.314  3.3658 79.722  264.300 264.300 91.058   8.2085  63.187   8.2085  -0.45  -4.49  1.54  -0.31  15.96018       6.731593 
1 1 1 4   16 8  o 50.408  4.0847 41.977  48.000  48.000  29.493   5.7746  21.858   5.7746  0.25   0.28   0.01  -0.06  7.573982       8.169301 
1 1 1 4   16 9  o 243.058 3.7941 236.885 245.900 245.900 624.183  26.057  563.096  26.057  -0.54  -1.20  0.17  -0.19  12.56633       7.588245 
1 1 1 4   16 10 o 122.219 3.1362 118.048 64.600  64.600  156.535  10.833  143.220  10.833  0.29   0.61   0.18  -0.22  5.447212       6.272414 
1 1 1 4   16 11 o 145.659 3.2900 137.406 107.900 107.900 215.379  13.554  210.320  13.554  -0.07  0.21   0.25  0.18   1.736496       6.580002 
1 1 1 4   16 12 o 185.135 3.5972 180.439 60.100  60.100  381.697  18.756  308.345  18.756  0.90   1.57   0.09  -0.15  19.81035       7.194353 
1 1 1 4   16 13 o 228.848 3.7473 222.781 81.400  81.400  544.914  24.244  507.259  24.244  0.24   1.56   0.78  -0.24  8.226929       7.494622 
1 1 1 4   16 14 o 107.237 3.4773 102.663 245.000 245.000 114.776  10.547  116.113  10.547  -0.03  -0.06  0.13  -0.15  -0.6230469     6.954675 
1 1 1 4   16 15 o 293.026 4.4858 285.624 55.100  55.100  873.685  37.177  854.691  37.177  0.11   0.15   0.03  -0.09  3.241028       8.971680 
1 1 1 4   16 16 o 80.097  4.6496 75.213  191.000 191.000 70.727   10.499  58.748   10.499  -0.12  -0.02  -0.01 -0.00  7.477661       9.299281 
1 1 1 4   16 17 o 102.866 3.9151 99.030  261.600 261.600 128.998  11.215  85.951   11.215  -0.40  -2.71  0.42  -0.13  20.92384       7.830112 
1 1 1 4   16 18 o 227.212 4.0152 221.152 62.100  62.100  489.745  25.771  549.638  25.771  0.87   1.64   0.29  -0.43  -13.18018      8.030334 
1 1 1 4   16 19 o 163.360 3.8836 159.267 74.700  74.700  267.589  17.944  269.259  17.944  0.02   0.06   0.29  -0.17  -0.5112457     7.767236 
1 1 1 4   16 20 o 146.941 4.0240 143.131 251.300 251.300 230.078  16.703  205.070  16.703  -0.30  -0.88  0.25  -0.19  8.509308       8.048079 
1 1 1 4   16 21 f 76.669  6.8472 72.408  0.0000  0.0000  59.416   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   16 22 o 85.035  2.8826 82.212  238.400 238.400 67.577   6.9200  77.838   6.9200  -0.17  -0.28  0.02  -0.05  -6.033234      5.765211 
1 1 1 4   16 23 o 108.756 2.8017 105.661 247.500 247.500 89.864   8.3994  151.715  8.3994  -2.30  -5.55  0.57  -0.57  -28.43530      5.603334 
1 1 1 4   16 24 o 34.435  4.5042 12.828  0.0000  0.0000  11.931   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   16 25 o 183.977 2.7493 179.312 110.900 110.900 299.039  14.222  384.131  14.222  -0.37  0.98   0.03  0.02   -23.12566      5.498563 
1 1 1 4   16 26 o 16.898  7.4216 6.4986  0.0000  0.0000  -1.0977  4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   16 27 o 172.097 3.3239 167.545 253.300 253.300 302.857  16.178  295.078  16.178  -0.10  -0.34  0.43  -0.28  2.260071       6.647783 
1 1 1 4   16 28 o 23.743  9.4998 16.519  0.0000  0.0000  3.1975   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   16 29 o 35.073  13.086 22.959  0.0000  0.0000  11.072   12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   16 30 o 97.700  3.7857 94.985  0.0000  0.0000  96.212   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   16 31 o 53.449  6.0270 49.371  0.0000  0.0000  29.207   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   16 32 o 70.258  12.692 67.672  0.0000  0.0000  55.933   17.181  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   16 33 o 54.492  13.918 41.909  0.0000  0.0000  34.791   15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   16 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   16 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   17 0  o 124.948 2.1340 120.455 27.300  27.300  159.494  7.5404  153.194  7.5404  0.34   0.18   -0.17 -0.24  2.520882       4.267928 
1 1 1 4   17 1  o 183.669 2.7193 178.854 174.300 174.300 340.129  14.126  336.025  14.126  -0.20  0.02   -0.52 0.10   1.117294       5.438570 
1 1 1 4   17 2  o 43.749  4.1783 37.741  267.800 267.800 31.259   4.5338  10.499   4.5338  -0.09  -2.41  0.26  -0.02  24.18619       8.356533 
1 1 1 4   17 3  o 27.127  7.9962 14.321  0.0000  0.0000  7.5404   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   17 4  o 186.388 4.9440 181.660 258.700 258.700 439.921  25.485  270.071  25.485  -0.99  -4.97  0.37  -0.16  45.56364       9.887902 
1 1 1 4   17 5  o 228.286 3.9104 221.909 312.500 312.500 590.442  25.103  460.633  25.103  5.01   -5.46  0.14  1.60   28.43124       7.820882 
1 1 1 4   17 6  o 127.923 2.9555 123.450 27.600  27.600  159.208  10.690  169.039  10.690  0.10   0.05   -0.01 -0.01  -3.842590      5.911092 
1 1 1 4   17 7  o 149.565 3.1814 145.693 355.400 355.400 225.210  13.458  223.635  13.458  0.05   -0.00  -0.14 0.02   0.5264893      6.362737 
1 1 1 4   17 8  o 51.967  4.0384 46.819  104.900 104.900 29.637   5.9178  24.769   5.9178  -0.20  0.76   0.60  0.34   4.683605       8.076819 
1 1 1 4   17 9  o 112.289 3.3510 109.490 131.700 131.700 127.471  10.642  125.610  10.642  -0.14  0.16   0.15  1.34   0.8287735      6.701926 
1 1 1 4   17 10 o 113.269 3.8189 109.400 276.200 276.200 97.834   11.931  164.171  11.931  0.49   -4.51  0.58  0.13   -29.28278      7.637805 
1 1 1 4   17 11 o 83.629  3.5613 78.474  127.300 127.300 81.226   8.3517  60.037   8.3517  -1.23  1.61   0.16  0.57   12.66867       7.122661 
1 1 1 4   17 12 o 223.975 4.1209 218.255 344.100 344.100 508.405  26.105  501.055  26.105  0.10   -0.03  -0.09 0.06   1.640686       8.241727 
1 1 1 4   17 13 o 130.637 3.2700 126.775 342.600 342.600 178.774  12.074  164.028  12.074  0.65   -0.20  -0.25 0.18   5.644157       6.540041 
1 1 1 4   17 14 f 163.916 3.8572 160.148 288.300 288.300 289.685  17.849  251.315  17.849  0.56   -1.69  0.47  0.35   11.70419       7.714418 
1 1 1 4   17 15 o 154.481 5.8852 150.569 0.0000  0.0000  240.291  18.183  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   17 16 o 206.437 4.6080 201.282 68.600  68.600  382.461  26.773  480.295  26.773  0.86   2.20   0.23  -0.21  -23.69589      9.216036 
1 1 1 4   17 17 o 30.133  10.154 23.008  0.0000  0.0000  8.7335   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   17 18 o 138.177 4.4709 134.167 189.500 189.500 210.559  17.419  175.863  17.419  -0.37  -0.06  -0.03 -0.01  12.55473       8.941818 
1 1 1 4   17 19 o 65.091  6.8554 61.736  0.0000  0.0000  42.904   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   17 20 o 138.714 4.2368 135.139 242.000 242.000 185.122  16.608  203.877  16.608  -0.27  -0.50  0.11  -0.16  -6.760498      8.473577 
1 1 1 4   17 21 o 214.320 5.5335 208.893 0.0000  0.0000  463.783  23.719  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   17 22 o 55.352  10.257 52.209  0.0000  0.0000  32.691   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   17 23 o 41.602  12.710 33.941  0.0000  0.0000  18.612   11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   17 24 o 32.985  3.2554 16.739  0.0000  0.0000  10.929   2.1476  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   17 25 o 57.652  3.3940 11.624  0.0000  0.0000  33.407   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   17 26 o 37.724  11.245 28.302  0.0000  0.0000  15.415   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   17 27 o 30.230  11.116 24.921  0.0000  0.0000  8.1608   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   17 28 o 32.453  11.929 28.414  0.0000  0.0000  9.8312   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   17 29 o 22.709  10.272 14.846  0.0000  0.0000  -4.1043  9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   17 30 o 77.907  7.5960 71.530  0.0000  0.0000  63.091   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   17 31 o 101.809 7.1486 96.960  0.0000  0.0000  107.379  14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   17 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   17 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   18 0  o 126.143 2.3815 122.887 313.500 313.500 179.967  8.4472  140.166  8.4472  0.94   -0.99  0.01  0.12   15.77654       4.763025 
1 1 1 4   18 1  o 33.343  3.7189 19.516  344.800 344.800 16.417   3.2452  7.2063   3.2452  1.94   -0.53  -0.42 0.24   14.23106       7.437730 
1 1 1 4   18 2  o 185.334 4.0063 180.867 103.600 103.600 339.080  20.999  351.965  20.999  -0.11  0.44   0.40  0.21   -3.476303      8.012688 
1 1 1 4   18 3  o 240.389 6.6209 234.303 0.0000  0.0000  582.472  31.832  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   18 4  o 190.722 5.1797 185.895 0.0000  0.0000  365.519  19.758  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   18 5  o 68.332  4.3971 61.620  314.600 314.600 45.481   8.4949  48.583   8.4949  0.08   -0.08  0.00  0.07   -2.269852      8.794245 
1 1 1 4   18 6  o 212.691 4.2063 207.169 302.500 302.500 362.703  24.864  558.276  24.864  3.62   -5.69  0.26  0.55   -45.97585      8.412701 
1 1 1 4   18 7  o 258.684 3.9724 252.096 144.900 144.900 737.528  28.969  611.680  28.969  -2.53  1.78   -0.14 0.40   24.32472       7.944782 
1 1 1 4   18 8  o 254.051 4.1475 247.448 95.000  95.000  730.799  29.637  573.453  29.637  -0.46  5.33   0.81  0.14   30.96745       8.294959 
1 1 1 4   18 9  o 39.064  8.5426 29.887  0.0000  0.0000  16.083   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   18 10 o 165.905 3.6634 161.730 158.900 158.900 242.677  17.085  313.165  17.085  -2.14  0.83   -0.21 0.19   -21.24368      7.326882 
1 1 1 4   18 11 o 124.960 3.5873 120.923 123.400 123.400 144.461  12.647  170.136  12.647  -0.50  0.76   0.07  0.17   -10.27353      7.174631 
1 1 1 4   18 12 o 102.627 3.6568 99.315  301.000 301.000 128.426  10.452  85.665   10.452  2.58   -4.28  0.64  1.21   20.83318       7.313577 
1 1 1 4   18 13 o 102.626 4.1612 97.314  140.600 140.600 102.893  12.074  109.622  12.074  -0.18  0.14   -0.03 0.13   -3.278435      8.322434 
1 1 1 4   18 14 o 171.679 4.0109 167.336 275.800 275.800 304.766  19.471  289.828  19.471  0.03   -0.31  0.13  0.03   4.350479       8.021785 
1 1 1 4   18 15 o 208.618 5.3645 203.335 0.0000  0.0000  438.680  22.383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   18 16 o 36.489  10.201 24.320  0.0000  0.0000  14.126   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   18 17 o 37.543  11.397 31.187  0.0000  0.0000  14.842   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   18 18 f 153.980 4.8970 150.082 0.0000  0.0000  239.098  15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   18 19 o 61.361  7.8164 56.768  0.0000  0.0000  38.513   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   18 20 o 169.077 5.2642 164.795 0.0000  0.0000  289.112  17.801  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   18 21 o 90.697  5.8407 88.124  0.0000  0.0000  83.469   10.595  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   18 22 o 106.774 5.8999 104.069 0.0000  0.0000  115.826  12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   18 23 f 85.435  6.0050 82.178  0.0000  0.0000  74.306   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   18 24 o 91.401  7.4144 89.086  0.0000  0.0000  85.903   13.554  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   18 25 o 55.685  8.3561 46.658  0.0000  0.0000  32.309   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   18 26 o 71.297  8.1329 65.388  0.0000  0.0000  52.926   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   18 27 o 49.152  10.594 44.176  0.0000  0.0000  26.869   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   18 28 f 68.452  12.338 63.419  0.0000  0.0000  52.831   16.274  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   18 29 f 98.359  8.8064 95.868  0.0000  0.0000  102.559  17.324  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   18 30 o 55.250  14.933 52.140  0.0000  0.0000  37.177   16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   18 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   19 0  o 66.111  3.2331 59.973  174.300 174.300 36.079   5.9655  52.544   5.9655  -1.88  0.19   -0.47 0.09   -12.45240      6.466146 
1 1 1 4   19 1  o 100.407 3.3979 97.083  151.800 151.800 123.224  9.4971  81.656   9.4971  -1.66  0.89   -0.10 0.15   20.69963       6.795897 
1 1 1 4   19 2  f 79.162  3.5453 68.320  349.200 349.200 58.557   7.9222  67.720   7.9222  0.39   -0.08  -0.10 0.04   -5.787491      7.090597 
1 1 1 4   19 3  o 82.322  4.2547 79.659  179.900 179.900 89.626   9.5925  49.967   9.5925  -2.54  0.00   -0.32 0.00   24.08769       8.509439 
1 1 1 4   19 4  o 81.668  4.2050 76.298  162.800 162.800 77.074   9.6403  58.176   9.6403  -1.39  0.43   -0.37 0.25   11.57051       8.409990 
1 1 1 4   19 5  o 196.577 5.2318 191.598 0.0000  0.0000  389.190  20.569  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   19 6  o 149.654 3.5578 145.844 104.200 104.200 241.102  15.033  210.368  15.033  -0.18  0.70   0.10  0.05   10.26843       7.115589 
1 1 1 4   19 7  o 139.739 3.5168 135.618 340.000 340.000 206.073  13.888  187.317  13.888  0.54   -0.20  -0.13 0.11   6.710922       7.033526 
1 1 1 4   19 8  o 110.671 4.0824 106.920 197.300 197.300 98.264   12.551  151.810  12.551  -2.24  -0.70  -0.21 -0.14  -24.19181      8.164769 
1 1 1 4   19 9  o 88.386  3.9977 86.155  275.500 275.500 84.615   9.9743  73.256   9.9743  0.02   -0.17  0.02  0.00   6.425392       7.995481 
1 1 1 4   19 10 o 165.206 3.8272 160.912 339.100 339.100 306.389  17.801  245.874  17.801  1.83   -0.70  -0.21 0.19   18.31473       7.654335 
1 1 1 4   19 11 o 144.555 4.6881 140.893 0.0000  0.0000  210.415  13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   19 12 o 76.451  5.2125 72.657  0.0000  0.0000  58.987   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   19 13 o 49.577  7.3641 39.476  0.0000  0.0000  25.055   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   19 14 o 121.221 4.7440 118.151 0.0000  0.0000  148.183  11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   19 15 o 184.577 5.0290 179.904 0.0000  0.0000  344.138  18.565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   19 16 o 34.937  11.054 24.302  0.0000  0.0000  12.790   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   19 17 o 93.743  5.6509 91.006  0.0000  0.0000  89.101   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   19 18 o 47.113  10.069 38.906  0.0000  0.0000  24.053   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   19 19 o 62.151  8.4083 56.657  0.0000  0.0000  39.993   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   19 20 o 110.029 5.2049 106.883 0.0000  0.0000  122.699  11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   19 21 o 44.245  12.466 35.766  0.0000  0.0000  22.001   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   19 22 o 61.199  7.9151 56.031  0.0000  0.0000  38.895   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   19 23 o 54.600  10.212 50.866  0.0000  0.0000  32.643   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   19 24 o 34.579  13.390 11.440  0.0000  0.0000  10.452   13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   19 25 o 39.405  12.865 35.229  0.0000  0.0000  17.228   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   19 26 o 41.018  12.099 29.700  0.0000  0.0000  19.233   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   19 27 o 41.069  14.708 35.019  0.0000  0.0000  18.803   15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   19 28 o 109.415 7.9166 106.119 0.0000  0.0000  125.848  17.324  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 0  o 129.952 2.8645 126.593 0.0000  0.0000  169.373  7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 1  o 92.269  3.5251 89.054  29.500  29.500  73.066   9.1153  99.743   9.1153  0.64   0.36   -0.03 -0.05  -14.45644      7.050173 
1 1 1 4   20 2  o 133.060 5.6131 129.689 0.0000  0.0000  179.061  14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 3  o 43.493  6.2546 34.428  0.0000  0.0000  19.185   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 4  o 92.138  3.9707 89.404  91.700  91.700  70.727   10.213  102.464  10.213  -0.03  0.96   0.08  0.00   -17.22227      7.941381 
1 1 1 4   20 5  o 171.440 4.6210 167.100 0.0000  0.0000  296.271  15.844  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 6  o 113.636 4.1787 110.488 0.0000  0.0000  130.000  9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 7  o 49.323  7.1117 45.328  0.0000  0.0000  24.817   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 8  o 54.430  6.9268 48.717  0.0000  0.0000  30.209   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 9  o 34.863  10.310 15.136  0.0000  0.0000  12.933   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 10 o 122.061 4.4963 118.971 0.0000  0.0000  150.283  10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 11 o 137.896 4.8798 134.404 0.0000  0.0000  192.137  13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 12 o 27.632  10.144 21.833  0.0000  0.0000  6.6336   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 13 o 57.268  5.9168 52.307  0.0000  0.0000  33.359   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 14 o 85.278  5.8761 82.649  0.0000  0.0000  73.972   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 15 o 134.421 4.9350 131.019 0.0000  0.0000  182.879  13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 16 o 158.546 5.1021 154.532 0.0000  0.0000  254.990  16.178  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 17 o 62.022  7.8486 56.938  0.0000  0.0000  39.897   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 18 f 79.905  7.2268 77.130  0.0000  0.0000  65.907   11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 19 o 93.275  6.0119 90.486  0.0000  0.0000  89.053   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 20 o 117.908 5.7880 114.923 0.0000  0.0000  142.218  13.649  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 21 o 48.979  12.287 40.394  0.0000  0.0000  27.394   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 22 o 61.361  11.059 57.221  0.0000  0.0000  41.997   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 23 o 23.822  11.146 17.564  0.0000  0.0000  -9.6880  13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 24 o 96.606  7.9782 93.973  0.0000  0.0000  98.025   15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   20 25 o 61.704  11.329 57.672  0.0000  0.0000  43.095   13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   21 0  o 31.444  8.3006 28.401  0.0000  0.0000  10.595   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   21 1  o 90.732  3.7345 88.271  0.0000  0.0000  82.897   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   21 2  o 94.777  8.9127 92.313  0.0000  0.0000  93.396   16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   21 3  o 80.642  5.9772 77.195  0.0000  0.0000  66.193   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   21 4  o 105.310 5.4381 102.635 0.0000  0.0000  112.533  11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   21 5  o 51.391  7.0577 47.461  0.0000  0.0000  27.060   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   21 6  o 30.957  9.3727 25.389  0.0000  0.0000  10.118   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   21 7  o 40.646  8.2714 37.463  0.0000  0.0000  17.658   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   21 8  f 39.244  9.5106 33.103  0.0000  0.0000  16.751   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   21 9  o 37.405  10.366 28.467  0.0000  0.0000  15.319   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   21 10 o 58.584  6.8022 55.237  0.0000  0.0000  35.268   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   21 11 o 32.806  10.833 27.612  0.0000  0.0000  11.263   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   21 12 o 97.355  5.6374 94.748  0.0000  0.0000  96.641   10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   21 13 o 107.501 4.9277 104.779 0.0000  0.0000  117.354  10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   21 14 o 33.872  11.262 28.361  0.0000  0.0000  12.170   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   21 15 o 28.638  10.759 17.363  0.0000  0.0000  7.1586   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   21 16 o 30.615  11.265 22.130  0.0000  0.0000  8.7335   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   21 17 o 52.451  10.378 46.546  0.0000  0.0000  30.448   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   21 18 o 75.179  7.1733 71.573  0.0000  0.0000  58.796   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   21 19 o 33.615  12.668 24.036  0.0000  0.0000  10.786   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   21 20 o 43.967  11.567 36.303  0.0000  0.0000  22.144   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   21 21 o 67.812  8.9379 64.968  0.0000  0.0000  49.060   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   22 0  o 59.722  6.4328 55.737  0.0000  0.0000  36.652   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   22 1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   22 2  o 106.675 9.4173 103.975 0.0000  0.0000  120.599  20.092  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   22 3  o 30.220  13.252 18.900  0.0000  0.0000  0.0000   15.319  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   22 4  f 44.401  15.742 35.120  0.0000  0.0000  22.192   17.562  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   22 5  o 98.332  6.2851 95.648  0.0000  0.0000  99.314   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   22 6  o 111.825 5.7828 108.994 0.0000  0.0000  127.900  12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   22 7  o 111.169 6.1604 107.499 0.0000  0.0000  126.755  13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   22 8  o 89.176  6.5023 86.746  0.0000  0.0000  81.799   11.597  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   22 9  o 29.149  11.670 26.226  0.0000  0.0000  5.8223   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   22 10 f 93.721  6.9253 90.889  0.0000  0.0000  90.867   12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   22 11 o 95.849  6.1741 93.239  0.0000  0.0000  94.541   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   22 12 o 26.541  11.088 20.616  0.0000  0.0000  3.0543   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   22 13 o 55.943  10.538 49.990  0.0000  0.0000  34.886   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   22 14 o 59.474  11.282 56.138  0.0000  0.0000  39.850   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   22 15 o 41.660  12.253 37.388  0.0000  0.0000  19.996   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   22 16 o 38.446  13.721 33.310  0.0000  0.0000  16.274   13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   23 0  o 42.682  8.9519 35.965  0.0000  0.0000  19.996   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   23 1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   23 2  o 53.005  14.648 47.343  0.0000  0.0000  34.027   16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   23 3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   23 4  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   23 5  o 122.670 10.543 119.565 0.0000  0.0000  163.932  25.866  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   23 6  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 4   23 7  o 132.469 9.9974 129.114 0.0000  0.0000  190.133  26.487  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 4   23 8  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   0  0  o 383.482 8.0099 374.886 0.0000  0.0000  1473.62  61.373  1473.62  61.373  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  1  f 153.932 4.3481 110.671 0.0000  0.0000  237.570  13.363  237.570  13.363  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  2  o 335.710 8.6774 331.032 0.0000  0.0000  1130.20  58.176  1130.20  58.176  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  3  f 112.118 3.7122 1.7240  0.0000  0.0000  126.135  8.3040  126.135  8.3040  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  4  o 693.014 17.229 693.010 0.0000  0.0000  4825.76  238.477 4825.76  238.477 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  5  o 376.492 6.7802 373.056 0.0000  0.0000  1419.51  51.017  1419.51  51.017  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  6  o 30.736  2.8402 1.0600  0.0000  0.0000  9.6880   1.7181  9.6880   1.7181  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  7  o 79.776  1.9468 8.8497  0.0000  0.0000  63.759   3.1021  63.759   3.1021  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  8  o 138.887 2.9409 9.0778  0.0000  0.0000  193.187  8.1608  193.187  8.1608  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  9  o 367.866 6.7577 367.866 0.0000  0.0000  1355.98  49.681  1355.98  49.681  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  10 o 88.992  2.6059 84.833  0.0000  0.0000  79.413   4.6292  79.413   4.6292  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  11 o 175.674 3.5757 174.886 0.0000  0.0000  309.109  12.551  309.109  12.551  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  12 o 168.055 4.2230 163.972 0.0000  0.0000  283.099  14.174  283.099  14.174  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  13 o 568.705 11.511 568.705 0.0000  0.0000  3247.43  130.812 3247.43  130.812 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  14 o 600.654 12.462 600.654 0.0000  0.0000  3621.92  149.567 3621.92  149.567 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  15 o 311.331 6.7134 311.330 0.0000  0.0000  971.233  41.759  971.233  41.759  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  16 o 147.362 3.7784 144.876 0.0000  0.0000  217.622  11.120  217.622  11.120  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  17 o 295.307 5.6285 295.301 0.0000  0.0000  873.351  33.216  873.351  33.216  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  18 o 86.603  2.9002 82.719  0.0000  0.0000  75.261   5.0110  75.261   5.0110  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  19 o 159.256 3.7054 121.729 0.0000  0.0000  254.083  11.788  254.083  11.788  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  20 o 54.742  3.7854 43.595  0.0000  0.0000  30.400   4.1043  30.400   4.1043  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  21 o 366.938 7.0355 366.938 0.0000  0.0000  1348.87  51.590  1348.87  51.590  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  22 f 234.837 4.8413 234.836 0.0000  0.0000  552.406  22.717  552.406  22.717  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  23 o 406.703 8.6746 406.703 0.0000  0.0000  1658.84  70.488  1658.84  70.488  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  24 o 227.650 5.6680 223.011 0.0000  0.0000  519.572  25.771  519.572  25.771  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  25 o 77.244  5.6201 41.233  0.0000  0.0000  60.657   8.5903  60.657   8.5903  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  26 o 153.042 4.8755 152.730 0.0000  0.0000  235.089  14.890  235.089  14.890  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  27 o 86.984  6.1238 86.353  0.0000  0.0000  76.883   10.547  76.883   10.547  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  28 o 230.406 6.5154 230.406 0.0000  0.0000  533.030  29.971  533.030  29.971  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  29 o 178.458 6.7467 178.458 0.0000  0.0000  320.515  24.005  320.515  24.005  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  30 o 32.561  16.530 2.6063  0.0000  0.0000  15.892   13.315  15.892   13.315  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  31 o 44.211  11.891 12.463  0.0000  0.0000  23.433   9.0676  23.433   9.0676  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  32 o 182.275 5.6280 182.274 0.0000  0.0000  333.878  20.474  333.878  20.474  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  33 o 209.555 6.6992 209.555 0.0000  0.0000  441.829  28.014  441.829  28.014  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  34 o 167.812 6.4479 167.808 0.0000  0.0000  283.720  21.571  283.720  21.571  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  35 o 49.738  17.099 33.399  0.0000  0.0000  32.596   15.272  32.596   15.272  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  36 o 101.649 10.309 101.585 0.0000  0.0000  107.284  20.569  107.284  20.569  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  37 o 86.897  9.9146 86.710  0.0000  0.0000  78.983   16.847  78.983   16.847  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  38 o 35.566  20.468 24.275  0.0000  0.0000  17.467   22.908  17.467   22.908  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  39 o 24.660  16.993 20.612  0.0000  0.0000  -14.3650 26.201  -14.3650 26.201  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  40 o 49.513  20.134 49.241  0.0000  0.0000  35.411   19.471  35.411   19.471  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  41 o 35.299  21.197 33.821  0.0000  0.0000  15.797   26.296  15.797   26.296  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  42 o 59.829  24.764 59.363  0.0000  0.0000  54.167   29.303  54.167   29.303  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  43 f 92.409  20.845 92.409  0.0000  0.0000  103.275  33.550  103.275  33.550  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 5   0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   0  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   0  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   1  0  o 475.032 4.9018 437.095 207.400 207.400 2246.80  65.859  2271.14  65.859  -0.22  -0.11  -0.27 -0.39  -2.561859      9.803555 
1 1 1 5   1  1  o 509.280 6.4277 485.443 41.300  41.300  2625.16  92.585  2571.61  92.585  0.20   0.18   -0.02 -0.18  5.257111       12.85539 
1 1 1 5   1  2  o 172.821 2.4288 143.441 236.500 236.500 258.999  11.788  341.323  11.788  -2.03  -3.08  0.31  -0.73  -23.81776      4.857578 
1 1 1 5   1  3  o 173.194 2.4506 152.696 44.700  44.700  339.605  11.931  262.912  11.931  3.86   3.81   -0.01 -1.12  22.14067       4.901100 
1 1 1 5   1  4  o 418.954 4.2043 391.803 157.400 157.400 1881.57  49.728  1635.65  49.728  -5.78  2.41   -0.98 0.98   29.34955       8.408600 
1 1 1 5   1  5  o 600.490 5.9092 575.057 115.200 115.200 3611.71  100.364 3610.66  100.364 -0.00  0.00   0.04  0.05   0.8740234E-01  11.81833 
1 1 1 5   1  6  o 154.088 1.7000 94.754  10.100  10.100  222.299  7.3972  253.128  7.3972  3.34   0.59   -1.68 -0.62  -10.00397      3.399953 
1 1 1 5   1  7  o 599.221 5.2910 569.691 10.900  10.900  3578.16  89.674  3615.58  89.674  0.15   0.03   -0.09 -0.03  -3.122009      10.58197 
1 1 1 5   1  8  o 156.425 1.6189 150.411 142.800 142.800 235.566  7.1586  254.083  7.1586  -1.97  1.50   -0.72 2.59   -5.918808      3.237738 
1 1 1 5   1  9  o 243.314 2.3176 234.984 42.100  42.100  568.776  15.940  616.309  15.940  1.08   0.97   -0.04 -0.40  -9.767883      4.635162 
1 1 1 5   1  10 o 297.719 2.7792 285.531 145.800 145.800 755.329  23.194  1029.36  23.194  -17.38 11.82  -1.57 3.96   -46.02185      5.558371 
1 1 1 5   1  11 o 144.589 1.5514 132.993 206.700 206.700 238.859  6.2996  181.352  6.2996  -4.47  -2.25  -0.57 -0.77  19.88658       3.102738 
1 1 1 5   1  12 o 229.829 2.5958 218.122 284.300 284.300 563.812  16.847  494.517  16.847  0.63   -2.46  0.46  0.25   15.07549       5.191518 
1 1 1 5   1  13 o 283.960 3.1686 267.864 135.500 135.500 836.126  25.437  778.380  25.437  -0.64  0.63   -0.00 0.17   10.16803       6.337265 
1 1 1 5   1  14 o 685.161 6.9169 667.793 135.000 135.000 4901.17  133.962 4520.90  133.962 -1.19  1.19   0.00  0.22   27.75012       13.83373 
1 1 1 5   1  15 f 536.667 5.5059 523.280 62.200  62.200  3054.44  83.469  2720.23  83.469  1.91   3.63   0.41  -0.60  31.13770       11.01173 
1 1 1 5   1  16 o 374.443 4.0519 363.760 275.900 275.900 1292.46  42.808  1518.48  42.808  0.69   -6.59  1.33  0.28   -30.18097      8.103771 
1 1 1 5   1  17 o 381.130 3.8748 370.731 74.400  74.400  1494.00  41.759  1413.92  41.759  0.41   1.48   0.49  -0.30  10.50574       7.749628 
1 1 1 5   1  18 o 313.293 2.9709 304.469 283.600 283.600 928.329  26.296  1037.14  26.296  0.71   -2.95  0.56  0.29   -17.36572      5.941885 
1 1 1 5   1  19 o 380.282 3.5185 370.235 0.0000  0.0000  1447.14  37.845  1447.14  37.845  0.00   -0.00  -0.00 -0.31  0.000000       7.037042 
1 1 1 5   1  20 o 448.279 4.4603 436.698 227.400 227.400 2016.72  56.553  2006.75  56.553  -0.06  -0.07  0.02  -0.24  1.112518       8.920581 
1 1 1 5   1  21 o 295.707 2.9881 286.571 105.400 105.400 796.038  24.912  957.440  24.912  -2.06  7.46   1.56  0.93   -27.29102      5.976122 
1 1 1 5   1  22 o 379.580 3.5703 370.524 82.600  82.600  1407.43  38.322  1477.16  38.322  0.18   1.42   0.62  -0.16  -9.184448      7.140523 
1 1 1 5   1  23 o 119.736 2.6404 105.840 144.100 144.100 113.679  8.7812  176.674  8.7812  -7.57  5.48   -0.81 2.46   -26.30611      5.280714 
1 1 1 5   1  24 o 204.542 2.9139 188.252 76.600  76.600  401.169  16.847  436.580  16.847  0.10   0.42   0.05  -0.02  -8.656235      5.827828 
1 1 1 5   1  25 o 115.721 2.7672 105.082 226.600 226.600 120.312  9.0199  148.470  9.0199  -0.92  -0.97  0.01  -0.18  -12.16602      5.534450 
1 1 1 5   1  26 o 205.014 3.1129 198.173 300.100 300.100 404.223  18.040  437.677  18.040  0.78   -1.35  0.31  0.54   -8.159088      6.225703 
1 1 1 5   1  27 o 203.396 3.2509 195.135 319.000 319.000 358.360  18.565  474.377  18.565  8.98   -7.79  -0.44 3.11   -28.52008      6.501824 
1 1 1 5   1  28 o 392.872 4.5025 382.790 265.800 265.800 1502.40  50.015  1595.22  50.015  -0.11  -1.48  0.43  -0.06  -11.81345      9.004920 
1 1 1 5   1  29 o 64.565  3.6089 53.109  315.400 315.400 30.830   6.3950  54.405   6.3950  3.50   -3.45  -0.02 1.49   -18.25745      7.217738 
1 1 1 5   1  30 o 266.401 3.2692 259.565 185.400 185.400 690.615  24.626  732.421  24.626  -1.61  -0.15  -0.76 -0.14  -7.846466      6.538491 
1 1 1 5   1  31 f 140.860 3.6116 136.045 166.400 166.400 170.518  14.269  229.696  14.269  -1.83  0.44   -0.15 0.08   -21.00594      7.223234 
1 1 1 5   1  32 o 139.686 3.3525 133.039 128.200 128.200 181.829  13.220  210.081  13.220  -1.31  1.66   0.20  0.83   -10.11292      6.705074 
1 1 1 5   1  33 o 129.132 2.8900 124.202 126.500 126.500 147.849  10.499  187.603  10.499  -2.42  3.26   0.34  1.11   -15.39282      5.779979 
1 1 1 5   1  34 o 52.097  11.485 45.027  0.0000  0.0000  28.730   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   1  35 o 145.015 3.5424 141.164 265.000 265.000 224.542  14.508  198.007  14.508  -0.09  -1.04  0.27  -0.05  9.148926       7.084869 
1 1 1 5   1  36 o 63.536  5.2321 56.522  356.900 356.900 40.088   9.4016  41.329   9.4016  0.06   -0.00  -0.14 0.02   -0.9764709     10.46426 
1 1 1 5   1  37 o 175.640 3.9480 171.140 141.300 141.300 334.928  19.567  286.058  19.567  -0.65  0.52   -0.02 0.09   13.91183       7.895972 
1 1 1 5   1  38 o 69.399  11.175 61.987  0.0000  0.0000  49.251   15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   1  39 o 104.845 4.6870 102.163 97.900  97.900  116.160  13.888  105.852  13.888  -0.04  0.32   0.14  0.04   4.916031       9.374050 
1 1 1 5   1  40 o 41.071  15.706 32.854  0.0000  0.0000  13.363   18.040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   1  41 o 47.372  15.240 42.768  0.0000  0.0000  23.767   16.369  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   1  42 o 106.881 13.150 104.174 0.0000  0.0000  121.362  28.109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   1  43 o 92.623  13.268 88.681  0.0000  0.0000  92.203   24.578  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   1  44 o 116.160 9.9631 111.864 0.0000  0.0000  141.550  23.146  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   1  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   1  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   2  0  o 317.351 2.8977 276.886 41.800  41.800  1005.78  26.010  1009.13  26.010  0.08   0.07   -0.09 -0.81  -0.5263672     5.795348 
1 1 1 5   2  1  o 849.562 30.222 828.043 0.0000  0.0000  7348.79  513.511 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   2  2  o 383.645 4.8972 364.019 31.800  31.800  1423.61  53.117  1523.73  53.117  2.25   1.40   -0.67 -1.36  -13.04922      9.794363 
1 1 1 5   2  3  o 341.675 4.7296 293.387 83.300  83.300  1250.80  45.624  1088.97  45.624  0.51   4.28   1.13  -0.27  23.68219       9.459107 
1 1 1 5   2  4  o 357.263 3.7642 329.581 200.400 200.400 1283.68  38.036  1270.65  38.036  -0.37  -0.14  -0.97 -0.84  1.823425       7.528310 
1 1 1 5   2  5  o 614.074 6.0506 584.438 79.200  79.200  3747.01  105.088 3808.72  105.088 0.06   0.29   0.16  -0.06  -5.024475      12.10124 
1 1 1 5   2  6  o 454.427 4.0509 422.499 110.400 110.400 2065.78  52.067  2068.46  52.067  -0.00  0.01   0.04  0.03   -0.2940369     8.101836 
1 1 1 5   2  7  o 218.122 2.0843 188.337 270.800 270.800 508.070  12.838  444.836  12.838  0.11   -7.96  5.14  0.14   14.49519       4.168648 
1 1 1 5   2  8  o 131.089 1.5078 109.005 21.900  21.900  181.924  5.5837  162.119  5.5837  2.49   1.00   -1.36 -1.30  7.554192       3.015656 
1 1 1 5   2  9  o 347.348 3.1452 338.692 245.100 245.100 1261.25  30.877  1155.26  30.877  -0.73  -1.58  0.19  -0.23  15.25778       6.290368 
1 1 1 5   2  10 o 66.221  1.4481 62.337  48.200  48.200  70.393   2.4339  23.576   2.4339  10.37  11.61  0.31  -2.79  35.34931       2.896246 
1 1 1 5   2  11 o 144.170 1.5823 135.700 297.200 297.200 166.748  6.3473  253.606  6.3473  6.41   -12.49 1.79  2.50   -30.12341      3.164628 
1 1 1 5   2  12 o 127.640 1.6534 106.063 55.300  55.300  169.516  5.9655  156.535  5.9655  0.55   0.80   0.19  -0.49  5.084999       3.306779 
1 1 1 5   2  13 o 518.162 5.4495 505.233 128.700 128.700 2895.80  79.699  2493.06  79.699  -2.68  3.35   0.11  0.49   38.86267       10.89908 
1 1 1 5   2  14 o 456.877 4.6836 445.345 237.300 237.300 2132.89  60.514  2047.79  60.514  -0.18  -0.29  0.02  -0.04  9.312408       9.367207 
1 1 1 5   2  15 o 321.101 4.3461 313.112 233.600 233.600 1048.74  39.468  1015.52  39.468  -0.19  -0.26  0.04  -0.12  5.172211       8.692180 
1 1 1 5   2  16 o 325.130 3.4784 316.721 0.4000  0.4000  1023.59  31.975  1092.40  31.975  0.75   0.00   -0.12 -0.00  -10.58313      6.956852 
1 1 1 5   2  17 o 592.679 5.2356 577.683 303.200 303.200 3546.95  87.765  3488.34  87.765  0.12   -0.19  0.03  0.07   4.944092       10.47119 
1 1 1 5   2  18 o 125.821 2.8990 115.732 43.300  43.300  151.047  10.308  165.889  10.308  0.19   0.18   -0.00 -0.04  -5.898148      5.798039 
1 1 1 5   2  19 f 502.643 4.5221 490.198 173.700 173.700 2489.29  64.284  2569.80  64.284  -0.70  0.08   -0.26 0.06   -8.008759      9.044236 
1 1 1 5   2  20 o 352.463 3.2845 343.151 101.100 101.100 1163.18  32.691  1325.54  32.691  -0.93  4.74   0.99  0.41   -23.03183      6.568935 
1 1 1 5   2  21 o 359.234 3.6637 350.402 169.800 169.800 1281.63  37.225  1301.53  37.225  -0.26  0.05   -0.22 0.08   -2.769928      7.327386 
1 1 1 5   2  22 o 508.044 4.6146 495.122 273.600 273.600 2660.38  66.289  2510.86  66.289  0.10   -1.54  0.38  0.05   14.71524       9.229115 
1 1 1 5   2  23 o 269.625 3.0049 256.658 139.200 139.200 750.700  22.908  704.742  22.908  -0.48  0.41   -0.02 0.12   8.522644       6.009883 
1 1 1 5   2  24 o 245.586 3.2020 238.555 114.600 114.600 614.304  22.239  593.163  22.239  -0.36  0.79   0.63  0.73   4.304352       6.404057 
1 1 1 5   2  25 o 87.779  2.9820 80.116  150.300 150.300 80.845   7.3972  73.495   7.3972  -0.92  0.52   -0.54 0.90   4.186378       5.963960 
1 1 1 5   2  26 o 430.182 4.6715 419.330 279.400 279.400 1768.56  56.792  1944.80  56.792  0.78   -4.69  1.50  0.51   -20.48492      9.342998 
1 1 1 5   2  27 o 130.413 2.4067 123.762 219.200 219.200 172.761  8.8767  167.702  8.8767  -0.13  -0.10  -0.02 -0.09  1.939529       4.813401 
1 1 1 5   2  28 o 89.023  2.9716 74.253  2.3000  2.3000  88.767   7.4450  70.488   7.4450  1.51   0.06   -0.35 -0.03  10.26611       5.943111 
1 1 1 5   2  29 f 327.675 3.9095 319.578 137.000 137.000 1046.97  36.223  1107.58  36.223  -1.18  1.10   -0.05 0.69   -9.248444      7.818983 
1 1 1 5   2  30 o 56.328  5.2441 43.002  301.900 301.900 32.930   8.3517  30.925   8.3517  0.15   -0.24  0.39  0.80   1.779240       10.48820 
1 1 1 5   2  31 o 28.326  10.815 13.282  0.0000  0.0000  5.6314   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   2  32 o 167.840 2.9777 163.019 75.300  75.300  270.500  14.126  294.505  14.126  0.29   1.11   0.39  -0.22  -7.151199      5.955436 
1 1 1 5   2  33 o 155.327 3.6547 149.264 132.900 132.900 256.565  16.035  228.217  16.035  -0.42  0.45   0.01  0.10   9.125320       7.309337 
1 1 1 5   2  34 o 109.168 4.4190 105.338 171.500 171.500 136.300  13.554  104.468  13.554  -1.84  0.28   -0.44 0.13   14.57935       8.837967 
1 1 1 5   2  35 o 82.360  4.2392 72.976  176.400 176.400 75.786   9.8312  60.991   9.8312  -0.74  0.05   -0.18 0.02   8.981598       8.478367 
1 1 1 5   2  36 o 57.548  11.966 48.557  0.0000  0.0000  35.077   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   2  37 o 40.834  15.516 27.997  0.0000  0.0000  12.790   17.515  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   2  38 o 155.733 3.6570 151.644 221.500 221.500 217.717  16.035  271.168  16.035  -0.83  -0.74  -0.01 -0.10  -17.16106      7.314065 
1 1 1 5   2  39 f 142.600 7.1285 138.769 0.0000  0.0000  205.595  20.330  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   2  40 o 42.190  15.133 26.819  0.0000  0.0000  16.608   16.274  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   2  41 o 59.683  15.190 56.409  0.0000  0.0000  39.516   18.183  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   2  42 o 95.075  11.721 91.522  0.0000  0.0000  94.971   22.287  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   2  43 o 78.844  12.984 75.236  0.0000  0.0000  66.671   20.474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   2  44 o 77.493  17.977 73.109  0.0000  0.0000  71.825   27.346  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   2  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   2  49 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   3  0  o 548.402 4.8462 519.378 169.300 169.300 2969.97  75.165  3051.76  75.165  -0.62  0.12   -0.24 0.09   -7.457947      9.692471 
1 1 1 5   3  1  o 218.571 2.5612 184.156 227.500 227.500 516.375  15.797  440.875  15.797  -2.07  -2.26  0.05  -0.61  17.27119       5.122430 
1 1 1 5   3  2  o 281.841 3.2573 196.820 64.600  64.600  810.880  25.962  778.809  25.962  0.02   0.05   0.00  -0.00  5.689514       6.514549 
1 1 1 5   3  3  o 170.192 2.5498 103.625 112.500 112.500 277.038  12.265  302.762  12.265  -0.38  0.92   0.24  0.24   -7.557129      5.099616 
1 1 1 5   3  4  o 147.053 1.7461 119.234 5.1000  5.1000  186.267  7.2063  248.547  7.2063  8.22   0.73   -2.35 -0.42  -21.17606      3.492261 
1 1 1 5   3  5  o 186.195 2.0764 111.389 160.100 160.100 333.210  10.929  360.651  10.929  -1.14  0.41   -0.35 0.29   -7.368988      4.152847 
1 1 1 5   3  6  o 312.334 3.2495 304.117 355.700 355.700 930.810  28.682  1023.06  28.682  1.97   -0.15  -0.41 0.06   -14.76794      6.498927 
1 1 1 5   3  7  f 264.319 2.4953 252.464 39.000  39.000  754.756  18.612  645.468  18.612  4.45   3.60   -0.30 -1.42  20.67354       4.990634 
1 1 1 5   3  8  o 311.361 2.8830 304.562 195.700 195.700 963.883  25.389  976.673  25.389  -0.50  -0.14  -1.16 -0.71  -2.053894      5.766037 
1 1 1 5   3  9  o 73.621  1.1699 55.554  73.100  73.100  67.673   2.3862  42.236   2.3862  1.93   6.35   1.69  -1.14  17.27566       2.339814 
1 1 1 5   3  10 o 348.776 3.2295 339.135 162.100 162.100 1161.22  31.832  1275.95  31.832  -2.70  0.87   -0.54 0.39   -16.44736      6.458986 
1 1 1 5   3  11 o 217.927 2.4087 208.880 152.200 152.200 489.172  14.842  461.396  14.842  -1.30  0.69   -0.52 0.77   6.372650       4.817387 
1 1 1 5   3  12 o 216.399 2.4603 205.730 226.200 226.200 500.769  15.033  437.296  15.033  -3.66  -3.82  0.10  -2.31  14.66576       4.920690 
1 1 1 5   3  13 o 423.003 4.4662 412.198 202.700 202.700 1936.79  53.308  1651.92  53.308  -2.76  -1.15  -0.18 -0.18  33.67172       8.932317 
1 1 1 5   3  14 o 126.004 2.9931 110.130 215.200 215.200 180.970  10.595  138.161  10.595  -3.50  -2.47  -0.44 -1.24  16.98701       5.986243 
1 1 1 5   3  15 o 646.471 6.6140 629.998 348.100 348.100 4385.70  120.837 3995.08  120.837 1.64   -0.35  -0.16 0.07   30.21179       13.22797 
1 1 1 5   3  16 o 76.769  1.6825 60.994  23.300  23.300  67.386   3.6270  51.065   3.6270  1.88   0.81   -0.37 -0.39  10.63035       3.364924 
1 1 1 5   3  17 o 143.545 1.8113 119.085 160.400 160.400 197.960  7.3495  214.377  7.3495  -0.96  0.34   -0.37 0.30   -5.718445      3.622554 
1 1 1 5   3  18 o 488.461 4.4340 476.338 208.400 208.400 2252.67  61.182  2528.37  61.182  -3.35  -1.81  -0.33 -0.51  -28.22150      8.867981 
1 1 1 5   3  19 o 363.975 3.3601 354.718 225.200 225.200 1398.98  34.552  1254.19  34.552  -2.28  -2.30  0.00  -0.66  19.89078       6.720107 
1 1 1 5   3  20 o 462.419 4.1456 450.747 276.100 276.100 2103.49  54.215  2177.65  54.215  0.04   -0.40  0.08  0.02   -8.019043      8.291145 
1 1 1 5   3  21 o 538.726 4.8110 525.292 222.700 222.700 2937.66  73.304  2876.09  73.304  -0.41  -0.38  -0.03 -0.35  5.713867       9.621970 
1 1 1 5   3  22 o 170.044 2.2826 159.057 312.000 312.000 283.004  10.977  295.603  10.977  0.41   -0.46  0.05  0.51   -3.704681      4.565270 
1 1 1 5   3  23 o 429.367 3.9908 418.644 8.1000  8.1000  1916.22  48.440  1777.34  48.440  1.10   0.16   -0.14 -0.04  16.17230       7.981620 
1 1 1 5   3  24 o 198.074 2.6152 187.072 113.200 113.200 392.960  14.651  392.244  14.651  -0.01  0.03   0.25  0.26   0.1806946      5.230395 
1 1 1 5   3  25 o 129.071 2.3923 99.821  207.300 207.300 165.841  8.7335  167.559  8.7335  -0.12  -0.06  -0.32 -0.45  -0.6655579     4.784645 
1 1 1 5   3  26 o 284.352 3.3828 277.220 316.200 316.200 825.961  27.203  793.938  27.203  0.24   -0.23  -0.00 0.07   5.630829       6.765573 
1 1 1 5   3  27 o 180.697 2.5119 173.282 148.400 148.400 329.964  12.838  323.712  12.838  -0.09  0.05   -0.02 0.04   1.729950       5.023879 
1 1 1 5   3  28 o 249.963 3.5440 244.017 126.400 126.400 620.365  25.055  632.058  25.055  -0.26  0.35   0.20  0.65   -2.338837      7.087949 
1 1 1 5   3  29 o 232.280 3.2265 226.380 342.900 342.900 523.629  21.189  558.181  21.189  0.57   -0.18  -0.10 0.06   -7.437622      6.452986 
1 1 1 5   3  30 o 147.523 2.9983 141.467 295.100 295.100 226.499  12.504  209.795  12.504  0.40   -0.86  0.30  0.36   5.661285       5.996566 
1 1 1 5   3  31 o 53.532  5.7779 40.947  313.900 313.900 15.653   7.8267  47.056   7.8267  0.45   -0.47  0.00  0.02   -29.85221      11.55584 
1 1 1 5   3  32 o 339.789 4.2910 331.123 204.000 204.000 1181.94  41.234  1138.89  41.234  -0.58  -0.26  -0.18 -0.20  6.334412       8.581914 
1 1 1 5   3  33 o 125.929 3.6586 121.181 356.600 356.600 155.581  13.029  162.882  13.029  0.11   -0.01  -0.03 0.00   -2.899170      7.317226 
1 1 1 5   3  34 o 106.377 3.5555 97.960  351.300 351.300 108.715  10.690  118.547  10.690  0.68   -0.10  -0.45 0.14   -4.620903      7.110989 
1 1 1 5   3  35 o 215.291 3.4407 209.838 192.100 192.100 461.349  20.951  468.889  20.951  -0.02  -0.00  -0.00 -0.00  -1.751205      6.881326 
1 1 1 5   3  36 o 98.010  7.6692 92.562  0.0000  0.0000  96.975   15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   3  37 o 274.039 4.4225 267.038 18.200  18.200  780.432  34.266  732.374  34.266  0.67   0.22   -0.15 -0.11  8.768494       8.845068 
1 1 1 5   3  38 o 66.774  12.785 60.684  0.0000  0.0000  47.390   16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   3  39 o 59.146  15.144 54.193  0.0000  0.0000  38.179   17.992  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   3  40 o 85.072  9.5367 79.154  0.0000  0.0000  74.163   16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   3  41 o 101.330 10.997 97.660  0.0000  0.0000  106.711  22.287  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   3  42 o 48.467  17.814 35.379  0.0000  0.0000  23.433   22.669  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   3  43 o 36.493  16.684 30.963  0.0000  0.0000  -11.5015 27.489  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   3  44 o 62.311  19.982 54.725  0.0000  0.0000  47.581   28.157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   3  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   3  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   4  0  o 254.630 2.3705 208.759 195.600 195.600 697.201  17.038  601.848  17.038  -4.98  -1.39  -1.20 -0.72  18.72375       4.740905 
1 1 1 5   4  1  o 320.038 2.9283 311.405 152.800 152.800 978.726  26.487  1072.22  26.487  -1.79  0.92   -0.24 0.33   -14.60626      5.856699 
1 1 1 5   4  2  o 236.891 2.4150 227.652 160.900 160.900 572.928  16.178  550.068  16.178  -1.26  0.44   -1.12 0.88   4.824982       4.829946 
1 1 1 5   4  3  o 186.426 2.0013 176.563 67.600  67.600  389.238  10.499  308.441  10.499  2.76   6.69   1.32  -1.31  21.66997       4.002585 
1 1 1 5   4  4  o 276.270 3.0000 269.833 92.500  92.500  789.547  23.433  738.625  23.433  -0.09  1.99   1.02  0.09   9.215912       6.000003 
1 1 1 5   4  5  o 181.404 1.9751 164.473 9.4000  9.4000  351.345  10.118  307.773  10.118  2.45   0.40   -0.68 -0.23  12.00964       3.950248 
1 1 1 5   4  6  o 250.913 2.6904 243.216 22.500  22.500  644.657  19.090  615.593  19.090  1.68   0.69   -1.39 -1.39  5.791626       5.380789 
1 1 1 5   4  7  o 230.523 2.4449 222.997 286.100 286.100 539.139  15.940  524.440  15.940  0.27   -0.94  1.48  0.93   3.188171       4.889746 
1 1 1 5   4  8  o 101.567 1.2418 83.066  346.700 346.700 120.790  3.5316  86.953   3.5316  5.54   -1.31  -1.48 0.74   16.65710       2.483619 
1 1 1 5   4  9  o 217.224 2.1408 209.701 200.100 200.100 532.792  13.076  415.056  13.076  -8.21  -3.00  -1.30 -1.09  27.09998       4.281558 
1 1 1 5   4  10 o 286.250 2.7358 272.115 255.000 255.000 842.807  22.144  797.326  22.144  -0.34  -1.27  0.46  -0.27  7.944305       5.471680 
1 1 1 5   4  11 o 459.916 4.5202 450.438 329.800 329.800 2086.21  58.796  2150.50  58.796  1.56   -0.91  -1.06 1.86   -6.988708      9.040495 
1 1 1 5   4  12 o 278.751 3.0529 270.585 248.800 248.800 866.812  23.957  692.954  23.957  -2.45  -6.33  0.74  -0.67  31.18527       6.105889 
1 1 1 5   4  13 o 352.828 4.4491 344.207 111.800 111.800 1324.77  44.336  1169.96  44.336  -0.85  2.12   0.25  0.24   21.93939       8.898252 
1 1 1 5   4  14 o 193.821 2.3346 183.224 297.900 297.900 391.385  12.790  360.460  12.790  0.52   -0.99  0.19  0.28   7.977783       4.669102 
1 1 1 5   4  15 o 160.156 1.9071 144.747 173.700 173.700 252.365  8.6381  260.764  8.6381  -0.70  0.08   -1.09 0.24   -2.622284      3.814173 
1 1 1 5   4  16 o 229.088 2.4944 216.699 261.800 261.800 487.454  16.131  563.908  16.131  -0.38  -2.60  0.43  -0.13  -16.68658      4.988858 
1 1 1 5   4  17 o 392.636 3.9969 383.152 348.700 348.700 1567.31  44.383  1518.87  44.383  0.69   -0.14  -0.36 0.15   6.168549       7.993839 
1 1 1 5   4  18 o 181.341 1.8919 169.449 307.100 307.100 307.486  9.6880  351.058  9.6880  1.53   -2.02  0.21  0.74   -12.01384      3.783875 
1 1 1 5   4  19 o 416.838 3.8050 406.224 172.400 172.400 1733.72  44.861  1744.17  44.861  -0.06  0.01   -0.06 0.02   -1.253662      7.609996 
1 1 1 5   4  20 f 332.253 3.0595 323.499 55.700  55.700  1055.70  28.730  1154.59  28.730  0.97   1.42   0.11  -0.29  -14.88086      6.118946 
1 1 1 5   4  21 o 321.089 3.0639 312.898 166.700 166.700 1016.52  27.823  1047.02  27.823  -0.20  0.05   -0.04 0.02   -4.748810      6.127751 
1 1 1 5   4  22 o 323.863 3.4810 314.430 279.400 279.400 1074.89  31.880  1025.35  31.880  0.13   -0.80  0.27  0.09   7.647888       6.961910 
1 1 1 5   4  23 o 386.408 4.1798 376.598 123.200 123.200 1532.28  45.672  1459.26  45.672  -0.19  0.29   0.02  0.04   9.448273       8.359614 
1 1 1 5   4  24 o 322.995 3.1292 315.199 81.900  81.900  1052.46  28.587  1036.33  28.587  0.05   0.38   0.40  -0.11  2.497070       6.258399 
1 1 1 5   4  25 o 233.565 2.8563 226.985 160.400 160.400 574.073  18.851  518.808  18.851  -2.03  0.72   -0.40 0.33   11.83067       5.712555 
1 1 1 5   4  26 o 101.825 3.6329 94.139  85.600  85.600  117.019  10.404  91.535   10.404  0.17   2.18   0.63  -0.10  12.51402       7.265880 
1 1 1 5   4  27 o 274.682 3.4327 267.518 223.500 223.500 874.973  26.439  645.611  26.439  -4.23  -4.02  -0.02 -0.38  41.75038       6.865431 
1 1 1 5   4  28 o 269.032 3.4734 262.081 303.500 303.500 771.507  26.391  680.975  26.391  0.95   -1.43  0.08  0.19   16.82565       6.946743 
1 1 1 5   4  29 o 141.416 2.7925 137.160 92.200  92.200  179.109  11.120  222.728  11.120  -0.10  2.69   0.47  0.04   -15.42253      5.584939 
1 1 1 5   4  30 o 54.679  5.3669 37.416  96.800  96.800  23.814   7.9222  37.988   7.9222  -0.16  1.36   0.37  0.09   -13.61266      10.73378 
1 1 1 5   4  31 o 115.288 2.7971 109.418 44.400  44.400  138.686  9.1153  127.805  9.1153  0.22   0.21   -0.00 -0.07  4.719086       5.594282 
1 1 1 5   4  32 o 209.629 3.6837 204.339 338.100 338.100 414.388  21.810  468.651  21.810  0.60   -0.24  -0.04 0.04   -12.94246      7.367306 
1 1 1 5   4  33 o 110.359 3.7500 105.112 69.200  69.200  128.998  11.692  115.779  11.692  0.30   0.79   0.34  -0.30  5.989326       7.499965 
1 1 1 5   4  34 o 186.855 3.3890 181.898 98.600  98.600  366.712  17.897  334.307  17.897  -0.24  1.57   0.63  0.20   8.671066       6.777977 
1 1 1 5   4  35 o 165.266 3.7777 161.066 30.800  30.800  277.420  17.658  271.216  17.658  0.15   0.09   -0.09 -0.17  1.876999       7.555481 
1 1 1 5   4  36 o 123.406 4.4046 118.587 75.900  75.900  158.587  15.367  147.945  15.367  0.07   0.27   0.11  -0.06  4.311958       8.809284 
1 1 1 5   4  37 o 78.756  7.2414 72.142  0.0000  0.0000  62.614   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   4  38 o 86.388  10.110 82.180  0.0000  0.0000  76.215   17.467  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   4  39 o 196.020 4.2270 191.132 33.000  33.000  380.647  23.433  394.678  23.433  0.25   0.16   -0.08 -0.18  -3.578934      8.453900 
1 1 1 5   4  40 o 89.923  9.3938 86.616  0.0000  0.0000  82.897   16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   4  41 o 127.009 9.8259 122.237 0.0000  0.0000  166.796  24.960  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   4  42 o 41.824  16.664 33.201  0.0000  0.0000  13.220   20.903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   4  43 f 48.914  19.193 41.518  0.0000  0.0000  22.478   27.346  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   4  44 o 187.508 8.4373 182.760 0.0000  0.0000  364.564  31.641  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   4  45 o 46.856  16.688 36.209  0.0000  0.0000  24.673   19.758  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   4  46 o 30.886  14.260 23.791  0.0000  0.0000  -9.9743  20.665  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   4  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   4  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   5  0  f 249.021 2.6306 234.737 202.800 202.800 546.011  18.421  699.874  18.421  -8.82  -3.71  -1.32 -1.35  -30.89340      5.261157 
1 1 1 5   5  1  o 178.283 1.7474 166.920 254.900 254.900 288.206  8.7812  349.149  8.7812  -1.15  -4.26  0.91  -0.53  -17.09189      3.494855 
1 1 1 5   5  2  o 255.672 2.4839 236.412 219.100 219.100 591.110  17.897  720.300  17.897  -9.18  -7.45  -0.85 -4.05  -25.26466      4.967779 
1 1 1 5   5  3  o 339.233 3.3731 329.069 5.9000  5.9000  1231.57  32.309  1075.56  32.309  5.32   0.55   -1.28 -0.27  22.99454       6.746237 
1 1 1 5   5  4  o 36.780  1.1928 12.076  116.500 116.500 13.554   1.2408  13.506   1.2408  -0.00  0.00   0.06  0.08   0.6487656E-01  2.385541 
1 1 1 5   5  5  o 280.475 3.0641 271.273 123.900 123.900 723.020  24.244  854.786  24.244  -3.64  5.43   0.65  1.58   -23.48984      6.128231 
1 1 1 5   5  6  o 58.715  1.1174 46.626  205.600 205.600 43.524   1.8135  26.487   1.8135  -5.15  -2.47  -1.22 -1.52  14.50859       2.234732 
1 1 1 5   5  7  o 236.526 2.5795 227.573 78.000  78.000  523.295  17.228  597.553  17.228  0.69   3.25   0.75  -0.33  -15.69775      5.159025 
1 1 1 5   5  8  f 99.425  1.3479 81.638  185.200 185.200 111.006  3.7702  87.431   3.7702  -2.08  -0.19  -0.41 -0.08  11.85607       2.695710 
1 1 1 5   5  9  o 234.921 2.2770 227.103 343.300 343.300 545.438  15.129  558.753  15.129  0.59   -0.18  -0.66 0.44   -2.833939      4.553912 
1 1 1 5   5  10 o 198.391 2.1608 180.512 159.200 159.200 404.223  12.122  383.320  12.122  -0.59  0.22   -0.18 0.16   5.268188       4.321650 
1 1 1 5   5  11 o 104.078 1.9620 47.985  316.400 316.400 106.043  5.7746  110.672  5.7746  0.34   -0.32  -0.04 0.70   -2.223923      3.923946 
1 1 1 5   5  12 o 320.426 4.0641 311.986 192.600 192.600 1081.76  36.795  974.764  36.795  -1.86  -0.42  -0.33 -0.16  16.69611       8.128139 
1 1 1 5   5  13 o 364.799 3.8644 356.308 27.600  27.600  1384.62  39.850  1279.91  39.850  1.77   0.93   -0.29 -0.42  14.35126       7.728714 
1 1 1 5   5  14 o 267.987 2.9740 257.672 236.800 236.800 750.652  22.526  687.036  22.526  -0.05  -0.07  0.00  -0.00  11.86926       5.947998 
1 1 1 5   5  15 o 104.454 1.7775 90.371  14.100  14.100  134.820  5.1542  86.142   5.1542  9.24   2.32   -2.46 -1.32  23.30146       3.555033 
1 1 1 5   5  16 o 316.655 3.3171 307.669 190.100 190.100 956.629  29.684  1051.12  29.684  -2.67  -0.47  -0.76 -0.28  -14.92059      6.634184 
1 1 1 5   5  17 o 261.277 2.7318 252.890 335.300 335.300 689.661  20.187  676.250  20.187  0.12   -0.06  -0.04 0.05   2.566315       5.463573 
1 1 1 5   5  18 o 66.145  1.8564 56.011  168.700 168.700 33.264   3.3884  55.694   3.3884  -3.35  0.67   -0.64 0.27   -16.95533      3.712898 
1 1 1 5   5  19 o 152.349 1.8106 126.569 22.600  22.600  212.038  7.7790  253.176  7.7790  5.41   2.25   -2.24 -2.25  -13.50131      3.621180 
1 1 1 5   5  20 o 282.796 2.9992 272.310 209.000 209.000 849.059  23.957  752.943  23.957  -0.58  -0.32  -0.02 -0.03  16.99393       5.998471 
1 1 1 5   5  21 o 307.568 3.1058 299.162 187.100 187.100 970.612  27.012  923.222  27.012  -1.97  -0.25  -1.50 -0.38  7.703979       6.211550 
1 1 1 5   5  22 o 214.084 2.3280 206.494 128.400 128.400 485.783  14.079  432.094  14.079  -1.40  1.77   0.14  0.60   12.53938       4.656072 
1 1 1 5   5  23 o 160.915 1.9713 144.397 257.800 257.800 258.235  8.9721  259.858  8.9721  -0.02  -0.09  0.38  -0.17  -0.5041809     3.942628 
1 1 1 5   5  24 o 80.489  2.2485 69.724  112.400 112.400 76.836   5.0588  53.833   5.0588  -1.04  2.53   0.33  0.33   14.28951       4.497084 
1 1 1 5   5  25 o 251.307 2.5715 242.694 3.6000  3.6000  634.492  18.278  629.862  18.278  0.19   0.01   -0.57 -0.07  0.9210358      5.143019 
1 1 1 5   5  26 o 179.940 2.1958 170.959 283.100 283.100 338.459  11.167  309.920  11.167  0.38   -1.61  0.48  0.24   7.930130       4.391639 
1 1 1 5   5  27 o 117.918 2.6188 113.244 119.300 119.300 137.111  8.7335  141.359  8.7335  -0.16  0.29   0.26  0.42   -1.801018      5.237577 
1 1 1 5   5  28 o 134.808 2.5410 128.155 115.600 115.600 179.872  9.6880  184.120  9.6880  -0.20  0.42   0.76  0.94   -1.575378      5.081905 
1 1 1 5   5  29 o 263.542 3.0431 256.903 19.700  19.700  724.881  22.669  667.708  22.669  0.60   0.21   -0.05 -0.04  10.84711       6.086134 
1 1 1 5   5  30 o 105.446 3.0853 100.012 203.900 203.900 99.982   9.1630  123.558  9.1630  -0.58  -0.26  -0.04 -0.04  -11.17901      6.170557 
1 1 1 5   5  31 o 78.982  4.3016 67.536  72.900  72.900  71.348   9.5448  54.596   9.5448  0.46   1.50   0.49  -0.33  10.60435       8.603204 
1 1 1 5   5  32 o 136.489 3.3378 132.928 128.000 128.000 187.031  12.885  186.792  12.885  -0.01  0.01   0.15  0.62   0.8740234E-01  6.675570 
1 1 1 5   5  33 o 158.154 3.1594 153.650 280.500 280.500 242.057  14.126  259.810  14.126  0.11   -0.62  0.21  0.08   -5.612686      6.318866 
1 1 1 5   5  34 o 201.249 3.5537 195.931 349.100 349.100 345.761  20.044  472.134  20.044  4.67   -0.90  -0.45 0.18   -31.39731      7.107337 
1 1 1 5   5  35 o 193.563 3.6114 188.704 54.000  54.000  360.221  19.758  392.626  19.758  0.61   0.85   0.10  -0.32  -8.370560      7.222794 
1 1 1 5   5  36 o 152.410 3.8768 148.508 275.600 275.600 242.295  16.703  224.924  16.703  0.03   -0.35  0.10  0.02   5.698959       7.753613 
1 1 1 5   5  37 o 122.271 4.7916 116.798 256.800 256.800 157.108  16.560  144.652  16.560  -0.12  -0.50  0.30  -0.15  5.093582       9.583189 
1 1 1 5   5  38 o 124.647 7.3320 120.083 0.0000  0.0000  157.251  18.278  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   5  39 o 37.260  14.471 27.498  0.0000  0.0000  10.118   15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   5  40 o 157.270 6.1753 153.288 0.0000  0.0000  250.313  19.424  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   5  41 o 47.512  17.052 42.795  0.0000  0.0000  22.860   20.665  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   5  42 o 135.171 6.5670 131.747 0.0000  0.0000  186.124  17.753  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   5  43 o 209.012 6.2106 203.721 0.0000  0.0000  445.266  25.962  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   5  44 o 52.594  15.345 48.094  0.0000  0.0000  32.500   17.133  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   5  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   5  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   5  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   5  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   6  0  o 406.228 3.9130 393.624 36.000  36.000  1810.51  44.813  1502.16  44.813  8.58   6.23   -0.65 -2.01  37.95227       7.826014 
1 1 1 5   6  1  o 145.424 1.8055 132.875 357.100 357.100 248.261  7.3495  177.772  7.3495  6.64   -0.34  -1.12 0.12   24.23552       3.611070 
1 1 1 5   6  2  o 290.622 2.6476 280.359 244.800 244.800 836.746  21.762  853.641  21.762  -0.11  -0.23  0.09  -0.11  -2.906555      5.295117 
1 1 1 5   6  3  o 446.441 4.3199 435.449 344.000 344.000 1987.56  54.549  2005.27  54.549  0.20   -0.06  -0.28 0.17   -1.982941      8.639889 
1 1 1 5   6  4  o 458.105 4.8373 446.302 14.900  14.900  1994.82  62.614  2213.25  62.614  2.35   0.63   -0.32 -0.18  -23.84097      9.674596 
1 1 1 5   6  5  o 353.721 3.4940 343.185 212.900 212.900 1373.98  34.839  1136.31  34.839  -7.17  -4.64  -0.63 -1.41  33.59503       6.988012 
1 1 1 5   6  6  o 171.375 1.9417 158.026 230.800 230.800 309.682  9.4016  278.279  9.4016  -0.91  -1.12  0.08  -0.38  9.161911       3.883345 
1 1 1 5   6  7  o 171.616 2.0464 163.702 227.100 227.100 331.301  9.8789  260.048  9.8789  -4.30  -4.62  0.11  -1.47  20.75914       4.092788 
1 1 1 5   6  8  o 278.851 2.9349 268.675 269.800 269.800 788.831  23.146  767.165  23.146  -0.00  -0.11  0.02  -0.00  3.885010       5.869811 
1 1 1 5   6  9  o 365.653 3.7568 357.156 299.300 299.300 1309.64  38.847  1366.67  38.847  0.68   -1.22  0.43  0.71   -7.798401      7.513663 
1 1 1 5   6  10 o 985.791 9.3933 960.825 316.000 316.000 10332.45 261.576 9203.35  261.576 0.06   -0.06  -0.00 0.00   57.26892       18.78655 
1 1 1 5   6  11 o 495.207 6.0469 481.208 81.500  81.500  2689.01  84.424  2234.78  84.424  1.20   7.99   1.43  -0.44  45.86346       12.09376 
1 1 1 5   6  12 o 452.344 4.6913 441.166 321.900 321.900 2172.54  59.941  1927.96  59.941  2.31   -1.81  -0.09 0.38   27.03540       9.382645 
1 1 1 5   6  13 o 628.791 6.4621 613.525 21.500  21.500  4107.18  114.872 3820.41  114.872 2.79   1.10   -0.68 -0.63  22.80359       12.92429 
1 1 1 5   6  14 o 521.617 5.4319 507.987 327.800 327.800 2889.50  80.033  2565.79  80.033  2.65   -1.67  -0.19 0.40   31.02972       10.86377 
1 1 1 5   6  15 o 208.499 2.3816 198.687 135.400 135.400 389.094  13.983  483.159  13.983  -5.58  5.51   -0.03 2.33   -22.55748      4.763142 
1 1 1 5   6  16 o 231.948 2.3170 224.309 144.200 144.200 600.321  15.129  479.388  15.129  -3.52  2.54   -0.17 0.50   26.06892       4.633926 
1 1 1 5   6  17 o 231.076 2.3905 223.946 236.300 236.300 564.385  15.606  504.730  15.606  -2.10  -3.15  0.64  -1.53  12.90811       4.781056 
1 1 1 5   6  18 o 329.952 3.1973 318.958 332.900 332.900 1055.70  29.828  1123.71  29.828  3.35   -1.71  -1.86 2.57   -10.30554      6.394560 
1 1 1 5   6  19 o 584.907 5.3227 570.176 186.300 186.300 3758.32  87.765  3114.28  87.765  -7.05  -0.78  -0.68 -0.15  55.05450       10.64537 
1 1 1 5   6  20 o 250.570 2.5785 239.077 167.800 167.800 679.352  18.231  579.084  18.231  -3.56  0.77   -0.61 0.28   20.00797       5.156971 
1 1 1 5   6  21 o 304.358 3.8973 296.636 88.200  88.200  929.617  33.550  925.704  33.550  0.00   0.04   0.09  -0.01  0.6429138      7.794599 
1 1 1 5   6  22 o 138.901 1.9687 129.288 151.700 151.700 186.792  7.7313  199.344  7.7313  -1.42  0.76   -0.79 1.20   -4.518112      3.937354 
1 1 1 5   6  23 o 170.985 2.1124 164.937 196.400 196.400 284.674  10.213  300.471  10.213  -1.37  -0.40  -0.96 -0.62  -4.619308      4.224708 
1 1 1 5   6  24 o 60.727  2.7687 54.797  351.700 351.700 51.208   4.5338  24.960   4.5338  7.31   -1.07  -1.70 0.51   21.61159       5.537385 
1 1 1 5   6  25 o 138.135 2.0710 132.952 347.100 347.100 209.031  8.0654  173.668  8.0654  1.88   -0.43  -0.24 0.12   12.80038       4.141963 
1 1 1 5   6  26 o 56.976  2.9264 49.634  8.4000  8.4000  43.858   4.5338  22.860   4.5338  3.08   0.46   -0.44 -0.13  18.42759       5.852869 
1 1 1 5   6  27 o 120.623 2.0143 115.415 42.800  42.800  145.272  6.8723  145.988  6.8723  0.02   0.02   -0.01 -0.09  -0.2967377     4.028607 
1 1 1 5   6  28 o 204.252 2.4045 198.194 88.500  88.500  406.800  13.888  428.801  13.888  0.00   0.15   0.01  -0.00  -5.385696      4.809087 
1 1 1 5   6  29 o 69.885  4.1338 65.577  153.500 153.500 79.174   7.3018  26.057   7.3018  -3.13  1.56   -0.13 0.17   38.00331       8.267550 
1 1 1 5   6  30 f 187.900 2.7304 183.069 10.900  10.900  345.475  14.508  362.178  14.508  0.75   0.14   -0.43 -0.17  -4.444763      5.460842 
1 1 1 5   6  31 o 97.031  3.2829 89.751  322.500 322.500 84.758   8.9721  104.659  8.9721  1.38   -1.06  -0.14 0.53   -10.25498      6.565859 
1 1 1 5   6  32 o 26.159  10.456 4.2071  0.0000  0.0000  3.5316   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   6  33 o 128.972 2.8406 123.971 62.100  62.100  160.257  10.356  173.334  10.356  0.11   0.20   0.02  -0.03  -5.069489      5.681192 
1 1 1 5   6  34 f 191.052 3.0396 186.217 52.700  52.700  379.741  16.417  352.681  16.417  0.04   0.06   0.00  -0.00  7.081726       6.079296 
1 1 1 5   6  35 o 173.360 3.4726 169.569 312.700 312.700 325.287  16.990  279.043  16.990  1.90   -2.05  0.08  0.98   13.33774       6.945252 
1 1 1 5   6  36 o 318.825 3.9432 310.840 356.400 356.400 1039.86  35.554  1004.78  35.554  0.65   -0.04  -0.36 0.05   5.501007       7.886328 
1 1 1 5   6  37 o 96.518  7.7382 93.026  0.0000  0.0000  94.351   14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   6  38 o 135.055 3.6612 131.641 21.300  21.300  187.460  13.983  179.872  13.983  0.16   0.06   -0.06 -0.06  2.809265       7.322320 
1 1 1 5   6  39 o 145.233 5.8656 141.556 0.0000  0.0000  213.040  17.038  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   6  40 o 166.246 6.3299 162.037 0.0000  0.0000  280.331  21.046  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   6  41 f 51.639  16.208 48.042  0.0000  0.0000  29.971   18.612  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   6  42 o 139.092 8.0288 135.571 0.0000  0.0000  199.391  22.335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   6  43 o 64.554  16.291 60.580  0.0000  0.0000  49.108   21.046  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   6  44 o 55.176  17.828 51.289  0.0000  0.0000  37.225   22.383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   6  45 o 124.017 10.332 120.716 0.0000  0.0000  164.934  25.628  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   6  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   6  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   7  0  o 237.330 2.4101 220.058 14.800  14.800  563.955  16.178  562.953  16.178  0.03   0.01   -0.34 -0.19  0.2111359      4.820246 
1 1 1 5   7  1  o 544.424 5.4887 530.354 337.700 337.700 2773.68  84.376  3171.60  84.376  3.93   -1.61  -0.40 0.40   -36.54541      10.97745 
1 1 1 5   7  2  o 607.100 6.4174 591.729 121.800 121.800 3695.04  110.195 3694.18  110.195 -0.00  0.00   0.00  0.00   0.7073975E-01  12.83471 
1 1 1 5   7  3  o 538.343 5.6683 524.453 220.000 220.000 3041.03  86.237  2769.00  86.237  -2.00  -1.68  -0.08 -0.46  25.26520       11.33654 
1 1 1 5   7  4  f 798.446 8.1260 778.215 212.200 212.200 6591.55  183.451 6207.57  183.451 -1.33  -0.83  -0.14 -0.30  24.04596       16.25205 
1 1 1 5   7  5  o 251.894 2.5669 245.708 74.100  74.100  611.154  18.278  658.735  18.278  0.80   2.81   1.49  -0.92  -9.444656      5.133729 
1 1 1 5   7  6  o 238.132 2.5722 228.631 181.900 181.900 573.882  17.324  560.662  17.324  -0.27  -0.01  -0.17 -0.01  2.775665       5.144397 
1 1 1 5   7  7  o 394.271 4.1342 384.270 357.400 357.400 1572.17  46.101  1539.48  46.101  0.10   -0.00  -0.02 0.00   4.145752       8.268427 
1 1 1 5   7  8  o 329.333 3.8992 322.467 228.300 228.300 1070.07  36.318  1100.85  36.318  -0.89  -0.99  0.25  -2.17  -4.673401      7.798384 
1 1 1 5   7  9  o 485.546 4.9575 473.743 58.800  58.800  2491.05  68.007  2233.34  68.007  1.76   2.91   0.28  -0.53  26.53824       9.915030 
1 1 1 5   7  10 o 459.665 5.8409 447.124 33.300  33.300  2318.67  75.690  1923.81  75.690  5.55   3.64   -0.44 -1.01  42.95184       11.68173 
1 1 1 5   7  11 o 233.433 2.6911 215.123 357.400 357.400 570.732  17.753  520.097  17.753  1.51   -0.07  -0.40 0.04   10.84576       5.382140 
1 1 1 5   7  12 o 543.522 5.5926 529.890 254.700 254.700 3142.63  85.856  2781.41  85.856  -0.57  -2.07  0.16  -0.10  33.22986       11.18524 
1 1 1 5   7  13 o 226.575 2.5690 216.415 300.200 300.200 558.992  16.417  470.034  16.417  2.05   -3.52  0.43  0.75   19.63095       5.137975 
1 1 1 5   7  14 o 394.062 4.0625 382.691 209.500 209.500 1792.85  44.908  1332.65  44.908  -12.04 -6.80  -0.87 -1.45  58.39224       8.125063 
1 1 1 5   7  15 o 203.431 2.3577 195.997 215.100 215.100 434.432  13.554  394.010  13.554  -0.46  -0.32  -0.02 -0.06  9.935135       4.715330 
1 1 1 5   7  16 o 330.510 3.5230 321.642 179.400 179.400 1165.33  32.882  1023.49  32.882  -4.06  0.04   -0.93 0.02   21.45712       7.046013 
1 1 1 5   7  17 o 357.248 3.3621 347.650 156.500 156.500 1350.07  33.932  1206.61  33.932  -3.67  1.60   -0.67 0.72   20.07828       6.724136 
1 1 1 5   7  18 o 421.315 3.9026 410.669 13.900  13.900  1891.78  46.436  1666.48  46.436  0.64   0.16   -0.02 -0.01  26.73834       7.805212 
1 1 1 5   7  19 o 110.288 1.7758 99.957  347.100 347.100 116.685  5.5360  126.755  5.5360  0.95   -0.22  -0.68 0.33   -4.565224      3.551660 
1 1 1 5   7  20 o 158.559 1.9341 149.828 350.100 350.100 278.613  8.6381  225.783  8.6381  8.34   -1.46  -2.73 0.99   16.65961       3.868205 
1 1 1 5   7  21 o 263.078 2.6330 256.003 12.900  12.900  763.203  19.519  625.472  19.519  4.92   1.13   -0.48 -0.23  26.17702       5.265932 
1 1 1 5   7  22 o 228.331 3.3331 219.764 185.900 185.900 513.607  21.524  530.692  21.524  -1.16  -0.12  -1.76 -0.36  -3.741364      6.666202 
1 1 1 5   7  23 o 63.467  2.6164 56.279  14.200  14.200  55.599   4.4861  27.489   4.4861  8.55   2.17   -2.00 -1.08  22.14513       5.232879 
1 1 1 5   7  24 o 125.508 1.9903 118.013 243.600 243.600 153.051  7.0632  162.262  7.0632  -0.17  -0.35  0.08  -0.10  -3.669395      3.980638 
1 1 1 5   7  25 o 154.566 2.0423 149.499 132.800 132.800 230.746  8.9244  247.592  8.9244  -0.25  0.27   0.00  0.05   -5.449661      4.084644 
1 1 1 5   7  26 o 143.084 2.3286 138.475 194.200 194.200 270.357  9.1153  148.613  9.1153  -15.24 -3.85  -1.55 -0.84  42.54282       4.657114 
1 1 1 5   7  27 o 151.140 2.1243 146.481 206.400 206.400 260.430  9.0199  198.962  9.0199  -8.16  -4.05  -1.46 -1.92  20.33498       4.248686 
1 1 1 5   7  28 f 267.684 2.8618 261.452 196.700 196.700 724.213  21.667  711.852  21.667  -0.62  -0.19  -1.09 -0.72  2.308807       5.723580 
1 1 1 5   7  29 o 83.594  2.6281 77.504  6.1000  6.1000  65.573   6.2041  74.593   6.2041  1.02   0.11   -0.54 -0.12  -5.395027      5.256154 
1 1 1 5   7  30 f 18.481  8.1201 1.5534  0.0000  0.0000  -1.4794  5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   7  31 o 54.644  4.3284 42.935  29.700  29.700  37.845   6.5382  23.098   6.5382  1.44   0.82   -0.21 -0.35  13.49343       8.656775 
1 1 1 5   7  32 o 140.007 2.4109 136.133 33.200  33.200  201.300  9.5448  191.469  9.5448  0.48   0.32   -0.15 -0.35  3.510956       4.821768 
1 1 1 5   7  33 o 170.462 2.6429 166.953 181.400 181.400 288.969  12.742  293.455  12.742  -0.40  -0.01  -1.39 -0.07  -1.315842      5.285858 
1 1 1 5   7  34 o 159.972 2.5611 155.812 345.900 345.900 281.333  11.549  232.703  11.549  1.71   -0.43  -0.20 0.11   15.19978       5.122295 
1 1 1 5   7  35 o 38.821  10.839 27.188  0.0000  0.0000  15.844   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   7  36 o 96.178  3.5441 90.637  338.900 338.900 94.351   9.6403  91.630   9.6403  0.05   -0.02  -0.03 0.02   1.414185       7.088143 
1 1 1 5   7  37 o 147.516 3.1477 143.956 176.500 176.500 228.312  13.124  209.222  13.124  -1.00  0.06   -0.48 0.06   6.470337       6.295471 
1 1 1 5   7  38 o 104.561 4.1656 100.914 297.700 297.700 106.329  12.313  114.538  12.313  0.05   -0.10  0.01  0.02   -3.925247      8.331113 
1 1 1 5   7  39 o 97.703  5.8860 94.682  0.0000  0.0000  96.594   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   7  40 o 20.382  9.8448 8.6271  0.0000  0.0000  -17.9920 12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   7  41 o 42.899  12.788 35.678  0.0000  0.0000  20.140   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   7  42 o 80.936  9.3755 77.671  0.0000  0.0000  68.341   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   7  43 o 37.912  15.135 34.538  0.0000  0.0000  11.549   17.276  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   7  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   7  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   7  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   8  0  o 505.881 5.0864 493.024 342.400 342.400 2565.22  72.779  2559.54  72.779  0.04   -0.01  -0.21 0.15   0.5612793      10.17289 
1 1 1 5   8  1  o 257.677 3.4417 247.518 57.700  57.700  628.097  25.055  701.639  25.055  0.86   1.35   0.13  -0.27  -14.27032      6.883433 
1 1 1 5   8  2  o 279.348 2.7906 266.409 284.000 284.000 788.497  22.049  772.844  22.049  0.12   -0.49  0.57  0.30   2.801788       5.581299 
1 1 1 5   8  3  o 461.084 5.7853 449.191 153.900 153.900 2214.88  75.404  2045.79  75.404  -1.16  0.57   -0.14 0.18   18.33578       11.57064 
1 1 1 5   8  4  o 466.241 4.9449 454.464 104.600 104.600 2116.42  65.191  2237.35  65.191  -0.09  0.36   0.03  0.01   -12.96890      9.889830 
1 1 1 5   8  5  o 249.552 2.6910 234.824 57.600  57.600  623.897  18.994  622.083  18.994  0.02   0.03   0.09  -0.20  0.3633575      5.382024 
1 1 1 5   8  6  o 260.874 2.8702 250.607 212.900 212.900 635.589  21.142  727.649  21.142  -3.15  -2.04  -0.37 -0.82  -17.64450      5.740388 
1 1 1 5   8  7  o 411.945 4.1096 402.262 193.600 193.600 1648.25  47.867  1749.52  47.867  -2.13  -0.51  -0.81 -0.41  -12.29178      8.219203 
1 1 1 5   8  8  o 405.098 4.1262 394.521 35.500  35.500  1712.10  47.247  1574.46  47.247  1.29   0.92   -0.09 -0.25  16.98801       8.252467 
1 1 1 5   8  9  o 349.168 4.2432 340.235 49.800  49.800  1239.39  41.902  1201.55  41.902  0.32   0.38   0.04  -0.26  5.419342       8.486374 
1 1 1 5   8  10 o 413.629 5.1443 402.668 38.800  38.800  1691.77  60.180  1735.20  60.180  0.45   0.36   -0.10 -0.47  -5.249756      10.28851 
1 1 1 5   8  11 o 395.869 5.2130 385.597 138.900 138.900 1675.93  58.271  1466.47  58.271  -1.32  1.15   -0.02 0.18   26.45584       10.42592 
1 1 1 5   8  12 o 350.555 3.5379 343.754 47.700  47.700  1214.91  35.077  1244.64  35.077  0.76   0.84   0.17  -1.86  -4.240723      7.075843 
1 1 1 5   8  13 o 259.892 3.0788 252.811 235.800 235.800 700.017  22.621  652.054  22.621  -0.42  -0.63  0.06  -0.14  9.227432       6.157629 
1 1 1 5   8  14 o 423.335 4.2859 412.634 216.200 216.200 1844.96  51.303  1744.41  51.303  -0.54  -0.40  -0.03 -0.10  11.87650       8.571868 
1 1 1 5   8  15 o 215.363 2.2735 203.841 271.300 271.300 483.254  13.840  445.122  13.840  0.04   -1.80  0.78  0.04   8.852829       4.546992 
1 1 1 5   8  16 o 204.392 2.2704 194.776 84.900  84.900  424.362  13.124  411.573  13.124  0.08   0.90   1.54  -0.28  3.128799       4.540767 
1 1 1 5   8  17 o 232.441 2.3957 225.140 259.900 259.900 549.018  15.749  532.171  15.749  -0.07  -0.41  0.24  -0.09  3.623840       4.791403 
1 1 1 5   8  18 o 384.788 3.6505 374.248 70.200  70.200  1586.40  39.659  1382.19  39.659  2.78   7.73   1.54  -1.27  26.53558       7.300907 
1 1 1 5   8  19 o 239.259 2.4621 231.449 25.900  25.900  591.206  16.656  554.745  16.656  0.85   0.42   -0.13 -0.17  7.619614       4.924297 
1 1 1 5   8  20 o 158.108 2.0924 152.981 187.300 187.300 242.534  9.3539  257.806  9.3539  -1.84  -0.24  -1.70 -0.44  -4.829529      4.184828 
1 1 1 5   8  21 o 83.397  2.0077 73.191  27.300  27.300  75.213   4.7247  64.189   4.7247  1.71   0.88   -0.57 -0.79  6.609489       4.015401 
1 1 1 5   8  22 o 206.365 2.3058 200.594 299.000 299.000 430.185  13.458  422.263  13.458  0.31   -0.56  0.75  1.20   1.919464       4.611576 
1 1 1 5   8  23 o 130.996 1.9197 116.552 351.800 351.800 167.416  7.1109  176.054  7.1109  0.36   -0.05  -0.13 0.04   -3.297073      3.839310 
1 1 1 5   8  24 o 87.263  2.0432 80.246  215.500 215.500 97.357   4.9156  57.651   4.9156  -8.35  -5.97  -0.77 -2.25  22.75114       4.086344 
1 1 1 5   8  25 o 211.237 2.3815 206.187 190.000 190.000 463.019  14.222  430.805  14.222  -3.10  -0.55  -2.11 -0.77  7.625031       4.763002 
1 1 1 5   8  26 o 138.220 2.0770 133.809 186.400 186.400 243.250  7.9222  145.463  7.9222  -13.96 -1.57  -1.94 -0.44  35.37354       4.153904 
1 1 1 5   8  27 o 276.221 3.0071 269.346 354.100 354.100 735.571  23.480  794.510  23.480  1.23   -0.13  -0.23 0.05   -10.66885      6.014143 
1 1 1 5   8  28 o 51.748  3.3131 40.814  33.400  33.400  30.353   4.8201  23.576   4.8201  0.35   0.23   -0.03 -0.07  6.547939       6.626159 
1 1 1 5   8  29 o 250.270 2.6800 244.542 34.300  34.300  664.892  18.946  591.540  18.946  3.46   2.36   -0.46 -1.18  14.65454       5.359978 
1 1 1 5   8  30 o 77.596  3.2182 73.261  190.800 190.800 60.085   7.0632  60.705   7.0632  -0.09  -0.02  -0.91 -0.36  -0.3997726     6.436467 
1 1 1 5   8  31 o 153.307 2.5261 148.832 213.000 213.000 196.910  10.833  277.468  10.833  -6.14  -3.98  -0.47 -1.04  -26.27345      5.052134 
1 1 1 5   8  32 o 94.089  3.3751 89.663  20.100  20.100  93.730   8.9721  84.090   8.9721  0.33   0.12   -0.07 -0.06  5.122932       6.750294 
1 1 1 5   8  33 o 198.199 2.9464 193.126 251.700 251.700 404.748  16.513  383.224  16.513  -0.12  -0.37  0.08  -0.06  5.429764       5.892763 
1 1 1 5   8  34 o 103.994 3.3129 99.642  179.500 179.500 114.013  9.7357  103.275  9.7357  -0.39  0.00   -0.12 0.00   5.162750       6.625900 
1 1 1 5   8  35 o 199.114 3.1523 193.999 60.300  60.300  397.160  17.753  399.021  17.753  0.05   0.08   0.44  -0.74  -0.4673767     6.304695 
1 1 1 5   8  36 o 134.846 3.3947 131.490 178.300 178.300 192.853  12.933  173.095  12.933  -0.49  0.01   -0.10 0.01   7.326050       6.789448 
1 1 1 5   8  37 o 217.825 3.4136 212.364 48.100  48.100  447.556  20.999  508.500  20.999  0.89   0.99   0.02  -0.20  -13.98914      6.827150 
1 1 1 5   8  38 o 68.427  7.9858 60.426  0.0000  0.0000  47.820   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   8  39 o 133.498 5.9522 130.119 0.0000  0.0000  180.683  15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   8  40 o 34.572  13.428 24.153  0.0000  0.0000  9.2585   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   8  41 o 116.411 7.3178 113.464 0.0000  0.0000  139.116  17.038  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   8  42 o 100.434 8.6958 97.892  0.0000  0.0000  105.423  17.467  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   8  43 o 34.930  15.146 29.042  0.0000  0.0000  3.1021   19.567  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   8  44 o 51.580  16.714 44.804  0.0000  0.0000  32.357   19.662  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   8  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   8  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   9  0  o 501.305 5.0189 489.280 174.300 174.300 2475.88  71.157  2557.53  71.157  -1.06  0.11   -0.65 0.13   -8.144318      10.03787 
1 1 1 5   9  1  o 380.249 3.9442 370.412 99.200  99.200  1521.82  42.379  1374.31  42.379  -0.26  1.58   0.19  0.06   19.39719       7.888446 
1 1 1 5   9  2  o 679.607 7.7170 662.407 21.500  21.500  4698.87  148.326 4569.29  148.326 0.37   0.14   -0.09 -0.09  9.532776       15.43397 
1 1 1 5   9  3  o 182.050 2.3270 167.081 276.300 276.300 322.233  11.979  340.941  11.979  0.06   -0.53  0.20  0.04   -5.138107      4.654101 
1 1 1 5   9  4  o 454.780 4.7193 443.197 229.600 229.600 2072.94  60.705  2068.70  60.705  -0.01  -0.02  0.01  -0.07  0.4669800      9.438616 
1 1 1 5   9  5  f 669.673 6.9399 652.725 74.300  74.300  4409.71  131.432 4584.47  131.432 0.02   0.08   0.00  -0.00  -13.04858      13.87988 
1 1 1 5   9  6  o 182.333 2.1936 168.784 230.500 230.500 340.416  11.311  324.762  11.311  -0.14  -0.17  0.01  -0.05  4.292542       4.387277 
1 1 1 5   9  7  o 485.902 4.8755 473.710 331.000 331.000 2346.12  67.005  2382.10  67.005  0.19   -0.10  -0.07 0.11   -3.702789      9.751033 
1 1 1 5   9  8  o 303.141 3.7040 295.062 45.900  45.900  959.206  31.737  880.891  31.737  0.96   0.99   0.01  -0.31  12.91730       7.407912 
1 1 1 5   9  9  o 453.109 6.9110 441.799 163.200 163.200 2132.65  88.528  1985.99  88.528  -0.94  0.28   -0.19 0.13   16.18335       13.82203 
1 1 1 5   9  10 o 108.237 2.0890 93.587  189.200 189.200 116.160  6.3950  118.213  6.3950  -0.07  -0.01  -0.10 -0.03  -0.9479752     4.177955 
1 1 1 5   9  11 o 334.026 4.0803 325.115 60.400  60.400  1061.96  38.513  1173.39  38.513  0.99   1.74   0.22  -0.38  -16.68073      8.160609 
1 1 1 5   9  12 o 266.794 3.3375 257.585 232.100 232.100 756.093  25.151  669.951  25.151  -1.41  -1.81  0.12  -0.48  16.14386       6.675027 
1 1 1 5   9  13 o 333.579 3.5531 324.437 305.900 305.900 1197.87  33.455  1032.94  33.455  2.30   -3.18  0.21  0.63   24.72195       7.106193 
1 1 1 5   9  14 f 73.679  1.8200 56.170  350.600 350.600 42.856   3.7225  67.100   3.7225  3.05   -0.50  -0.56 0.19   -16.45226      3.640066 
1 1 1 5   9  15 o 299.229 2.9693 290.871 28.300  28.300  978.248  25.055  817.513  25.055  5.01   2.70   -0.55 -0.84  26.85818       5.938692 
1 1 1 5   9  16 o 218.110 2.3211 212.074 89.600  89.600  485.354  14.317  466.694  14.317  0.01   1.41   1.40  -0.02  4.277695       4.642277 
1 1 1 5   9  17 o 95.289  1.6801 86.589  68.900  68.900  105.709  4.4861  77.074   4.4861  2.24   5.79   1.30  -1.19  15.02509       3.360174 
1 1 1 5   9  18 o 73.596  1.7762 58.857  191.200 191.200 47.485   3.6748  61.325   3.6748  -2.62  -0.52  -0.80 -0.33  -9.402626      3.552360 
1 1 1 5   9  19 o 392.017 3.6872 382.107 187.700 187.700 1609.83  40.852  1471.29  40.852  -1.53  -0.21  -0.16 -0.04  17.67056       7.374336 
1 1 1 5   9  20 o 174.514 2.0163 170.123 110.600 110.600 279.949  9.9266  330.585  9.9266  -2.04  5.44   1.40  1.22   -14.50746      4.032553 
1 1 1 5   9  21 o 192.541 2.4665 187.293 219.100 219.100 415.915  13.363  328.819  13.363  -4.23  -3.44  -0.16 -0.77  22.61761       4.932937 
1 1 1 5   9  22 o 27.085  4.8469 14.735  230.400 230.400 9.4971   3.7702  5.8223   3.7702  -0.46  -0.55  0.08  -0.41  6.185215       9.693821 
1 1 1 5   9  23 o 124.658 1.8703 115.833 351.000 351.000 146.465  6.5859  164.839  6.5859  0.90   -0.14  -0.16 0.05   -7.369652      3.740674 
1 1 1 5   9  24 o 131.202 2.0166 127.202 341.100 341.100 143.363  7.3972  203.877  7.3972  6.91   -2.37  -0.92 0.71   -23.06150      4.033231 
1 1 1 5   9  25 o 82.291  2.2717 74.128  87.900  87.900  77.504   5.2496  58.748   5.2496  0.03   0.87   0.08  -0.01  11.39586       4.543476 
1 1 1 5   9  26 o 138.757 2.1298 134.879 270.300 270.300 183.738  8.3517  202.016  8.3517  0.01   -1.12  0.37  0.00   -6.586441      4.259641 
1 1 1 5   9  27 o 56.127  3.1869 36.583  2.5000  2.5000  32.118   5.0588  31.068   5.0588  0.06   0.00   -0.08 -0.01  0.9353104      6.373816 
1 1 1 5   9  28 o 90.221  2.6459 82.994  27.000  27.000  89.483   6.7291  74.020   6.7291  1.88   0.96   -0.54 -0.75  8.569260       5.291784 
1 1 1 5   9  29 o 44.825  5.1469 36.784  357.100 357.100 30.830   6.0132  12.313   6.0132  1.08   -0.05  -0.09 0.01   21.16137       10.29386 
1 1 1 5   9  30 o 113.116 2.5660 109.722 25.000  25.000  130.716  8.2085  125.705  8.2085  0.29   0.14   -0.21 -0.24  2.215004       5.132052 
1 1 1 5   9  31 o 109.224 3.0568 98.983  137.700 137.700 101.414  9.3539  139.402  9.3539  -0.89  0.81   -0.01 0.08   -17.39015      6.113563 
1 1 1 5   9  32 o 80.987  3.4388 76.789  34.000  34.000  63.855   7.8745  67.864   7.8745  0.21   0.14   -0.09 -0.21  -2.474960      6.877672 
1 1 1 5   9  33 o 161.415 2.8030 157.494 73.900  73.900  251.410  12.790  271.359  12.790  0.22   0.76   0.25  -0.16  -6.179306      5.605983 
1 1 1 5   9  34 o 71.462  4.2005 62.618  39.500  39.500  45.672   8.4472  57.555   8.4472  0.79   0.65   -0.08 -0.42  -8.314453      8.400948 
1 1 1 5   9  35 o 126.673 3.1174 123.385 25.700  25.700  158.110  11.167  164.362  11.167  0.18   0.09   -0.08 -0.10  -2.467712      6.234700 
1 1 1 5   9  36 o 134.697 3.2357 131.116 92.400  92.400  204.164  12.265  162.023  12.265  -0.01  0.23   0.00  0.00   15.64266       6.471366 
1 1 1 5   9  37 o 83.788  6.0376 80.388  0.0000  0.0000  71.061   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   9  38 f 76.824  6.9576 72.877  0.0000  0.0000  60.132   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   9  39 o 62.381  7.6121 57.004  0.0000  0.0000  39.897   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   9  40 o 83.521  9.5424 79.649  0.0000  0.0000  72.922   15.940  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   9  41 o 38.654  14.098 29.379  0.0000  0.0000  14.938   14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   9  42 o 134.283 7.9787 130.883 0.0000  0.0000  187.747  21.428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   9  43 o 100.454 8.4090 96.901  0.0000  0.0000  105.757  16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   9  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   9  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   10 0  o 291.518 3.0559 283.485 161.800 161.800 791.695  25.151  910.957  25.151  -3.33  1.09   -0.54 0.40   -20.45541      6.111804 
1 1 1 5   10 1  o 459.894 4.6384 448.127 341.200 341.200 2070.03  60.323  2165.77  60.323  0.75   -0.26  -0.16 0.13   -10.40836      9.276748 
1 1 1 5   10 2  o 102.838 1.3466 85.682  236.600 236.600 110.911  3.9134  100.745  3.9134  -0.70  -1.06  0.40  -0.93  4.942360       2.693148 
1 1 1 5   10 3  o 604.078 5.7808 589.165 328.300 328.300 3553.68  98.741  3760.47  98.741  1.93   -1.19  -0.37 0.74   -17.11603      11.56168 
1 1 1 5   10 4  o 509.784 5.7292 497.141 7.5000  7.5000  2504.37  82.563  2705.62  82.563  1.55   0.20   -0.28 -0.08  -19.73898      11.45848 
1 1 1 5   10 5  o 145.438 1.9853 130.896 101.100 101.100 221.106  8.1608  202.255  8.1608  -0.14  0.74   0.22  0.09   6.480774       3.970675 
1 1 1 5   10 6  o 284.531 3.5232 277.768 263.200 263.200 791.742  28.348  828.967  28.348  -0.09  -0.78  0.36  -0.09  -6.541473      7.046381 
1 1 1 5   10 7  o 600.647 8.4176 585.245 349.000 349.000 3965.39  142.552 3301.03  142.552 2.97   -0.57  -0.23 0.09   55.30432       16.83526 
1 1 1 5   10 8  o 191.343 3.6874 175.995 71.300  71.300  398.687  19.901  335.643  19.901  0.30   0.88   0.07  -0.05  16.47398       7.374873 
1 1 1 5   10 9  o 541.810 6.6990 528.133 318.900 318.900 3056.16  102.607 2837.96  102.607 0.76   -0.66  -0.02 0.15   20.13568       13.39797 
1 1 1 5   10 10 o 213.082 2.6867 203.206 45.400  45.400  433.048  16.178  476.095  16.178  1.46   1.48   0.01  -0.89  -10.10107      5.373309 
1 1 1 5   10 11 o 112.396 2.0116 70.268  203.100 203.100 126.421  6.3950  126.326  6.3950  -0.00  -0.00  -0.03 -0.03  0.4244995E-01  4.023243 
1 1 1 5   10 12 o 460.465 5.6185 448.740 60.000  60.000  1994.91  73.066  2261.79  73.066  1.09   1.88   0.13  -0.22  -28.97867      11.23691 
1 1 1 5   10 13 o 415.650 4.4180 405.065 244.300 244.300 1681.61  51.924  1781.11  51.924  -0.27  -0.55  0.04  -0.06  -11.96979      8.836069 
1 1 1 5   10 14 o 250.332 2.8779 243.276 220.500 220.500 559.660  20.283  698.633  20.283  -4.60  -3.93  -0.12 -0.74  -27.75768      5.755711 
1 1 1 5   10 15 o 230.207 2.3674 222.765 206.700 206.700 530.262  15.415  530.310  15.415  -0.00  -0.00  -0.01 -0.02  -0.1036072E-01 4.734857 
1 1 1 5   10 16 o 64.355  1.9536 57.124  241.600 241.600 29.875   3.4361  54.883   3.4361  -4.39  -8.11  1.39  -2.13  -19.42921      3.907282 
1 1 1 5   10 17 o 135.589 1.8207 127.298 214.000 214.000 197.912  6.9677  170.470  6.9677  -2.81  -1.89  -0.45 -1.12  10.11928       3.641301 
1 1 1 5   10 18 o 250.141 2.7663 243.752 74.700  74.700  642.748  19.567  610.343  19.567  0.12   0.43   0.06  -0.04  6.477295       5.532627 
1 1 1 5   10 19 o 215.912 2.3022 209.870 209.700 209.700 501.437  14.031  433.001  14.031  -3.96  -2.26  -0.54 -0.91  15.84818       4.604371 
1 1 1 5   10 20 o 97.706  1.8357 91.711  96.200  96.200  79.031   5.0110  113.583  5.0110  -0.58  5.28   0.96  0.21   -17.68169      3.671391 
1 1 1 5   10 21 o 170.119 2.0347 165.855 81.600  81.600  302.427  9.7834  277.181  9.7834  0.09   0.61   0.08  -0.02  7.420120       4.069437 
1 1 1 5   10 22 o 183.351 2.5425 178.457 91.600  91.600  319.322  13.172  354.447  13.172  -0.05  1.72   0.45  0.03   -9.578598      5.085016 
1 1 1 5   10 23 o 223.780 2.4355 217.816 62.800  62.800  505.637  15.415  497.333  15.415  0.17   0.32   0.32  -0.45  1.855408       4.870962 
1 1 1 5   10 24 o 254.482 2.6488 247.916 154.300 154.300 686.654  19.042  612.014  19.042  -1.80  0.86   -0.18 0.22   14.66519       5.297605 
1 1 1 5   10 25 o 261.573 2.7946 254.940 50.500  50.500  711.661  20.665  660.119  20.665  0.53   0.64   0.02  -0.11  9.852325       5.589197 
1 1 1 5   10 26 o 110.228 2.2048 104.728 123.800 123.800 124.894  6.8723  118.499  6.8723  -0.26  0.39   0.13  0.32   2.900826       4.409680 
1 1 1 5   10 27 o 211.861 2.4937 206.707 341.100 341.100 463.544  14.938  436.007  14.938  0.98   -0.34  -0.29 0.23   6.498795       4.987349 
1 1 1 5   10 28 o 51.821  4.1413 45.219  163.900 163.900 22.908   6.0132  31.402   6.0132  -0.51  0.15   -0.09 0.06   -8.196346      8.282552 
1 1 1 5   10 29 o 214.883 2.7729 209.354 160.200 160.200 448.129  16.847  477.718  16.847  -0.99  0.36   -0.29 0.24   -6.884872      5.545763 
1 1 1 5   10 30 f 118.108 2.6429 113.656 115.700 115.700 139.545  8.8290  140.070  8.8290  -0.01  0.03   0.23  0.29   -0.2222366     5.285846 
1 1 1 5   10 31 o 34.284  9.4469 19.758  0.0000  0.0000  12.313   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   10 32 o 60.689  4.4953 55.840  204.500 204.500 45.290   7.5881  29.732   7.5881  -0.71  -0.32  -0.07 -0.09  12.81783       8.990583 
1 1 1 5   10 33 o 127.539 2.8047 124.579 179.200 179.200 164.171  10.118  162.262  10.118  -0.13  0.00   -0.56 0.02   0.7483826      5.609470 
1 1 1 5   10 34 o 157.499 2.9506 153.362 121.100 121.100 265.203  13.124  233.609  13.124  -0.65  1.08   0.14  0.26   10.02966       5.901151 
1 1 1 5   10 35 o 65.202  7.4658 58.293  0.0000  0.0000  43.190   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   10 36 o 114.378 3.5975 111.285 241.800 241.800 103.418  11.406  163.980  11.406  -1.58  -2.94  0.20  -0.31  -26.47453      7.194905 
1 1 1 5   10 37 o 76.856  7.6998 72.540  0.0000  0.0000  60.466   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   10 38 o 64.158  9.1122 57.120  0.0000  0.0000  42.665   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   10 39 o 88.549  7.5993 86.054  0.0000  0.0000  80.654   13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   10 40 o 112.317 6.9897 109.473 0.0000  0.0000  129.809  15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   10 41 o 33.211  13.819 27.760  0.0000  0.0000  5.9178   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   10 42 o 31.385  13.800 25.187  0.0000  0.0000  0.0000   16.703  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   10 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   10 44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   11 0  o 461.768 4.6305 450.083 299.800 299.800 2089.26  60.466  2183.38  60.466  0.09   -0.15  0.01  0.01   -10.19040      9.260921 
1 1 1 5   11 1  o 464.185 4.7023 451.607 139.200 139.200 2373.99  61.516  1953.44  61.516  -6.28  5.43   -0.17 1.19   45.29929       9.404517 
1 1 1 5   11 2  o 420.703 4.2242 410.295 116.400 116.400 1817.24  50.253  1728.42  50.253  -0.59  1.19   0.30  0.40   10.55551       8.448464 
1 1 1 5   11 3  o 142.216 1.4155 127.745 88.900  88.900  219.435  5.6792  185.838  5.6792  0.08   4.31   2.07  -0.08  11.81223       2.831037 
1 1 1 5   11 4  o 228.495 8.1818 220.750 190.600 190.600 617.693  52.306  439.968  52.306  -0.55  -0.10  -0.02 -0.01  38.89021       16.36364 
1 1 1 5   11 5  o 117.223 11.805 104.526 194.100 194.100 98.121   36.461  191.517  36.461  -1.17  -0.29  -0.12 -0.06  -41.28580      23.60966 
1 1 1 5   11 6  f 296.702 6.6422 288.466 288.500 288.500 1092.74  54.692  696.724  54.692  1.39   -4.17  0.20  0.15   66.73599       13.28445 
1 1 1 5   11 7  o 229.822 5.1220 222.399 326.500 326.500 556.033  33.264  503.441  33.264  0.49   -0.32  -0.04 0.10   11.44191       10.24397 
1 1 1 5   11 8  o 407.517 8.0419 397.304 315.400 315.400 1765.17  92.585  1578.90  92.585  0.71   -0.70  -0.00 0.15   22.85388       16.08387 
1 1 1 5   11 9  o 171.027 4.3839 160.376 20.900  20.900  267.207  21.142  320.133  21.142  1.66   0.64   -0.26 -0.24  -15.47296      8.767874 
1 1 1 5   11 10 o 181.618 3.0276 173.268 331.600 331.600 358.885  15.510  302.666  15.510  1.32   -0.71  -0.09 0.13   15.47726       6.055226 
1 1 1 5   11 11 f 287.247 3.9252 279.661 218.500 218.500 922.793  31.737  735.523  31.737  -3.14  -2.50  -0.08 -0.34  32.59720       7.850306 
1 1 1 5   11 12 o 220.606 2.5622 214.295 139.400 139.400 487.454  15.988  486.642  15.988  -0.01  0.01   -0.01 0.09   0.1838837      5.124475 
1 1 1 5   11 13 o 337.393 3.5511 328.807 341.400 341.400 1159.69  33.884  1121.04  33.884  0.45   -0.15  -0.11 0.08   5.728699       7.102187 
1 1 1 5   11 14 o 220.555 2.7667 215.603 122.300 122.300 521.147  17.228  453.999  17.228  -2.36  3.74   0.55  1.16   15.22249       5.533363 
1 1 1 5   11 15 o 114.804 1.9256 102.973 219.800 219.800 129.380  6.2519  134.391  6.2519  -0.45  -0.37  -0.14 -0.78  -2.182434      3.851207 
1 1 1 5   11 16 o 183.495 2.0414 172.840 107.800 107.800 337.648  10.595  336.216  10.595  -0.04  0.12   0.94  0.68   0.3901215      4.082738 
1 1 1 5   11 17 o 223.402 2.3189 217.762 97.500  97.500  507.689  14.651  491.510  14.651  -0.02  0.15   0.02  0.01   3.620926       4.637839 
1 1 1 5   11 18 o 68.659  1.7456 61.653  308.900 308.900 56.935   3.3407  38.322   3.3407  1.85   -2.30  0.11  0.49   13.55426       3.491258 
1 1 1 5   11 19 f 203.472 2.1987 198.041 239.900 239.900 430.471  12.647  398.735  12.647  -0.84  -1.45  0.28  -0.49  7.798737       4.397463 
1 1 1 5   11 20 o 235.367 2.5093 228.798 109.000 109.000 506.591  16.656  605.094  16.656  -2.30  6.68   1.24  0.97   -20.92528      5.018686 
1 1 1 5   11 21 o 81.306  1.9944 66.004  236.300 236.300 69.773   4.5815  62.662   4.5815  -0.13  -0.19  0.01  -0.03  4.372910       3.988798 
1 1 1 5   11 22 o 245.864 2.6353 239.671 217.200 217.200 608.243  18.326  602.946  18.326  -0.07  -0.05  -0.03 -0.10  1.077301       5.270628 
1 1 1 5   11 23 o 91.682  1.9933 78.739  69.600  69.600  91.630   5.1542  76.979   5.1542  0.63   1.71   0.48  -0.42  7.990311       3.986592 
1 1 1 5   11 24 o 56.786  2.7212 47.737  124.600 124.600 36.652   4.3429  28.253   4.3429  -0.68  0.98   0.15  0.38   7.395653       5.442321 
1 1 1 5   11 25 o 56.284  2.8981 27.186  218.200 218.200 27.585   4.5815  36.223   4.5815  -0.63  -0.49  -0.04 -0.18  -7.673653      5.796150 
1 1 1 5   11 26 o 109.775 2.2624 100.688 20.000  20.000  127.900  7.0154  113.679  7.0154  0.64   0.23   -0.12 -0.10  6.477707       4.524854 
1 1 1 5   11 27 o 282.005 2.9413 274.869 279.900 279.900 843.094  23.433  752.752  23.433  0.32   -1.85  0.22  0.08   16.01776       5.882646 
1 1 1 5   11 28 o 203.881 2.7890 198.633 348.900 348.900 419.876  16.083  413.577  16.083  0.24   -0.05  -0.36 0.15   1.544907       5.578092 
1 1 1 5   11 29 o 144.569 2.8248 140.335 37.700  37.700  205.929  11.549  213.184  11.549  0.21   0.16   -0.05 -0.20  -2.508865      5.649532 
1 1 1 5   11 30 o 280.979 3.1309 273.886 293.800 293.800 757.906  24.864  827.440  24.864  0.28   -0.64  0.04  0.05   -12.37354      6.261854 
1 1 1 5   11 31 o 39.552  8.9026 25.394  0.0000  0.0000  16.513   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   11 32 o 22.333  9.5837 15.967  0.0000  0.0000  -0.2863  7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   11 33 o 78.660  3.8840 73.586  140.400 140.400 70.393   8.5903  54.835   8.5903  -0.08  0.07   -0.00 0.00   9.889366       7.768095 
1 1 1 5   11 34 o 36.106  11.093 30.580  0.0000  0.0000  13.601   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   11 35 o 146.353 3.3088 142.628 341.300 341.300 216.620  13.697  215.140  13.697  0.04   -0.01  -0.14 0.10   0.5054474      6.617670 
1 1 1 5   11 36 o 70.692  7.0886 62.227  0.0000  0.0000  51.017   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   11 37 o 75.098  7.3717 72.968  0.0000  0.0000  57.794   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   11 38 o 78.164  8.4257 74.181  0.0000  0.0000  63.234   13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   11 39 o 102.305 6.1810 99.715  0.0000  0.0000  107.093  12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   11 40 o 31.712  13.430 20.346  0.0000  0.0000  3.9134   14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   11 41 o 64.632  12.634 60.203  0.0000  0.0000  47.485   15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   11 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   11 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   12 0  o 170.594 1.8983 160.869 254.500 254.500 259.046  9.1153  325.096  9.1153  -1.97  -7.10  1.38  -0.83  -19.35889      3.796569 
1 1 1 5   12 1  o 213.466 2.2789 208.758 101.500 101.500 507.546  13.697  407.086  13.697  -2.55  12.57  3.48  1.47   23.53049       4.557803 
1 1 1 5   12 2  o 184.835 1.9995 173.894 89.800  89.800  334.880  10.452  348.768  10.452  0.00   0.38   0.12  -0.00  -3.756775      3.998986 
1 1 1 5   12 3  f 91.205  1.3751 77.663  99.800  99.800  92.489   3.5316  74.402   3.5316  -0.38  2.21   0.45  0.16   9.915863       2.750197 
1 1 1 5   12 4  o 311.539 4.9834 303.892 279.000 279.000 1050.69  43.811  898.692  43.811  0.49   -3.10  0.51  0.17   24.39523       9.966715 
1 1 1 5   12 5  o 419.299 8.2559 408.433 306.600 306.600 1994.06  97.357  1561.77  97.357  2.24   -3.02  0.12  0.39   51.54852       16.51172 
1 1 1 5   12 6  o 484.708 12.470 472.434 0.0000  0.0000  2370.26  120.885 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   12 7  o 141.732 4.6006 136.027 304.100 304.100 289.256  17.372  129.332  17.372  7.62   -11.27 0.62  1.55   56.41766       9.201242 
1 1 1 5   12 8  o 141.972 4.4118 130.598 287.200 287.200 194.237  17.706  210.081  17.706  0.11   -0.36  0.10  0.07   -5.580109      8.823570 
1 1 1 5   12 9  o 247.309 5.7518 240.974 239.700 239.700 650.145  40.184  579.895  40.184  -0.30  -0.51  0.03  -0.06  14.20285       11.50355 
1 1 1 5   12 10 o 94.639  4.8697 85.947  339.000 339.000 86.619   13.029  93.205   13.029  0.50   -0.19  -0.54 0.49   -3.479492      9.739470 
1 1 1 5   12 11 o 132.308 2.7389 118.866 128.500 128.500 192.805  10.213  158.539  10.213  -2.61  3.28   0.35  1.54   12.94927       5.477854 
1 1 1 5   12 12 o 138.301 2.7770 133.102 143.300 143.300 208.172  10.833  175.529  10.833  -1.52  1.14   -0.11 0.38   11.80154       5.554057 
1 1 1 5   12 13 o 155.364 2.2145 150.556 266.500 266.500 215.952  9.6880  268.639  9.6880  -0.39  -6.34  1.73  -0.21  -16.95613      4.429039 
1 1 1 5   12 14 o 131.428 1.9041 123.793 204.200 204.200 160.067  7.0632  186.124  7.0632  -2.86  -1.28  -0.74 -0.83  -9.913139      3.808223 
1 1 1 5   12 15 o 316.675 3.3888 308.659 175.700 175.700 998.913  30.353  1011.61  30.353  -0.16  0.01   -0.12 0.02   -2.004364      6.777553 
1 1 1 5   12 16 o 22.114  3.8330 8.2372  345.000 345.000 5.7269   2.3862  4.4861   2.3862  0.38   -0.10  -0.43 0.25   2.636332       7.666019 
1 1 1 5   12 17 o 143.477 2.0935 138.748 70.300  70.300  202.398  8.4949  209.747  8.4949  0.34   0.93   1.38  -1.14  -2.561203      4.187081 
1 1 1 5   12 18 o 141.465 1.7772 128.928 94.700  94.700  198.389  7.1109  202.159  7.1109  -0.03  0.42   1.13  0.19   -1.332565      3.554467 
1 1 1 5   12 19 f 141.762 1.8517 137.351 220.800 220.800 221.631  7.3972  181.638  7.3972  -2.83  -2.44  -0.12 -0.82  14.10559       3.703453 
1 1 1 5   12 20 o 241.900 2.5611 235.822 263.600 263.600 606.621  17.515  566.103  17.515  -0.16  -1.44  0.44  -0.10  8.374908       5.122106 
1 1 1 5   12 21 o 99.120  1.7998 86.765  80.300  80.300  112.152  5.0110  85.426   5.0110  0.62   3.64   0.82  -0.29  13.48131       3.599677 
1 1 1 5   12 22 o 191.265 2.4648 186.385 277.900 277.900 344.138  13.315  389.524  13.315  0.12   -0.89  0.08  0.02   -11.86459      4.929672 
1 1 1 5   12 23 o 143.276 2.0173 139.451 240.000 240.000 191.851  8.1608  219.674  8.1608  -1.51  -2.61  0.60  -1.03  -9.709610      4.034522 
1 1 1 5   12 24 o 239.669 3.0647 233.531 115.800 115.800 601.610  20.760  550.927  20.760  -0.81  1.67   0.34  0.43   10.57350       6.129380 
1 1 1 5   12 25 o 72.182  2.3890 63.980  317.800 317.800 56.028   4.8679  48.488   4.8679  0.36   -0.32  -0.01 0.12   5.223183       4.777989 
1 1 1 5   12 26 o 69.804  2.4933 62.061  312.100 312.100 45.863   4.9156  51.876   4.9156  0.45   -0.50  0.04  0.35   -4.307220      4.986540 
1 1 1 5   12 27 o 55.751  3.6654 49.301  276.800 276.800 36.270   5.7269  26.535   5.7269  0.12   -0.99  0.30  0.07   8.731361       7.330720 
1 1 1 5   12 28 o 140.949 2.3253 136.918 27.100  27.100  187.699  9.2585  210.749  9.2585  0.20   0.10   -0.01 -0.01  -8.176971      4.650608 
1 1 1 5   12 29 o 83.380  3.1772 77.097  67.200  67.200  69.009   7.4927  70.584   7.4927  0.01   0.04   0.02  -0.02  -0.9444046     6.354477 
1 1 1 5   12 30 o 78.418  3.2759 71.038  80.600  80.600  57.794   7.2541  65.907   7.2541  0.06   0.37   0.11  -0.04  -5.172951      6.551741 
1 1 1 5   12 31 o 88.810  2.9448 84.062  153.000 153.000 79.365   7.3972  79.079   7.3972  -0.01  0.01   -0.06 0.08   0.1612091      5.889665 
1 1 1 5   12 32 f 25.764  10.034 11.781  0.0000  0.0000  4.3906   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   12 33 o 141.542 2.8048 137.960 334.700 334.700 190.180  11.215  212.945  11.215  0.18   -0.09  -0.01 0.01   -8.041565      5.609580 
1 1 1 5   12 34 o 137.678 3.1388 134.251 187.000 187.000 184.549  12.217  197.530  12.217  -0.43  -0.05  -0.17 -0.04  -4.714249      6.277541 
1 1 1 5   12 35 o 87.856  5.9482 84.706  0.0000  0.0000  78.363   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   12 36 o 90.462  5.6712 86.881  0.0000  0.0000  83.135   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   12 37 o 34.253  12.975 25.711  0.0000  0.0000  10.213   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   12 38 o 58.903  7.6160 55.153  0.0000  0.0000  35.936   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   12 39 o 45.066  13.195 42.107  0.0000  0.0000  23.385   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   12 40 o 90.319  8.3751 85.880  0.0000  0.0000  85.712   15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   12 41 o 65.528  8.7396 61.048  0.0000  0.0000  45.529   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   12 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   13 0  o 82.520  1.5119 75.730  23.600  23.600  81.274   3.4839  56.124   3.4839  3.30   1.44   -0.37 -0.40  15.23911       3.023769 
1 1 1 5   13 1  o 301.760 3.1605 294.121 145.300 145.300 941.739  26.964  882.657  26.964  -0.45  0.31   -0.02 0.05   9.789642       6.320928 
1 1 1 5   13 2  o 146.557 2.1574 135.367 125.900 125.900 199.296  8.9244  231.175  8.9244  -1.51  2.08   0.21  0.64   -10.87619      4.314741 
1 1 1 5   13 3  o 506.286 5.9702 493.113 157.300 157.300 2514.34  85.474  2640.67  85.474  -1.51  0.63   -0.52 0.53   -12.47571      11.94047 
1 1 1 5   13 4  o 125.144 3.9516 119.878 270.300 270.300 172.952  13.935  141.788  13.935  0.02   -2.81  1.18  0.01   12.45116       7.903282 
1 1 1 5   13 5  o 149.756 5.4175 143.995 0.0000  0.0000  224.780  16.226  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   13 6  o 102.146 4.9781 92.825  41.300  41.300  87.478   14.222  123.558  14.222  1.37   1.20   -0.04 -0.34  -17.66075      9.956187 
1 1 1 5   13 7  o 84.358  4.7758 77.239  305.900 305.900 61.755   11.311  81.799   11.311  0.61   -0.84  0.07  0.22   -11.88037      9.551613 
1 1 1 5   13 8  o 250.566 5.4884 243.100 312.300 312.300 624.231  38.895  637.928  38.895  0.25   -0.27  0.06  0.67   -2.733154      10.97685 
1 1 1 5   13 9  o 236.815 3.3753 230.443 142.100 142.100 633.776  22.478  494.469  22.478  -10.08 7.84   -0.87 3.45   29.41258       6.750700 
1 1 1 5   13 10 f 334.754 4.6840 326.625 94.000  94.000  1157.83  44.336  1093.55  44.336  -0.09  1.34   0.57  0.08   9.601746       9.368001 
1 1 1 5   13 11 o 252.507 3.7002 246.129 148.700 148.700 677.920  26.391  602.135  26.391  -1.37  0.83   -0.11 0.22   15.00671       7.400319 
1 1 1 5   13 12 o 20.122  5.7614 7.9581  177.100 177.100 0.8590   5.1065  2.4339   5.1065  -0.12  0.01   -0.23 0.02   -1.606724      11.52275 
1 1 1 5   13 13 o 189.027 3.0629 184.307 318.800 318.800 416.106  16.226  304.336  16.226  7.03   -6.17  -0.22 1.68   29.56444       6.125827 
1 1 1 5   13 14 o 79.187  3.0179 67.861  315.400 315.400 69.868   6.7291  56.171   6.7291  1.09   -1.08  -0.01 0.52   8.648438       6.035777 
1 1 1 5   13 15 o 153.479 2.2552 149.512 125.600 125.600 225.973  9.7834  245.922  9.7834  -1.29  1.80   0.50  1.48   -6.498810      4.510441 
1 1 1 5   13 16 o 167.760 2.0730 162.595 241.700 241.700 292.119  9.8312  271.550  9.8312  -0.31  -0.57  0.08  -0.12  6.130508       4.145907 
1 1 1 5   13 17 o 320.362 3.3447 312.172 37.500  37.500  1015.19  30.305  1043.73  30.305  0.46   0.35   -0.08 -0.32  -4.454193      6.689397 
1 1 1 5   13 18 o 139.263 1.9024 135.240 214.800 214.800 196.910  7.4927  191.374  7.4927  -0.12  -0.08  -0.02 -0.06  1.987610       3.804702 
1 1 1 5   13 19 o 162.140 2.1924 157.654 159.100 159.100 288.110  10.022  239.527  10.022  -2.94  1.12   -0.43 0.39   14.98187       4.384739 
1 1 1 5   13 20 o 158.479 2.2689 150.656 93.800  93.800  260.860  10.165  242.391  10.165  -0.02  0.32   0.04  0.01   5.827026       4.537854 
1 1 1 5   13 21 f 162.963 2.4269 158.310 266.700 266.700 248.499  11.167  284.149  11.167  -0.16  -2.73  0.89  -0.10  -10.93802      4.853809 
1 1 1 5   13 22 o 173.315 2.2206 168.511 298.400 298.400 290.831  10.881  310.970  10.881  0.54   -1.00  0.28  0.42   -5.810120      4.441242 
1 1 1 5   13 23 o 385.470 3.7123 375.673 59.800  59.800  1516.24  40.470  1467.80  40.470  0.51   0.88   0.28  -0.50  6.283234       7.424576 
1 1 1 5   13 24 o 84.749  2.2917 74.692  336.700 336.700 68.389   5.4883  75.595   5.4883  0.51   -0.22  -0.16 0.17   -4.251564      4.583476 
1 1 1 5   13 25 o 117.789 2.6931 114.006 309.900 309.900 140.022  8.9721  138.113  8.9721  0.05   -0.06  0.03  0.15   0.8103409      5.386210 
1 1 1 5   13 26 o 95.174  2.4707 90.617  282.700 282.700 98.502   6.6336  83.374   6.6336  0.28   -1.26  0.39  0.19   7.947861       4.941477 
1 1 1 5   13 27 o 16.882  7.3049 6.7494  0.0000  0.0000  -0.5727  4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   13 28 f 133.574 2.5265 129.682 131.500 131.500 177.486  9.5448  180.349  9.5448  -0.13  0.15   0.07  0.59   -1.071854      5.052924 
1 1 1 5   13 29 o 129.785 2.5116 126.021 34.600  34.600  148.040  9.1630  191.278  9.1630  1.76   1.22   -0.10 -0.26  -16.65756      5.023243 
1 1 1 5   13 30 o 97.114  2.8846 93.181  47.900  47.900  96.594   7.9222  92.919   7.9222  0.09   0.10   0.01  -0.09  1.891983       5.769140 
1 1 1 5   13 31 o 40.337  8.9881 22.163  0.0000  0.0000  17.324   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   13 32 o 83.381  3.8287 80.644  281.700 281.700 45.052   8.4949  100.936  8.4949  0.63   -3.05  0.20  0.09   -33.51194      7.657322 
1 1 1 5   13 33 o 78.650  4.8543 75.510  0.0000  0.0000  62.471   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   13 34 o 78.985  5.1359 75.377  0.0000  0.0000  63.139   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   13 35 o 66.528  5.8465 64.231  0.0000  0.0000  45.004   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   13 36 o 18.605  8.8187 10.793  0.0000  0.0000  -9.7834  8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   13 37 o 91.287  7.8157 88.975  0.0000  0.0000  86.619   14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   13 38 o 44.903  12.778 39.664  0.0000  0.0000  23.098   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   13 39 o 44.428  15.074 38.035  0.0000  0.0000  23.194   15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   13 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   14 0  o 154.293 2.0423 148.900 160.400 160.400 186.124  8.7335  296.844  8.7335  -15.09 5.36   -1.80 1.47   -35.87970      4.084643 
1 1 1 5   14 1  o 236.771 3.1461 231.627 27.000  27.000  592.351  21.046  532.028  21.046  2.72   1.38   -0.59 -0.81  12.73869       6.292209 
1 1 1 5   14 2  o 279.312 3.6833 272.024 289.400 289.400 826.820  29.064  739.246  29.064  1.18   -3.35  0.85  0.68   15.67667       7.366540 
1 1 1 5   14 3  o 254.344 2.9939 247.915 117.600 117.600 675.439  21.524  621.463  21.524  -0.41  0.78   0.07  0.09   10.61081       5.987708 
1 1 1 5   14 4  o 122.282 5.0541 113.866 0.0000  0.0000  149.949  12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   14 5  o 125.959 4.7539 119.339 174.500 174.500 187.747  16.751  133.436  16.751  -2.26  0.22   -0.33 0.06   21.55865       9.507761 
1 1 1 5   14 6  o 51.748  5.5335 42.456  0.0000  0.0000  26.869   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   14 7  o 337.513 6.8990 328.934 184.900 184.900 1155.73  65.859  1146.38  65.859  -0.05  -0.00  -0.08 -0.01  1.385742       13.79792 
1 1 1 5   14 8  o 221.710 3.4326 215.707 99.800  99.800  548.254  21.428  440.350  21.428  -1.21  6.98   1.54  0.55   24.33459       6.865112 
1 1 1 5   14 9  o 83.617  2.6881 75.982  271.000 271.000 74.688   6.3473  65.525   6.3473  0.01   -0.49  0.12  0.00   5.479172       5.376261 
1 1 1 5   14 10 o 125.032 2.8041 119.580 323.600 323.600 172.761  9.8789  141.263  9.8789  1.04   -0.77  -0.05 0.16   12.59595       5.608229 
1 1 1 5   14 11 o 84.768  2.6309 77.598  144.200 144.200 67.816   6.2996  76.263   6.2996  -0.76  0.55   -0.17 0.51   -4.982536      5.261728 
1 1 1 5   14 12 o 231.674 3.6583 226.533 302.000 302.000 560.472  23.957  517.138  23.957  1.25   -2.00  0.61  1.24   9.352234       7.316672 
1 1 1 5   14 13 o 160.225 3.1595 154.812 351.400 351.400 261.051  14.317  253.797  14.317  0.36   -0.05  -0.45 0.14   2.263718       6.318954 
1 1 1 5   14 14 o 138.517 3.0596 133.398 306.700 306.700 214.377  11.931  171.520  11.931  1.39   -1.86  0.11  0.38   15.46971       6.119178 
1 1 1 5   14 15 o 48.353  4.2327 35.567  335.500 335.500 18.517   5.6792  29.064   5.6792  0.19   -0.08  -0.01 0.01   -10.90633      8.465486 
1 1 1 5   14 16 o 110.544 2.6712 104.605 157.100 157.100 123.128  8.3517  121.792  8.3517  -0.08  0.03   -0.23 0.24   0.6044083      5.342317 
1 1 1 5   14 17 f 44.441  3.0599 39.619  169.700 169.700 22.669   3.8179  17.133   3.8179  -1.34  0.24   -0.79 0.30   6.228477       6.119708 
1 1 1 5   14 18 o 144.988 2.2474 140.123 155.500 155.500 218.910  9.2107  202.302  9.2107  -1.24  0.56   -0.50 0.57   5.727356       4.494715 
1 1 1 5   14 19 o 147.991 2.1399 144.560 304.400 304.400 198.198  8.9244  241.484  8.9244  2.18   -3.19  0.33  0.84   -14.62445      4.279762 
1 1 1 5   14 20 o 178.105 2.2643 173.609 72.000  72.000  320.944  11.406  314.454  11.406  0.04   0.11   0.04  -0.03  1.822098       4.528578 
1 1 1 5   14 21 o 128.479 2.0314 123.637 235.500 235.500 131.575  7.2541  202.827  7.2541  -4.96  -7.21  0.44  -1.16  -27.72901      4.062882 
1 1 1 5   14 22 o 86.681  2.1480 81.880  172.700 172.700 68.484   5.2496  82.324   5.2496  -1.23  0.16   -0.30 0.08   -7.983269      4.296083 
1 1 1 5   14 23 o 186.223 2.3311 181.174 152.800 152.800 308.584  12.217  388.617  12.217  -3.51  1.81   -0.31 0.43   -21.48857      4.662288 
1 1 1 5   14 24 o 84.540  2.4565 79.980  103.700 103.700 68.675   5.8701  74.640   5.8701  -0.08  0.31   0.12  0.06   -3.528206      4.913014 
1 1 1 5   14 25 f 131.980 2.3880 128.504 271.300 271.300 193.569  8.8767  156.583  8.8767  0.11   -4.85  1.92  0.08   14.01202       4.775990 
1 1 1 5   14 26 o 57.906  5.2201 52.213  34.100  34.100  19.424   7.5404  53.499   7.5404  0.60   0.41   -0.01 -0.02  -30.03800      10.44017 
1 1 1 5   14 27 f 15.228  6.8211 6.3513  0.0000  0.0000  -1.9090  4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   14 28 o 30.631  8.3445 17.919  0.0000  0.0000  9.8789   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   14 29 o 28.789  8.9365 19.754  0.0000  0.0000  8.4949   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   14 30 o 118.229 3.2681 114.758 267.700 267.700 120.312  10.833  163.025  10.833  -0.07  -1.74  0.20  -0.02  -18.06371      6.536273 
1 1 1 5   14 31 o 19.463  8.1758 12.909  0.0000  0.0000  0.7159   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   14 32 o 87.230  4.9787 84.245  0.0000  0.0000  76.931   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   14 33 o 28.025  9.6365 20.264  0.0000  0.0000  7.6359   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   14 34 o 97.495  4.8950 94.486  0.0000  0.0000  96.355   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   14 35 o 35.304  11.308 29.740  0.0000  0.0000  13.410   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   14 36 o 24.875  11.184 18.007  0.0000  0.0000  -3.5793  11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   14 37 o 28.084  12.165 4.0023  0.0000  0.0000  0.9068   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   14 38 o 36.827  12.889 25.981  0.0000  0.0000  14.651   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   14 39 o 37.947  13.922 31.178  0.0000  0.0000  15.415   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   15 0  o 206.382 2.8900 201.280 210.200 210.200 401.455  16.847  452.949  16.847  -1.95  -1.14  -0.27 -0.48  -12.47548      5.779906 
1 1 1 5   15 1  o 65.460  1.6755 60.085  330.000 330.000 42.570   3.1021  43.190   3.1021  0.14   -0.08  -0.64 1.10   -0.4738922     3.350972 
1 1 1 5   15 2  o 42.520  2.1994 31.878  165.900 165.900 24.864   2.5294  12.408   2.5294  -4.26  1.07   -1.04 0.56   14.64705       4.398726 
1 1 1 5   15 3  o 123.438 1.8053 117.682 197.100 197.100 158.301  6.2996  146.799  6.2996  -0.45  -0.14  -0.10 -0.07  4.658813       3.610595 
1 1 1 5   15 4  o 110.885 8.0699 106.294 0.0000  0.0000  123.987  17.897  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   15 5  o 196.955 5.0738 191.775 150.400 150.400 377.545  28.253  403.746  28.253  -0.57  0.32   -0.17 0.28   -6.651413      10.14760 
1 1 1 5   15 6  o 154.453 2.8846 148.998 181.900 181.900 244.729  12.599  233.514  12.599  -0.41  -0.01  -0.21 -0.01  3.630615       5.769255 
1 1 1 5   15 7  o 116.670 3.1949 110.443 358.600 358.600 158.014  10.452  116.542  10.452  2.04   -0.05  -0.24 0.01   17.77325       6.389825 
1 1 1 5   15 8  o 24.790  5.5747 9.3744  26.200  26.200  6.2519   4.3906  5.9178   4.3906  0.03   0.01   -0.09 -0.11  0.4961281      11.14934 
1 1 1 5   15 9  o 117.152 2.7813 108.557 122.400 122.400 142.934  9.2107  132.243  9.2107  -0.13  0.20   0.02  0.04   4.562508       5.562569 
1 1 1 5   15 10 f 51.854  3.8655 43.415  172.400 172.400 17.419   5.3451  38.657   5.3451  -3.66  0.49   -0.73 0.20   -20.47780      7.730955 
1 1 1 5   15 11 o 84.734  3.3670 73.987  259.600 259.600 74.736   8.0654  69.391   8.0654  -0.03  -0.16  0.05  -0.02  3.154045       6.734049 
1 1 1 5   15 12 o 70.329  3.6996 60.199  314.900 314.900 65.716   7.1109  35.841   7.1109  2.09   -2.09  0.00  0.43   21.23956       7.399208 
1 1 1 5   15 13 o 124.218 2.9620 120.184 263.700 263.700 172.809  10.356  137.589  10.356  -0.11  -0.96  0.08  -0.02  14.17683       5.924072 
1 1 1 5   15 14 o 220.851 3.7301 215.285 182.300 182.300 545.057  23.194  437.344  23.194  -2.69  -0.11  -0.27 -0.02  24.38594       7.460123 
1 1 1 5   15 15 o 35.207  8.6015 28.026  0.0000  0.0000  13.029   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   15 16 o 55.584  5.9221 52.183  142.600 142.600 55.837   8.1131  13.935   8.1131  -2.90  2.22   -0.11 0.39   37.95778       11.84421 
1 1 1 5   15 17 o 251.027 4.1041 244.568 318.300 318.300 602.039  29.112  665.417  29.112  1.21   -1.08  -0.05 0.41   -12.62366      8.208117 
1 1 1 5   15 18 o 61.253  6.1552 51.688  0.0000  0.0000  37.750   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   15 19 o 47.723  9.6377 41.162  0.0000  0.0000  23.910   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   15 20 o 76.580  2.6695 73.048  163.100 163.100 55.360   5.7746  62.328   5.7746  -0.93  0.28   -0.66 0.44   -4.549294      5.339073 
1 1 1 5   15 21 o 27.932  6.0645 21.641  0.0000  0.0000  8.1608   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   15 22 o 24.890  4.6014 13.458  270.800 270.800 8.2563   3.3407  4.6770   3.3407  0.01   -0.39  0.11  0.00   6.391542       9.202891 
1 1 1 5   15 23 o 86.499  2.6165 81.827  135.000 135.000 60.371   6.2996  91.296   6.2996  -1.69  1.69   -0.00 0.31   -17.87604      5.233031 
1 1 1 5   15 24 o 59.864  3.0498 55.422  16.600  16.600  24.196   4.9156  50.110   4.9156  3.49   1.04   -0.46 -0.30  -21.64418      6.099672 
1 1 1 5   15 25 o 140.827 2.5101 137.237 37.600  37.600  165.125  9.8789  235.996  9.8789  1.27   0.98   -0.02 -0.07  -25.16214      5.020106 
1 1 1 5   15 26 o 59.084  3.2657 52.513  155.900 155.900 38.370   5.4405  32.023   5.4405  -0.33  0.15   -0.07 0.07   5.371445       6.531390 
1 1 1 5   15 27 o 127.610 2.4754 124.332 324.200 324.200 135.823  8.8290  193.760  8.8290  2.40   -1.73  -0.09 0.27   -22.70081      4.950741 
1 1 1 5   15 28 o 24.267  8.0273 16.083  0.0000  0.0000  5.7746   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   15 29 o 56.115  4.7201 50.584  0.0000  0.0000  31.784   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   15 30 f 81.497  4.7726 78.967  0.0000  0.0000  67.100   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   15 31 o 63.050  5.8284 60.410  0.0000  0.0000  40.422   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   15 32 o 58.009  6.4993 52.898  0.0000  0.0000  34.457   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   15 33 o 133.550 4.8242 130.168 0.0000  0.0000  180.922  12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   15 34 o 18.563  8.3476 8.2473  0.0000  0.0000  -2.5771  6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   15 35 o 34.460  11.352 27.411  0.0000  0.0000  12.742   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   15 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   15 37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   16 0  o 98.024  2.0828 82.655  45.300  45.300  96.021   5.7746  96.403   5.7746  0.02   0.02   0.00  -0.15  -0.1947403     4.165578 
1 1 1 5   16 1  o 109.037 2.2613 101.711 90.700  90.700  124.942  6.9677  113.345  6.9677  -0.00  0.21   0.02  0.00   5.317879       4.522592 
1 1 1 5   16 2  o 119.334 2.2229 115.704 251.200 251.200 183.451  7.3018  106.902  7.3018  -4.43  -13.06 1.95  -1.49  32.07361       4.445814 
1 1 1 5   16 3  o 112.965 3.1823 100.903 58.300  58.300  124.608  10.165  131.432  10.165  0.06   0.10   0.01  -0.02  -3.020630      6.364631 
1 1 1 5   16 4  o 37.873  5.0213 27.154  255.200 255.200 16.656   5.2496  12.885   5.2496  -0.10  -0.39  0.15  -0.08  5.625374       10.04253 
1 1 1 5   16 5  o 122.715 2.8557 119.190 358.200 358.200 165.459  9.8789  137.111  9.8789  0.38   -0.01  -0.02 0.00   11.55036       5.711332 
1 1 1 5   16 6  o 115.815 3.3763 111.040 66.300  66.300  147.324  11.024  122.412  11.024  1.05   2.40   0.79  -0.86  10.75504       6.752635 
1 1 1 5   16 7  f 61.086  3.5920 53.932  183.300 183.300 36.366   6.2041  38.561   6.2041  -0.07  -0.00  -0.04 -0.00  -1.796913      7.184019 
1 1 1 5   16 8  o 241.798 3.7504 235.873 60.500  60.500  637.737  25.580  538.471  25.580  2.12   3.75   0.51  -0.85  20.52661       7.500802 
1 1 1 5   16 9  o 108.020 2.9537 103.991 252.900 252.900 121.219  9.0199  112.820  9.0199  -0.12  -0.39  0.15  -0.10  3.887894       5.907308 
1 1 1 5   16 10 o 167.001 3.5868 162.868 280.200 280.200 281.572  16.942  278.327  16.942  0.02   -0.09  0.16  0.06   0.9716187      7.173626 
1 1 1 5   16 11 o 111.190 3.0703 103.797 43.400  43.400  115.969  9.6403  132.243  9.6403  0.58   0.55   -0.01 -0.21  -7.318077      6.140654 
1 1 1 5   16 12 o 138.945 3.5145 134.040 248.700 248.700 234.755  13.601  156.678  13.601  -1.62  -4.15  0.38  -0.35  28.09618       7.029015 
1 1 1 5   16 13 o 107.606 3.1831 101.503 109.100 109.100 116.685  9.6880  115.635  9.6880  -0.02  0.05   0.15  0.12   0.4878616      6.366266 
1 1 1 5   16 14 o 168.996 3.4168 164.784 319.900 319.900 275.034  16.322  298.562  16.322  0.46   -0.39  -0.03 0.15   -6.961075      6.833569 
1 1 1 5   16 15 o 185.758 3.5516 181.173 81.500  81.500  347.097  18.660  345.761  18.660  0.01   0.04   0.23  -0.07  0.3596802      7.103179 
1 1 1 5   16 16 o 63.519  6.1985 58.773  0.0000  0.0000  40.613   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   16 17 o 154.126 3.7217 150.011 337.300 337.300 269.116  16.131  210.177  16.131  0.79   -0.33  -0.03 0.03   19.12044       7.443383 
1 1 1 5   16 18 o 201.569 3.8178 196.445 308.700 308.700 417.586  21.762  399.498  21.762  0.12   -0.15  0.01  0.04   4.486649       7.635605 
1 1 1 5   16 19 o 161.515 3.8284 157.448 322.300 322.300 298.610  17.372  228.551  17.372  1.43   -1.11  -0.04 0.17   21.68803       7.656836 
1 1 1 5   16 20 o 41.493  11.350 34.907  0.0000  0.0000  18.278   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   16 21 o 48.672  10.638 39.852  0.0000  0.0000  25.246   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   16 22 o 167.644 2.5488 163.428 78.100  78.100  268.209  12.074  296.176  12.074  0.11   0.54   0.07  -0.03  -8.340973      5.097516 
1 1 1 5   16 23 o 92.969  3.0970 89.769  354.300 354.300 78.458   8.1131  95.782   8.1131  0.64   -0.06  -0.09 0.02   -9.316978      6.193967 
1 1 1 5   16 24 o 126.686 2.4644 122.522 321.800 321.800 157.824  8.8290  164.457  8.8290  0.26   -0.20  -0.06 0.24   -2.618164      4.928754 
1 1 1 5   16 25 o 92.970  4.1425 90.045  24.100  24.100  54.358   10.165  128.282  10.165  3.29   1.47   -0.15 -0.17  -39.75710      8.284916 
1 1 1 5   16 26 o 180.391 2.9027 175.825 276.400 276.400 283.052  14.699  375.398  14.699  0.40   -3.54  0.35  0.08   -25.59602      5.805490 
1 1 1 5   16 27 o 88.094  3.5484 83.070  0.0000  0.0000  78.029   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   16 28 f 26.061  8.5193 15.440  0.0000  0.0000  6.8245   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   16 29 o 66.389  7.4760 62.033  0.0000  0.0000  45.290   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   16 30 f 53.377  6.3034 50.295  0.0000  0.0000  29.159   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   16 31 o 49.521  13.771 38.261  0.0000  0.0000  28.348   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   16 32 o 38.536  14.853 28.564  0.0000  0.0000  14.031   16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   16 33 o 28.329  12.003 21.338  0.0000  0.0000  2.6248   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   16 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   16 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   17 0  o 220.792 2.9728 215.394 126.300 126.300 488.026  18.565  489.506  18.565  -0.03  0.05   0.15  0.48   -0.3350220     5.945507 
1 1 1 5   17 1  o 206.883 2.4724 201.797 197.000 197.000 444.502  14.460  413.338  14.460  -1.53  -0.47  -0.54 -0.37  7.531784       4.944896 
1 1 1 5   17 2  o 204.316 2.3776 199.080 157.600 157.600 457.149  13.697  380.886  13.697  -3.09  1.28   -0.32 0.32   18.66309       4.755132 
1 1 1 5   17 3  o 127.399 3.8218 123.170 127.500 127.500 183.117  13.697  144.079  13.697  -0.24  0.31   0.00  0.01   15.32130       7.643557 
1 1 1 5   17 4  o 147.108 5.2923 142.380 131.200 131.200 315.886  20.665  138.400  20.665  -4.10  4.69   0.05  0.38   60.32519       10.58450 
1 1 1 5   17 5  o 212.128 5.4777 206.815 183.700 183.700 402.171  32.691  509.407  32.691  -2.13  -0.14  -0.27 -0.04  -25.27621      10.95539 
1 1 1 5   17 6  o 173.531 3.2994 169.125 275.500 275.500 287.156  16.178  317.604  16.178  0.09   -0.91  0.21  0.04   -8.773041      6.598736 
1 1 1 5   17 7  o 362.428 4.9282 353.259 334.200 334.200 1373.59  50.492  1275.09  50.492  0.58   -0.28  -0.05 0.06   13.58926       9.856338 
1 1 1 5   17 8  o 295.991 4.1934 288.472 347.200 347.200 922.936  35.077  840.039  35.077  0.67   -0.15  -0.06 0.03   14.00327       8.386806 
1 1 1 5   17 9  o 82.500  3.9461 78.639  203.000 203.000 103.370  8.4949  40.565   8.4949  -2.98  -1.26  -0.13 -0.13  38.06376       7.892236 
1 1 1 5   17 10 o 140.529 3.4776 136.826 310.900 310.900 223.253  13.745  174.766  13.745  1.24   -1.43  0.04  0.27   17.25177       6.955104 
1 1 1 5   17 11 o 143.338 3.4826 139.339 172.700 172.700 233.753  14.031  180.636  14.031  -1.16  0.15   -0.09 0.02   18.52853       6.965173 
1 1 1 5   17 12 o 85.057  3.5190 66.810  110.900 110.900 67.196   8.4472  78.363   8.4472  -0.13  0.34   0.05  0.05   -6.564659      7.038101 
1 1 1 5   17 13 o 88.638  3.8333 83.485  255.400 255.400 68.723   9.5448  89.960   9.5448  -0.21  -0.79  0.10  -0.06  -11.97970      7.666694 
1 1 1 5   17 14 o 106.388 4.7772 102.298 163.800 163.800 174.909  13.172  66.193   13.172  -2.66  0.77   -0.08 0.05   51.09383       9.554450 
1 1 1 5   17 15 o 194.920 4.0743 189.926 270.200 270.200 359.410  22.430  406.418  22.430  0.00   -0.66  0.08  0.00   -12.05832      8.148670 
1 1 1 5   17 16 o 100.783 3.2145 96.727  161.400 161.400 102.082  9.1630  101.986  9.1630  -0.00  0.00   -0.07 0.05   0.4735565E-01  6.428933 
1 1 1 5   17 17 o 279.167 6.2226 272.096 0.0000  0.0000  786.541  34.743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   17 18 o 93.503  5.6144 89.990  0.0000  0.0000  88.146   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   17 19 o 158.165 5.2653 154.163 0.0000  0.0000  252.079  16.656  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   17 20 o 136.715 3.6544 133.347 158.700 158.700 182.688  14.126  194.189  14.126  -0.35  0.14   -0.14 0.13   -4.206375      7.308890 
1 1 1 5   17 21 o 109.464 5.3626 105.330 0.0000  0.0000  120.980  11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   17 22 o 56.246  8.6547 53.025  0.0000  0.0000  32.500   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   17 23 o 85.773  8.0678 58.734  0.0000  0.0000  75.499   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   17 24 o 68.286  3.8092 63.762  329.400 329.400 30.257   6.9200  67.816   6.9200  3.75   -2.22  -0.27 0.49   -27.50095      7.618399 
1 1 1 5   17 25 o 16.928  6.2694 7.6168  0.0000  0.0000  2.2908   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   17 26 o 56.805  8.6114 54.258  0.0000  0.0000  33.455   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   17 27 o 120.485 5.2681 117.433 0.0000  0.0000  147.372  12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   17 28 o 24.007  10.822 2.4505  0.0000  0.0000  -4.0088  10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   17 29 o 57.684  10.985 54.798  0.0000  0.0000  36.843   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   17 30 o 34.537  12.425 29.263  0.0000  0.0000  11.931   10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   17 31 o 58.513  13.858 53.694  0.0000  0.0000  40.375   15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   17 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   17 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   18 0  o 61.309  2.3221 55.900  163.000 163.000 48.726   3.9134  28.014   3.9134  -4.09  1.25   -0.83 0.56   16.89180       4.644284 
1 1 1 5   18 1  o 256.080 2.8986 249.419 129.100 129.100 707.414  20.951  609.914  20.951  -1.95  2.41   0.10  0.49   19.03711       5.797112 
1 1 1 5   18 2  f 64.947  3.6139 57.110  200.200 200.200 58.176   6.3473  29.064   6.3473  -2.91  -1.07  -0.34 -0.29  22.41171       7.227808 
1 1 1 5   18 3  o 417.513 9.3388 406.941 0.0000  0.0000  1770.71  77.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   18 4  o 111.753 3.6961 108.846 317.600 317.600 137.445  11.645  114.108  11.645  0.40   -0.37  -0.01 0.06   10.44140       7.392251 
1 1 1 5   18 5  o 126.303 4.0235 122.104 357.200 357.200 166.891  14.365  154.197  14.365  0.44   -0.02  -0.21 0.02   5.025436       8.046962 
1 1 1 5   18 6  f 116.979 3.6544 113.513 29.200  29.200  159.971  11.979  116.781  11.979  2.76   1.54   -0.36 -0.59  18.46070       7.308840 
1 1 1 5   18 7  o 67.917  3.8771 58.030  318.900 318.900 47.867   7.4450  44.956   7.4450  0.10   -0.09  -0.01 0.10   2.143196       7.754146 
1 1 1 5   18 8  o 237.152 4.0988 231.182 32.700  32.700  578.177  27.489  554.506  27.489  0.39   0.25   -0.10 -0.21  4.990707       8.197663 
1 1 1 5   18 9  o 121.094 3.9825 116.638 216.300 216.300 167.321  13.554  129.141  13.554  -1.15  -0.85  -0.06 -0.21  15.76435       7.964916 
1 1 1 5   18 10 o 156.425 3.5169 151.949 242.900 242.900 250.647  15.558  241.436  15.558  -0.13  -0.26  0.13  -0.18  2.944138       7.033812 
1 1 1 5   18 11 o 66.001  5.8570 58.988  0.0000  0.0000  43.906   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   18 12 o 75.060  4.5243 72.068  221.300 221.300 67.100   9.4971  47.533   9.4971  -0.89  -0.78  -0.03 -0.25  13.03421       9.048691 
1 1 1 5   18 13 o 100.317 3.6657 95.984  111.300 111.300 124.703  10.213  80.367   10.213  -0.68  1.74   0.13  0.12   22.09785       7.331316 
1 1 1 5   18 14 o 69.602  6.2739 64.391  0.0000  0.0000  48.965   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   18 15 o 127.011 4.1487 123.764 10.900  10.900  186.267  14.794  141.072  14.794  1.22   0.24   -0.13 -0.05  17.79162       8.297369 
1 1 1 5   18 16 o 119.205 5.2847 115.345 0.0000  0.0000  143.315  12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   18 17 o 38.690  10.772 31.897  0.0000  0.0000  16.035   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   18 18 o 24.204  10.721 18.833  0.0000  0.0000  -2.7680  10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   18 19 o 181.958 4.9833 177.350 0.0000  0.0000  334.307  18.135  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   18 20 o 86.264  5.4770 82.880  0.0000  0.0000  75.356   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   18 21 f 115.595 5.7181 112.653 0.0000  0.0000  135.536  13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   18 22 f 114.038 6.2146 111.151 0.0000  0.0000  132.482  14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   18 23 o 24.840  10.480 12.638  0.0000  0.0000  1.3840   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   18 24 o 32.231  12.720 28.252  0.0000  0.0000  7.6836   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   18 25 o 45.932  11.287 40.882  0.0000  0.0000  23.576   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   18 26 f 29.266  12.327 22.967  0.0000  0.0000  3.1498   12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   18 27 o 52.540  12.851 48.124  0.0000  0.0000  31.784   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   18 28 o 34.624  13.546 31.229  0.0000  0.0000  10.261   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   18 29 o 27.946  12.354 17.689  0.0000  0.0000  -0.9545  13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   18 30 o 36.128  13.841 28.892  0.0000  0.0000  12.551   14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   18 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   19 0  o 127.447 2.4931 123.233 111.900 111.900 173.954  8.9721  152.288  8.9721  -0.03  0.08   0.00  0.00   8.500320       4.986284 
1 1 1 5   19 1  o 108.257 2.3745 104.966 331.700 331.700 108.572  7.2541  126.851  7.2541  0.88   -0.48  -0.12 0.19   -8.442085      4.748981 
1 1 1 5   19 2  o 282.136 3.9328 274.990 0.0000  0.0000  799.187  22.192  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   19 3  o 84.542  3.7474 80.663  191.500 191.500 52.878   8.6858  94.016   8.6858  -3.33  -0.68  -0.44 -0.18  -24.32990      7.494730 
1 1 1 5   19 4  o 70.126  3.9635 66.320  38.400  38.400  55.074   7.8267  44.383   7.8267  0.78   0.61   -0.10 -0.43  7.622108       7.927032 
1 1 1 5   19 5  o 39.464  8.1384 34.505  0.0000  0.0000  16.417   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   19 6  o 160.413 4.2305 156.353 54.600  54.600  269.355  19.185  250.504  19.185  0.07   0.10   0.00  -0.01  5.875763       8.461093 
1 1 1 5   19 7  o 38.871  8.4028 29.028  0.0000  0.0000  15.988   6.3473  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   19 8  o 250.718 3.9976 244.451 30.900  30.900  630.721  28.348  637.976  28.348  0.14   0.08   -0.16 -0.30  -1.446640      7.995200 
1 1 1 5   19 9  o 211.963 5.5050 206.596 0.0000  0.0000  453.331  23.337  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   19 10 o 101.146 3.8950 98.545  225.800 225.800 130.573  10.881  79.127   10.881  -1.65  -1.69  0.01  -0.22  25.43196       7.789962 
1 1 1 5   19 11 o 193.280 5.0248 188.389 0.0000  0.0000  376.734  19.424  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   19 12 o 131.514 3.8860 128.192 356.500 356.500 208.316  14.269  144.174  14.269  1.02   -0.06  -0.04 0.01   24.38567       7.771941 
1 1 1 5   19 13 o 115.416 5.2927 112.493 0.0000  0.0000  134.582  12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   19 14 o 81.324  5.9564 78.253  0.0000  0.0000  67.052   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   19 15 o 58.203  6.6827 50.140  0.0000  0.0000  34.505   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   19 16 o 125.815 4.8174 122.587 0.0000  0.0000  159.876  12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   19 17 o 80.396  5.6987 77.341  0.0000  0.0000  65.573   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   19 18 o 85.657  6.1565 83.488  0.0000  0.0000  74.736   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   19 19 o 87.065  6.5503 84.006  0.0000  0.0000  77.408   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   19 20 o 75.901  7.8910 73.430  0.0000  0.0000  59.512   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   19 21 o 68.214  6.7864 65.165  0.0000  0.0000  47.820   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   19 22 o 60.227  7.8448 56.653  0.0000  0.0000  37.654   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   19 23 o 41.615  13.341 34.917  0.0000  0.0000  19.519   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   19 24 o 64.086  9.3086 59.990  0.0000  0.0000  43.477   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   19 25 o 44.696  13.879 41.550  0.0000  0.0000  23.194   13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   19 26 o 62.394  11.826 56.057  0.0000  0.0000  44.240   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   19 27 f 84.739  9.5460 81.619  0.0000  0.0000  76.979   16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   19 28 o 35.037  12.345 29.244  0.0000  0.0000  13.124   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 0  o 27.419  5.0639 17.371  0.0000  0.0000  7.8267   2.6725  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 1  o 98.818  3.1953 96.277  51.200  51.200  102.702  8.9244  94.160   8.9244  0.55   0.68   0.18  -0.83  4.322395       6.390569 
1 1 1 5   20 2  o 75.816  4.3748 71.877  0.0000  0.0000  57.889   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 3  o 44.089  7.0900 39.694  0.0000  0.0000  19.805   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 4  o 31.532  9.1033 19.102  0.0000  0.0000  10.499   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 5  f 105.421 4.4817 102.448 0.0000  0.0000  112.008  9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 6  o 138.357 4.6566 134.854 0.0000  0.0000  193.092  12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 7  o 181.640 4.8738 177.040 0.0000  0.0000  333.162  17.706  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 8  o 66.905  5.9561 64.179  0.0000  0.0000  45.433   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 9  o 110.601 4.7465 107.800 0.0000  0.0000  123.510  10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 10 f 75.422  5.7265 72.534  0.0000  0.0000  57.698   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 11 o 124.221 5.0136 121.076 0.0000  0.0000  156.058  12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 12 o 34.042  10.437 24.107  0.0000  0.0000  12.313   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 13 o 57.720  7.3587 49.903  0.0000  0.0000  34.218   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 14 o 59.374  7.8370 55.085  0.0000  0.0000  36.318   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 15 o 44.529  9.4497 39.059  0.0000  0.0000  21.476   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 16 o 104.327 5.4207 101.687 0.0000  0.0000  110.720  11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 17 o 70.143  7.7563 66.065  0.0000  0.0000  51.017   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 18 f 35.633  12.076 28.372  0.0000  0.0000  13.363   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 19 o 52.155  10.388 45.671  0.0000  0.0000  30.018   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 20 o 53.253  9.6775 47.120  0.0000  0.0000  30.925   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 21 o 85.779  7.7890 83.028  0.0000  0.0000  76.693   13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 22 o 49.525  12.992 44.264  0.0000  0.0000  28.730   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 23 o 83.534  7.3128 77.768  0.0000  0.0000  72.731   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 24 o 32.327  12.919 18.302  0.0000  0.0000  8.2085   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   20 25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   21 0  o 76.638  4.2968 71.291  0.0000  0.0000  59.273   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   21 1  o 119.260 3.7416 116.241 0.0000  0.0000  143.220  8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   21 2  o 59.559  6.5305 54.985  0.0000  0.0000  36.223   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   21 3  o 37.955  11.302 34.138  0.0000  0.0000  15.606   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   21 4  o 197.140 6.9114 192.150 0.0000  0.0000  397.780  27.250  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   21 5  o 153.992 4.7727 150.091 0.0000  0.0000  239.814  14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   21 6  o 59.260  6.5635 55.966  0.0000  0.0000  35.889   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   21 7  o 78.429  5.6591 76.226  0.0000  0.0000  62.566   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   21 8  o 118.517 4.7516 115.515 0.0000  0.0000  142.266  11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   21 9  o 124.453 4.9084 121.301 0.0000  0.0000  157.108  12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   21 10 o 50.206  9.6602 47.270  0.0000  0.0000  27.394   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   21 11 o 53.454  7.7674 49.901  0.0000  0.0000  29.637   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   21 12 o 51.194  9.6294 48.359  0.0000  0.0000  28.491   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   21 13 o 50.393  9.0927 45.814  0.0000  0.0000  27.489   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   21 14 o 51.370  9.2056 47.796  0.0000  0.0000  28.634   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   21 15 o 55.881  7.7717 51.256  0.0000  0.0000  32.500   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   21 16 f 17.882  8.5853 7.4390  0.0000  0.0000  -11.6924 8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   21 17 o 100.971 6.2390 98.224  0.0000  0.0000  104.945  12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   21 18 o 46.544  11.899 43.515  0.0000  0.0000  24.960   11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   21 19 o 73.512  7.3035 71.104  0.0000  0.0000  56.314   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   21 20 o 82.571  7.1091 78.494  0.0000  0.0000  70.966   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   21 21 o 99.650  6.8724 96.570  0.0000  0.0000  103.370  13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   22 0  o 53.888  8.4134 51.292  0.0000  0.0000  30.448   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   22 1  o 58.759  14.324 53.030  0.0000  0.0000  40.709   16.703  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   22 2  o 52.055  16.007 48.137  0.0000  0.0000  32.786   18.278  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   22 3  o 45.696  17.128 36.699  0.0000  0.0000  23.003   21.142  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   22 4  o 128.586 5.8641 125.329 0.0000  0.0000  169.230  15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   22 5  o 71.533  6.5048 68.927  0.0000  0.0000  52.640   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   22 6  o 34.037  11.857 27.603  0.0000  0.0000  11.931   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   22 7  o 181.410 6.2611 176.818 0.0000  0.0000  337.839  22.717  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   22 8  o 83.799  7.9731 76.994  0.0000  0.0000  73.304   13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   22 9  o 28.741  11.914 24.200  0.0000  0.0000  4.1520   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   22 10 o 44.417  13.024 41.719  0.0000  0.0000  22.908   12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   22 11 o 118.929 6.3804 115.918 0.0000  0.0000  145.988  15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   22 12 o 79.399  8.8958 74.488  0.0000  0.0000  67.005   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   22 13 f 70.032  9.5746 64.344  0.0000  0.0000  52.592   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   22 14 o 17.188  8.5825 8.6681  0.0000  0.0000  -30.3048 12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   22 15 o 24.303  11.424 17.182  0.0000  0.0000  -11.7401 14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   22 16 o 65.669  8.2848 59.741  0.0000  0.0000  45.720   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   23 0  o 73.226  5.6375 68.383  0.0000  0.0000  54.978   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 5   23 1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   23 2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   23 3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   23 4  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   23 5  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   23 6  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 5   23 7  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   0  0  o 541.182 11.299 541.174 0.0000  0.0000  2936.32  122.174 2936.32  122.174 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  1  o 128.920 3.7644 64.533  0.0000  0.0000  166.652  9.6880  166.652  9.6880  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   0  3  o 571.739 14.503 571.555 0.0000  0.0000  3282.37  165.603 3282.37  165.603 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  4  o 399.686 10.176 320.793 0.0000  0.0000  1602.48  81.226  1602.48  81.226  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  5  o 309.619 6.5883 287.061 0.0000  0.0000  960.495  40.756  960.495  40.756  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  6  o 485.836 8.6849 483.065 0.0000  0.0000  2365.54  84.328  2365.54  84.328  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  7  o 876.019 17.763 876.019 0.0000  0.0000  7731.68  310.922 7731.68  310.922 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  8  o 232.589 4.3225 232.557 0.0000  0.0000  541.764  20.092  541.764  20.092  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  9  o 509.827 9.1146 509.827 0.0000  0.0000  2607.12  92.871  2607.12  92.871  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  10 o 222.586 4.2380 221.161 0.0000  0.0000  496.235  18.851  496.235  18.851  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  11 o 129.906 2.8502 4.0606  0.0000  0.0000  169.039  7.3972  169.039  7.3972  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  12 o 153.500 3.2522 153.276 0.0000  0.0000  235.996  9.9743  235.996  9.9743  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  13 o 542.763 9.7142 542.763 0.0000  0.0000  2953.59  105.375 2953.59  105.375 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  14 o 255.761 5.6413 255.691 0.0000  0.0000  655.395  28.825  655.395  28.825  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  15 o 254.609 5.6576 254.609 0.0000  0.0000  649.477  28.778  649.477  28.778  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  16 o 96.356  3.8268 29.424  0.0000  0.0000  93.301   7.3495  93.301   7.3495  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  17 o 145.633 4.1693 144.514 0.0000  0.0000  212.658  12.122  212.658  12.122  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  18 f 137.839 3.9890 108.611 0.0000  0.0000  190.514  10.977  190.514  10.977  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  19 o 572.536 11.789 572.536 0.0000  0.0000  3288.48  134.868 3288.48  134.868 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  20 o 308.839 5.7684 308.839 0.0000  0.0000  955.245  35.602  955.245  35.602  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  21 o 536.797 9.6666 536.797 0.0000  0.0000  2888.55  103.704 2888.55  103.704 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  22 o 757.727 13.510 757.727 0.0000  0.0000  5766.36  204.593 5766.36  204.593 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  23 o 234.532 4.8170 234.528 0.0000  0.0000  551.022  22.573  551.022  22.573  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  24 o 54.604  6.3049 20.231  0.0000  0.0000  31.021   6.7291  31.021   6.7291  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  25 o 160.876 4.0848 159.556 0.0000  0.0000  259.428  13.124  259.428  13.124  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  26 o 460.871 8.4199 460.871 0.0000  0.0000  2131.02  77.552  2131.02  77.552  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  27 o 16.010  10.260 3.3898  0.0000  0.0000  0.8113   7.1586  0.8113   7.1586  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  28 o 536.828 9.7239 536.828 0.0000  0.0000  2896.04  104.325 2896.04  104.325 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  29 f 300.146 5.8005 300.146 0.0000  0.0000  903.464  34.791  903.464  34.791  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  30 o 205.797 4.5967 205.751 0.0000  0.0000  424.649  18.899  424.649  18.899  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  31 o 449.594 8.5732 449.594 0.0000  0.0000  2032.47  77.027  2032.47  77.027  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  32 o 181.572 5.8086 181.571 0.0000  0.0000  331.444  21.046  331.444  21.046  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  33 o 101.676 6.7733 100.384 0.0000  0.0000  105.088  13.649  105.088  13.649  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  34 f 21.598  13.142 6.6941  0.0000  0.0000  4.6770   10.404  4.6770   10.404  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  35 o 374.615 7.8616 374.615 0.0000  0.0000  1411.58  58.844  1411.58  58.844  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  36 o 126.268 6.7110 126.233 0.0000  0.0000  161.355  16.847  161.355  16.847  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  37 o 34.480  17.065 5.5937  0.0000  0.0000  17.992   14.031  17.992   14.031  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  38 o 131.854 8.3020 131.854 0.0000  0.0000  177.009  21.714  177.009  21.714  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  39 o 200.118 7.1265 200.118 0.0000  0.0000  404.223  28.444  404.223  28.444  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  40 o 72.833  13.076 70.266  0.0000  0.0000  58.510   17.324  58.510   17.324  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  41 o 23.496  16.032 18.510  0.0000  0.0000  -9.0676  22.192  -9.0676  22.192  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  42 o 135.096 8.9650 135.096 0.0000  0.0000  187.603  24.005  187.603  24.005  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  43 o 41.995  21.583 40.230  0.0000  0.0000  28.778   22.860  28.778   22.860  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  44 o 27.085  17.852 23.095  0.0000  0.0000  0.5250   23.767  0.5250   23.767  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 6   0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   0  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   1  0  o 412.354 5.3934 388.843 36.900  36.900  1896.22  62.614  1518.91  62.614  6.67   5.01   -0.39 -1.34  45.75027       10.78677 
1 1 1 6   1  1  o 390.949 5.0467 356.291 271.300 271.300 1420.70  55.694  1643.33  55.694  0.11   -5.09  1.22  0.05   -28.47336      10.09339 
1 1 1 6   1  2  o 239.853 3.1882 182.041 72.900  72.900  596.122  21.619  555.317  21.619  0.37   1.19   0.41  -0.28  8.506058       6.376468 
1 1 1 6   1  3  o 326.637 4.2105 285.048 214.700 214.700 1049.64  38.895  1086.01  38.895  -0.35  -0.24  -0.06 -0.17  -5.566711      8.420973 
1 1 1 6   1  4  o 378.928 5.1451 338.204 206.000 206.000 1485.65  55.121  1390.58  55.121  -1.65  -0.80  -0.52 -0.66  12.54410       10.29025 
1 1 1 6   1  5  o 431.761 4.3850 403.143 119.600 119.600 1841.39  53.546  1891.26  53.546  -0.48  0.85   0.47  0.79   -5.775421      8.770039 
1 1 1 6   1  6  o 156.330 1.7593 81.760  81.900  81.900  244.347  7.7790  244.538  7.7790  0.00   0.02   1.78  -0.52  -0.6106567E-01 3.518593 
1 1 1 6   1  7  o 391.523 3.5619 382.500 112.700 112.700 1472.53  39.420  1597.80  39.420  -1.30  3.11   0.79  0.80   -15.99847      7.123888 
1 1 1 6   1  8  o 265.512 2.4893 257.543 151.400 151.400 657.256  18.660  755.186  18.660  -4.38  2.40   -0.75 1.17   -18.44171      4.978528 
1 1 1 6   1  9  o 173.955 1.7496 163.558 186.600 186.600 325.717  8.5903  280.522  8.5903  -2.48  -0.29  -0.57 -0.13  12.99037       3.499188 
1 1 1 6   1  10 o 190.460 1.9056 178.480 273.300 273.300 350.390  10.261  375.636  10.261  0.06   -1.01  0.38  0.04   -6.627655      3.811132 
1 1 1 6   1  11 o 149.068 1.5365 139.889 326.700 326.700 182.926  6.3950  265.441  6.3950  11.05  -7.26  -1.27 2.94   -27.67696      3.073020 
1 1 1 6   1  12 o 397.045 3.9869 386.284 134.900 134.900 1731.95  44.622  1432.30  44.622  -6.61  6.62   0.00  1.70   37.73621       7.973809 
1 1 1 6   1  13 o 343.866 3.2001 335.352 72.600  72.600  1214.58  31.116  1152.35  31.116  0.47   1.50   0.54  -0.38  9.048920       6.400201 
1 1 1 6   1  14 o 606.106 6.1607 590.879 278.000 278.000 3668.60  105.613 3694.66  105.613 0.02   -0.13  0.18  0.05   -2.149597      12.32134 
1 1 1 6   1  15 o 748.886 13.472 729.917 0.0000  0.0000  5633.69  201.777 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   1  16 o 131.509 1.8026 120.936 167.300 167.300 156.583  6.6814  190.180  6.6814  -3.31  0.75   -0.95 0.45   -12.77393      3.605222 
1 1 1 6   1  17 o 179.718 2.2572 153.705 124.000 124.000 301.330  11.454  345.570  11.454  -1.77  2.63   0.42  1.04   -12.30821      4.514459 
1 1 1 6   1  18 f 579.928 6.9899 565.166 281.300 281.300 3582.74  114.490 3167.88  114.490 0.30   -1.51  0.11  0.04   35.76874       13.97973 
1 1 1 6   1  19 o 619.125 5.9990 603.079 216.000 216.000 3906.02  105.041 3776.17  105.041 -0.87  -0.63  -0.16 -0.49  10.48724       11.99807 
1 1 1 6   1  20 f 206.061 2.3181 193.083 8.7000  8.7000  411.716  13.506  437.964  13.506  1.19   0.18   -0.65 -0.20  -6.369019      4.636263 
1 1 1 6   1  21 o 301.461 2.8883 291.777 342.100 342.100 898.167  24.626  920.454  24.626  0.35   -0.11  -0.17 0.12   -3.696533      5.776505 
1 1 1 6   1  22 o 323.742 3.1646 315.893 146.000 146.000 1078.95  28.969  1019.24  28.969  -1.10  0.74   -0.18 0.45   9.220734       6.329127 
1 1 1 6   1  23 o 400.757 3.7472 391.006 230.200 230.200 1595.80  42.474  1620.28  42.474  -0.22  -0.27  0.07  -0.36  -3.054535      7.494478 
1 1 1 6   1  24 o 219.537 2.4902 211.514 277.000 277.000 480.056  15.463  484.447  15.463  0.01   -0.05  0.05  0.01   -0.9999847     4.980384 
1 1 1 6   1  25 o 417.520 3.9000 406.973 51.100  51.100  1765.65  46.054  1726.75  46.054  0.14   0.18   0.01  -0.05  4.657867       7.799970 
1 1 1 6   1  26 o 148.900 2.0645 140.372 331.100 331.100 233.514  8.6858  210.463  8.6858  1.77   -0.98  -0.43 0.68   7.740311       4.128938 
1 1 1 6   1  27 o 199.659 2.4521 194.397 199.000 199.000 414.102  13.840  384.179  13.840  -0.80  -0.28  -0.14 -0.11  7.493530       4.904123 
1 1 1 6   1  28 o 102.204 2.2151 97.243  161.200 161.200 98.455   6.3950  110.815  6.3950  -2.22  0.75   -1.48 1.14   -6.046974      4.430253 
1 1 1 6   1  29 o 250.529 2.7007 244.208 146.300 146.300 629.481  19.137  627.763  19.137  -0.02  0.01   -0.02 0.04   0.3428802      5.401431 
1 1 1 6   1  30 f 126.492 2.2949 120.742 13.800  13.800  164.075  8.2085  156.344  8.2085  0.43   0.11   -0.24 -0.12  3.056038       4.589706 
1 1 1 6   1  31 o 76.350  3.0620 69.520  108.900 108.900 64.618   6.5859  52.544   6.5859  -0.20  0.59   0.09  0.07   7.907135       6.124071 
1 1 1 6   1  32 o 126.687 2.5082 122.464 162.400 162.400 171.759  8.9721  150.140  8.9721  -2.18  0.69   -0.86 0.61   8.532463       5.016349 
1 1 1 6   1  33 o 65.258  4.6541 56.773  357.100 357.100 42.570   8.5903  43.143   8.5903  0.02   -0.00  -0.05 0.00   -0.4387894     9.308249 
1 1 1 6   1  34 o 27.781  10.691 16.774  0.0000  0.0000  5.2496   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   1  35 o 60.473  8.2864 43.986  0.0000  0.0000  36.938   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   1  36 o 125.189 2.9921 121.078 128.200 128.200 156.583  10.595  157.776  10.595  -0.03  0.03   0.03  0.14   -0.4765167     5.984253 
1 1 1 6   1  37 o 135.000 3.5018 129.584 322.700 322.700 190.610  13.363  175.577  13.363  0.64   -0.49  -0.13 0.45   5.567810       7.003657 
1 1 1 6   1  38 o 101.517 7.1221 95.335  0.0000  0.0000  104.038  14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   1  39 o 121.736 3.6885 118.328 175.900 175.900 144.031  12.695  154.244  12.695  -0.25  0.02   -0.08 0.01   -4.194710      7.376971 
1 1 1 6   1  40 o 53.263  12.999 45.852  0.0000  0.0000  30.782   13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   1  41 o 84.954  10.337 79.399  0.0000  0.0000  74.593   17.562  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   1  42 o 63.153  9.6351 15.158  0.0000  0.0000  41.281   12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   1  43 o 94.877  9.9344 91.773  0.0000  0.0000  93.873   18.851  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   1  44 o 28.396  12.729 20.868  0.0000  0.0000  -4.3906  14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   1  45 o 41.783  17.412 31.023  0.0000  0.0000  11.979   24.148  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   1  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   2  0  o 168.049 2.0235 138.109 240.800 240.800 306.675  9.5925  259.237  9.5925  -1.19  -2.13  0.26  -0.43  14.11424       4.046980 
1 1 1 6   2  1  o 553.101 6.6536 527.780 245.100 245.100 3036.40  104.086 3094.76  104.086 -0.19  -0.42  0.28  -0.33  -5.276306      13.30725 
1 1 1 6   2  2  o 104.041 1.8139 76.775  109.500 109.500 93.396   5.2974  124.226  5.2974  -0.92  2.59   0.43  0.35   -14.81618      3.627835 
1 1 1 6   2  3  o 460.903 5.8760 421.256 330.600 330.600 2102.25  76.597  2154.46  76.597  0.14   -0.08  -0.02 0.03   -5.663940      11.75202 
1 1 1 6   2  4  o 299.530 4.0854 259.932 148.400 148.400 871.251  34.600  925.370  34.600  -1.06  0.65   -0.25 0.50   -9.033997      8.170880 
1 1 1 6   2  5  o 283.338 2.9894 225.145 245.200 245.200 862.899  23.910  745.880  23.910  -3.72  -8.06  2.59  -3.04  20.65018       5.978891 
1 1 1 6   2  6  o 177.292 1.9986 156.749 193.600 193.600 312.927  10.022  315.933  10.022  -0.18  -0.04  -0.68 -0.35  -0.8479309     3.997211 
1 1 1 6   2  7  o 243.621 2.3785 230.835 47.200  47.200  488.647  16.178  709.227  16.178  16.05  17.32  0.38  -4.98  -45.27124      4.757067 
1 1 1 6   2  8  o 368.132 3.4137 356.602 81.700  81.700  1467.66  35.459  1250.28  35.459  1.09   7.45   1.52  -0.45  29.52515       6.827409 
1 1 1 6   2  9  o 56.146  1.0659 31.738  324.400 324.400 25.866   1.6703  37.750   1.6703  4.41   -3.16  -1.08 3.17   -10.58242      2.131880 
1 1 1 6   2  10 o 344.645 3.2118 334.435 85.600  85.600  1299.77  31.212  1083.57  31.212  0.59   7.65   1.30  -0.20  31.36423       6.423594 
1 1 1 6   2  11 o 333.715 3.4483 327.779 265.300 265.300 1107.92  32.548  1121.94  32.548  -0.06  -0.68  2.45  -0.40  -2.102203      6.896647 
1 1 1 6   2  12 o 216.340 2.1156 205.815 320.400 320.400 492.178  12.933  444.788  12.933  1.86   -1.53  -0.15 0.77   10.95268       4.231295 
1 1 1 6   2  13 o 766.663 6.7412 747.271 5.9000  5.9000  6142.52  146.083 5651.15  146.083 3.77   0.39   -0.78 -0.16  32.04590       13.48236 
1 1 1 6   2  14 o 458.676 7.1280 446.627 289.000 289.000 2174.79  92.442  2045.26  92.442  0.40   -1.17  0.38  0.30   14.11920       14.25608 
1 1 1 6   2  15 o 656.147 6.6681 639.399 146.300 146.300 4290.87  123.748 4338.36  123.748 -0.32  0.22   -0.25 0.60   -3.618530      13.33610 
1 1 1 6   2  16 o 886.295 8.9345 863.758 196.400 196.400 8313.49  223.730 7470.63  223.730 -2.03  -0.60  -0.15 -0.10  47.54938       17.86903 
1 1 1 6   2  17 o 380.388 7.7610 370.742 39.300  39.300  1379.99  83.422  1524.93  83.422  0.34   0.28   -0.01 -0.04  -19.05130      15.52193 
1 1 1 6   2  18 o 360.011 3.8426 348.754 0.4000  0.4000  1197.73  39.038  1400.51  39.038  6.93   0.05   -1.72 -0.03  -28.16296      7.685225 
1 1 1 6   2  19 o 456.384 4.6337 444.985 348.300 348.300 2030.37  59.798  2141.00  59.798  1.21   -0.25  -0.34 0.15   -12.11969      9.267404 
1 1 1 6   2  20 o 333.039 3.1424 323.528 218.900 218.900 1145.52  29.589  1074.60  29.589  -1.33  -1.08  -0.13 -0.60  10.64709       6.284707 
1 1 1 6   2  21 o 554.497 4.9480 540.457 114.300 114.300 3108.36  77.599  3051.29  77.599  -0.05  0.11   0.01  0.02   5.146851       9.895962 
1 1 1 6   2  22 o 485.552 4.4179 472.924 182.700 182.700 2299.63  60.657  2423.72  60.657  -1.32  -0.06  -0.35 -0.03  -12.77750      8.835793 
1 1 1 6   2  23 o 266.284 2.7724 257.621 200.300 200.300 670.046  20.855  750.175  20.855  -1.83  -0.68  -0.27 -0.23  -15.04578      5.544723 
1 1 1 6   2  24 o 268.055 2.7869 260.198 40.800  40.800  794.844  21.046  647.138  21.046  10.29  8.88   -0.55 -3.68  27.55147       5.573898 
1 1 1 6   2  25 o 152.545 2.1330 146.435 341.200 341.200 258.521  9.1630  208.459  9.1630  2.66   -0.91  -0.28 0.22   16.40910       4.265905 
1 1 1 6   2  26 o 301.040 3.0171 292.718 227.500 227.500 836.078  25.628  981.684  25.628  -4.19  -4.58  0.10  -1.09  -24.18381      6.034250 
1 1 1 6   2  27 o 186.423 2.3662 181.023 68.400  68.400  325.144  12.456  371.293  12.456  1.03   2.60   0.49  -0.46  -12.37752      4.732394 
1 1 1 6   2  28 o 216.456 2.6582 211.541 230.300 230.300 473.614  16.274  464.642  16.274  -0.28  -0.34  0.12  -0.64  2.072525       5.316464 
1 1 1 6   2  29 o 133.333 2.3065 127.514 196.700 196.700 189.178  8.6858  167.130  8.6858  -2.19  -0.65  -0.82 -0.54  8.268219       4.612996 
1 1 1 6   2  30 o 213.402 2.4060 208.333 218.000 218.000 479.579  14.508  433.001  14.508  -3.62  -2.83  -0.57 -2.29  10.91338       4.811970 
1 1 1 6   2  31 o 108.744 2.2499 105.148 136.600 136.600 118.785  6.9200  118.022  6.9200  -0.06  0.05   -0.03 0.63   0.3510895      4.499725 
1 1 1 6   2  32 o 75.670  3.3967 70.994  26.900  26.900  49.013   7.2063  66.527   7.2063  1.16   0.59   -0.15 -0.20  -11.57310      6.793426 
1 1 1 6   2  33 o 136.337 3.2903 131.135 207.100 207.100 161.880  12.599  212.802  12.599  -1.96  -1.01  -0.16 -0.22  -18.67484      6.580655 
1 1 1 6   2  34 o 153.577 2.9447 147.421 185.900 185.900 232.512  12.790  240.434  12.790  -0.35  -0.04  -0.32 -0.07  -2.579224      5.889474 
1 1 1 6   2  35 o 69.421  5.4269 62.858  343.700 343.700 81.179   9.0676  25.055   9.0676  4.41   -1.29  -0.40 0.26   41.02092       10.85385 
1 1 1 6   2  36 o 72.370  8.4079 67.239  0.0000  0.0000  52.974   12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   2  37 o 78.282  7.4986 73.962  0.0000  0.0000  61.898   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   2  38 o 74.002  4.7770 69.461  274.100 274.100 50.922   9.9743  59.751   9.9743  0.02   -0.27  0.07  0.01   -5.965324      9.553921 
1 1 1 6   2  39 f 107.948 6.8526 104.116 0.0000  0.0000  117.783  14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   2  40 o 69.917  10.648 64.533  0.0000  0.0000  50.397   14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   2  41 o 139.697 3.7322 136.129 359.500 359.500 196.576  14.747  197.291  14.747  0.03   -0.00  -0.35 0.01   -0.2562103     7.464395 
1 1 1 6   2  42 o 33.755  13.560 27.171  0.0000  0.0000  7.0154   13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   2  43 o 46.156  15.097 31.813  0.0000  0.0000  23.242   16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   2  44 o 110.342 9.6017 107.467 0.0000  0.0000  127.280  21.189  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   2  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   3  0  o 611.724 6.2621 589.493 339.100 339.100 3821.55  108.334 3682.72  108.334 0.94   -0.36  -0.31 0.27   11.34741       12.52417 
1 1 1 6   3  1  f 221.411 2.5311 150.588 179.700 179.700 474.330  15.844  506.830  15.844  -0.89  0.00   -0.28 0.00   -7.339294      5.062201 
1 1 1 6   3  2  o 288.009 3.7292 218.230 242.200 242.200 870.726  30.353  790.883  30.353  -0.59  -1.12  0.12  -0.18  13.86108       7.458487 
1 1 1 6   3  3  o 472.929 6.3550 461.078 116.400 116.400 2202.32  84.997  2285.36  84.997  -0.26  0.52   0.14  0.18   -8.779327      12.71003 
1 1 1 6   3  4  o 80.586  1.5820 70.313  15.000  15.000  43.811   3.4361  90.246   3.4361  15.45  4.13   -3.98 -2.29  -28.81121      3.163963 
1 1 1 6   3  5  o 220.626 2.4953 210.990 269.000 269.000 510.504  15.558  464.117  15.558  -0.02  -1.19  0.24  -0.01  10.51274       4.990593 
1 1 1 6   3  6  o 201.085 2.2405 188.903 331.900 331.900 400.787  12.742  408.327  12.742  0.33   -0.18  -0.39 0.58   -1.874939      4.480927 
1 1 1 6   3  7  o 167.473 1.8998 147.264 73.900  73.900  306.293  8.9721  255.992  8.9721  0.73   2.53   0.43  -0.27  15.01768       3.799662 
1 1 1 6   3  8  o 186.546 1.8957 180.272 215.400 215.400 318.654  9.9743  378.929  9.9743  -6.36  -4.53  -1.24 -3.59  -16.15564      3.791438 
1 1 1 6   3  9  o 150.519 1.6581 133.609 85.700  85.700  270.834  6.9677  186.363  6.9677  0.57   7.67   1.07  -0.16  28.06006       3.316282 
1 1 1 6   3  10 o 223.727 2.3947 216.728 14.700  14.700  534.748  15.129  467.982  15.129  5.19   1.36   -1.96 -1.10  14.92128       4.789472 
1 1 1 6   3  11 o 322.272 3.0114 313.987 5.6000  5.6000  1010.32  27.441  1068.69  27.441  0.42   0.04   -0.04 -0.01  -9.055481      6.022775 
1 1 1 6   3  12 o 358.822 3.3231 349.688 259.200 259.200 1354.98  33.693  1223.55  33.693  -0.42  -2.23  0.32  -0.13  18.31439       6.646191 
1 1 1 6   3  13 o 737.312 7.2745 718.711 271.100 271.100 5591.45  151.667 5314.31  151.667 0.02   -0.95  0.17  0.01   18.79358       14.54893 
1 1 1 6   3  14 o 566.663 5.9284 552.664 223.700 223.700 3222.04  95.019  3211.16  95.019  -0.07  -0.06  -0.02 -0.42  0.9601440      11.85686 
1 1 1 6   3  15 o 576.729 5.9835 561.917 260.800 260.800 3384.45  97.596  3279.98  97.596  -0.10  -0.63  0.22  -0.07  9.057007       11.96698 
1 1 1 6   3  16 o 275.330 3.0224 265.664 23.600  23.600  734.187  23.528  783.057  23.528  0.92   0.40   -0.18 -0.20  -8.874725      6.044847 
1 1 1 6   3  17 o 504.569 5.2972 491.840 28.300  28.300  2401.57  75.499  2702.47  75.499  2.88   1.55   -0.28 -0.42  -29.81747      10.59441 
1 1 1 6   3  18 o 317.672 3.7074 307.806 280.400 280.400 1004.07  33.311  1015.81  33.311  0.01   -0.08  0.05  0.02   -1.847839      7.414883 
1 1 1 6   3  19 o 58.745  2.0200 38.885  355.300 355.300 30.782   3.3407  38.466   3.3407  0.82   -0.07  -0.28 0.05   -6.539822      4.039916 
1 1 1 6   3  20 o 289.871 2.7884 282.261 229.900 229.900 828.060  22.860  853.354  22.860  -0.61  -0.73  0.18  -1.01  -4.362915      5.576874 
1 1 1 6   3  21 o 459.617 4.6147 446.908 209.600 209.600 1979.17  59.894  2256.92  59.894  -4.73  -2.69  -0.58 -0.97  -30.21585      9.229419 
1 1 1 6   3  22 o 179.553 2.6369 171.865 44.500  44.500  347.384  13.363  298.705  13.363  2.50   2.46   -0.02 -1.38  13.55547       5.273704 
1 1 1 6   3  23 f 228.724 2.4227 218.460 20.800  20.800  554.268  15.653  493.467  15.653  4.46   1.70   -1.87 -1.67  13.29123       4.845450 
1 1 1 6   3  24 o 88.349  2.1965 41.815  217.800 217.800 79.270   5.4883  76.931   5.4883  -0.11  -0.09  -0.04 -0.14  1.323441       4.392950 
1 1 1 6   3  25 o 99.367  2.1868 70.109  36.100  36.100  86.619   6.1087  111.770  6.1087  2.16   1.57   -0.17 -0.52  -12.65546      4.373564 
1 1 1 6   3  26 o 208.854 2.4325 204.078 47.300  47.300  424.124  14.365  449.227  14.365  2.23   2.42   0.32  -4.02  -6.009659      4.864978 
1 1 1 6   3  27 o 103.945 2.7256 97.841  21.300  21.300  69.152   7.5404  155.867  7.5404  20.14  7.86   -2.95 -2.72  -41.71180      5.451200 
1 1 1 6   3  28 o 335.284 3.3172 326.429 65.200  65.200  1098.32  31.450  1155.16  31.450  0.88   1.90   0.73  -0.86  -8.476318      6.634357 
1 1 1 6   3  29 o 173.020 2.1983 168.343 168.500 168.500 320.992  10.738  279.090  10.738  -2.06  0.42   -0.34 0.15   12.10896       4.396508 
1 1 1 6   3  30 o 184.399 2.3886 179.713 194.600 194.600 333.830  12.456  347.193  12.456  -0.72  -0.19  -0.52 -0.29  -3.623322      4.777127 
1 1 1 6   3  31 o 175.240 2.6982 170.716 35.000  35.000  322.185  13.363  293.503  13.363  2.21   1.55   -0.58 -1.60  8.183685       5.396389 
1 1 1 6   3  32 o 407.353 4.0340 396.786 230.900 230.900 1585.25  46.436  1750.38  46.436  -2.13  -2.62  0.14  -0.67  -20.26807      8.068024 
1 1 1 6   3  33 f 166.427 2.8002 161.607 23.100  23.100  319.513  13.076  238.668  13.076  5.86   2.50   -0.77 -0.80  24.28830       5.600426 
1 1 1 6   3  34 o 75.580  3.5724 71.331  270.700 270.700 56.314   7.6359  58.367   7.6359  0.00   -0.15  0.24  0.01   -1.357597      7.144815 
1 1 1 6   3  35 o 155.140 2.8608 151.234 262.400 262.400 245.827  12.551  236.759  12.551  -0.02  -0.14  0.04  -0.01  2.922379       5.721536 
1 1 1 6   3  36 o 152.441 3.1769 148.303 153.600 153.600 236.139  13.697  230.126  13.697  -0.11  0.06   -0.04 0.06   1.972305       6.353726 
1 1 1 6   3  37 o 76.230  4.9072 67.484  216.700 216.700 80.320   10.118  40.279   10.118  -2.03  -1.51  -0.09 -0.31  26.26300       9.814441 
1 1 1 6   3  38 o 31.100  11.859 22.916  0.0000  0.0000  7.1109   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   3  39 o 142.161 3.8263 137.879 38.600  38.600  192.423  15.367  214.949  15.367  0.71   0.56   -0.07 -0.32  -7.922653      7.652539 
1 1 1 6   3  40 o 45.880  11.505 42.785  0.0000  0.0000  22.669   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   3  41 o 54.592  12.313 46.980  0.0000  0.0000  32.500   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   3  42 o 71.151  11.470 67.057  0.0000  0.0000  53.356   16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   3  43 o 90.290  7.8756 87.643  0.0000  0.0000  83.851   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   3  44 o 104.550 12.964 100.888 0.0000  0.0000  118.642  27.107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   3  45 o 106.111 11.019 102.117 0.0000  0.0000  121.028  23.385  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   3  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   4  0  o 341.702 3.1556 332.490 246.100 246.100 1186.04  30.496  1151.44  30.496  -0.27  -0.60  0.26  -0.29  5.062866       6.311196 
1 1 1 6   4  1  o 396.360 4.2218 386.060 224.500 224.500 1504.45  47.295  1644.33  47.295  -1.09  -1.07  -0.00 -0.23  -17.64548      8.443626 
1 1 1 6   4  2  o 375.723 3.6884 365.952 72.800  72.800  1367.87  39.181  1459.88  39.181  0.37   1.19   0.22  -0.15  -12.24466      7.376847 
1 1 1 6   4  3  o 243.443 2.9203 233.904 107.500 107.500 667.565  19.996  523.104  19.996  -2.18  6.93   1.04  0.73   29.67041       5.840638 
1 1 1 6   4  4  o 353.895 3.7619 345.241 340.700 340.700 1265.17  37.654  1243.35  37.654  0.33   -0.12  -0.27 0.21   3.081421       7.523811 
1 1 1 6   4  5  o 469.977 4.9129 458.026 324.900 324.900 2151.59  65.287  2278.59  65.287  0.45   -0.32  -0.02 0.06   -13.51068      9.825770 
1 1 1 6   4  6  o 74.431  1.2739 68.460  187.700 187.700 35.745   2.5294  79.365   2.5294  -12.79 -1.74  -2.62 -0.73  -29.30227      2.547787 
1 1 1 6   4  7  o 508.137 5.0781 495.290 168.800 168.800 2647.88  72.970  2532.19  72.970  -0.51  0.10   -0.07 0.03   11.38303       10.15619 
1 1 1 6   4  8  o 104.560 1.4301 92.563  208.200 208.200 94.923   4.1997  124.799  4.1997  -3.66  -1.96  -0.64 -0.96  -14.28615      2.860102 
1 1 1 6   4  9  o 385.583 3.8859 375.112 134.200 134.200 1571.12  42.331  1408.29  42.331  -2.97  3.06   0.03  1.09   21.11536       7.771707 
1 1 1 6   4  10 o 302.009 2.8118 292.433 235.200 235.200 948.516  24.005  877.359  24.005  -0.87  -1.25  0.11  -0.31  11.78055       5.623659 
1 1 1 6   4  11 o 120.778 1.3701 106.599 327.700 327.700 139.402  4.6770  152.526  4.6770  0.89   -0.56  -0.22 0.46   -5.433159      2.740246 
1 1 1 6   4  12 o 790.456 7.6718 769.916 248.600 248.600 6727.42  171.186 5824.15  171.186 -2.29  -5.83  0.62  -0.58  57.13623       15.34361 
1 1 1 6   4  13 o 159.334 2.0113 148.667 292.000 292.000 283.767  9.0199  225.735  9.0199  2.35   -5.82  1.35  1.30   18.21098       4.022585 
1 1 1 6   4  14 o 321.875 3.4826 313.594 51.900  51.900  997.863  31.689  1076.18  31.689  1.30   1.66   0.17  -0.70  -12.16547      6.965251 
1 1 1 6   4  15 o 285.077 3.1712 276.705 129.400 129.400 720.013  25.437  911.864  25.437  -5.37  6.53   0.27  1.35   -33.64899      6.342467 
1 1 1 6   4  16 o 486.392 6.2397 474.533 289.700 289.700 2253.53  85.760  2491.01  85.760  1.10   -3.08  0.73  0.60   -24.41193      12.47943 
1 1 1 6   4  17 o 576.162 5.9284 561.880 220.900 220.900 3253.54  96.594  3399.53  96.594  -0.73  -0.63  -0.04 -0.28  -12.66901      11.85679 
1 1 1 6   4  18 o 111.454 1.8996 105.343 269.500 269.500 112.056  5.9655  137.064  5.9655  -0.05  -5.39  3.95  -0.07  -11.21868      3.799146 
1 1 1 6   4  19 o 301.634 3.6405 294.372 239.300 239.300 858.986  31.021  963.645  31.021  -1.72  -2.90  0.48  -0.89  -17.34860      7.281046 
1 1 1 6   4  20 o 593.271 5.2332 578.145 9.0000  9.0000  3550.00  87.812  3503.09  87.812  0.26   0.04   -0.18 -0.06  3.953735       10.46634 
1 1 1 6   4  21 o 478.732 4.4481 466.613 62.600  62.600  2321.06  60.228  2270.28  60.228  0.04   0.07   0.00  -0.01  5.303436       8.896296 
1 1 1 6   4  22 o 229.346 2.7346 222.359 101.400 101.400 489.888  17.706  564.099  17.706  -0.75  3.73   1.08  0.45   -16.17885      5.469111 
1 1 1 6   4  23 o 415.638 3.9006 404.609 217.000 217.000 1815.57  45.815  1647.05  45.815  -4.17  -3.15  -0.41 -1.45  20.27173       7.801283 
1 1 1 6   4  24 o 88.158  2.4126 81.119  56.800  56.800  75.213   6.0132  80.367   6.0132  0.45   0.69   0.43  -0.98  -2.923286      4.825158 
1 1 1 6   4  25 o 134.413 2.5025 129.244 216.200 216.200 227.262  9.3062  139.688  9.3062  -12.80 -9.36  -0.99 -3.11  32.57646       5.005045 
1 1 1 6   4  26 o 215.611 2.5120 210.170 13.100  13.100  465.262  15.319  465.405  15.319  0.00   0.00   -0.02 -0.01  -0.3320313E-01 5.024083 
1 1 1 6   4  27 o 325.181 3.2588 316.952 68.200  68.200  1045.40  29.971  1073.51  29.971  0.04   0.11   0.01  -0.01  -4.322113      6.517574 
1 1 1 6   4  28 o 216.367 2.5033 211.364 31.200  31.200  472.182  15.319  465.405  15.319  0.31   0.19   -0.35 -0.67  1.566025       5.006616 
1 1 1 6   4  29 f 231.593 2.6432 224.208 229.800 229.800 496.808  17.276  579.132  17.276  -4.77  -5.65  0.42  -2.47  -17.77341      5.286462 
1 1 1 6   4  30 o 176.404 2.2911 168.951 55.600  55.600  335.978  11.406  288.110  11.406  1.89   2.76   0.30  -0.77  13.56752       4.582222 
1 1 1 6   4  31 o 136.844 2.3583 132.394 242.100 242.100 163.503  9.0676  213.231  9.0676  -3.49  -6.60  1.32  -1.94  -18.16972      4.716530 
1 1 1 6   4  32 o 111.664 2.8431 105.895 319.300 319.300 109.527  8.9244  141.454  8.9244  1.34   -1.16  -0.04 0.25   -14.29623      5.686224 
1 1 1 6   4  33 o 30.337  9.9515 13.526  0.0000  0.0000  8.9721   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   4  34 o 30.599  10.120 17.591  0.0000  0.0000  9.0676   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   4  35 o 78.145  4.7464 74.165  258.900 258.900 67.768   10.452  55.551   10.452  -0.27  -1.38  0.92  -0.38  7.817078       9.492791 
1 1 1 6   4  36 o 66.433  8.1176 60.853  0.0000  0.0000  44.622   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   4  37 o 103.940 3.7489 100.802 246.200 246.200 120.121  10.977  97.643   10.977  -0.46  -1.03  0.18  -0.20  10.81300       7.497758 
1 1 1 6   4  38 o 113.300 6.5499 108.890 0.0000  0.0000  129.571  14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   4  39 o 138.158 4.0428 134.452 280.100 280.100 175.481  15.749  210.320  15.749  0.25   -1.39  0.32  0.12   -12.60822      8.085674 
1 1 1 6   4  40 f 49.737  10.992 43.707  0.0000  0.0000  26.582   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   4  41 f 29.233  12.685 16.869  0.0000  0.0000  -0.6204  13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   4  42 o 86.887  8.0742 82.987  0.0000  0.0000  77.599   14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   4  43 o 94.722  10.883 92.323  0.0000  0.0000  95.019   20.617  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   4  44 o 56.685  18.708 53.333  0.0000  0.0000  39.181   24.626  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   4  45 o 53.159  15.489 47.278  0.0000  0.0000  33.645   17.467  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   4  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   4  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   4  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   5  0  o 180.146 1.8355 169.746 202.300 202.300 273.554  9.2585  380.122  9.2585  -12.36 -5.06  -2.33 -2.30  -29.57817      3.671088 
1 1 1 6   5  1  o 168.997 1.6818 160.924 186.400 186.400 262.101  8.0176  310.302  8.0176  -3.70  -0.42  -1.03 -0.24  -14.26103      3.363673 
1 1 1 6   5  2  o 268.261 2.6307 255.640 256.000 256.000 691.617  19.949  749.411  19.949  -0.41  -1.64  0.43  -0.23  -10.77197      5.261431 
1 1 1 6   5  3  o 251.201 2.5336 243.100 299.900 299.900 654.822  17.992  608.578  17.992  0.63   -1.10  0.17  0.30   9.204712       5.067129 
1 1 1 6   5  4  o 274.438 2.8993 261.388 349.400 349.400 665.846  22.383  847.341  22.383  11.28  -2.11  -2.26 0.88   -33.06659      5.798508 
1 1 1 6   5  5  o 361.612 3.8474 352.367 45.600  45.600  1254.86  39.325  1365.48  39.325  0.99   1.02   0.00  -0.23  -15.29602      7.694827 
1 1 1 6   5  6  o 422.997 4.4325 412.799 333.300 333.300 1753.91  53.021  1831.27  53.021  1.16   -0.58  -0.38 0.51   -9.144348      8.864923 
1 1 1 6   5  7  o 275.488 2.9767 267.073 149.200 149.200 764.062  23.194  754.852  23.194  -0.19  0.11   -0.16 0.30   1.671692       5.953365 
1 1 1 6   5  8  o 63.271  1.2502 50.706  190.300 190.300 31.546   2.1953  49.538   2.1953  -3.32  -0.60  -0.70 -0.26  -14.21820      2.500449 
1 1 1 6   5  9  o 321.089 3.2745 312.836 354.400 354.400 1007.31  29.732  1056.28  29.732  0.80   -0.08  -0.24 0.05   -7.624817      6.549035 
1 1 1 6   5  10 o 244.476 2.5866 236.128 123.800 123.800 554.363  17.849  643.082  17.849  -3.18  4.76   0.70  1.69   -18.14478      5.173161 
1 1 1 6   5  11 o 345.621 3.5694 337.150 251.000 251.000 1221.97  34.886  1168.91  34.886  -0.26  -0.76  0.21  -0.17  7.677368       7.138719 
1 1 1 6   5  12 o 144.809 1.6659 135.600 265.900 265.900 238.954  6.7768  182.401  6.7768  -0.49  -6.87  1.78  -0.26  19.52675       3.331797 
1 1 1 6   5  13 o 419.052 4.3507 408.217 22.100  22.100  1820.72  51.542  1695.83  51.542  1.41   0.57   -0.23 -0.22  14.90198       8.701308 
1 1 1 6   5  14 o 169.928 2.1958 156.060 97.600  97.600  300.566  10.547  277.325  10.547  -0.13  0.95   0.31  0.09   6.838669       4.391510 
1 1 1 6   5  15 o 155.557 2.1711 149.832 245.100 245.100 230.889  9.5448  253.463  9.5448  -1.14  -2.46  1.66  -1.96  -7.255661      4.342260 
1 1 1 6   5  16 o 309.329 4.0215 302.603 258.400 258.400 929.092  35.173  986.743  35.173  -0.39  -1.90  1.19  -0.51  -9.318695      8.042994 
1 1 1 6   5  17 o 587.875 6.1365 572.717 310.300 310.300 3442.00  102.034 3484.24  102.034 0.19   -0.22  0.06  0.34   -3.592224      12.27302 
1 1 1 6   5  18 o 183.211 2.1659 173.422 59.400  59.400  351.106  11.215  320.754  11.215  0.29   0.49   0.04  -0.08  8.283508       4.331841 
1 1 1 6   5  19 o 99.335  1.9581 83.395  38.000  38.000  82.419   5.4405  116.447  5.4405  5.10   3.99   -0.60 -2.41  -17.12762      3.916291 
1 1 1 6   5  20 o 66.153  2.2049 8.0553  264.600 264.600 49.060   4.1043  38.800   4.1043  -0.15  -1.61  0.78  -0.15  7.755260       4.409716 
1 1 1 6   5  21 o 195.169 2.2950 189.952 85.700  85.700  355.497  12.647  407.564  12.647  0.30   3.97   1.66  -0.25  -13.33894      4.590059 
1 1 1 6   5  22 o 134.066 1.8712 122.023 253.000 253.000 200.202  7.0632  160.496  7.0632  -1.05  -3.42  0.53  -0.36  14.80853       3.742424 
1 1 1 6   5  23 o 38.022  3.9949 13.910  337.300 337.300 14.842   4.2952  14.126   4.2952  0.14   -0.06  -0.44 0.45   0.9413834      7.989776 
1 1 1 6   5  24 o 244.854 2.6252 238.848 149.300 149.300 650.288  18.135  551.929  18.135  -2.03  1.21   -0.10 0.17   20.08536       5.250444 
1 1 1 6   5  25 o 56.195  3.3948 37.811  56.300  56.300  36.843   5.3451  26.821   5.3451  0.78   1.18   0.18  -0.44  8.917206       6.789658 
1 1 1 6   5  26 o 57.206  3.2744 23.778  108.300 108.300 33.359   5.2974  32.214   5.2974  -0.04  0.14   0.30  0.22   1.001110       6.548731 
1 1 1 6   5  27 o 249.002 2.7709 242.249 98.300  98.300  669.998  19.471  573.882  19.471  -0.78  5.32   1.13  0.34   19.30031       5.541897 
1 1 1 6   5  28 o 118.340 2.2697 109.015 238.200 238.200 132.530  7.5881  148.088  7.5881  -0.68  -1.09  0.21  -0.43  -6.573471      4.539331 
1 1 1 6   5  29 o 45.069  4.0576 35.462  82.400  82.400  25.628   5.0588  15.749   5.0588  0.16   1.21   0.30  -0.08  10.95965       8.115248 
1 1 1 6   5  30 o 176.607 2.4363 172.126 332.700 332.700 315.313  12.170  309.491  12.170  0.14   -0.07  -0.07 0.10   1.648392       4.872694 
1 1 1 6   5  31 o 221.892 2.7853 216.294 299.800 299.800 516.136  17.467  471.228  17.467  0.65   -1.14  0.14  0.23   10.11943       5.570590 
1 1 1 6   5  32 o 108.020 3.1022 103.268 249.500 249.500 134.773  9.4016  100.507  9.4016  -1.21  -3.23  0.64  -0.56  15.86090       6.204392 
1 1 1 6   5  33 o 93.093  3.1759 89.351  84.500  84.500  68.723   8.2085  107.236  8.2085  0.49   5.16   1.14  -0.22  -20.68543      6.351738 
1 1 1 6   5  34 o 205.605 2.7082 200.655 234.800 234.800 427.274  15.749  420.067  15.749  -0.19  -0.26  0.18  -0.50  1.752472       5.416457 
1 1 1 6   5  35 o 147.367 2.9999 141.981 228.300 228.300 219.388  12.504  216.190  12.504  -0.09  -0.10  0.03  -0.28  1.084885       5.999733 
1 1 1 6   5  36 f 134.422 3.0266 130.242 248.500 248.500 174.861  11.502  187.842  11.502  -0.24  -0.60  0.25  -0.24  -4.828461      6.053136 
1 1 1 6   5  37 o 147.789 2.9252 144.015 290.200 290.200 195.239  12.170  244.490  12.170  0.86   -2.35  0.32  0.28   -16.66266      5.850480 
1 1 1 6   5  38 o 203.597 3.2078 198.825 243.200 243.200 407.659  18.469  425.556  18.469  -0.42  -0.84  0.55  -0.75  -4.395081      6.415606 
1 1 1 6   5  39 o 119.607 3.6916 116.526 272.100 272.100 132.434  12.456  156.344  12.456  0.03   -0.94  0.21  0.02   -9.995140      7.383190 
1 1 1 6   5  40 o 125.932 3.6468 122.746 229.300 229.300 153.481  12.981  166.700  12.981  -0.08  -0.09  0.00  -0.01  -5.248688      7.293537 
1 1 1 6   5  41 o 27.185  12.237 11.602  0.0000  0.0000  -5.2974  13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   5  42 f 63.809  12.254 58.599  0.0000  0.0000  44.622   15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   5  43 o 28.156  13.446 23.337  0.0000  0.0000  -22.9076 21.046  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   5  44 o 119.357 10.216 116.335 0.0000  0.0000  151.572  24.387  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   5  45 f 60.588  15.338 57.050  0.0000  0.0000  44.097   18.612  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   5  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   5  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   6  0  o 171.482 1.8798 155.852 80.500  80.500  286.488  9.1153  301.902  9.1153  0.02   0.09   0.01  -0.00  -4.494583      3.759658 
1 1 1 6   6  1  o 252.279 2.3477 245.320 338.400 338.400 630.483  16.751  642.987  16.751  0.42   -0.17  -0.42 0.39   -2.478149      4.695318 
1 1 1 6   6  2  f 351.118 3.4077 340.595 193.800 193.800 1371.11  33.693  1103.95  33.693  -12.28 -3.02  -2.28 -1.19  38.04407       6.815323 
1 1 1 6   6  3  o 383.360 4.3346 373.856 144.300 144.300 1542.82  46.960  1402.13  46.960  -4.03  2.89   -0.71 2.11   18.34967       8.669295 
1 1 1 6   6  4  o 562.510 5.4610 548.305 18.600  18.600  3020.65  86.810  3324.17  86.810  3.27   1.10   -0.54 -0.41  -26.97955      10.92193 
1 1 1 6   6  5  o 433.354 4.2834 422.466 308.700 308.700 1850.12  52.496  1910.44  52.496  0.21   -0.27  0.02  0.07   -6.960052      8.566711 
1 1 1 6   6  6  f 178.837 2.1512 166.898 146.100 146.100 317.699  10.881  322.138  10.881  -0.21  0.14   -0.25 0.61   -1.240875      4.302374 
1 1 1 6   6  7  o 405.347 4.1918 395.665 166.200 166.200 1637.75  48.058  1651.59  48.058  -0.23  0.06   -0.51 0.26   -1.707153      8.383542 
1 1 1 6   6  8  f 176.648 2.0059 166.057 335.500 335.500 314.406  10.022  309.825  10.022  0.34   -0.15  -0.86 0.99   1.296783       4.011813 
1 1 1 6   6  9  o 146.080 1.8526 135.690 40.700  40.700  231.080  7.6359  196.480  7.6359  1.99   1.71   -0.11 -0.73  11.84280       3.705291 
1 1 1 6   6  10 o 373.694 3.9792 364.120 289.100 289.100 1439.60  42.045  1356.13  42.045  0.27   -0.77  0.12  0.09   11.16815       7.958433 
1 1 1 6   6  11 o 169.107 1.8113 158.744 77.400  77.400  312.020  8.6381  261.146  8.6381  0.81   3.65   0.84  -0.39  15.04196       3.622677 
1 1 1 6   6  12 o 91.198  1.5542 73.397  199.400 199.400 83.899   4.0088  82.467   4.0088  -0.06  -0.02  -0.08 -0.06  0.7849503      3.108336 
1 1 1 6   6  13 o 135.625 1.8624 116.055 16.500  16.500  205.070  7.1109  164.028  7.1109  0.44   0.13   -0.01 -0.01  15.13092       3.724743 
1 1 1 6   6  14 o 444.980 4.7093 433.491 121.200 121.200 2143.48  59.130  1827.83  59.130  -2.26  3.72   0.25  0.48   35.46756       9.418645 
1 1 1 6   6  15 o 421.919 4.4758 411.549 246.500 246.500 1822.10  53.403  1742.55  53.403  -0.44  -1.01  0.31  -0.34  9.427856       8.951688 
1 1 1 6   6  16 o 307.116 3.4419 298.854 120.700 120.700 1043.25  29.780  849.393  29.780  -4.02  6.77   0.76  1.39   31.56061       6.883758 
1 1 1 6   6  17 o 311.639 3.2514 303.239 243.000 243.000 1077.37  28.539  871.776  28.539  -3.14  -6.16  0.62  -0.86  32.98611       6.502749 
1 1 1 6   6  18 o 469.821 4.9888 457.927 103.800 103.800 2245.08  66.289  2177.94  66.289  -0.02  0.08   0.00  0.00   7.146057       9.977690 
1 1 1 6   6  19 o 174.815 2.0369 160.811 290.600 290.600 312.211  10.070  299.278  10.070  0.22   -0.58  0.37  0.32   3.699127       4.073799 
1 1 1 6   6  20 f 79.035  1.8911 36.645  311.000 311.000 71.013   4.1997  54.501   4.1997  2.54   -2.93  0.33  2.32   10.44639       3.782116 
1 1 1 6   6  21 o 82.910  1.9741 72.074  208.500 208.500 68.007   4.6292  69.534   4.6292  -0.19  -0.10  -0.33 -0.51  -0.9209900     3.948288 
1 1 1 6   6  22 o 90.736  1.8819 71.777  138.100 138.100 68.341   4.7724  97.691   4.7724  -3.97  3.56   -0.13 1.20   -16.17346      3.763781 
1 1 1 6   6  23 o 89.624  2.0917 82.958  107.500 107.500 99.505   5.2019  63.282   5.2019  -2.47  7.81   1.60  1.12   20.20798       4.183311 
1 1 1 6   6  24 o 281.443 2.9010 273.820 117.900 117.900 849.489  23.051  738.673  23.051  -1.80  3.41   0.34  0.51   19.68698       5.801982 
1 1 1 6   6  25 o 383.578 3.6423 373.694 314.700 314.700 1466.51  39.516  1482.69  39.516  0.32   -0.32  0.01  0.98   -2.108887      7.284579 
1 1 1 6   6  26 o 101.404 2.0343 95.723  295.300 295.300 95.305   5.8223  110.815  5.8223  0.62   -1.31  0.26  0.32   -7.647820      4.068699 
1 1 1 6   6  27 o 173.950 2.2505 167.116 291.700 291.700 305.720  11.072  300.137  11.072  0.05   -0.13  0.07  0.07   1.604965       4.500909 
1 1 1 6   6  28 o 186.193 2.5286 181.437 304.500 304.500 352.729  13.315  341.704  13.315  0.35   -0.51  0.24  0.61   2.960434       5.057131 
1 1 1 6   6  29 o 279.686 3.0044 271.760 317.000 317.000 787.447  23.767  780.766  23.767  0.19   -0.17  -0.05 0.79   1.194458       6.008743 
1 1 1 6   6  30 o 134.518 2.5090 130.656 278.300 278.300 184.692  9.5448  177.868  9.5448  0.08   -0.56  0.69  0.21   2.536652       5.017977 
1 1 1 6   6  31 o 118.246 2.5031 112.322 301.100 301.100 161.403  8.3040  120.265  8.3040  0.74   -1.22  0.05  0.09   17.39523       5.006275 
1 1 1 6   6  32 o 34.112  10.700 26.724  0.0000  0.0000  11.740   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   6  33 o 223.856 2.9396 218.181 1.7000  1.7000  499.432  18.612  505.350  18.612  0.09   0.00   -0.07 -0.00  -1.321793      5.879277 
1 1 1 6   6  34 o 236.055 3.1417 229.844 300.700 300.700 506.496  20.903  614.066  20.903  2.32   -3.91  0.35  0.63   -22.78493      6.283493 
1 1 1 6   6  35 o 73.909  5.0177 55.055  171.000 171.000 63.473   10.404  47.342   10.404  -0.07  0.01   -0.00 0.00   10.91253       10.03538 
1 1 1 6   6  36 o 105.358 4.0618 101.144 255.700 255.700 93.969   11.979  130.955  11.979  -0.38  -1.48  0.18  -0.10  -17.55256      8.123686 
1 1 1 6   6  37 o 75.296  7.9861 62.682  0.0000  0.0000  57.508   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   6  38 o 51.629  11.806 46.000  0.0000  0.0000  28.682   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   6  39 o 86.702  7.6786 83.129  0.0000  0.0000  76.549   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   6  40 o 43.519  13.150 40.265  0.0000  0.0000  20.474   12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   6  41 o 32.534  13.822 24.951  0.0000  0.0000  2.5771   15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   6  42 o 138.386 7.7077 134.881 0.0000  0.0000  197.196  21.333  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   6  43 o 91.341  12.644 88.093  0.0000  0.0000  91.105   23.098  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   6  44 o 120.184 10.166 117.142 0.0000  0.0000  154.006  24.435  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   6  45 o 62.443  14.581 58.902  0.0000  0.0000  46.006   17.897  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   6  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   6  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   7  0  o 234.104 2.3352 222.004 108.200 108.200 550.020  15.463  546.393  15.463  -0.04  0.11   0.31  0.23   0.7746429      4.670480 
1 1 1 6   7  1  o 426.178 4.3239 416.807 354.800 354.800 1785.36  52.115  1851.12  52.115  1.76   -0.16  -1.56 0.29   -7.715515      8.647829 
1 1 1 6   7  2  o 354.630 3.2299 344.591 114.400 114.400 1332.22  32.357  1186.52  32.357  -1.47  3.24   0.44  0.50   20.54276       6.459860 
1 1 1 6   7  3  o 439.043 4.3583 427.942 45.300  45.300  1906.39  54.119  1952.68  54.119  0.17   0.18   0.00  -0.07  -5.271973      8.716694 
1 1 1 6   7  4  f 394.344 4.1207 384.364 252.000 252.000 1537.19  45.958  1575.71  45.958  -0.03  -0.09  0.01  -0.01  -4.883179      8.241347 
1 1 1 6   7  5  f 579.074 5.5296 563.902 340.900 340.900 3465.68  90.533  3252.54  90.533  2.06   -0.71  -0.47 0.37   18.40314       11.05911 
1 1 1 6   7  6  o 131.454 1.7839 119.028 186.400 186.400 149.901  6.5859  197.387  6.5859  -6.33  -0.70  -1.80 -0.41  -18.06161      3.567828 
1 1 1 6   7  7  o 622.545 6.8925 607.052 197.600 197.600 3860.59  121.362 3908.79  121.362 -0.29  -0.09  -0.30 -0.21  -3.871277      13.78493 
1 1 1 6   7  8  o 128.934 1.8631 124.228 187.600 187.600 152.717  6.7768  180.397  6.7768  -3.98  -0.53  -2.04 -0.56  -10.73415      3.726252 
1 1 1 6   7  9  o 96.428  1.8027 71.140  126.200 126.200 95.305   4.9156  90.723   4.9156  -0.18  0.24   0.07  0.22   2.375603       3.605401 
1 1 1 6   7  10 o 263.096 2.8353 255.761 235.700 235.700 709.419  21.094  675.773  21.094  -0.55  -0.80  0.18  -0.47  6.394135       5.670571 
1 1 1 6   7  11 o 326.691 3.4636 317.940 193.800 193.800 1155.26  31.927  984.118  31.927  -3.95  -0.97  -0.55 -0.29  26.19275       6.927220 
1 1 1 6   7  12 o 74.539  2.1279 68.095  25.100  25.100  55.217   4.4861  55.933   4.4861  0.21   0.10   -2.55 -3.06  -0.4802017     4.255746 
1 1 1 6   7  13 o 397.805 4.9030 387.723 92.200  92.200  1660.03  55.121  1510.85  55.121  -0.01  0.23   0.01  0.00   18.75110       9.806098 
1 1 1 6   7  14 o 160.212 2.2644 145.512 174.200 174.200 258.617  10.261  254.894  10.261  -0.27  0.03   -0.99 0.20   1.161743       4.528717 
1 1 1 6   7  15 o 290.888 3.7711 281.945 36.800  36.800  866.335  31.021  827.726  31.021  0.89   0.66   -0.22 -0.74  6.636383       7.542144 
1 1 1 6   7  16 o 450.577 4.6023 438.917 29.500  29.500  2227.00  58.462  1848.31  58.462  3.80   2.15   -0.19 -0.32  42.02286       9.204641 
1 1 1 6   7  17 o 320.290 3.4423 312.072 6.8000  6.8000  1106.77  31.116  949.900  31.116  1.55   0.18   -0.10 -0.02  24.48865       6.884615 
1 1 1 6   7  18 o 328.814 3.1508 320.751 167.500 167.500 1073.22  29.303  1091.07  29.303  -0.65  0.14   -1.27 0.59   -2.714142      6.301607 
1 1 1 6   7  19 o 164.865 2.0168 155.701 231.600 231.600 305.482  9.3539  240.291  9.3539  -2.31  -2.90  0.14  -0.61  19.77100       4.033598 
1 1 1 6   7  20 o 282.961 2.8505 271.299 331.000 331.000 810.450  22.812  792.363  22.812  0.43   -0.24  -0.20 0.32   3.196106       5.700907 
1 1 1 6   7  21 o 81.560  2.0491 42.815  193.300 193.300 69.009   4.7247  64.141   4.7247  -0.49  -0.12  -0.30 -0.15  2.984230       4.098264 
1 1 1 6   7  22 o 63.270  2.2957 51.447  135.200 135.200 42.140   4.1043  38.036   4.1043  -0.54  0.53   -0.01 0.69   3.243443       4.591444 
1 1 1 6   7  23 o 124.236 1.9014 114.325 261.300 261.300 153.242  6.6814  155.628  6.6814  -0.02  -0.12  0.17  -0.05  -0.9603424     3.802872 
1 1 1 6   7  24 o 233.083 2.5502 227.359 327.100 327.100 519.047  16.799  569.300  16.799  2.10   -1.36  -0.31 0.69   -10.78020      5.100394 
1 1 1 6   7  25 o 85.027  2.1841 74.395  144.600 144.600 69.534   5.2496  75.261   5.2496  -0.29  0.21   -0.04 0.13   -3.367676      4.368298 
1 1 1 6   7  26 o 203.039 2.4868 197.975 271.600 271.600 432.189  14.269  393.867  14.269  0.02   -0.80  0.10  0.01   9.437225       4.973556 
1 1 1 6   7  27 o 259.484 2.7522 252.998 297.300 297.300 701.210  20.187  648.332  20.187  0.57   -1.09  0.13  0.19   10.18913       5.504319 
1 1 1 6   7  28 o 59.006  3.2625 23.322  330.400 330.400 36.557   5.4405  33.311   5.4405  0.25   -0.14  -0.11 0.18   2.749901       6.525022 
1 1 1 6   7  29 o 67.875  3.3884 55.110  58.400  58.400  53.880   6.4428  39.134   6.4428  0.21   0.34   0.01  -0.02  10.86315       6.776761 
1 1 1 6   7  30 o 162.495 2.4824 158.408 298.500 298.500 257.233  11.406  271.932  11.406  0.13   -0.24  0.03  0.04   -4.522903      4.964859 
1 1 1 6   7  31 f 68.696  3.8419 60.892  112.500 112.500 55.026   7.3972  40.327   7.3972  -0.26  0.63   0.07  0.07   10.69867       7.683872 
1 1 1 6   7  32 o 116.979 2.9288 111.263 175.900 175.900 140.738  9.6880  133.675  9.6880  -0.48  0.03   -0.42 0.06   3.018997       5.857614 
1 1 1 6   7  33 o 145.074 2.7681 139.567 206.000 206.000 211.465  11.358  210.511  11.358  -0.02  -0.01  -0.03 -0.04  0.3289642      5.536200 
1 1 1 6   7  34 o 58.941  7.4896 53.797  0.0000  0.0000  35.077   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   7  35 o 106.583 3.4966 102.132 110.500 110.500 88.099   10.308  143.459  10.308  -0.26  0.69   0.01  0.01   -25.97033      6.993301 
1 1 1 6   7  36 o 70.989  7.5294 62.120  0.0000  0.0000  51.017   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   7  37 o 171.915 3.1240 167.565 226.700 226.700 282.574  15.176  311.877  15.176  -0.27  -0.29  0.00  -0.04  -8.522385      6.247922 
1 1 1 6   7  38 o 168.834 3.3232 164.413 193.400 193.400 247.736  15.749  328.914  15.749  -3.25  -0.77  -0.37 -0.19  -24.04095      6.646318 
1 1 1 6   7  39 o 40.052  13.203 35.264  0.0000  0.0000  16.608   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   7  40 o 93.866  7.6010 90.728  0.0000  0.0000  90.246   14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   7  41 o 25.258  11.794 15.259  0.0000  0.0000  -11.6924 14.651  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   7  42 o 113.346 8.8630 110.425 0.0000  0.0000  133.723  20.092  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   7  43 o 128.880 7.7948 125.617 0.0000  0.0000  172.332  20.092  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   7  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   7  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   7  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   8  0  o 319.861 3.8881 311.583 261.800 261.800 1008.46  35.173  1039.43  35.173  -0.06  -0.40  0.18  -0.05  -4.841644      7.776188 
1 1 1 6   8  1  o 415.893 4.0662 405.413 282.300 282.300 1686.66  47.820  1776.15  47.820  0.31   -1.44  0.48  0.22   -10.75784      8.132370 
1 1 1 6   8  2  o 525.365 4.9124 512.050 252.300 252.300 2679.61  72.970  2848.60  72.970  -0.09  -0.29  0.01  -0.01  -16.08319      9.824759 
1 1 1 6   8  3  o 462.616 6.8744 450.986 52.700  52.700  2324.97  89.721  1972.87  89.721  2.10   2.76   0.13  -0.47  38.05627       13.74872 
1 1 1 6   8  4  o 229.653 2.6013 220.225 168.400 168.400 517.615  16.894  537.659  16.894  -0.75  0.15   -0.52 0.22   -4.363983      5.202508 
1 1 1 6   8  5  o 656.544 6.4100 640.339 169.700 169.700 4260.14  119.024 4379.97  119.024 -1.25  0.23   -0.95 0.36   -9.126221      12.81996 
1 1 1 6   8  6  o 154.881 1.8420 108.480 331.600 331.600 248.738  8.0654  231.271  8.0654  0.94   -0.51  -0.33 0.51   5.638855       3.684063 
1 1 1 6   8  7  o 211.986 2.3013 200.441 124.800 124.800 404.748  13.745  496.617  13.745  -3.14  4.52   0.42  1.15   -21.66866      4.602682 
1 1 1 6   8  8  o 238.868 2.6396 231.524 24.200  24.200  531.599  17.801  611.393  17.801  3.56   1.60   -0.75 -0.84  -16.70270      5.279227 
1 1 1 6   8  9  o 344.771 3.6491 335.782 3.0000  3.0000  1134.07  35.554  1246.36  35.554  3.20   0.17   -1.04 -0.11  -16.28543      7.298125 
1 1 1 6   8  10 o 963.758 10.288 939.457 11.900  11.900  9238.62  280.427 9446.17  280.427 0.67   0.14   -0.44 -0.19  -10.76794      20.57580 
1 1 1 6   8  11 o 335.819 4.1359 327.633 142.800 142.800 1199.16  39.229  1060.57  39.229  -2.90  2.21   -0.26 0.92   20.63474       8.271876 
1 1 1 6   8  12 o 474.826 6.0914 462.803 105.100 105.100 2297.05  81.799  2222.37  81.799  -0.03  0.12   0.01  0.01   7.864746       12.18270 
1 1 1 6   8  13 o 367.097 3.9793 357.720 32.500  32.500  1450.00  41.234  1251.66  41.234  2.39   1.52   -0.14 -0.29  27.01483       7.958616 
1 1 1 6   8  14 o 492.551 5.2765 481.323 33.000  33.000  2485.28  73.495  2377.28  73.495  1.62   1.05   -0.52 -1.17  10.96329       10.55293 
1 1 1 6   8  15 o 610.431 5.9587 595.072 320.700 320.700 3851.24  102.845 3624.64  102.845 1.17   -0.96  -0.07 0.32   18.56012       11.91746 
1 1 1 6   8  16 o 449.171 4.5998 436.995 45.000  45.000  2226.28  58.223  1826.11  58.223  4.71   4.72   0.00  -0.78  44.54504       9.199697 
1 1 1 6   8  17 o 247.875 2.5819 238.614 69.200  69.200  587.054  18.087  643.177  18.087  0.88   2.32   0.73  -0.65  -11.32094      5.163796 
1 1 1 6   8  18 o 96.454  1.6969 72.447  67.700  67.700  92.680   4.6292  93.444   4.6292  0.02   0.04   0.08  -0.08  -0.3958282     3.393742 
1 1 1 6   8  19 o 158.926 1.9537 150.230 211.000 211.000 256.756  8.7812  248.643  8.7812  -0.54  -0.32  -0.32 -0.61  2.552475       3.907398 
1 1 1 6   8  20 o 192.560 2.1654 186.382 79.000  79.000  357.740  11.788  384.561  11.788  0.47   2.45   1.45  -0.58  -6.964325      4.330791 
1 1 1 6   8  21 o 200.853 2.2010 195.363 273.400 273.400 400.071  12.504  407.373  12.504  0.02   -0.42  0.67  0.08   -1.817688      4.402089 
1 1 1 6   8  22 f 129.254 2.0182 122.512 241.100 241.100 184.597  7.3495  150.617  7.3495  -1.24  -2.24  0.23  -0.37  13.14445       4.036301 
1 1 1 6   8  23 o 291.911 2.9734 284.460 87.700  87.700  927.995  24.482  782.150  24.482  0.27   6.54   1.12  -0.09  24.98105       5.946795 
1 1 1 6   8  24 o 336.125 3.3188 327.474 137.300 137.300 1210.57  31.498  1057.09  31.498  -2.29  2.11   -0.03 0.34   22.83084       6.637685 
1 1 1 6   8  25 o 141.814 2.2042 134.516 263.900 263.900 189.274  8.8290  213.756  8.8290  -0.12  -1.12  0.21  -0.04  -8.631866      4.408364 
1 1 1 6   8  26 o 154.194 2.2215 150.225 106.600 106.600 240.529  9.6880  235.566  9.6880  -0.05  0.17   0.13  0.09   1.609436       4.442916 
1 1 1 6   8  27 o 265.081 2.8659 258.473 309.700 309.700 731.276  21.476  677.682  21.476  0.73   -0.88  0.04  0.21   10.10904       5.731838 
1 1 1 6   8  28 o 174.350 2.3639 170.048 305.900 305.900 320.992  11.645  288.349  11.645  0.64   -0.89  0.06  0.18   9.361389       4.727800 
1 1 1 6   8  29 o 230.141 2.7171 224.259 286.400 286.400 566.246  17.658  496.521  17.658  0.50   -1.69  0.18  0.12   15.14828       5.434204 
1 1 1 6   8  30 o 238.567 2.8164 232.566 262.500 262.500 592.256  18.994  549.066  18.994  -0.13  -0.94  0.17  -0.05  9.052048       5.632881 
1 1 1 6   8  31 o 169.396 2.6102 163.938 214.800 214.800 294.267  12.504  280.856  12.504  -0.27  -0.19  -0.04 -0.10  3.958328       5.220481 
1 1 1 6   8  32 o 79.854  3.9099 72.003  307.000 307.000 62.519   8.8290  65.668   8.8290  0.05   -0.06  0.01  0.03   -1.972214      7.819787 
1 1 1 6   8  33 o 300.714 3.4066 293.103 259.700 259.700 929.999  28.969  886.093  28.969  -0.02  -0.12  0.01  -0.00  7.300323       6.813233 
1 1 1 6   8  34 o 159.593 3.0691 155.470 242.900 242.900 242.629  13.840  268.878  13.840  -0.58  -1.14  0.28  -0.39  -8.223511      6.138174 
1 1 1 6   8  35 o 86.321  4.5362 82.969  354.800 354.800 77.265   11.072  73.113   11.072  0.10   -0.01  -0.05 0.01   2.404984       9.072397 
1 1 1 6   8  36 f 170.686 3.3940 166.407 55.800  55.800  308.011  16.369  278.470  16.369  0.52   0.76   0.09  -0.23  8.653671       6.787930 
1 1 1 6   8  37 o 106.336 4.0635 102.062 131.300 131.300 117.544  12.217  110.815  12.217  -0.05  0.06   0.00  0.02   3.164078       8.126954 
1 1 1 6   8  38 o 95.118  7.3504 92.339  0.0000  0.0000  92.203   13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   8  39 o 113.287 6.2137 110.419 0.0000  0.0000  130.382  14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   8  40 f 75.534  11.120 72.710  0.0000  0.0000  60.276   16.799  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   8  41 o 186.027 6.6573 181.315 0.0000  0.0000  353.683  24.769  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   8  42 o 113.488 8.6627 110.615 0.0000  0.0000  134.725  19.662  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   8  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   8  44 o 27.970  12.906 14.601  0.0000  0.0000  -8.7335  16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   8  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   9  0  o 375.138 3.6032 364.248 207.700 207.700 1324.01  38.179  1495.19  38.179  -5.80  -3.05  -1.25 -1.81  -22.81644      7.206498 
1 1 1 6   9  1  f 422.205 4.1764 411.845 86.200  86.200  1802.63  49.872  1766.08  49.872  0.04   0.57   0.54  -0.07  4.329254       8.352803 
1 1 1 6   9  2  o 238.344 2.4784 232.106 1.1000  1.1000  583.379  16.703  553.361  16.703  1.90   0.04   -1.79 -0.07  6.297302       4.956796 
1 1 1 6   9  3  o 236.890 2.6243 229.850 335.700 335.700 593.544  17.562  530.119  17.562  1.83   -0.83  -0.31 0.35   13.38708       5.248602 
1 1 1 6   9  4  o 445.898 4.6624 433.970 274.100 274.100 2021.40  58.796  1960.12  58.796  0.07   -1.02  0.78  0.11   6.871277       9.324724 
1 1 1 6   9  5  o 209.102 2.5342 198.651 90.200  90.200  428.037  14.985  446.841  14.985  -0.00  0.83   0.69  0.00   -4.496216      5.068393 
1 1 1 6   9  6  o 337.266 3.4004 327.787 38.800  38.800  1080.09  32.405  1197.83  32.405  2.39   1.92   -0.17 -0.76  -17.45438      6.800744 
1 1 1 6   9  7  o 102.788 1.5710 73.852  169.900 169.900 120.980  4.5338  91.392   4.5338  -4.34  0.77   -1.41 0.52   14.39317       3.141950 
1 1 1 6   9  8  o 405.512 4.4211 395.474 316.800 316.800 1545.64  50.635  1750.04  50.635  2.35   -2.20  -0.03 0.54   -25.20303      8.842273 
1 1 1 6   9  9  o 447.462 4.4334 436.610 143.200 143.200 2086.07  56.076  1924.90  56.076  -2.38  1.78   -0.26 0.87   18.00870       8.866827 
1 1 1 6   9  10 o 465.048 5.7148 453.301 110.000 110.000 2298.39  75.070  2040.35  75.070  -0.65  1.78   0.17  0.14   27.74384       11.42966 
1 1 1 6   9  11 o 191.907 2.8699 182.533 11.000  11.000  390.144  15.558  347.479  15.558  1.25   0.24   -0.27 -0.11  11.11615       5.739790 
1 1 1 6   9  12 o 105.995 2.2292 89.263  83.600  83.600  115.397  6.6814  109.431  6.6814  0.01   0.08   0.01  -0.00  2.814056       4.458404 
1 1 1 6   9  13 o 545.138 6.3934 530.758 350.200 350.200 3240.47  98.312  2734.64  98.312  6.50   -1.13  -1.04 0.37   46.39447       12.78684 
1 1 1 6   9  14 o 186.453 2.2902 161.470 9.8000  9.8000  385.802  12.026  311.781  12.026  0.18   0.03   -0.00 -0.00  19.84952       4.580368 
1 1 1 6   9  15 o 260.513 2.9158 252.043 163.500 163.500 656.492  21.476  702.355  21.476  -2.42  0.72   -1.10 0.72   -8.802399      5.831640 
1 1 1 6   9  16 o 189.385 2.3521 182.239 276.800 276.800 360.508  12.599  357.263  12.599  0.01   -0.09  0.13  0.03   0.8567810      4.704178 
1 1 1 6   9  17 o 257.055 2.6190 251.446 33.000  33.000  659.260  19.042  663.317  19.042  0.17   0.11   -0.40 -0.89  -0.7890320     5.238060 
1 1 1 6   9  18 o 137.225 1.8767 123.465 96.000  96.000  169.134  7.2541  208.697  7.2541  -0.38  3.66   0.70  0.15   -14.41547      3.753453 
1 1 1 6   9  19 o 227.201 2.4595 223.145 3.3000  3.3000  497.380  15.797  536.323  15.797  3.78   0.22   -2.63 -0.31  -8.570160      4.918957 
1 1 1 6   9  20 o 150.953 2.2830 144.339 94.000  94.000  241.197  9.7357  215.283  9.7357  -0.01  0.20   0.01  0.00   8.583511       4.566006 
1 1 1 6   9  21 o 210.236 2.3777 205.864 121.500 121.500 464.021  14.126  421.356  14.126  -1.89  3.09   0.76  1.49   10.14702       4.755405 
1 1 1 6   9  22 o 201.910 2.4119 196.151 99.800  99.800  474.139  13.649  347.145  13.649  -1.64  9.49   1.18  0.42   31.44812       4.823761 
1 1 1 6   9  23 o 219.179 2.8484 213.580 65.800  65.800  482.681  17.658  479.818  17.658  0.07   0.15   0.62  -0.69  0.6532135      5.696754 
1 1 1 6   9  24 o 223.423 2.5847 217.716 103.200 103.200 550.402  16.274  451.899  16.274  -0.45  1.94   0.11  0.05   22.04399       5.169351 
1 1 1 6   9  25 o 270.563 2.7856 263.581 307.800 307.800 781.052  21.285  687.418  21.285  2.26   -2.92  0.18  0.71   17.30365       5.571283 
1 1 1 6   9  26 o 520.376 5.2755 507.178 290.400 290.400 2729.48  77.647  2727.10  77.647  0.01   -0.02  0.28  0.24   0.2292480      10.55098 
1 1 1 6   9  27 f 97.650  2.3504 87.915  278.700 278.700 97.596   6.4905  93.444   6.4905  0.12   -0.76  1.75  0.55   2.125961       4.700735 
1 1 1 6   9  28 f 60.208  3.5207 42.966  127.300 127.300 26.964   5.8223  47.199   5.8223  -1.35  1.77   0.10  0.35   -16.80411      7.041314 
1 1 1 6   9  29 f 103.937 2.4261 96.153  277.500 277.500 118.069  7.1109  98.789   7.1109  0.04   -0.27  0.01  0.00   9.275124       4.852176 
1 1 1 6   9  30 o 100.305 2.9947 92.162  97.800  97.800  102.845  8.4949  98.932   8.4949  -0.03  0.24   0.25  0.07   1.950729       5.989357 
1 1 1 6   9  31 o 296.774 3.3235 289.249 267.800 267.800 839.801  27.871  929.045  27.871  -0.10  -2.45  0.51  -0.04  -15.03568      6.647023 
1 1 1 6   9  32 f 91.598  3.4279 87.195  309.200 309.200 81.274   8.8767  87.287   8.8767  0.31   -0.38  0.10  0.47   -3.282410      6.855829 
1 1 1 6   9  33 o 44.141  9.9659 31.542  0.0000  0.0000  20.617   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   9  34 o 108.554 3.3434 104.343 5.4000  5.4000  114.347  10.261  122.555  10.261  0.23   0.02   -0.08 -0.01  -3.780861      6.686740 
1 1 1 6   9  35 o 181.545 2.9278 176.918 203.600 203.600 334.832  15.033  327.292  15.033  -0.10  -0.05  -0.04 -0.04  2.076721       5.855572 
1 1 1 6   9  36 o 167.639 3.0200 163.384 112.800 112.800 276.943  14.317  288.158  14.317  -0.12  0.29   0.12  0.12   -3.345047      6.039968 
1 1 1 6   9  37 o 59.296  8.8131 55.643  0.0000  0.0000  36.127   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   9  38 o 81.537  7.4626 78.463  0.0000  0.0000  68.007   12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   9  39 o 40.790  14.173 36.359  0.0000  0.0000  17.085   14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   9  40 o 60.383  12.979 56.757  0.0000  0.0000  40.756   15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   9  41 o 137.318 7.1942 133.840 0.0000  0.0000  194.523  19.758  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   9  42 o 112.980 9.5465 110.119 0.0000  0.0000  135.584  21.571  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   9  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   9  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   9  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   10 0  o 683.427 6.8366 666.462 4.4000  4.4000  4735.14  132.148 4633.72  132.148 0.67   0.05   -0.49 -0.08  7.419556       13.67327 
1 1 1 6   10 1  o 226.214 2.3868 210.524 269.800 269.800 510.982  15.272  512.843  15.272  -0.00  -0.04  0.20  -0.00  -0.4114075     4.773675 
1 1 1 6   10 2  o 122.388 1.6460 107.923 64.800  64.800  136.157  5.6792  164.123  5.6792  1.04   2.21   0.47  -0.57  -11.42527      3.291932 
1 1 1 6   10 3  o 680.904 10.462 663.666 176.200 176.200 4672.67  201.491 4665.94  201.491 -0.01  0.00   -0.07 0.01   0.4941406      20.92448 
1 1 1 6   10 4  o 284.483 3.2220 277.923 18.500  18.500  782.961  25.914  837.224  25.914  1.77   0.59   -0.74 -0.55  -9.537018      6.443914 
1 1 1 6   10 5  o 405.841 4.1910 395.559 62.500  62.500  1629.35  48.106  1668.91  48.106  0.15   0.29   0.08  -0.12  -4.874237      8.382062 
1 1 1 6   10 6  o 375.909 4.3929 365.866 314.800 314.800 1355.03  46.674  1476.34  46.674  1.46   -1.47  0.00  0.54   -16.13620      8.785757 
1 1 1 6   10 7  o 511.564 5.7604 498.575 124.400 124.400 2553.86  83.326  2694.22  83.326  -0.18  0.27   0.01  0.02   -13.71838      11.52083 
1 1 1 6   10 8  f 187.271 2.3711 178.400 120.500 120.500 365.423  12.551  336.598  12.551  -0.80  1.36   0.39  0.71   7.696182       4.742239 
1 1 1 6   10 9  o 398.105 4.6933 387.980 73.100  73.100  1633.69  52.831  1542.68  52.831  0.15   0.48   0.06  -0.04  11.43039       9.386562 
1 1 1 6   10 10 o 408.155 4.8713 397.843 305.400 305.400 1793.19  56.124  1549.94  56.124  0.45   -0.63  0.01  0.02   29.79871       9.742565 
1 1 1 6   10 11 o 164.988 2.6291 154.431 212.600 212.600 264.678  12.265  280.188  12.265  -0.57  -0.37  -0.18 -0.39  -4.700455      5.258187 
1 1 1 6   10 12 f 422.733 5.1146 412.413 325.400 325.400 1844.30  61.135  1739.69  61.135  1.82   -1.26  -0.38 1.01   12.37320       10.22927 
1 1 1 6   10 13 o 82.812  2.1445 69.771  159.000 159.000 63.234   5.0110  74.211   5.0110  -1.70  0.65   -0.68 0.61   -6.627350      4.289037 
1 1 1 6   10 14 o 331.699 4.1595 323.748 341.100 341.100 1155.21  38.991  1050.74  38.991  2.55   -0.87  -0.57 0.44   15.74741       8.318920 
1 1 1 6   10 15 o 72.535  2.6351 64.819  230.800 230.800 70.823   5.2019  37.177   5.2019  -3.93  -4.82  0.21  -1.02  23.19263       5.270206 
1 1 1 6   10 16 o 364.387 3.4826 355.328 138.400 138.400 1413.83  35.841  1248.94  35.841  -2.49  2.22   -0.05 0.42   22.62521       6.965109 
1 1 1 6   10 17 f 318.334 3.6994 309.085 184.800 184.800 1174.11  33.025  868.292  33.025  -15.51 -1.31  -2.20 -0.37  48.03384       7.398736 
1 1 1 6   10 18 o 222.770 2.3198 216.302 328.600 328.600 472.373  14.604  521.624  14.604  3.42   -2.09  -0.77 1.51   -11.05429      4.639681 
1 1 1 6   10 19 o 107.365 1.7534 100.366 126.000 126.000 129.237  5.2974  102.225  5.2974  -3.06  4.21   0.56  1.72   12.57944       3.506875 
1 1 1 6   10 20 o 108.684 1.8894 98.091  97.000  97.000  133.341  5.7746  103.991  5.7746  -0.03  0.25   0.00  0.00   13.50261       3.778839 
1 1 1 6   10 21 o 277.458 2.7950 270.648 40.800  40.800  817.323  21.905  726.313  21.905  4.32   3.72   -0.27 -1.83  16.40070       5.589948 
1 1 1 6   10 22 o 60.962  2.7300 52.063  310.200 310.200 47.867   4.5815  27.919   4.5815  1.94   -2.30  0.09  0.53   16.36143       5.460075 
1 1 1 6   10 23 o 165.999 2.2312 161.418 344.600 344.600 314.502  10.404  239.814  10.404  8.14   -2.24  -1.61 0.96   22.49658       4.462385 
1 1 1 6   10 24 o 60.601  3.4249 53.055  95.200  95.200  36.366   5.8701  37.320   5.8701  -0.01  0.10   0.32  0.06   -0.7875061     6.849715 
1 1 1 6   10 25 o 328.054 3.2465 319.330 296.300 296.300 1157.55  30.066  1003.88  30.066  2.61   -5.27  0.72  0.95   23.42169       6.493045 
1 1 1 6   10 26 o 160.465 2.2924 156.415 215.300 215.300 260.717  10.404  255.085  10.404  -0.05  -0.04  -0.01 -0.02  1.754715       4.584782 
1 1 1 6   10 27 o 197.595 2.4937 192.569 268.700 268.700 397.351  13.935  384.990  13.935  -0.01  -0.24  0.08  -0.00  3.127747       4.987355 
1 1 1 6   10 28 o 88.760  2.6809 81.397  99.400  99.400  80.749   6.7291  77.170   6.7291  -0.05  0.28   0.30  0.10   2.016289       5.361787 
1 1 1 6   10 29 o 73.390  3.6550 69.362  304.400 304.400 31.546   6.9677  82.610   6.9677  3.53   -5.15  0.25  0.65   -34.79012      7.310038 
1 1 1 6   10 30 o 365.764 3.7928 356.525 123.700 123.700 1376.74  39.229  1311.46  39.229  -0.52  0.78   0.10  0.25   8.924683       7.585611 
1 1 1 6   10 31 o 388.000 3.8921 378.287 324.000 324.000 1511.66  42.713  1515.81  42.713  0.07   -0.05  -0.21 0.63   -0.5350647     7.784200 
1 1 1 6   10 32 o 102.579 3.1337 96.640  179.100 179.100 121.506  9.0199  90.867   9.0199  -0.61  0.01   -0.03 0.00   14.93433       6.267331 
1 1 1 6   10 33 o 52.589  8.4851 44.456  0.0000  0.0000  28.109   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   10 34 o 73.024  6.2413 67.947  0.0000  0.0000  53.880   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   10 35 o 35.562  11.647 19.778  0.0000  0.0000  12.790   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   10 36 o 136.236 3.3763 132.942 164.200 164.200 145.988  12.742  233.275  12.742  -4.32  1.22   -0.36 0.22   -32.03539      6.752569 
1 1 1 6   10 37 o 121.302 5.9605 118.233 0.0000  0.0000  149.329  14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   10 38 o 108.253 6.3263 104.395 0.0000  0.0000  119.358  13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   10 39 f 61.083  12.541 56.525  0.0000  0.0000  41.424   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   10 40 o 45.985  15.007 41.298  0.0000  0.0000  24.148   15.844  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   10 41 o 32.095  14.035 15.835  0.0000  0.0000  0.9545   17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   10 42 o 42.676  15.940 35.106  0.0000  0.0000  19.471   18.278  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   10 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   10 44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   11 0  o 293.354 3.0604 275.195 219.500 219.500 844.096  25.389  878.600  25.389  -0.46  -0.38  -0.04 -0.23  -5.881073      6.120798 
1 1 1 6   11 1  o 63.959  1.3034 32.343  313.900 313.900 35.077   2.3385  47.199   2.3385  2.26   -2.35  0.07  1.77   -9.476292      2.606720 
1 1 1 6   11 2  o 255.949 2.6703 247.973 52.100  52.100  643.177  19.328  667.946  19.328  0.47   0.61   0.13  -0.51  -4.838638      5.340513 
1 1 1 6   11 3  o 210.786 2.3534 195.787 241.800 241.800 446.554  14.031  442.498  14.031  -0.01  -0.03  0.01  -0.01  0.9622345      4.706855 
1 1 1 6   11 4  o 219.662 3.2285 214.423 55.700  55.700  462.112  20.044  504.253  20.044  1.40   2.05   0.59  -1.49  -9.592102      6.456961 
1 1 1 6   11 5  o 242.380 2.8221 230.297 326.000 326.000 618.122  19.328  558.419  19.328  1.02   -0.69  -0.08 0.20   12.31596       5.644196 
1 1 1 6   11 6  o 120.481 1.7646 85.849  38.400  38.400  144.270  6.0132  146.131  6.0132  0.04   0.03   -0.01 -0.06  -0.7724152     3.529226 
1 1 1 6   11 7  o 242.126 2.7039 231.213 70.300  70.300  591.540  18.517  581.804  18.517  0.10   0.27   0.23  -0.19  2.010468       5.407846 
1 1 1 6   11 8  o 89.943  3.0049 85.686  45.900  45.900  125.896  6.9677  45.911   6.9677  9.20   9.50   0.05  -1.46  44.46451       6.009871 
1 1 1 6   11 9  o 500.562 7.1483 487.881 48.200  48.200  2692.11  101.032 2352.65  101.032 0.34   0.38   0.00  -0.01  33.90799       14.29661 
1 1 1 6   11 10 o 133.095 2.2843 125.045 196.000 196.000 168.084  8.5903  186.649  8.5903  -2.34  -0.67  -1.32 -0.82  -6.974197      4.568571 
1 1 1 6   11 11 f 227.640 3.0037 221.603 299.000 299.000 539.568  19.328  498.335  19.328  1.16   -2.09  0.61  0.98   9.056732       6.007399 
1 1 1 6   11 12 o 212.201 2.9739 206.861 251.300 251.300 453.188  17.849  448.463  17.849  -0.02  -0.06  0.04  -0.03  1.113251       5.947733 
1 1 1 6   11 13 o 303.099 4.1477 295.007 107.700 107.700 905.612  35.554  936.537  35.554  -0.20  0.62   0.33  0.23   -5.101501      8.295460 
1 1 1 6   11 14 o 94.469  2.1793 91.523  160.500 160.500 90.867   5.8223  87.765   5.8223  -0.70  0.25   -1.97 1.59   1.641838       4.358535 
1 1 1 6   11 15 o 316.213 3.4900 308.523 333.600 333.600 986.409  31.212  1017.38  31.212  0.71   -0.35  -0.31 0.41   -4.897522      6.980069 
1 1 1 6   11 16 o 135.745 2.0361 128.398 146.400 146.400 206.120  7.7790  163.885  7.7790  -5.20  3.46   -0.73 1.73   15.55704       4.072175 
1 1 1 6   11 17 o 154.627 1.9901 149.740 330.200 330.200 196.671  8.5903  286.058  8.5903  8.70   -4.97  -0.70 1.19   -28.90421      3.980245 
1 1 1 6   11 18 o 144.877 1.8635 139.000 151.800 151.800 208.125  7.6359  211.990  7.6359  -0.30  0.16   -0.38 0.58   -1.334122      3.726983 
1 1 1 6   11 19 f 128.432 1.8152 114.091 6.8000  6.8000  174.479  6.5859  155.915  6.5859  0.49   0.06   -0.05 -0.01  7.227432       3.630321 
1 1 1 6   11 20 o 311.534 3.1167 304.010 328.500 328.500 1017.91  27.441  928.520  27.441  4.36   -2.67  -1.04 2.04   14.34631       6.233483 
1 1 1 6   11 21 o 174.055 2.1623 170.314 3.3000  3.3000  311.113  10.642  295.603  10.642  1.42   0.08   -1.31 -0.15  4.455566       4.324606 
1 1 1 6   11 22 o 172.433 2.1042 168.279 146.700 146.700 290.878  10.261  304.575  10.261  -0.66  0.43   -0.20 0.46   -3.971619      4.208491 
1 1 1 6   11 23 o 170.723 2.2115 166.279 12.900  12.900  320.419  10.642  264.630  10.642  3.07   0.71   -0.44 -0.22  16.33914       4.423098 
1 1 1 6   11 24 o 42.908  3.7375 31.945  171.300 171.300 19.137   4.5338  17.849   4.5338  -0.15  0.02   -0.22 0.07   1.501534       7.474968 
1 1 1 6   11 25 o 81.728  4.6423 76.529  0.0000  0.0000  67.005   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   11 26 o 52.537  3.8870 11.761  161.000 161.000 28.396   5.7746  27.060   5.7746  -0.16  0.05   -0.31 0.24   1.271755       7.773933 
1 1 1 6   11 27 o 253.693 2.8858 246.901 184.700 184.700 693.669  20.665  598.508  20.665  -4.59  -0.38  -0.99 -0.17  18.75528       5.771536 
1 1 1 6   11 28 o 184.826 2.8777 180.105 298.500 298.500 288.301  14.890  401.359  14.890  1.92   -3.54  0.16  0.24   -30.58508      5.755446 
1 1 1 6   11 29 o 100.254 2.7284 96.133  158.300 158.300 105.088  7.7313  96.546   7.7313  -0.45  0.18   -0.17 0.16   4.260498       5.456719 
1 1 1 6   11 30 o 223.036 2.7468 217.386 241.900 241.900 486.833  17.324  510.982  17.324  -0.19  -0.36  0.06  -0.09  -5.413559      5.493505 
1 1 1 6   11 31 o 54.444  7.2317 48.760  0.0000  0.0000  29.971   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   11 32 o 53.527  7.6677 48.298  0.0000  0.0000  29.064   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   11 33 o 114.365 3.2633 111.418 335.000 335.000 147.706  10.499  116.351  10.499  2.55   -1.19  -0.57 0.68   13.70815       6.526676 
1 1 1 6   11 34 o 174.516 3.1757 170.138 124.800 124.800 251.172  15.463  367.380  15.463  -2.16  3.10   0.09  0.25   -33.29431      6.351378 
1 1 1 6   11 35 o 67.046  7.1537 63.265  0.0000  0.0000  45.815   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   11 36 o 92.079  6.3232 89.170  0.0000  0.0000  86.237   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   11 37 o 48.017  9.9283 32.754  0.0000  0.0000  24.960   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   11 38 o 29.058  12.603 20.059  0.0000  0.0000  0.1432   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   11 39 o 41.386  13.608 35.255  0.0000  0.0000  18.946   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   11 40 o 36.226  14.119 28.242  0.0000  0.0000  11.597   14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   11 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   11 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   11 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   12 0  o 357.128 3.6338 347.413 126.500 126.500 1252.33  36.700  1302.44  36.700  -0.81  1.10   0.23  0.75   -7.015747      7.267551 
1 1 1 6   12 1  o 272.523 2.8854 265.676 32.400  32.400  734.044  22.239  752.752  22.239  0.24   0.15   -0.04 -0.09  -3.432343      5.770743 
1 1 1 6   12 2  f 84.470  1.3385 80.955  79.700  79.700  70.107   3.1975  72.636   3.1975  0.19   1.04   4.33  -1.62  -1.497208      2.676990 
1 1 1 6   12 3  o 169.846 1.9773 156.553 48.300  48.300  282.479  9.4971  294.792  9.4971  0.38   0.43   0.03  -0.29  -3.624695      3.954529 
1 1 1 6   12 4  f 89.382  1.6183 79.400  227.000 227.000 92.394   4.0565  68.341   4.0565  -1.03  -1.10  0.01  -0.13  13.45515       3.236577 
1 1 1 6   12 5  o 171.424 2.3575 160.691 346.100 346.100 333.448  11.358  257.137  11.358  4.16   -1.03  -0.43 0.23   22.25790       4.714931 
1 1 1 6   12 6  o 147.732 3.5896 141.847 73.500  73.500  267.446  14.747  174.670  14.747  2.63   8.89   1.49  -0.97  31.39996       7.179230 
1 1 1 6   12 7  o 218.134 4.0847 212.605 176.800 176.800 467.935  25.198  485.974  25.198  -0.57  0.03   -0.47 0.05   -4.135010      8.169439 
1 1 1 6   12 8  o 156.292 4.5955 142.645 84.200  84.200  261.194  20.283  229.362  20.283  0.14   1.43   0.56  -0.11  10.18352       9.191085 
1 1 1 6   12 9  o 340.465 7.0598 331.842 240.700 240.700 1230.66  67.911  1106.58  67.911  -0.03  -0.05  0.00  -0.00  18.22250       14.11956 
1 1 1 6   12 10 o 185.826 5.4558 181.091 226.400 226.400 409.854  28.348  289.112  28.348  -1.73  -1.81  0.01  -0.22  32.48790       10.91156 
1 1 1 6   12 11 o 209.270 8.3865 203.550 156.800 156.800 451.231  49.633  434.432  49.633  -0.11  0.05   -0.04 0.05   4.013687       16.77292 
1 1 1 6   12 12 o 103.476 3.0849 94.015  250.300 250.300 121.553  8.9721  93.826   8.9721  -0.97  -2.70  0.60  -0.49  13.39811       6.169820 
1 1 1 6   12 13 o 174.956 2.4325 169.154 138.700 138.700 321.422  12.026  291.785  12.026  -0.98  0.86   -0.04 0.32   8.469742       4.864926 
1 1 1 6   12 14 o 377.293 4.0117 367.745 125.600 125.600 1411.25  42.808  1445.23  42.808  -0.05  0.07   0.00  0.01   -4.503082      8.023417 
1 1 1 6   12 15 o 157.071 2.0710 152.096 11.600  11.600  221.869  9.1630  273.363  9.1630  2.03   0.42   -0.17 -0.07  -16.39201      4.141921 
1 1 1 6   12 16 o 292.923 3.2321 285.565 227.800 227.800 841.280  26.773  878.934  26.773  -0.33  -0.37  0.01  -0.11  -6.427307      6.464140 
1 1 1 6   12 17 o 44.762  2.8944 32.649  84.800  84.800  16.894   3.6270  23.528   3.6270  0.05   0.57   0.10  -0.02  -7.409859      5.788845 
1 1 1 6   12 18 o 154.308 2.1337 150.588 356.100 356.100 248.452  9.3062  228.503  9.3062  1.26   -0.09  -0.49 0.07   6.463898       4.267309 
1 1 1 6   12 19 o 225.990 2.4225 219.834 11.300  11.300  543.386  15.463  480.582  15.463  2.91   0.58   -0.60 -0.25  13.89552       4.845008 
1 1 1 6   12 20 o 167.173 2.0515 162.511 161.900 161.900 263.819  9.6880  296.223  9.6880  -1.88  0.61   -0.42 0.31   -9.691956      4.102980 
1 1 1 6   12 21 o 117.091 2.0102 111.764 214.900 214.900 124.178  6.6336  150.999  6.6336  -2.34  -1.64  -0.27 -0.72  -11.45300      4.020424 
1 1 1 6   12 22 o 106.514 2.3765 101.398 0.3000  0.3000  111.340  7.1586  115.969  7.1586  0.34   0.00   -0.33 -0.00  -2.173065      4.753080 
1 1 1 6   12 23 o 114.308 2.2174 109.396 195.100 195.100 139.163  7.1586  122.794  7.1586  -1.05  -0.28  -0.26 -0.15  7.160194       4.434817 
1 1 1 6   12 24 o 161.432 2.2965 155.585 169.100 169.100 300.041  10.404  224.685  10.404  -9.55  1.83   -2.19 0.87   23.33995       4.593002 
1 1 1 6   12 25 o 160.614 2.3761 157.058 218.300 218.300 270.548  10.786  246.543  10.786  -1.70  -1.35  -0.27 -1.15  7.472931       4.752249 
1 1 1 6   12 26 o 135.924 3.3052 132.688 321.800 321.800 165.221  12.647  206.741  12.647  1.60   -1.26  -0.08 0.33   -15.27321      6.610421 
1 1 1 6   12 27 o 86.972  2.8204 81.012  305.800 305.800 82.276   6.9200  69.677   6.9200  0.24   -0.33  0.02  0.06   7.243217       5.640798 
1 1 1 6   12 28 o 182.456 2.6705 177.619 10.800  10.800  362.512  13.745  306.198  13.745  3.04   0.58   -0.65 -0.26  15.43228       5.340981 
1 1 1 6   12 29 o 81.730  3.5787 75.870  27.900  27.900  80.463   8.1608  55.026   8.1608  1.90   1.01   -0.25 -0.37  15.56163       7.157349 
1 1 1 6   12 30 o 118.034 2.7200 114.714 160.100 160.100 107.618  8.8767  176.150  8.8767  -5.96  2.16   -0.65 0.54   -29.03053      5.440086 
1 1 1 6   12 31 o 141.401 2.6611 137.790 238.900 238.900 199.009  10.642  202.398  10.642  -0.04  -0.07  0.04  -0.08  -1.198135      5.322150 
1 1 1 6   12 32 o 48.930  7.9004 32.317  0.0000  0.0000  24.387   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   12 33 o 69.903  6.0079 64.811  0.0000  0.0000  49.490   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   12 34 o 114.128 2.9727 111.188 2.2000  2.2000  127.137  9.5925  135.298  9.5925  0.27   0.01   -0.11 -0.01  -3.575302      5.945498 
1 1 1 6   12 35 o 112.224 4.9968 109.242 0.0000  0.0000  127.328  11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   12 36 o 82.307  6.4651 78.801  0.0000  0.0000  69.152   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   12 37 o 75.004  9.0671 72.091  0.0000  0.0000  58.939   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   12 38 o 43.227  13.500 39.108  0.0000  0.0000  21.142   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   12 39 o 81.054  8.5080 76.987  0.0000  0.0000  68.914   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   12 40 o 56.786  13.570 52.427  0.0000  0.0000  38.036   15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   12 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   13 0  o 125.291 1.6211 118.887 117.100 117.100 143.029  5.7269  171.711  5.7269  -1.67  3.26   0.61  0.84   -11.44616      3.242216 
1 1 1 6   13 1  o 467.489 4.7754 455.676 339.600 339.600 2164.91  63.139  2221.56  63.139  0.28   -0.11  -0.06 0.05   -6.058807      9.550768 
1 1 1 6   13 2  o 170.783 1.8772 164.911 203.000 203.000 293.885  9.0676  289.781  9.0676  -0.34  -0.15  -0.73 -0.76  1.201599       3.754382 
1 1 1 6   13 3  o 65.964  1.4627 14.819  218.500 218.500 39.611   2.7203  47.629   2.7203  -1.23  -0.97  -0.14 -0.62  -6.077259      2.925302 
1 1 1 6   13 4  o 90.333  1.5164 85.695  357.200 357.200 75.452   3.8657  88.051   3.8657  2.60   -0.13  -1.35 0.13   -6.973747      3.032725 
1 1 1 6   13 5  o 273.893 4.8921 267.090 214.400 214.400 737.910  37.893  768.405  37.893  -0.57  -0.39  -0.18 -0.46  -5.567108      9.784291 
1 1 1 6   13 6  o 262.538 5.9093 255.844 114.700 114.700 718.677  43.858  668.328  43.858  -0.26  0.57   0.12  0.14   9.588898       11.81854 
1 1 1 6   13 7  o 242.131 5.5274 236.062 106.800 106.800 604.425  37.845  574.550  37.845  -0.11  0.37   0.13  0.08   6.169220       11.05482 
1 1 1 6   13 8  o 195.127 5.2380 190.022 54.000  54.000  404.843  28.873  361.128  28.873  0.50   0.69   0.06  -0.19  11.20177       10.47606 
1 1 1 6   13 9  o 140.417 4.5914 134.227 197.500 197.500 203.066  18.231  192.996  18.231  -0.44  -0.14  -0.39 -0.27  3.585678       9.182767 
1 1 1 6   13 10 o 245.820 5.3963 239.445 148.500 148.500 570.494  37.463  646.805  37.463  -1.06  0.65   -0.11 0.21   -15.52170      10.79256 
1 1 1 6   13 11 f 176.112 5.0321 170.630 250.400 250.400 322.376  25.055  301.569  25.055  -0.28  -0.80  0.52  -0.42  5.907501       10.06413 
1 1 1 6   13 12 o 46.022  3.7803 35.908  106.100 106.100 20.140   4.9156  22.383   4.9156  -0.07  0.24   0.20  0.13   -2.436928      7.560562 
1 1 1 6   13 13 o 83.731  2.5841 75.319  289.400 289.400 75.165   6.1087  65.430   6.1087  0.32   -0.91  0.31  0.25   5.813683       5.168106 
1 1 1 6   13 14 o 403.659 4.7694 393.482 133.500 133.500 1645.24  54.453  1630.92  54.453  -0.08  0.08   0.01  0.13   1.773438       9.538861 
1 1 1 6   13 15 o 127.235 2.0425 119.864 248.400 248.400 158.874  7.3495  165.268  7.3495  -0.15  -0.39  0.25  -0.23  -2.513077      4.085083 
1 1 1 6   13 16 o 209.538 2.6214 204.036 268.300 268.300 411.047  15.510  469.653  15.510  -0.07  -2.29  0.41  -0.02  -13.98439      5.242866 
1 1 1 6   13 17 o 134.055 2.0831 129.445 81.900  81.900  196.385  7.8745  164.171  7.8745  0.28   1.96   0.33  -0.10  12.01512       4.166128 
1 1 1 6   13 18 o 208.653 2.4988 203.158 341.200 341.200 437.200  14.747  435.053  14.747  0.08   -0.03  -0.28 0.21   0.5146332      4.997558 
1 1 1 6   13 19 o 87.708  1.9819 80.859  77.600  77.600  78.745   4.9156  75.309   4.9156  0.01   0.04   0.01  -0.00  1.958847       3.963708 
1 1 1 6   13 20 o 73.497  2.9959 66.746  84.000  84.000  45.099   6.1564  64.046   6.1564  0.19   1.78   0.33  -0.07  -12.88931      5.991820 
1 1 1 6   13 21 f 93.461  2.1847 87.797  337.900 337.900 85.999   5.7746  88.958   5.7746  0.08   -0.03  -0.03 0.03   -1.582954      4.369411 
1 1 1 6   13 22 o 50.651  2.8329 29.826  11.700  11.700  24.817   4.0565  26.630   4.0565  0.44   0.09   -0.94 -0.41  -1.790218      5.665781 
1 1 1 6   13 23 o 111.076 2.1450 106.562 319.700 319.700 115.922  6.7291  131.432  6.7291  0.25   -0.21  -0.00 0.03   -6.981857      4.290077 
1 1 1 6   13 24 o 75.017  2.6771 69.495  350.600 350.600 55.169   5.6792  57.651   5.6792  0.25   -0.04  -0.33 0.11   -1.654060      5.354142 
1 1 1 6   13 25 o 124.464 2.4278 118.120 150.000 150.000 123.701  8.3994  190.324  8.3994  -1.75  1.01   -0.05 0.08   -26.76393      4.855541 
1 1 1 6   13 26 o 93.506  2.5994 88.966  11.300  11.300  90.437   6.8723  84.901   6.8723  0.51   0.10   -0.48 -0.20  2.960251       5.198895 
1 1 1 6   13 27 o 199.033 2.7426 194.031 154.800 154.800 354.256  15.367  442.927  15.367  -1.45  0.68   -0.06 0.07   -22.27551      5.485223 
1 1 1 6   13 28 o 86.139  2.9220 81.513  14.600  14.600  78.649   7.1109  70.441   7.1109  0.97   0.25   -0.73 -0.41  4.764732       5.843994 
1 1 1 6   13 29 o 30.567  8.6604 11.924  0.0000  0.0000  9.7834   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   13 30 o 105.901 3.3697 103.048 286.600 286.600 104.229  10.070  121.887  10.070  0.05   -0.18  0.01  0.01   -8.337006      6.739307 
1 1 1 6   13 31 o 41.123  8.5260 35.398  0.0000  0.0000  17.944   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   13 32 o 115.852 2.9718 111.633 199.500 199.500 138.400  9.7357  131.909  9.7357  -0.39  -0.14  -0.33 -0.27  2.801193       5.943526 
1 1 1 6   13 33 o 77.066  5.2018 74.359  0.0000  0.0000  60.085   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   13 34 o 51.830  7.8727 43.691  0.0000  0.0000  27.680   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   13 35 o 70.246  5.9786 66.876  0.0000  0.0000  50.253   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   13 36 o 81.044  6.7720 78.386  0.0000  0.0000  67.530   10.977  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   13 37 o 35.772  12.781 31.234  0.0000  0.0000  13.076   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   13 38 o 59.216  11.617 51.328  0.0000  0.0000  39.325   13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   13 39 o 89.703  9.0976 86.527  0.0000  0.0000  85.760   16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   13 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   14 0  o 132.115 1.8552 127.603 224.100 224.100 186.935  6.9200  162.835  6.9200  -1.65  -1.60  -0.02 -0.70  9.121048       3.710335 
1 1 1 6   14 1  o 193.245 2.1602 188.933 137.800 137.800 398.973  11.788  349.483  11.788  -3.73  3.39   -0.18 1.88   12.80496       4.320428 
1 1 1 6   14 2  o 143.228 1.6842 136.814 23.300  23.300  178.679  6.7768  233.705  6.7768  6.99   3.02   -1.11 -1.18  -19.20918      3.368328 
1 1 1 6   14 3  o 86.705  4.4758 78.993  302.000 302.000 56.887   10.690  96.737   10.690  1.67   -2.68  0.23  0.47   -22.98013      8.951664 
1 1 1 6   14 4  o 307.728 5.3031 299.931 95.400  95.400  1043.58  46.006  866.144  46.006  -0.21  2.19   0.20  0.04   28.83035       10.60627 
1 1 1 6   14 5  o 56.231  7.3305 47.081  193.800 193.800 23.528   11.215  42.904   11.215  -0.69  -0.17  -0.08 -0.04  -18.01278      14.66092 
1 1 1 6   14 6  o 230.663 5.5764 224.396 237.800 237.800 500.148  36.318  572.450  36.318  -1.23  -1.95  0.36  -0.76  -15.67264      11.15272 
1 1 1 6   14 7  o 155.870 5.2577 151.990 306.800 306.800 259.762  23.146  229.601  23.146  0.71   -0.96  0.15  0.51   9.675247       10.51548 
1 1 1 6   14 8  o 145.563 5.4243 139.326 357.900 357.900 229.219  22.287  197.960  22.287  0.30   -0.01  -0.03 0.00   10.73738       10.84863 
1 1 1 6   14 9  o 106.537 5.8463 101.697 260.100 260.100 118.022  17.610  110.863  17.610  -0.06  -0.36  0.49  -0.17  3.359680       11.69258 
1 1 1 6   14 10 o 45.679  7.2090 21.704  0.0000  0.0000  20.999   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   14 11 o 107.724 2.6859 100.728 186.100 186.100 140.213  8.0654  94.541   8.0654  -2.12  -0.23  -0.15 -0.03  21.19862       5.371736 
1 1 1 6   14 12 o 138.100 3.0103 134.755 62.000  62.000  179.156  11.740  203.591  11.740  0.53   0.99   0.16  -0.23  -8.846756      6.020505 
1 1 1 6   14 13 o 154.809 3.2930 150.226 85.200  85.200  313.643  13.983  176.770  13.983  0.83   9.80   0.94  -0.16  44.20682       6.585969 
1 1 1 6   14 14 o 86.264  3.1721 80.295  258.100 258.100 61.182   7.6359  89.387   7.6359  -0.49  -2.32  0.35  -0.16  -16.34802      6.344110 
1 1 1 6   14 15 o 255.889 4.0791 249.298 259.500 259.500 624.661  29.493  692.190  29.493  -0.26  -1.38  0.27  -0.10  -13.19507      8.158149 
1 1 1 6   14 16 o 57.462  4.2092 18.489  80.300  80.300  40.470   6.7291  26.630   6.7291  0.15   0.85   0.13  -0.04  12.04271       8.418344 
1 1 1 6   14 17 o 115.291 2.1251 109.584 66.600  66.600  125.037  6.9200  141.406  6.9200  0.29   0.68   0.10  -0.10  -7.099136      4.250227 
1 1 1 6   14 18 o 38.813  2.9342 29.294  94.600  94.600  9.9743   3.0543  21.285   3.0543  -0.10  1.29   0.13  0.02   -14.57051      5.868361 
1 1 1 6   14 19 o 98.650  2.1412 92.571  88.300  88.300  91.344   5.9655  103.752  5.9655  0.02   0.57   0.10  -0.01  -6.289017      4.282495 
1 1 1 6   14 20 o 47.621  3.2185 40.166  280.100 280.100 34.218   4.0088  13.601   4.0088  0.39   -2.17  0.18  0.07   21.64694       6.436943 
1 1 1 6   14 21 o 65.422  2.6314 58.013  226.000 226.000 41.759   4.8679  44.049   4.8679  -0.06  -0.06  0.00  -0.04  -1.750755      5.262779 
1 1 1 6   14 22 o 147.744 2.1928 143.053 329.300 329.300 217.383  9.1630  219.865  9.1630  0.02   -0.01  -0.01 0.01   -0.8398438     4.385509 
1 1 1 6   14 23 o 225.515 2.6666 219.807 78.500  78.500  482.443  16.990  538.089  16.990  0.06   0.28   0.01  -0.00  -12.33757      5.333151 
1 1 1 6   14 24 o 54.438  3.1168 44.007  110.200 110.200 33.455   4.7724  26.248   4.7724  -0.23  0.62   0.15  0.13   6.618893       6.233505 
1 1 1 6   14 25 o 70.799  2.9135 67.140  266.500 266.500 54.071   5.8223  46.674   5.8223  -0.03  -0.51  0.18  -0.02  5.224091       5.826942 
1 1 1 6   14 26 o 93.194  3.0421 85.962  69.000  69.000  88.958   8.0176  85.522   8.0176  0.07   0.17   0.15  -0.13  1.843529       6.084251 
1 1 1 6   14 27 o 118.891 2.6077 115.887 128.700 128.700 127.566  8.7335  156.917  8.7335  -0.36  0.45   0.01  0.04   -12.34338      5.215325 
1 1 1 6   14 28 o 116.840 2.8605 113.830 179.300 179.300 132.721  9.4494  141.693  9.4494  -0.24  0.00   -0.07 0.00   -3.839478      5.720982 
1 1 1 6   14 29 o 99.450  3.3228 94.917  273.600 273.600 89.292   9.3062  110.577  9.3062  0.03   -0.53  0.05  0.01   -10.70133      6.645675 
1 1 1 6   14 30 o 116.074 3.0023 112.279 260.800 260.800 147.133  9.8312  124.655  9.8312  -0.18  -1.08  0.24  -0.08  9.682617       6.004656 
1 1 1 6   14 31 o 86.310  3.2671 83.234  308.400 308.400 65.525   7.9222  85.474   7.9222  0.53   -0.67  0.02  0.10   -11.55643      6.534207 
1 1 1 6   14 32 o 68.802  5.2717 64.860  0.0000  0.0000  47.963   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   14 33 o 58.477  6.1617 55.253  0.0000  0.0000  34.839   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   14 34 o 114.418 5.0261 111.520 0.0000  0.0000  132.912  11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   14 35 f 114.878 7.0416 111.970 0.0000  0.0000  136.204  16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   14 36 o 18.283  8.9182 4.2563  0.0000  0.0000  -17.9443 10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   14 37 o 84.214  7.6788 79.059  0.0000  0.0000  74.163   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   14 38 o 103.403 8.2153 100.087 0.0000  0.0000  112.629  16.990  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   15 0  o 249.073 2.8335 242.478 129.600 129.600 648.045  19.949  595.835  19.949  -1.36  1.65   0.13  0.67   10.48088       5.667089 
1 1 1 6   15 1  o 203.038 2.4778 197.895 295.700 295.700 397.398  14.222  428.705  14.222  0.95   -1.97  0.72  0.91   -7.709625      4.955595 
1 1 1 6   15 2  o 276.159 3.3670 269.208 109.300 109.300 778.905  26.296  751.034  26.296  -0.32  0.90   0.55  0.44   5.046173       6.733933 
1 1 1 6   15 3  o 46.302  4.0251 35.458  194.800 194.800 15.749   5.1065  28.205   5.1065  -3.03  -0.80  -1.16 -0.66  -13.45094      8.050186 
1 1 1 6   15 4  o 178.538 4.4365 174.012 210.100 210.100 304.718  22.383  336.550  22.383  -0.21  -0.12  -0.01 -0.02  -8.914597      8.872986 
1 1 1 6   15 5  o 145.270 5.5027 141.590 0.0000  0.0000  211.895  15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   15 6  o 146.354 6.0452 140.983 278.700 278.700 234.421  24.960  198.914  24.960  0.09   -0.58  0.10  0.03   12.13045       12.09037 
1 1 1 6   15 7  o 87.201  5.5550 77.454  0.0000  0.0000  76.359   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   15 8  o 153.869 5.1759 149.575 81.700  81.700  236.950  22.526  240.052  22.526  0.01   0.06   0.14  -0.04  -1.008011      10.35188 
1 1 1 6   15 9  o 62.497  3.3683 53.507  10.400  10.400  27.632   5.7269  52.735   5.7269  5.80   1.07   -1.59 -0.60  -20.08322      6.736551 
1 1 1 6   15 10 o 191.023 3.5247 186.235 141.800 141.800 360.365  19.042  372.152  19.042  -0.13  0.10   -0.01 0.06   -3.085449      7.049404 
1 1 1 6   15 11 o 168.208 3.1102 163.268 146.200 146.200 290.210  14.794  277.372  14.794  -0.47  0.31   -0.15 0.36   3.816055       6.220452 
1 1 1 6   15 12 o 25.788  8.3123 1.3206  0.0000  0.0000  6.5382   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   15 13 o 156.846 3.0251 152.558 60.600  60.600  257.567  13.410  235.996  13.410  0.67   1.18   0.35  -0.58  6.876587       6.050184 
1 1 1 6   15 14 o 211.335 3.5575 205.835 94.300  94.300  492.751  21.189  405.893  21.189  -0.19  2.53   0.32  0.05   20.54984       7.115002 
1 1 1 6   15 15 o 66.842  5.0446 56.781  45.100  45.100  78.077   7.9222  21.619   7.9222  1.90   1.91   0.00  -0.13  42.77576       10.08926 
1 1 1 6   15 16 o 108.516 3.2842 104.806 114.900 114.900 124.417  10.070  112.008  10.070  -0.02  0.03   0.00  0.00   5.717270       6.568474 
1 1 1 6   15 17 o 32.583  10.057 15.567  0.0000  0.0000  10.786   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   15 18 o 220.260 3.9452 214.661 294.500 294.500 538.232  24.482  439.348  24.482  1.10   -2.42  0.22  0.25   22.44716       7.890348 
1 1 1 6   15 19 o 60.265  3.4749 52.293  93.900  93.900  34.695   5.9178  38.275   5.9178  -0.02  0.30   0.23  0.03   -2.969658      6.949877 
1 1 1 6   15 20 o 333.902 3.6351 325.471 69.900  69.900  1080.19  34.314  1161.08  34.314  0.27   0.73   0.07  -0.06  -12.11319      7.270198 
1 1 1 6   15 21 o 122.547 2.3544 119.004 274.500 274.500 132.291  8.1131  169.850  8.1131  0.02   -0.26  0.00  0.00   -15.32425      4.708871 
1 1 1 6   15 22 o 161.753 2.4423 157.842 337.700 337.700 233.371  11.120  292.883  11.120  3.54   -1.45  -0.50 0.49   -18.39587      4.884637 
1 1 1 6   15 23 o 82.949  2.5226 73.685  257.100 257.100 67.816   5.9178  70.202   5.9178  -0.03  -0.11  0.10  -0.05  -1.438347      5.045227 
1 1 1 6   15 24 o 121.974 2.3164 118.371 316.700 316.700 136.873  7.9699  162.023  7.9699  0.91   -0.86  -0.01 0.23   -10.30979      4.632703 
1 1 1 6   15 25 o 75.649  2.9225 71.447  172.400 172.400 56.124   6.2519  58.892   6.2519  -0.10  0.01   -0.05 0.01   -1.829491      5.844994 
1 1 1 6   15 26 o 103.429 2.4516 100.169 175.500 175.500 91.821   7.1109  124.130  7.1109  -2.50  0.20   -0.42 0.07   -15.61908      4.903266 
1 1 1 6   15 27 o 87.212  2.8253 84.087  95.200  95.200  74.688   6.9677  78.315   6.9677  -0.01  0.06   0.02  0.00   -2.079437      5.650565 
1 1 1 6   15 28 o 22.764  8.2657 17.959  0.0000  0.0000  4.4383   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   15 29 o 76.317  2.9929 73.289  341.900 341.900 53.833   6.4428  63.759   6.4428  0.69   -0.23  -0.17 0.13   -6.503563      5.985762 
1 1 1 6   15 30 o 39.478  7.5842 32.345  0.0000  0.0000  16.513   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   15 31 o 25.835  9.2058 17.064  0.0000  0.0000  6.1087   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   15 32 o 58.330  5.7272 55.398  0.0000  0.0000  34.695   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   15 33 o 73.198  6.0635 69.094  0.0000  0.0000  54.835   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   15 34 o 47.498  13.581 40.781  0.0000  0.0000  26.201   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   15 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   15 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   15 37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   16 0  o 178.374 2.5661 174.018 85.700  85.700  335.643  12.933  302.380  12.933  0.11   1.49   0.38  -0.06  9.324142       5.132220 
1 1 1 6   16 1  o 138.613 2.2343 134.048 247.000 247.000 175.577  8.7335  210.034  8.7335  -1.57  -3.69  0.96  -1.00  -12.42912      4.468679 
1 1 1 6   16 2  o 87.949  1.8295 78.147  282.400 282.400 85.426   4.5338  69.820   4.5338  0.49   -2.24  0.71  0.33   8.872055       3.659091 
1 1 1 6   16 3  o 187.957 3.7571 183.217 133.000 133.000 334.641  19.949  375.445  19.949  -0.62  0.67   0.01  0.16   -10.85463      7.514205 
1 1 1 6   16 4  o 169.232 5.8234 164.946 0.0000  0.0000  287.824  19.710  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   16 5  o 244.556 7.0057 238.362 0.0000  0.0000  602.373  34.266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   16 6  o 87.197  5.4184 81.946  0.0000  0.0000  76.359   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   16 7  o 218.337 3.8135 212.841 237.600 237.600 502.964  23.528  455.097  23.528  -1.00  -1.57  0.28  -0.60  10.96178       7.626976 
1 1 1 6   16 8  o 95.610  3.6047 87.285  111.800 111.800 103.848  9.6880  80.415   9.6880  -0.50  1.26   0.19  0.18   12.25426       7.209313 
1 1 1 6   16 9  o 46.323  4.2253 38.230  168.400 168.400 21.714   5.5360  21.428   5.5360  -0.03  0.01   -0.21 0.09   0.3090706      8.450648 
1 1 1 6   16 10 o 138.679 2.9779 135.198 121.600 121.600 210.654  11.645  175.768  11.645  -0.48  0.78   0.04  0.08   12.57809       5.955834 
1 1 1 6   16 11 o 209.824 3.5223 204.359 84.400  84.400  492.035  20.808  394.392  20.808  0.47   4.74   0.85  -0.17  23.26799       7.044635 
1 1 1 6   16 12 f 114.687 3.1724 105.195 41.900  41.900  143.793  10.261  120.599  10.261  0.55   0.49   -0.01 -0.10  10.11187       6.344763 
1 1 1 6   16 13 o 139.259 3.3452 135.264 50.200  50.200  244.729  12.885  150.235  12.885  4.93   5.92   0.18  -0.99  33.92738       6.690445 
1 1 1 6   16 14 o 234.884 4.2097 228.922 183.300 183.300 550.211  27.966  559.374  27.966  -0.08  -0.00  -0.04 -0.00  -1.950531      8.419351 
1 1 1 6   16 15 o 82.594  4.2114 74.073  308.000 308.000 71.634   9.8312  65.668   9.8312  0.20   -0.25  0.05  0.21   3.611359       8.422752 
1 1 1 6   16 16 o 31.143  8.9484 22.018  0.0000  0.0000  10.070   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   16 17 o 65.131  5.3243 60.962  255.900 255.900 64.237   8.8290  26.487   8.8290  -0.83  -3.30  0.45  -0.24  29.59255       10.64869 
1 1 1 6   16 18 o 102.240 4.1960 49.985  237.600 237.600 117.592  12.074  93.587   12.074  -0.66  -1.03  0.13  -0.27  11.73961       8.392082 
1 1 1 6   16 19 o 121.370 3.5459 118.329 186.500 186.500 170.518  12.074  127.232  12.074  -1.16  -0.13  -0.10 -0.02  17.83219       7.091726 
1 1 1 6   16 20 o 111.452 4.4307 107.458 323.400 323.400 110.481  13.888  141.120  13.888  0.23   -0.17  -0.00 0.01   -13.74535      8.861497 
1 1 1 6   16 21 o 109.437 2.8481 105.814 95.000  95.000  132.864  8.7812  108.286  8.7812  -0.18  2.04   0.60  0.11   11.22923       5.696276 
1 1 1 6   16 22 o 90.021  2.8030 85.139  70.900  70.900  89.578   7.1109  73.591   7.1109  0.34   0.99   0.20  -0.16  8.879883       5.605950 
1 1 1 6   16 23 o 112.895 2.7168 109.198 243.000 243.000 103.513  8.5426  155.103  8.5426  -0.67  -1.31  0.04  -0.06  -22.84850      5.433532 
1 1 1 6   16 24 o 150.472 2.8394 146.615 225.000 225.000 216.906  12.074  238.716  12.074  -0.53  -0.53  -0.00 -0.20  -7.247147      5.678900 
1 1 1 6   16 25 f 90.072  3.6489 86.027  283.900 283.900 90.580   9.2585  73.734   9.2585  0.20   -0.82  0.17  0.09   9.351723       7.297765 
1 1 1 6   16 26 o 64.900  3.8238 59.171  0.0000  0.0000  42.379   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   16 27 o 118.356 3.5478 115.383 76.500  76.500  128.521  11.836  155.390  11.836  0.14   0.60   0.05  -0.03  -11.35082      7.095516 
1 1 1 6   16 28 o 23.687  8.1497 19.751  0.0000  0.0000  5.3451   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   16 29 o 41.543  11.384 35.786  0.0000  0.0000  19.042   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   16 30 o 78.110  8.5844 73.178  0.0000  0.0000  63.759   13.410  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   16 31 o 29.571  12.846 20.096  0.0000  0.0000  0.7159   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   16 32 o 72.751  9.3151 70.127  0.0000  0.0000  56.028   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   16 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   16 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   16 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   17 0  o 155.021 2.4931 151.094 29.100  29.100  246.829  10.929  234.803  10.929  0.13   0.07   -0.01 -0.02  3.878983       4.986187 
1 1 1 6   17 1  o 131.257 2.2902 119.063 250.400 250.400 181.065  8.4949  164.266  8.4949  -0.37  -1.05  0.32  -0.26  6.399231       4.580453 
1 1 1 6   17 2  o 137.949 2.1801 133.540 269.500 269.500 202.159  8.4949  179.347  8.4949  -0.01  -1.14  0.25  -0.00  8.268326       4.360229 
1 1 1 6   17 3  o 78.798  4.3268 67.003  309.000 309.000 82.992   9.3062  44.813   9.3062  3.03   -3.74  0.22  1.05   24.22613       8.653693 
1 1 1 6   17 4  o 43.766  8.3682 24.393  0.0000  0.0000  19.996   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   17 5  o 35.712  4.7747 27.172  143.600 143.600 7.3018   4.6292  20.044   4.6292  -1.44  1.06   -0.09 0.30   -17.92270      9.549479 
1 1 1 6   17 6  o 57.488  3.8260 47.192  136.500 136.500 38.943   6.1564  27.919   6.1564  -0.68  0.65   -0.01 0.22   9.588345       7.651951 
1 1 1 6   17 7  o 115.759 3.4016 111.349 138.300 138.300 157.490  11.024  113.297  11.024  -2.61  2.32   -0.08 0.66   19.08806       6.803166 
1 1 1 6   17 8  o 98.344  3.5734 90.816  103.500 103.500 102.941  9.9266  91.439   9.9266  -0.17  0.71   0.32  0.16   5.847603       7.146857 
1 1 1 6   17 9  o 115.419 3.2162 112.266 311.900 311.900 133.102  10.499  134.248  10.499  0.08   -0.09  0.13  1.23   -0.4961853     6.432374 
1 1 1 6   17 10 o 149.160 3.2874 145.267 12.100  12.100  271.598  13.649  179.777  13.649  3.38   0.73   -0.24 -0.11  30.77943       6.574820 
1 1 1 6   17 11 o 156.061 3.5680 152.043 49.800  49.800  246.686  15.749  242.677  15.749  0.06   0.07   0.02  -0.13  1.284378       7.135987 
1 1 1 6   17 12 o 237.556 4.0841 231.681 132.300 132.300 565.817  27.441  569.682  27.441  -0.07  0.07   0.04  0.40   -0.8136292     8.168190 
1 1 1 6   17 13 o 42.767  7.9414 35.864  0.0000  0.0000  19.090   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   17 14 o 222.673 4.1502 216.941 243.900 243.900 528.640  26.105  470.846  26.105  -0.67  -1.37  0.23  -0.30  12.97728       8.300318 
1 1 1 6   17 15 o 114.093 3.9579 111.090 79.700  79.700  114.967  12.695  148.183  12.695  0.25   1.38   0.23  -0.09  -14.55650      7.915838 
1 1 1 6   17 16 o 178.337 4.2670 173.921 204.500 204.500 320.754  21.524  320.706  21.524  -0.00  -0.00  -0.16 -0.18  0.1338196E-01  8.534089 
1 1 1 6   17 17 o 82.663  5.8022 79.243  0.0000  0.0000  68.914   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   17 18 o 214.305 4.2910 208.898 74.200  74.200  466.598  26.010  461.110  26.010  0.02   0.06   0.07  -0.04  1.280472       8.582071 
1 1 1 6   17 19 o 207.798 5.5579 202.539 0.0000  0.0000  435.625  23.098  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   17 20 o 170.452 5.1937 166.138 0.0000  0.0000  293.026  17.706  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   17 21 o 116.260 5.8085 113.317 0.0000  0.0000  136.777  13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   17 22 o 107.827 6.1964 104.958 0.0000  0.0000  117.974  13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   17 23 o 124.231 5.9544 119.174 0.0000  0.0000  156.630  14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   17 24 o 77.522  3.3539 73.807  39.900  39.900  52.687   7.3018  69.248   7.3018  0.55   0.46   -0.02 -0.08  -10.68102      6.707860 
1 1 1 6   17 25 o 56.217  8.7015 52.669  0.0000  0.0000  32.786   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   17 26 o 76.432  6.7747 73.727  0.0000  0.0000  59.751   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   17 27 o 32.272  12.141 16.984  0.0000  0.0000  9.2107   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   17 28 o 66.882  8.6696 63.996  0.0000  0.0000  46.817   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   17 29 o 78.257  7.2876 72.572  0.0000  0.0000  63.473   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   17 30 o 38.878  13.305 25.237  0.0000  0.0000  16.417   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   17 31 o 38.461  15.002 35.092  0.0000  0.0000  14.269   16.656  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   17 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   17 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   18 0  o 198.978 2.9348 193.848 314.000 314.000 434.289  16.465  361.701  16.465  1.29   -1.33  0.01  0.20   18.24028       5.869555 
1 1 1 6   18 1  o 78.425  2.6186 75.055  356.400 356.400 69.582   5.7746  54.215   5.7746  1.65   -0.10  -0.48 0.06   9.797325       5.237152 
1 1 1 6   18 2  o 122.065 2.0882 118.060 104.900 104.900 144.270  7.2063  154.292  7.2063  -0.25  0.94   0.72  0.41   -4.105225      4.176303 
1 1 1 6   18 3  f 101.124 4.1395 96.994  215.800 215.800 99.743   11.836  106.138  11.836  -0.04  -0.03  -0.00 -0.01  -3.161957      8.279002 
1 1 1 6   18 4  o 150.797 4.1285 146.979 320.200 320.200 210.177  17.562  248.356  17.562  0.31   -0.26  -0.01 0.03   -12.65919      8.257086 
1 1 1 6   18 5  o 137.138 3.9664 133.836 150.600 150.600 199.868  15.367  178.870  15.367  -0.72  0.41   -0.16 0.26   7.656021       7.932847 
1 1 1 6   18 6  o 84.892  3.6873 80.536  100.900 100.900 106.711  8.2563  44.765   8.2563  -1.33  6.90   0.82  0.33   36.48499       7.374556 
1 1 1 6   18 7  o 142.970 4.0275 139.480 165.100 165.100 215.188  16.274  196.576  16.274  -0.64  0.17   -0.24 0.14   6.509216       8.055098 
1 1 1 6   18 8  o 99.583  3.4999 95.744  67.900  67.900  108.286  9.8312  91.439   9.8312  0.25   0.61   0.10  -0.10  8.458557       6.999703 
1 1 1 6   18 9  f 161.672 3.6244 157.607 76.800  76.800  250.981  16.560  275.082  16.560  0.09   0.38   0.06  -0.03  -7.453583      7.248775 
1 1 1 6   18 10 o 169.596 3.6624 165.557 118.000 118.000 281.047  17.562  297.894  17.562  -0.38  0.71   0.35  0.52   -4.966690      7.324782 
1 1 1 6   18 11 o 62.880  4.2383 56.926  328.900 328.900 45.052   7.4927  35.029   7.4927  0.49   -0.29  -0.07 0.13   7.969158       8.476672 
1 1 1 6   18 12 o 180.842 4.3175 176.359 102.000 102.000 278.184  21.858  386.565  21.858  -0.69  3.26   0.33  0.14   -29.96581      8.635076 
1 1 1 6   18 13 o 90.243  4.2684 85.123  3.4000  3.4000  92.537   10.833  72.541   10.833  0.48   0.03   -0.05 -0.01  11.07923       8.536758 
1 1 1 6   18 14 o 48.634  7.7522 39.042  0.0000  0.0000  24.053   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   18 15 o 146.435 3.7450 142.729 41.700  41.700  214.138  15.510  218.338  15.510  0.02   0.02   -0.00 -0.01  -1.433975      7.489908 
1 1 1 6   18 16 o 58.796  8.6039 48.695  0.0000  0.0000  35.411   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   18 17 f 54.346  8.8255 49.483  0.0000  0.0000  30.353   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   18 18 o 30.993  11.062 13.599  0.0000  0.0000  8.8290   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   18 19 o 73.142  6.5901 69.571  0.0000  0.0000  54.453   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   18 20 o 219.586 5.7377 214.026 0.0000  0.0000  489.029  25.198  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   18 21 o 209.330 5.6540 204.029 0.0000  0.0000  444.598  23.671  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   18 22 o 112.141 6.7453 109.301 0.0000  0.0000  128.616  15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   18 23 o 74.738  7.4072 71.783  0.0000  0.0000  57.412   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   18 24 o 42.819  12.320 36.608  0.0000  0.0000  20.569   11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   18 25 o 42.812  12.110 37.862  0.0000  0.0000  20.617   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   18 26 o 50.565  14.103 46.089  0.0000  0.0000  30.018   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   18 27 o 76.970  8.7115 70.425  0.0000  0.0000  62.280   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   18 28 o 69.304  9.8129 48.601  0.0000  0.0000  51.494   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   18 29 o 29.996  13.547 22.656  0.0000  0.0000  -3.6270  17.276  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   18 30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   19 0  o 60.696  2.4192 55.111  199.000 199.000 35.936   4.1520  37.988   4.1520  -0.21  -0.07  -0.22 -0.17  -1.690498      4.838457 
1 1 1 6   19 1  o 110.058 2.4025 105.507 193.400 193.400 135.155  7.4450  108.572  7.4450  -1.65  -0.39  -0.28 -0.14  12.07645       4.804919 
1 1 1 6   19 2  o 79.921  2.9959 73.451  340.500 340.500 50.063   6.6336  80.033   6.6336  1.58   -0.56  -0.12 0.10   -18.75027      5.991881 
1 1 1 6   19 3  o 163.018 4.2478 158.853 228.500 228.500 302.571  19.471  236.139  19.471  -0.69  -0.78  0.01  -0.07  20.37567       8.495590 
1 1 1 6   19 4  f 98.329  4.1179 93.010  159.100 159.100 128.664  11.072  70.727   11.072  -2.51  0.96   -0.17 0.15   29.46070       8.235767 
1 1 1 6   19 5  o 90.942  3.5919 86.634  300.900 300.900 114.442  8.8290  57.030   8.8290  0.54   -0.91  0.01  0.02   31.56515       7.183786 
1 1 1 6   19 6  o 47.658  7.2601 41.096  0.0000  0.0000  23.051   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   19 7  o 166.660 4.6819 162.442 0.0000  0.0000  279.520  15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   19 8  o 45.760  7.4047 38.917  0.0000  0.0000  21.285   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   19 9  o 65.499  5.6468 61.373  0.0000  0.0000  43.333   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   19 10 o 127.517 3.5462 124.226 324.800 324.800 164.553  12.790  163.407  12.790  0.05   -0.03  -0.12 0.35   0.4491119      7.092352 
1 1 1 6   19 11 o 64.715  6.0840 59.816  0.0000  0.0000  42.427   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   19 12 o 151.319 3.5183 147.470 255.500 255.500 246.543  15.033  216.047  15.033  -0.10  -0.38  0.03  -0.02  10.07660       7.036579 
1 1 1 6   19 13 o 70.819  6.3008 66.074  0.0000  0.0000  50.922   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   19 14 o 176.504 5.5699 172.033 0.0000  0.0000  315.504  19.662  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   19 15 o 84.843  6.1875 81.706  0.0000  0.0000  73.161   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   19 16 o 123.536 5.2153 120.408 0.0000  0.0000  154.435  12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   19 17 o 91.748  5.4877 86.785  0.0000  0.0000  85.378   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   19 18 o 65.963  7.7414 61.497  0.0000  0.0000  44.813   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   19 19 o 67.960  8.6375 60.432  0.0000  0.0000  47.915   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   19 20 o 49.100  11.754 44.713  0.0000  0.0000  26.964   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   19 21 o 66.369  9.2041 63.843  0.0000  0.0000  46.340   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   19 22 o 38.461  12.517 29.304  0.0000  0.0000  16.178   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   19 23 o 54.348  12.614 45.020  0.0000  0.0000  33.836   13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   19 24 o 22.276  10.624 13.112  0.0000  0.0000  -14.2695 13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   19 25 o 37.860  13.788 32.280  0.0000  0.0000  15.033   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   19 26 o 78.810  9.6284 76.533  0.0000  0.0000  66.671   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   19 27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   20 0  o 12.402  5.3859 6.3210  0.0000  0.0000  -0.3818  2.4817  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 1  o 132.927 2.3992 129.581 232.200 232.200 179.538  9.0199  175.434  9.0199  -0.11  -0.15  0.06  -0.22  1.543793       4.798378 
1 1 1 6   20 2  o 77.414  5.2093 72.925  0.0000  0.0000  60.562   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 3  o 49.094  6.7075 45.440  0.0000  0.0000  24.530   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 4  o 24.601  8.7574 14.953  0.0000  0.0000  5.4405   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 5  o 66.907  5.1000 64.589  0.0000  0.0000  45.242   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 6  o 214.533 5.6170 209.100 0.0000  0.0000  466.312  24.101  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 7  o 116.441 4.8158 113.491 0.0000  0.0000  136.920  11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 8  o 32.963  9.2522 28.404  0.0000  0.0000  11.597   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 9  o 170.619 5.3425 166.300 0.0000  0.0000  294.744  18.231  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 10 o 116.015 4.8335 113.077 0.0000  0.0000  136.014  11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 11 f 40.350  9.9780 36.105  0.0000  0.0000  17.706   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 12 o 124.180 4.5733 121.035 0.0000  0.0000  155.819  11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 13 o 25.255  10.392 12.065  0.0000  0.0000  2.7203   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 14 o 120.199 5.2410 117.154 0.0000  0.0000  146.513  12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 15 o 88.189  6.4939 85.578  0.0000  0.0000  79.651   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 16 o 157.653 5.6154 153.660 0.0000  0.0000  253.319  17.706  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 17 o 40.498  12.232 34.890  0.0000  0.0000  18.278   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 18 o 117.169 5.8245 114.202 0.0000  0.0000  140.357  13.649  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 19 o 63.786  9.0157 60.614  0.0000  0.0000  42.952   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 20 o 49.543  12.815 44.740  0.0000  0.0000  28.253   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 21 o 78.900  8.4984 74.238  0.0000  0.0000  65.573   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 22 o 42.371  13.538 22.916  0.0000  0.0000  20.855   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 23 o 29.538  12.256 15.011  0.0000  0.0000  4.7247   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   20 24 o 72.452  10.473 67.489  0.0000  0.0000  57.269   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   21 0  o 139.823 4.0105 136.282 0.0000  0.0000  197.053  11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   21 1  o 42.130  5.2675 35.090  0.0000  0.0000  17.992   4.4383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   21 2  o 114.061 5.4393 111.172 0.0000  0.0000  132.005  12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   21 3  o 124.847 5.6957 121.685 0.0000  0.0000  158.396  14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   21 4  o 29.787  10.937 22.518  0.0000  0.0000  7.9222   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   21 5  o 128.859 4.6480 125.595 0.0000  0.0000  167.941  11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   21 6  o 173.257 5.4953 168.871 0.0000  0.0000  305.195  19.042  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   21 7  f 224.332 5.7652 218.651 0.0000  0.0000  512.938  25.866  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   21 8  o 76.178  5.8576 73.083  0.0000  0.0000  59.226   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   21 9  o 88.243  5.5164 85.908  0.0000  0.0000  79.317   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   21 10 o 79.236  5.6014 75.498  0.0000  0.0000  63.998   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   21 11 o 34.027  11.172 16.689  0.0000  0.0000  12.265   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   21 12 o 91.594  5.4970 88.643  0.0000  0.0000  85.569   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   21 13 o 65.205  7.3556 62.799  0.0000  0.0000  44.097   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   21 14 o 115.275 5.5269 112.356 0.0000  0.0000  135.632  12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   21 15 o 131.323 5.5965 127.996 0.0000  0.0000  176.150  14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   21 16 o 54.667  10.817 50.824  0.0000  0.0000  33.311   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   21 17 o 82.417  7.5277 80.314  0.0000  0.0000  70.966   12.408  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   21 18 o 46.321  12.635 40.511  0.0000  0.0000  25.007   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   21 19 f 48.559  12.687 43.001  0.0000  0.0000  27.537   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   21 20 o 97.520  7.2673 93.688  0.0000  0.0000  99.314   14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   22 0  o 91.686  5.3613 88.979  0.0000  0.0000  85.712   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   22 1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   22 2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   22 3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   22 4  f 182.177 6.7325 177.564 0.0000  0.0000  342.039  24.530  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   22 5  o 166.023 6.4677 161.821 0.0000  0.0000  283.433  21.476  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   22 6  o 63.429  8.5398 60.243  0.0000  0.0000  42.236   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   22 7  o 86.273  7.6891 82.740  0.0000  0.0000  77.504   13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   22 8  o 83.695  7.0707 81.290  0.0000  0.0000  72.588   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   22 9  o 25.806  11.426 16.855  0.0000  0.0000  -1.5749  11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   22 10 o 42.523  13.181 36.116  0.0000  0.0000  20.999   12.361  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   22 11 o 32.874  11.478 28.566  0.0000  0.0000  11.263   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   22 12 o 101.716 7.6478 99.141  0.0000  0.0000  108.238  15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   22 13 o 61.621  11.050 58.018  0.0000  0.0000  42.570   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   22 14 o 70.068  9.6377 64.110  0.0000  0.0000  52.831   13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   22 15 o 50.024  14.092 40.127  0.0000  0.0000  30.353   14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   23 0  o 102.816 4.7577 99.814  0.0000  0.0000  107.665  9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 6   23 1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   23 2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   23 3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   23 4  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   23 5  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 6   23 6  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   0  0  o 235.241 5.1483 22.877  0.0000  0.0000  554.363  24.196  554.363  24.196  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  1  o 417.771 10.565 416.764 0.0000  0.0000  1751.19  88.146  1751.19  88.146  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  2  o 141.983 4.1590 6.6995  0.0000  0.0000  202.159  11.788  202.159  11.788  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  3  o 191.283 5.4613 24.244  0.0000  0.0000  366.951  20.855  366.951  20.855  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  4  o 1143.30 40.899 1143.30 0.0000  0.0000  13501.67 932.576 13501.67 932.576 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  5  o 339.170 7.3315 339.170 0.0000  0.0000  1153.20  49.681  1153.20  49.681  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  6  o 351.267 7.3846 351.267 0.0000  0.0000  1237.01  51.828  1237.01  51.828  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  7  o 365.815 6.7695 365.814 0.0000  0.0000  1341.05  49.490  1341.05  49.490  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  8  o 126.267 2.9517 107.447 0.0000  0.0000  159.732  7.4450  159.732  7.4450  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  9  o 280.912 5.2877 280.912 0.0000  0.0000  790.597  29.684  790.597  29.684  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  10 o 410.763 7.4296 410.763 0.0000  0.0000  1691.48  60.991  1691.48  60.991  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  11 o 105.363 2.6762 101.099 0.0000  0.0000  111.245  5.6314  111.245  5.6314  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  12 o 72.848  2.4959 6.9896  0.0000  0.0000  53.260   3.6270  53.260   3.6270  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  13 o 104.232 2.8895 102.598 0.0000  0.0000  108.906  6.0132  108.906  6.0132  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  14 o 384.530 7.0610 384.530 0.0000  0.0000  1481.07  54.262  1481.07  54.262  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  15 o 450.513 9.3894 450.513 0.0000  0.0000  2034.43  84.519  2034.43  84.519  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  16 o 63.386  4.1781 19.430  0.0000  0.0000  40.709   5.2496  40.709   5.2496  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  17 o 162.269 4.4040 157.509 0.0000  0.0000  263.962  14.269  263.962  14.269  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  18 o 335.666 8.8000 335.666 0.0000  0.0000  1130.25  58.987  1130.25  58.987  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  19 o 762.675 15.636 762.675 0.0000  0.0000  5843.43  238.286 5843.43  238.286 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  20 o 340.668 7.4748 340.667 0.0000  0.0000  1163.18  50.874  1163.18  50.874  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  21 o 80.511  5.0801 34.469  0.0000  0.0000  65.621   8.1131  65.621   8.1131  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  22 o 94.516  3.4944 86.043  0.0000  0.0000  89.721   6.5859  89.721   6.5859  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  23 o 202.551 4.4698 202.437 0.0000  0.0000  411.047  18.087  411.047  18.087  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  24 o 535.615 9.7996 535.615 0.0000  0.0000  2878.96  104.897 2878.96  104.897 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  25 o 247.298 5.3512 247.298 0.0000  0.0000  612.920  26.439  612.920  26.439  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  26 o 89.004  4.9928 87.060  0.0000  0.0000  80.033   8.8290  80.033   8.8290  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  27 o 475.708 9.2424 475.708 0.0000  0.0000  2273.10  87.860  2273.10  87.860  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  28 f 106.643 4.9454 98.991  0.0000  0.0000  114.586  10.499  114.586  10.499  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  29 o 108.563 5.3021 108.244 0.0000  0.0000  118.881  11.454  118.881  11.454  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  30 o 214.747 5.6869 214.746 0.0000  0.0000  462.971  24.387  462.971  24.387  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  31 o 258.517 6.1366 258.517 0.0000  0.0000  671.048  31.689  671.048  31.689  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  32 o 21.253  12.478 13.594  0.0000  0.0000  5.5360   8.7812  5.5360   8.7812  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  33 o 41.866  12.162 3.8446  0.0000  0.0000  21.571   8.8290  21.571   8.8290  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  34 o 252.059 5.6106 252.059 0.0000  0.0000  637.737  28.253  637.737  28.253  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  35 o 17.319  12.036 2.0194  0.0000  0.0000  -10.0221 13.840  -10.0221 13.840  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  36 f 260.594 7.2094 260.594 0.0000  0.0000  683.456  37.511  683.456  37.511  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  37 o 142.401 7.4497 142.401 0.0000  0.0000  205.452  21.094  205.452  21.094  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  38 o 51.812  16.695 51.527  0.0000  0.0000  34.600   15.224  34.600   15.224  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  39 o 61.604  17.418 61.551  0.0000  0.0000  47.008   18.565  47.008   18.565  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  40 o 113.966 10.074 113.966 0.0000  0.0000  134.677  22.621  134.677  22.621  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  41 o 19.599  13.612 16.953  0.0000  0.0000  -11.2629 17.467  -11.2629 17.467  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  42 o 24.195  16.199 22.150  0.0000  0.0000  -3.9611  20.999  -3.9611  20.999  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  43 o 122.553 10.183 122.553 0.0000  0.0000  156.678  24.626  156.678  24.626  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 7   0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   0  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   1  0  o 78.344  2.0187 68.780  193.200 193.200 40.756   4.2474  86.237   4.2474  -11.44 -2.69  -2.45 -1.22  -29.02639      4.037359 
1 1 1 7   1  1  o 376.661 4.9114 348.307 344.800 344.800 1530.84  52.210  1314.56  52.210  4.52   -1.23  -0.85 0.50   28.71091       9.822814 
1 1 1 7   1  2  o 427.061 5.4377 405.346 166.500 166.500 1951.01  65.573  1707.14  65.573  -3.36  0.81   -0.55 0.28   28.55212       10.87545 
1 1 1 7   1  3  o 445.466 5.6951 407.367 309.300 309.300 2051.99  71.729  1926.33  71.729  0.71   -0.87  0.06  0.28   14.10410       11.39018 
1 1 1 7   1  4  o 432.362 5.4788 417.769 351.900 351.900 1796.86  66.957  1951.87  66.957  4.87   -0.69  -3.09 0.89   -17.92566      10.95752 
1 1 1 7   1  5  o 352.655 4.7852 343.716 280.000 280.000 1270.18  47.724  1222.12  47.724  0.05   -0.31  0.07  0.03   6.813751       9.570472 
1 1 1 7   1  6  o 74.725  1.3118 52.962  333.300 333.300 52.210   2.7680  59.607   2.7680  1.14   -0.57  -0.57 0.77   -4.949608      2.623597 
1 1 1 7   1  7  o 241.277 2.6155 230.099 80.700  80.700  579.132  17.849  585.956  17.849  0.01   0.06   0.03  -0.01  -1.414261      5.230978 
1 1 1 7   1  8  o 264.577 2.5277 255.597 354.900 354.900 768.978  18.851  635.208  18.851  7.23   -0.65  -1.55 0.28   25.28008       5.055390 
1 1 1 7   1  9  o 275.353 2.6231 249.961 214.500 214.500 774.371  20.426  743.398  20.426  -0.57  -0.39  -0.11 -0.27  5.624207       5.246195 
1 1 1 7   1  10 o 302.720 2.8507 293.980 152.400 152.400 839.419  24.339  998.388  24.339  -5.90  3.08   -0.73 1.05   -26.25671      5.701335 
1 1 1 7   1  11 o 425.415 3.8594 414.652 196.900 196.900 1834.66  46.436  1789.51  46.436  -0.18  -0.06  -0.03 -0.02  5.306244       7.718767 
1 1 1 7   1  12 o 148.780 1.7926 134.961 163.200 163.200 214.186  7.5404  228.742  7.5404  -0.29  0.09   -0.05 0.03   -4.891724      3.585174 
1 1 1 7   1  13 o 246.768 2.4077 236.190 229.800 229.800 590.442  16.799  628.144  16.799  -1.18  -1.39  0.17  -0.99  -7.639175      4.815403 
1 1 1 7   1  14 o 322.337 3.8436 313.957 97.200  97.200  1202.74  34.743  888.670  34.743  -0.77  6.08   0.41  0.10   48.71796       7.687190 
1 1 1 7   1  15 o 253.086 2.4406 246.581 263.200 263.200 626.235  17.467  655.347  17.467  -0.17  -1.45  1.10  -0.27  -5.751343      4.881129 
1 1 1 7   1  16 o 464.178 4.8370 452.055 127.000 127.000 2236.11  63.473  2079.67  63.473  -1.02  1.36   0.10  0.34   16.85129       9.673969 
1 1 1 7   1  17 o 194.009 2.2145 174.361 352.100 352.100 346.525  12.122  407.707  12.122  4.20   -0.59  -1.29 0.37   -15.76788      4.429048 
1 1 1 7   1  18 o 373.722 3.9428 364.466 35.800  35.800  1357.03  41.663  1439.36  41.663  0.85   0.61   -0.08 -0.25  -11.01410      7.885506 
1 1 1 7   1  19 o 337.043 4.2961 327.995 60.200  60.200  1011.46  40.756  1270.13  40.756  2.71   4.74   0.33  -0.56  -38.37256      8.592244 
1 1 1 7   1  20 o 206.754 2.5152 195.463 286.600 286.600 445.743  14.699  409.902  14.699  0.58   -1.93  0.90  0.59   8.667511       5.030437 
1 1 1 7   1  21 o 136.288 2.0749 128.167 322.200 322.200 216.620  7.9222  157.346  7.9222  6.44   -5.00  -0.63 2.43   21.74555       4.149755 
1 1 1 7   1  22 o 486.153 4.4212 473.732 137.200 137.200 2267.71  60.753  2469.05  60.753  -1.62  1.50   -0.03 0.37   -20.70828      8.842469 
1 1 1 7   1  23 o 425.630 4.0130 415.135 181.800 181.800 1763.02  48.297  1866.11  48.297  -1.79  -0.06  -0.65 -0.04  -12.10956      8.026055 
1 1 1 7   1  24 o 284.711 2.8452 277.059 109.900 109.900 829.349  22.908  793.461  22.908  -0.29  0.79   0.21  0.18   6.302612       5.690352 
1 1 1 7   1  25 f 281.140 2.8657 273.009 128.700 128.700 833.024  22.764  750.366  22.764  -3.17  3.96   0.41  1.83   14.70047       5.731431 
1 1 1 7   1  26 o 119.298 2.0246 111.080 112.300 112.300 149.997  6.8245  135.011  6.8245  -0.89  2.18   1.17  1.15   6.280640       4.049277 
1 1 1 7   1  27 f 228.354 2.5482 220.978 322.100 322.100 480.104  16.417  565.626  16.417  7.08   -5.51  -0.79 3.12   -18.72563      5.096447 
1 1 1 7   1  28 o 304.812 2.9953 296.965 231.300 231.300 909.907  25.819  951.666  25.819  -0.59  -0.74  0.07  -0.31  -6.849854      5.990586 
1 1 1 7   1  29 o 22.392  5.9193 9.1752  211.400 211.400 4.2474   5.0588  3.2930   5.0588  -0.01  -0.00  -0.00 -0.00  1.151590       11.83860 
1 1 1 7   1  30 o 121.734 2.3376 112.472 307.500 307.500 163.789  8.0176  133.723  8.0176  1.70   -2.21  0.18  0.68   12.34911       4.675159 
1 1 1 7   1  31 o 78.932  3.0670 68.776  305.700 305.700 68.436   6.8245  56.744   6.8245  1.26   -1.75  0.48  1.42   7.406647       6.133965 
1 1 1 7   1  32 o 186.548 2.8946 180.654 254.700 254.700 354.160  15.272  343.470  15.272  -0.18  -0.67  0.85  -0.50  2.865280       5.789231 
1 1 1 7   1  33 o 318.984 3.3077 310.629 298.600 298.600 1058.85  29.828  983.498  29.828  1.24   -2.27  0.50  0.78   11.81189       6.615407 
1 1 1 7   1  34 o 144.028 2.7673 140.461 25.800  25.800  197.816  11.263  218.242  11.263  0.81   0.39   -0.16 -0.20  -7.090942      5.534552 
1 1 1 7   1  35 o 53.469  9.5362 47.089  0.0000  0.0000  29.828   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   1  36 o 144.587 2.9066 139.973 93.100  93.100  215.379  11.883  203.925  11.883  -0.04  0.67   0.48  0.05   3.960892       5.813214 
1 1 1 7   1  37 o 175.767 3.0658 171.590 286.300 286.300 293.217  15.224  327.244  15.224  0.44   -1.52  0.44  0.28   -9.679642      6.131534 
1 1 1 7   1  38 o 61.896  11.533 57.413  0.0000  0.0000  40.518   13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   1  39 o 183.184 3.5594 178.528 122.100 122.100 356.213  18.421  319.465  18.421  -0.50  0.79   0.09  0.18   10.03021       7.118843 
1 1 1 7   1  40 o 52.669  11.998 36.204  0.0000  0.0000  29.923   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   1  41 o 80.902  9.8514 76.611  0.0000  0.0000  67.625   15.940  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   1  42 o 38.462  14.419 16.614  0.0000  0.0000  13.124   14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   1  43 o 79.847  10.998 74.809  0.0000  0.0000  67.243   17.562  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   1  44 o 157.777 6.8965 153.781 0.0000  0.0000  254.847  21.762  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   1  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   2  0  o 134.272 1.6793 103.264 282.400 282.400 201.253  6.3473  160.544  6.3473  0.60   -2.74  0.48  0.22   15.15906       3.358665 
1 1 1 7   2  1  o 205.749 2.9060 128.096 162.200 162.200 445.695  16.894  402.028  16.894  -3.65  1.17   -2.25 1.61   10.61185       5.811941 
1 1 1 7   2  2  o 221.553 3.0322 136.524 21.800  21.800  475.618  18.994  507.021  18.994  1.07   0.43   -0.42 -0.40  -7.086899      6.064500 
1 1 1 7   2  3  o 58.682  1.6489 53.245  187.200 187.200 58.176   2.3862  16.894   2.3862  -19.72 -2.50  -4.58 -1.18  35.17346       3.297853 
1 1 1 7   2  4  o 273.063 3.7880 265.926 21.400  21.400  739.628  29.255  753.516  29.255  0.03   0.01   -0.00 -0.00  -2.542938      7.575905 
1 1 1 7   2  5  o 90.543  1.5692 86.251  252.400 252.400 88.767   4.0088  75.499   4.0088  -1.03  -3.24  2.63  -1.85  7.326508       3.138436 
1 1 1 7   2  6  o 128.797 1.6247 118.369 210.800 210.800 142.218  5.8701  191.469  5.8701  -5.95  -3.55  -0.95 -1.77  -19.11970      3.249476 
1 1 1 7   2  7  o 164.279 1.9876 144.418 154.400 154.400 232.273  9.1630  310.541  9.1630  -6.18  2.96   -0.87 1.07   -23.82153      3.975297 
1 1 1 7   2  8  o 279.737 2.6611 269.268 46.800  46.800  875.737  20.951  695.769  20.951  7.45   7.93   0.14  -2.26  32.16730       5.322214 
1 1 1 7   2  9  o 202.851 1.9836 194.823 229.500 229.500 382.127  11.358  442.307  11.358  -5.02  -5.87  0.66  -4.18  -14.83354      3.967280 
1 1 1 7   2  10 o 245.055 2.6536 236.378 164.900 164.900 633.012  18.374  569.635  18.374  -0.45  0.12   -0.02 0.01   12.93127       5.307286 
1 1 1 7   2  11 o 52.899  1.6222 48.980  66.700  66.700  47.867   2.0999  13.410   2.0999  5.18   12.04  1.56  -1.65  32.56844       3.244331 
1 1 1 7   2  12 o 248.897 2.3778 235.461 41.100  41.100  573.643  16.703  667.565  16.703  6.58   5.73   -0.51 -3.67  -18.86745      4.755615 
1 1 1 7   2  13 o 219.055 2.4883 207.647 210.100 210.100 489.267  15.415  470.846  15.415  -0.26  -0.15  -0.04 -0.08  4.204758       4.976580 
1 1 1 7   2  14 o 441.506 4.0335 427.645 201.100 201.100 2069.84  50.301  1835.32  50.301  -6.89  -2.66  -1.60 -1.46  26.55865       8.067068 
1 1 1 7   2  15 o 476.789 4.2690 464.399 59.100  59.100  2215.54  57.555  2335.90  57.555  0.65   1.09   0.14  -0.27  -12.62195      8.538033 
1 1 1 7   2  16 o 84.078  2.3299 58.649  150.300 150.300 74.115   5.5360  67.386   5.5360  -0.57  0.33   -0.24 0.40   4.001701       4.659806 
1 1 1 7   2  17 o 251.593 2.8436 243.858 309.300 309.300 635.398  20.235  631.151  20.235  0.06   -0.08  0.06  0.29   0.8441162      5.687105 
1 1 1 7   2  18 o 347.545 3.8451 338.725 172.700 172.700 1202.69  37.797  1215.06  37.797  -0.28  0.04   -0.71 0.18   -1.778259      7.690257 
1 1 1 7   2  19 o 50.104  3.5692 32.445  339.600 339.600 31.068   4.9633  19.805   4.9633  1.50   -0.56  -0.41 0.35   11.23950       7.138324 
1 1 1 7   2  20 o 268.784 3.1765 262.046 161.800 161.800 717.627  24.148  728.222  24.148  -0.51  0.17   -1.40 1.03   -1.970886      6.352993 
1 1 1 7   2  21 o 237.863 2.7744 227.423 94.700  94.700  582.186  18.660  550.259  18.660  -0.03  0.33   0.05  0.01   6.711319       5.548851 
1 1 1 7   2  22 o 259.979 2.8235 251.738 69.100  69.100  686.559  20.760  666.228  20.760  0.20   0.53   0.34  -0.30  3.910004       5.646907 
1 1 1 7   2  23 o 156.437 1.9309 150.805 154.300 154.300 248.786  8.5426  240.863  8.5426  -0.74  0.36   -1.14 1.42   2.532074       3.861709 
1 1 1 7   2  24 o 206.500 2.4860 197.971 297.300 297.300 383.320  14.460  472.421  14.460  4.52   -8.76  1.66  2.33   -21.57411      4.971924 
1 1 1 7   2  25 o 225.177 2.4289 219.719 10.200  10.200  490.222  15.463  524.917  15.463  2.44   0.44   -1.30 -0.48  -7.704041      4.857739 
1 1 1 7   2  26 o 34.381  5.2531 18.046  354.600 354.600 11.311   4.9633  13.363   4.9633  0.10   -0.01  -0.04 0.01   -2.954384      10.50620 
1 1 1 7   2  27 o 268.592 3.0813 261.849 289.000 289.000 760.722  23.385  685.318  23.385  0.99   -2.86  0.62  0.49   14.03693       6.162696 
1 1 1 7   2  28 o 52.237  3.5564 41.830  289.200 289.200 36.700   5.0588  19.376   5.0588  1.46   -4.20  1.14  0.90   16.58204       7.112721 
1 1 1 7   2  29 o 156.802 2.3243 151.602 350.100 350.100 246.781  10.308  245.540  10.308  0.12   -0.02  -1.25 0.45   0.3956604      4.648640 
1 1 1 7   2  30 o 82.403  2.6433 75.319  287.700 287.700 82.897   6.0610  54.596   6.0610  1.24   -3.89  0.71  0.50   17.17197       5.286516 
1 1 1 7   2  31 o 148.507 2.4007 142.644 230.600 230.600 207.695  10.070  234.468  10.070  -1.34  -1.63  0.15  -0.75  -9.014145      4.801305 
1 1 1 7   2  32 o 256.506 3.3292 250.065 158.800 158.800 675.630  24.148  644.514  24.148  -0.46  0.18   -0.10 0.09   6.065369       6.658348 
1 1 1 7   2  33 o 92.516  3.4286 83.328  302.700 302.700 76.024   8.9244  96.355   8.9244  0.50   -0.78  0.06  0.13   -10.98752      6.857173 
1 1 1 7   2  34 o 159.660 2.6031 155.384 135.400 135.400 270.500  11.740  240.768  11.740  -1.33  1.31   -0.01 0.61   9.311081       5.206145 
1 1 1 7   2  35 o 26.308  10.729 11.478  0.0000  0.0000  2.7203   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   2  36 o 54.824  9.0967 48.334  0.0000  0.0000  30.448   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   2  37 o 85.520  4.5835 77.992  352.500 352.500 69.391   11.072  78.124   11.072  0.10   -0.01  -0.01 0.00   -5.106117      9.166917 
1 1 1 7   2  38 o 89.257  6.4964 85.683  0.0000  0.0000  80.367   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   2  39 o 98.282  7.2109 93.636  0.0000  0.0000  97.834   14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   2  40 o 198.682 3.7455 193.600 327.300 327.300 403.841  21.046  392.006  21.046  0.25   -0.16  -0.10 0.21   2.978531       7.491010 
1 1 1 7   2  41 o 39.288  13.684 33.136  0.0000  0.0000  15.224   13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   2  42 f 40.907  14.432 33.902  0.0000  0.0000  16.751   14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   2  43 o 74.018  11.477 70.892  0.0000  0.0000  58.176   16.990  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   2  44 o 32.473  14.859 26.967  0.0000  0.0000  -9.7357  21.858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   2  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   3  0  o 99.542  1.2205 61.809  237.900 237.900 99.505   3.4361  98.693   3.4361  -0.02  -0.03  0.05  -0.10  0.4075165      2.440915 
1 1 1 7   3  1  o 490.856 6.2214 478.996 238.700 238.700 2504.89  86.333  2332.13  86.333  -1.03  -1.70  0.30  -0.58  17.59796       12.44275 
1 1 1 7   3  2  o 189.234 2.6382 173.072 146.500 146.500 406.514  14.031  313.165  14.031  -4.89  3.23   -0.44 1.02   24.66484       5.276434 
1 1 1 7   3  3  o 515.496 6.5513 502.360 121.000 121.000 2516.68  95.400  2823.98  95.400  -0.95  1.58   0.10  0.19   -29.80573      13.10250 
1 1 1 7   3  4  o 210.272 3.1652 198.845 277.000 277.000 399.785  18.756  487.549  18.756  0.67   -5.46  1.53  0.38   -20.86926      6.330499 
1 1 1 7   3  5  o 411.015 5.5974 401.024 14.700  14.700  1837.38  64.905  1558.14  64.905  4.94   1.30   -0.87 -0.49  33.96878       11.19480 
1 1 1 7   3  6  o 490.186 4.9909 477.997 41.200  41.200  2555.29  69.104  2268.18  69.104  5.90   5.18   -0.35 -2.68  29.28561       9.981861 
1 1 1 7   3  7  o 89.869  1.2720 82.705  46.100  46.100  103.466  3.1498  60.896   3.1498  5.30   5.50   0.06  -1.48  23.68447       2.543919 
1 1 1 7   3  8  o 80.518  1.2994 66.365  187.100 187.100 52.019   2.9112  79.079   2.9112  -8.08  -1.01  -2.99 -0.76  -16.80338      2.598750 
1 1 1 7   3  9  f 229.209 2.6000 221.411 187.200 187.200 595.501  16.751  460.203  16.751  -10.30 -1.30  -2.21 -0.57  29.51411       5.199971 
1 1 1 7   3  10 o 272.153 2.6082 265.515 60.200  60.200  692.810  20.044  790.883  20.044  3.75   6.55   1.65  -2.80  -18.01801      5.216424 
1 1 1 7   3  11 o 570.731 5.1234 555.197 24.700  24.700  3135.90  82.658  3391.94  82.658  4.90   2.25   -1.42 -1.66  -22.43091      10.24685 
1 1 1 7   3  12 o 325.622 3.4042 312.290 223.500 223.500 1216.82  31.116  915.777  31.116  -13.88 -13.17 -0.21 -3.99  46.22592       6.808341 
1 1 1 7   3  13 o 726.201 6.4276 707.837 326.700 326.700 5389.29  132.005 5180.54  132.005 0.30   -0.19  -0.01 0.03   14.37244       12.85528 
1 1 1 7   3  14 f 99.232  1.3603 77.407  327.200 327.200 98.646   3.8179  98.312   3.8179  0.00   -0.00  -0.00 0.01   0.1683197      2.720582 
1 1 1 7   3  15 o 52.573  2.0284 44.659  202.600 202.600 25.151   3.0066  30.257   3.0066  -2.12  -0.88  -2.44 -2.47  -4.856571      4.056878 
1 1 1 7   3  16 o 547.230 5.7402 532.519 36.100  36.100  3094.33  88.815  2907.02  88.815  1.86   1.35   -0.26 -0.80  17.11499       11.48044 
1 1 1 7   3  17 o 513.892 5.3689 501.160 217.800 217.800 2531.33  77.981  2761.36  77.981  -1.33  -1.03  -0.06 -0.23  -22.38120      10.73770 
1 1 1 7   3  18 o 220.274 2.6504 210.393 229.200 229.200 481.106  16.513  489.697  16.513  -0.21  -0.24  0.08  -0.55  -1.949905      5.300883 
1 1 1 7   3  19 o 184.480 2.5725 173.138 193.200 193.200 357.835  13.410  323.522  13.410  -0.92  -0.22  -0.19 -0.09  9.300079       5.145098 
1 1 1 7   3  20 o 370.113 4.0282 360.865 164.100 164.100 1430.19  42.140  1313.80  42.140  -1.13  0.32   -0.14 0.09   15.72482       8.056440 
1 1 1 7   3  21 o 298.595 4.3121 290.899 53.400  53.400  876.834  36.413  909.191  36.413  0.14   0.19   0.02  -0.06  -5.418182      8.624190 
1 1 1 7   3  22 o 133.725 2.1728 96.948  192.400 192.400 189.035  8.2085  169.039  8.2085  -1.54  -0.34  -0.74 -0.35  7.476700       4.345584 
1 1 1 7   3  23 o 352.178 3.3585 343.204 108.700 108.700 1236.58  33.455  1246.89  33.455  -0.03  0.08   0.05  0.04   -1.463501      6.717080 
1 1 1 7   3  24 o 481.949 4.3876 469.550 45.800  45.800  2276.34  59.798  2379.71  59.798  0.85   0.88   0.01  -0.35  -10.72415      8.775118 
1 1 1 7   3  25 o 129.294 2.0880 118.362 46.700  46.700  167.177  7.6359  167.368  7.6359  0.00   0.00   0.00  -0.05  -0.7382202E-01 4.176027 
1 1 1 7   3  26 o 269.592 2.7124 262.393 322.400 322.400 796.038  20.617  662.267  20.617  3.74   -2.88  -0.14 0.52   24.80984       5.424744 
1 1 1 7   3  27 o 277.371 3.3944 270.283 273.100 273.100 768.024  26.630  773.750  26.630  0.00   -0.07  0.08  0.01   -1.032349      6.788887 
1 1 1 7   3  28 o 57.690  3.3114 47.684  185.600 185.600 23.623   5.2019  44.765   5.2019  -4.33  -0.42  -1.02 -0.20  -18.32346      6.622888 
1 1 1 7   3  29 o 156.383 2.3524 150.169 252.200 252.200 240.673  10.404  249.072  10.404  -0.14  -0.42  0.29  -0.21  -2.685547      4.704771 
1 1 1 7   3  30 o 156.625 2.9092 148.276 72.800  72.800  251.124  12.885  240.577  12.885  0.08   0.24   0.08  -0.06  3.366959       5.818344 
1 1 1 7   3  31 o 198.424 2.6595 193.380 344.700 344.700 363.419  14.890  426.796  14.890  0.68   -0.19  -0.03 0.02   -15.97023      5.319099 
1 1 1 7   3  32 o 60.414  3.9778 52.241  354.000 354.000 22.764   6.3473  53.833   6.3473  4.24   -0.44  -0.65 0.14   -25.71275      7.955688 
1 1 1 7   3  33 o 248.803 2.9846 242.453 54.600  54.600  605.094  20.999  636.401  20.999  0.41   0.58   0.07  -0.21  -6.291489      5.969295 
1 1 1 7   3  34 o 168.422 2.6950 164.266 343.400 343.400 282.336  12.838  286.201  12.838  0.13   -0.04  -0.19 0.12   -1.147614      5.389942 
1 1 1 7   3  35 o 96.894  3.8101 91.585  133.200 133.200 77.743   10.308  112.486  10.308  -0.66  0.70   0.00  0.07   -17.92835      7.620114 
1 1 1 7   3  36 o 48.257  11.962 32.848  0.0000  0.0000  24.769   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   3  37 o 95.013  4.3900 88.026  7.4000  7.4000  101.509  11.740  80.892   11.740  0.56   0.07   -0.08 -0.02  10.84946       8.780099 
1 1 1 7   3  38 o 73.973  7.8709 69.957  0.0000  0.0000  55.455   11.645  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   3  39 o 93.347  7.4132 88.183  0.0000  0.0000  88.385   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   3  40 o 103.955 6.9322 97.807  0.0000  0.0000  109.622  14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   3  41 o 46.591  13.022 34.299  0.0000  0.0000  23.767   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   3  42 o 46.756  15.863 41.664  0.0000  0.0000  23.480   17.706  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   3  43 o 149.899 7.4181 146.102 0.0000  0.0000  230.841  22.239  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   3  44 o 52.752  17.432 50.584  0.0000  0.0000  32.882   21.380  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   3  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   3  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   4  0  o 456.755 4.1523 445.165 291.100 291.100 2111.74  53.642  2068.60  53.642  0.09   -0.23  0.06  0.06   4.722687       8.304677 
1 1 1 7   4  1  o 251.451 2.9014 245.309 273.100 273.100 602.421  20.617  664.033  20.617  0.36   -6.59  6.09  0.67   -12.25125      5.802834 
1 1 1 7   4  2  o 280.917 3.7808 273.125 221.600 221.600 755.711  30.018  825.865  30.018  -1.78  -1.58  -0.11 -0.98  -12.48666      7.561650 
1 1 1 7   4  3  o 142.789 1.8223 138.367 84.800  84.800  245.970  7.2541  165.889  7.2541  1.52   16.62  5.55  -1.02  28.04166       3.644698 
1 1 1 7   4  4  f 330.765 4.4962 312.410 16.200  16.200  1135.40  42.045  1058.57  42.045  2.34   0.68   -1.23 -0.78  11.61484       8.992482 
1 1 1 7   4  5  o 340.746 3.7064 331.892 106.300 106.300 1115.03  35.698  1211.81  35.698  -0.49  1.66   0.32  0.20   -14.20184      7.412703 
1 1 1 7   4  6  o 354.588 3.7204 345.085 146.100 146.100 1192.43  37.273  1327.68  37.273  -2.13  1.43   -0.17 0.43   -19.07144      7.440819 
1 1 1 7   4  7  o 52.130  1.3756 21.850  247.000 247.000 32.214   2.0044  22.573   2.0044  -2.36  -5.54  3.70  -3.84  9.246372       2.751153 
1 1 1 7   4  8  o 210.694 2.6322 198.602 35.000  35.000  411.763  15.653  477.766  15.653  3.92   2.75   -0.60 -1.64  -15.66313      5.264357 
1 1 1 7   4  9  o 225.330 2.4311 219.820 36.200  36.200  471.371  15.463  545.868  15.463  4.57   3.35   -0.62 -1.98  -16.53070      4.862107 
1 1 1 7   4  10 o 393.685 3.6470 382.806 204.200 204.200 1674.21  40.518  1432.68  40.518  -6.94  -3.12  -1.02 -1.15  30.67569       7.294071 
1 1 1 7   4  11 o 265.919 2.8365 252.410 37.700  37.700  717.484  21.333  697.440  21.333  0.29   0.22   -0.05 -0.18  3.768829       5.673014 
1 1 1 7   4  12 o 308.512 2.9151 293.488 105.000 105.000 954.434  25.437  949.948  25.437  -0.01  0.05   0.09  0.05   0.7270508      5.830138 
1 1 1 7   4  13 o 81.893  1.4163 68.717  198.900 198.900 56.171   3.2452  78.936   3.2452  -7.01  -2.39  -3.02 -2.34  -13.89892      2.832590 
1 1 1 7   4  14 o 369.276 3.4560 360.695 255.800 255.800 1315.90  36.079  1413.97  36.079  -1.02  -4.03  2.04  -1.10  -13.27905      6.911994 
1 1 1 7   4  15 o 270.710 3.8283 261.519 200.600 200.600 711.232  29.303  755.949  29.303  -1.23  -0.46  -0.54 -0.47  -8.259277      7.656639 
1 1 1 7   4  16 o 434.949 4.6086 424.908 93.100  93.100  1894.98  56.696  1893.12  56.696  -0.00  0.04   1.10  0.12   0.2139587      9.217235 
1 1 1 7   4  17 o 393.619 4.2562 383.534 48.500  48.500  1475.87  47.342  1627.77  47.342  0.73   0.82   0.01  -0.10  -19.29605      8.512353 
1 1 1 7   4  18 o 638.224 7.6442 622.099 76.600  76.600  4007.15  137.970 4167.79  137.970 0.13   0.55   0.13  -0.07  -12.58484      15.28837 
1 1 1 7   4  19 o 257.198 2.9941 248.542 227.200 227.200 694.242  21.762  630.340  21.762  -1.69  -1.83  0.07  -0.90  12.42287       5.988261 
1 1 1 7   4  20 o 390.389 4.0039 377.861 96.000  96.000  1402.32  44.097  1654.79  44.097  -0.92  8.72   2.13  0.45   -32.33444      8.007817 
1 1 1 7   4  21 o 126.248 2.4903 109.892 184.600 184.600 170.614  8.8767  148.708  8.8767  -1.30  -0.10  -0.44 -0.07  8.675484       4.980562 
1 1 1 7   4  22 o 128.137 1.9623 112.930 123.700 123.700 161.164  7.1109  167.368  7.1109  -0.23  0.35   0.13  0.31   -2.420883      3.924569 
1 1 1 7   4  23 o 319.068 3.1414 312.220 123.400 123.400 1033.32  28.348  1005.07  28.348  -0.61  0.93   0.43  1.02   4.427368       6.282859 
1 1 1 7   4  24 o 335.217 3.1460 327.224 260.400 260.400 1118.37  29.828  1131.92  29.828  -0.10  -0.57  1.36  -0.47  -2.021637      6.291908 
1 1 1 7   4  25 o 189.921 2.1589 182.164 273.400 273.400 357.692  11.597  364.230  11.597  0.02   -0.31  0.40  0.05   -1.721298      4.317859 
1 1 1 7   4  26 o 194.519 2.2107 189.146 65.500  65.500  415.438  12.122  343.613  12.122  1.76   3.86   0.43  -0.50  18.46217       4.421432 
1 1 1 7   4  27 o 391.552 3.7627 381.659 328.500 328.500 1571.08  41.663  1504.12  41.663  0.81   -0.49  -0.12 0.24   8.550201       7.525329 
1 1 1 7   4  28 o 179.726 2.3015 172.297 269.200 269.200 336.503  11.692  310.541  11.692  -0.02  -1.33  0.43  -0.01  7.222626       4.602992 
1 1 1 7   4  29 o 301.970 3.1906 294.331 145.600 145.600 907.617  27.250  920.407  27.250  -0.17  0.12   -0.07 0.17   -2.117767      6.381206 
1 1 1 7   4  30 o 160.773 2.3171 154.853 225.500 225.500 284.626  10.499  234.277  10.499  -2.52  -2.57  0.01  -0.72  15.65843       4.634244 
1 1 1 7   4  31 o 130.040 2.7411 124.211 236.800 236.800 159.923  10.070  179.252  10.070  -0.18  -0.28  0.01  -0.03  -7.431686      5.482286 
1 1 1 7   4  32 o 155.086 2.6576 151.031 338.800 338.800 228.169  11.645  254.226  11.645  0.98   -0.38  -0.18 0.16   -8.400955      5.315188 
1 1 1 7   4  33 o 162.587 2.8022 158.390 3.5000  3.5000  268.782  12.885  261.146  12.885  0.11   0.01   -0.04 -0.00  2.348251       5.604479 
1 1 1 7   4  34 o 202.647 2.8068 197.369 76.100  76.100  423.217  16.083  400.166  16.083  0.16   0.66   0.21  -0.11  5.687408       5.613588 
1 1 1 7   4  35 o 87.389  3.5672 82.169  121.600 121.600 68.914   8.7812  84.853   8.7812  -0.19  0.31   0.02  0.03   -9.120079      7.134430 
1 1 1 7   4  36 o 118.831 3.1393 115.481 47.100  47.100  165.078  10.452  120.121  10.452  0.77   0.83   0.01  -0.07  18.91592       6.278656 
1 1 1 7   4  37 o 58.706  9.1049 48.924  0.0000  0.0000  35.029   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   4  38 o 114.063 3.6833 110.216 76.600  76.600  117.831  11.836  144.699  11.836  0.11   0.46   0.03  -0.02  -11.77794      7.366563 
1 1 1 7   4  39 o 81.678  8.0925 75.438  0.0000  0.0000  67.911   13.220  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   4  40 o 132.711 3.9033 129.403 96.900  96.900  176.388  14.651  179.395  14.651  -0.01  0.08   0.13  0.03   -1.132767      7.806650 
1 1 1 7   4  41 o 120.993 6.5674 116.785 0.0000  0.0000  148.851  15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   4  42 o 29.749  13.312 18.442  0.0000  0.0000  -4.6292  16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   4  43 o 70.674  13.119 66.539  0.0000  0.0000  55.503   17.849  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   4  44 o 72.623  16.130 68.664  0.0000  0.0000  62.757   22.812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   4  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   4  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   4  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   5  0  o 111.759 1.5469 101.945 53.500  53.500  182.163  4.5815  78.458   4.5815  21.82  29.52  2.54  -8.28  46.39630       3.093835 
1 1 1 7   5  1  o 194.288 1.9082 182.498 274.700 274.700 342.993  10.452  413.911  10.452  0.33   -3.97  0.72  0.12   -18.25073      3.816437 
1 1 1 7   5  2  o 209.609 2.2299 201.615 242.000 242.000 434.766  13.220  444.407  13.220  -0.20  -0.37  0.31  -0.46  -2.299591      4.459774 
1 1 1 7   5  3  o 221.934 2.3143 215.841 76.200  76.200  463.878  14.508  522.579  14.508  0.96   3.91   1.40  -0.73  -13.22478      4.628607 
1 1 1 7   5  4  o 57.459  1.1720 51.746  243.200 243.200 41.711   1.8612  25.341   1.8612  -2.81  -5.55  1.43  -1.94  14.24441       2.344042 
1 1 1 7   5  5  o 208.758 2.4374 201.435 73.800  73.800  361.892  14.222  516.995  14.222  4.01   13.78  2.22  -1.41  -37.14903      4.874832 
1 1 1 7   5  6  o 222.522 2.5562 215.282 274.600 274.600 510.361  16.083  480.629  16.083  0.14   -1.74  1.23  0.20   6.680725       5.112425 
1 1 1 7   5  7  o 263.861 3.2499 256.095 180.600 180.600 720.300  24.244  673.482  24.244  -1.20  -0.01  -0.41 -0.01  8.871582       6.499718 
1 1 1 7   5  8  o 363.218 3.7643 354.123 343.900 343.900 1364.43  38.657  1277.00  38.657  1.06   -0.31  -0.18 0.12   12.03552       7.528683 
1 1 1 7   5  9  o 510.720 5.7657 498.433 304.100 304.100 2570.47  83.279  2655.70  83.279  0.66   -0.98  0.33  0.83   -8.344635      11.53132 
1 1 1 7   5  10 o 638.116 8.6819 621.933 115.900 115.900 4268.73  156.583 3909.18  156.583 -0.22  0.45   0.02  0.02   28.17297       17.36389 
1 1 1 7   5  11 o 295.321 2.8439 287.474 83.300  83.300  959.254  23.671  789.833  23.671  1.01   8.63   1.77  -0.42  28.68411       5.687830 
1 1 1 7   5  12 o 500.957 4.5060 488.026 131.400 131.400 2614.42  63.807  2411.93  63.807  -1.19  1.34   0.03  0.25   20.21063       9.011939 
1 1 1 7   5  13 f 476.706 4.3270 463.489 27.400  27.400  2445.00  58.223  2110.60  58.223  7.41   3.84   -0.99 -1.41  35.07431       8.653932 
1 1 1 7   5  14 o 334.859 3.5070 325.420 246.200 246.200 1120.66  33.216  1123.47  33.216  -0.01  -0.02  0.03  -0.03  -0.4204407     7.014064 
1 1 1 7   5  15 o 726.872 8.5517 708.666 330.200 330.200 5446.65  175.768 5165.13  175.768 0.97   -0.56  -0.15 0.25   19.36548       17.10338 
1 1 1 7   5  16 o 278.826 3.1286 264.065 290.100 290.100 777.998  24.673  777.712  24.673  0.00   -0.01  0.25  0.21   0.5136108E-01  6.257195 
1 1 1 7   5  17 o 191.093 2.4347 163.174 242.800 242.800 396.921  13.124  334.975  13.124  -2.91  -5.66  1.75  -2.45  16.20833       4.869486 
1 1 1 7   5  18 o 245.050 2.8624 234.654 72.300  72.300  560.949  19.805  642.080  19.805  0.63   1.99   0.28  -0.20  -16.55396      5.724788 
1 1 1 7   5  19 o 230.788 5.0176 221.055 210.400 210.400 552.072  32.739  515.611  32.739  -1.13  -0.66  -0.52 -0.93  7.899261       10.03514 
1 1 1 7   5  20 o 220.045 2.5919 206.172 297.600 297.600 479.388  16.131  489.601  16.131  0.17   -0.33  0.31  0.44   -2.320648      5.183771 
1 1 1 7   5  21 o 201.144 2.2224 192.905 94.300  94.300  444.932  12.599  366.521  12.599  -0.28  3.77   0.69  0.10   19.49117       4.444766 
1 1 1 7   5  22 o 117.222 1.9926 38.203  281.400 281.400 125.228  6.5859  150.283  6.5859  1.01   -5.01  2.42  1.02   -10.68700      3.985158 
1 1 1 7   5  23 o 111.332 2.0002 107.037 49.600  49.600  150.092  6.2041  100.411  6.2041  6.11   7.18   0.33  -2.03  22.31200       4.000354 
1 1 1 7   5  24 o 182.962 2.1031 174.308 139.700 139.700 343.327  10.881  326.719  10.881  -0.07  0.06   -0.00 0.01   4.538651       4.206264 
1 1 1 7   5  25 o 167.112 2.1210 158.306 325.800 325.800 287.538  10.022  271.502  10.022  0.73   -0.49  -0.15 0.37   4.797775       4.241987 
1 1 1 7   5  26 o 398.064 4.1498 388.412 291.600 291.600 1592.74  46.722  1586.54  46.722  0.06   -0.15  0.73  0.69   0.7792969      8.299515 
1 1 1 7   5  27 o 319.496 3.1911 311.345 279.500 279.500 1057.04  28.825  989.654  28.825  0.22   -1.29  0.26  0.09   10.54572       6.382207 
1 1 1 7   5  28 o 117.473 2.4371 112.299 134.400 134.400 116.638  8.0176  161.546  8.0176  -3.66  3.74   0.02  1.01   -19.11440      4.874296 
1 1 1 7   5  29 o 274.606 2.9568 267.640 92.000  92.000  782.436  22.955  729.510  22.955  -0.02  0.58   0.06  0.00   9.636719       5.913680 
1 1 1 7   5  30 o 189.679 2.4556 184.956 110.900 110.900 368.287  13.172  352.538  13.172  -0.14  0.37   0.10  0.09   4.151474       4.911222 
1 1 1 7   5  31 o 58.288  5.1450 42.607  122.000 122.000 39.945   8.3994  28.969   8.3994  -0.31  0.50   0.06  0.12   9.415810       10.28992 
1 1 1 7   5  32 o 188.363 2.7642 183.262 151.800 151.800 398.401  14.651  315.218  14.651  -4.64  2.49   -0.50 0.76   22.08055       5.528473 
1 1 1 7   5  33 o 211.581 2.9033 206.243 190.900 190.900 457.960  17.372  439.682  17.372  -0.45  -0.09  -0.17 -0.07  4.319458       5.806508 
1 1 1 7   5  34 o 53.699  8.3541 41.793  0.0000  0.0000  29.159   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   5  35 o 122.043 3.4574 117.807 75.300  75.300  145.272  11.931  153.862  11.931  0.07   0.26   0.12  -0.07  -3.519394      6.914881 
1 1 1 7   5  36 o 140.357 3.2615 136.538 172.900 172.900 187.174  12.933  208.650  12.933  -0.95  0.12   -0.32 0.08   -7.650421      6.522916 
1 1 1 7   5  37 o 32.764  12.065 20.897  0.0000  0.0000  8.9721   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   5  38 o 72.435  8.1039 65.000  0.0000  0.0000  53.356   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   5  39 o 55.798  11.977 51.829  0.0000  0.0000  33.598   12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   5  40 f 42.159  12.739 36.651  0.0000  0.0000  19.090   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   5  41 o 124.526 6.2661 121.374 0.0000  0.0000  157.633  15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   5  42 o 65.716  15.120 61.649  0.0000  0.0000  49.490   19.471  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   5  43 o 79.390  9.9187 76.472  0.0000  0.0000  66.336   15.749  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   5  44 o 39.272  16.545 35.201  0.0000  0.0000  8.8767   22.192  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   5  45 o 70.929  15.208 66.984  0.0000  0.0000  59.703   20.951  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   5  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   5  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   6  0  o 285.596 2.7013 277.584 39.800  39.800  786.159  21.810  846.482  21.810  1.32   1.10   -0.09 -0.49  -10.56091      5.402671 
1 1 1 7   6  1  o 641.728 5.5627 625.177 283.200 283.200 4009.59  100.936 4244.82  100.936 0.40   -1.71  0.35  0.17   -18.32806      11.12538 
1 1 1 7   6  2  o 397.613 3.8922 387.406 246.800 246.800 1738.54  43.620  1433.73  43.620  -3.84  -8.98  1.20  -1.26  38.33044       7.784348 
1 1 1 7   6  3  o 648.917 7.0858 632.493 322.000 322.000 3994.31  129.905 4459.67  129.905 0.48   -0.37  -0.00 0.02   -35.85651      14.17161 
1 1 1 7   6  4  o 554.489 5.3526 540.414 100.200 100.200 2960.90  83.899  3200.85  83.899  -0.51  2.83   0.67  0.25   -21.63763      10.70525 
1 1 1 7   6  5  o 613.526 5.9129 598.065 96.400  96.400  3756.70  102.607 3786.14  102.607 -0.02  0.14   0.15  0.03   -2.399719      11.82581 
1 1 1 7   6  6  o 947.883 16.630 923.879 0.0000  0.0000  9049.54  315.265 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   6  7  o 712.356 7.0869 694.397 337.200 337.200 5071.59  142.790 5102.71  142.790 0.08   -0.03  -0.07 0.07   -2.184021      14.17388 
1 1 1 7   6  8  o 657.972 6.6297 641.206 283.000 283.000 4263.38  123.367 4414.24  123.367 0.26   -1.13  0.52  0.25   -11.46375      13.25945 
1 1 1 7   6  9  o 479.527 6.4510 466.867 119.200 119.200 2490.62  87.287  2124.92  87.287  -1.94  3.47   0.30  0.50   38.13239       12.90190 
1 1 1 7   6  10 o 746.494 7.3407 727.560 78.700  78.700  5796.66  154.912 5382.75  154.912 0.20   1.03   0.09  -0.04  27.72369       14.68147 
1 1 1 7   6  11 o 201.527 2.3360 188.450 14.100  14.100  407.993  13.315  404.509  13.315  0.14   0.03   -0.41 -0.22  0.8643799      4.671926 
1 1 1 7   6  12 o 418.743 3.8523 409.049 333.900 333.900 1775.15  45.624  1734.72  45.624  0.75   -0.37  -0.52 0.67   4.826630       7.704685 
1 1 1 7   6  13 o 348.180 4.1965 337.465 308.500 308.500 1351.16  41.138  1083.19  41.138  5.86   -7.38  0.42  1.82   38.48157       8.392974 
1 1 1 7   6  14 o 379.364 3.9416 369.606 339.200 339.200 1528.36  42.236  1355.03  42.236  1.30   -0.49  -0.08 0.07   22.84534       7.883163 
1 1 1 7   6  15 o 239.897 2.8489 228.622 257.400 257.400 586.577  19.328  565.053  19.328  -0.27  -1.21  1.50  -0.70  4.486008       5.697843 
1 1 1 7   6  16 o 327.151 3.6619 318.235 326.800 326.800 1065.54  33.884  1076.85  33.884  0.28   -0.18  -0.40 0.91   -1.728638      7.323819 
1 1 1 7   6  17 o 174.571 2.4187 164.800 0.8000  0.8000  289.494  11.931  320.658  11.931  2.56   0.04   -1.61 -0.05  -8.925842      4.837453 
1 1 1 7   6  18 o 154.008 2.3204 140.000 162.100 162.100 261.576  10.070  214.186  10.070  -3.06  0.99   -0.67 0.49   15.38556       4.640746 
1 1 1 7   6  19 o 205.870 2.5564 199.589 114.600 114.600 493.610  14.747  359.792  14.747  -3.27  7.15   0.77  0.89   32.50076       5.112724 
1 1 1 7   6  20 o 112.647 4.5094 101.120 122.000 122.000 104.182  14.174  152.383  14.174  -1.22  1.95   0.14  0.29   -21.39491      9.018713 
1 1 1 7   6  21 o 284.322 2.8426 270.974 59.300  59.300  812.884  22.860  805.344  22.860  0.22   0.38   0.81  -1.49  1.326050       5.685265 
1 1 1 7   6  22 o 184.057 2.1563 179.408 144.300 144.300 322.376  11.215  355.974  11.215  -2.87  2.06   -0.58 1.73   -9.127014      4.312601 
1 1 1 7   6  23 o 152.887 2.1205 146.964 195.300 195.300 205.404  9.1153  264.248  9.1153  -4.94  -1.35  -0.73 -0.43  -19.24416      4.240980 
1 1 1 7   6  24 o 116.194 2.1202 108.929 341.100 341.100 135.823  6.9677  134.391  6.9677  0.13   -0.04  -0.44 0.34   0.6160889      4.240311 
1 1 1 7   6  25 o 182.048 2.2723 177.694 301.600 301.600 370.148  11.645  295.412  11.645  2.54   -4.14  0.32  0.63   20.52647       4.544634 
1 1 1 7   6  26 f 156.423 2.3732 151.007 20.500  20.500  247.402  10.499  242.581  10.499  0.03   0.01   -0.00 -0.00  1.540741       4.746348 
1 1 1 7   6  27 o 107.062 2.2243 100.128 74.500  74.500  108.954  6.7291  120.694  6.7291  0.23   0.83   0.27  -0.16  -5.482857      4.448699 
1 1 1 7   6  28 o 219.703 2.6206 213.963 165.300 165.300 504.300  16.274  463.162  16.274  -1.72  0.45   -0.48 0.27   9.362183       5.241264 
1 1 1 7   6  29 o 178.449 2.3863 173.544 339.500 339.500 281.668  11.979  358.503  11.979  4.37   -1.63  -0.50 0.43   -21.52872      4.772577 
1 1 1 7   6  30 o 103.462 2.9679 98.260  342.200 342.200 82.897   8.4949  134.868  8.4949  6.36   -2.04  -0.99 0.71   -25.11617      5.935839 
1 1 1 7   6  31 o 64.464  3.9066 51.793  156.500 156.500 48.201   7.0632  35.745   7.0632  -0.82  0.36   -0.14 0.15   9.661163       7.813164 
1 1 1 7   6  32 o 190.029 2.6996 185.213 141.700 141.700 368.668  14.508  355.163  14.508  -0.22  0.17   -0.02 0.09   3.553635       5.399246 
1 1 1 7   6  33 o 105.614 3.3279 98.443  136.300 136.300 105.041  9.9266  119.024  9.9266  -0.74  0.71   -0.02 0.47   -6.619911      6.655840 
1 1 1 7   6  34 o 116.985 3.3111 112.247 355.300 355.300 156.439  10.881  119.453  10.881  2.80   -0.23  -0.66 0.11   15.80804       6.622201 
1 1 1 7   6  35 o 119.044 3.5755 115.785 150.400 150.400 126.469  11.979  159.208  11.979  -2.21  1.26   -0.40 0.68   -13.75068      7.150935 
1 1 1 7   6  36 o 190.807 3.3656 186.152 357.800 357.800 416.536  18.040  318.272  18.040  3.99   -0.15  -0.52 0.04   25.74954       6.731134 
1 1 1 7   6  37 o 101.915 4.1556 97.642  261.500 261.500 104.468  11.979  104.993  11.979  -0.00  -0.01  0.07  -0.02  -0.2575531     8.311137 
1 1 1 7   6  38 o 28.682  11.932 18.367  0.0000  0.0000  2.5294   11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   6  39 o 160.020 4.1019 155.603 135.200 135.200 326.767  18.135  198.914  18.135  -4.31  4.29   -0.00 0.63   39.94907       8.203706 
1 1 1 7   6  40 o 32.296  12.728 21.317  0.0000  0.0000  7.2063   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   6  41 o 57.789  14.669 53.865  0.0000  0.0000  37.893   16.990  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   6  42 o 27.508  12.894 20.050  0.0000  0.0000  -14.7467 17.897  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   6  43 o 38.261  14.455 30.295  0.0000  0.0000  13.888   15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   6  44 o 74.202  14.835 70.587  0.0000  0.0000  64.714   21.237  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   6  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   6  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   7  0  o 811.492 10.646 791.105 201.200 201.200 6206.33  243.965 7050.52  243.965 -2.37  -0.92  -0.22 -0.20  -52.01477      21.29113 
1 1 1 7   7  1  f 331.195 3.4745 322.903 345.800 345.800 1091.55  32.548  1103.57  32.548  0.12   -0.03  -0.09 0.05   -1.815613      6.949086 
1 1 1 7   7  2  o 744.691 6.8115 725.723 120.000 120.000 5473.48  143.459 5643.47  143.459 -0.30  0.52   0.08  0.14   -11.41364      13.62304 
1 1 1 7   7  3  o 614.499 6.7373 598.942 84.900  84.900  3683.44  117.067 3886.70  117.067 0.07   0.76   0.12  -0.02  -16.53839      13.47464 
1 1 1 7   7  4  o 278.601 2.8465 271.927 55.200  55.200  773.560  22.430  779.430  22.430  0.14   0.20   0.38  -1.02  -1.053497      5.692981 
1 1 1 7   7  5  o 650.203 6.2077 633.730 250.600 250.600 4183.35  114.156 4288.25  114.156 -0.04  -0.11  0.01  -0.01  -8.066467      12.41537 
1 1 1 7   7  6  o 419.434 4.1396 408.780 115.500 115.500 1779.34  49.108  1742.26  49.108  -0.06  0.13   0.02  0.02   4.420441       8.279285 
1 1 1 7   7  7  o 268.898 2.9681 261.148 261.300 261.300 716.911  22.573  729.892  22.573  -0.09  -0.58  1.16  -0.36  -2.413727      5.936216 
1 1 1 7   7  8  o 599.062 8.3597 583.937 210.500 210.500 3493.69  141.597 3711.88  141.597 -0.63  -0.37  -0.06 -0.11  -18.21136      16.71934 
1 1 1 7   7  9  o 712.530 7.1310 694.556 46.100  46.100  5324.29  143.602 4862.85  143.602 0.92   0.96   0.00  -0.11  32.38068       14.26192 
1 1 1 7   7  10 o 67.074  1.5638 40.676  289.500 289.500 48.869   2.9589  41.281   2.9589  0.31   -0.86  0.32  0.26   5.656525       3.127649 
1 1 1 7   7  11 o 360.475 3.7821 351.836 142.800 142.800 1300.19  38.561  1300.72  38.561  -0.01  0.01   -0.16 0.58   -0.7278442E-01 7.564128 
1 1 1 7   7  12 o 213.034 2.4950 195.632 213.900 213.900 458.581  15.033  449.418  15.033  -0.38  -0.25  -0.34 -0.83  2.150620       4.990011 
1 1 1 7   7  13 o 493.250 4.9900 480.869 327.200 327.200 2575.33  69.534  2301.21  69.534  1.55   -1.00  -0.07 0.15   27.78784       9.980036 
1 1 1 7   7  14 o 62.387  2.9893 56.076  160.700 160.700 62.709   4.7247  20.808   4.7247  -7.05  2.47   -0.87 0.70   33.58193       5.978658 
1 1 1 7   7  15 o 303.824 3.4721 296.100 176.300 176.300 1015.71  29.732  836.365  29.732  -3.03  0.20   -0.27 0.04   29.51501       6.944270 
1 1 1 7   7  16 o 121.214 2.3130 113.081 304.800 304.800 139.545  7.9222  154.626  7.9222  0.43   -0.62  0.10  0.26   -6.220757      4.626034 
1 1 1 7   7  17 o 159.252 2.3480 152.822 195.900 195.900 290.353  10.499  219.579  10.499  -5.94  -1.69  -1.26 -0.78  22.22102       4.696062 
1 1 1 7   7  18 o 220.581 2.7806 208.022 176.900 176.900 457.483  17.324  517.234  17.324  -2.71  0.15   -0.85 0.09   -13.54390      5.561277 
1 1 1 7   7  19 o 218.986 2.5581 210.801 66.000  66.000  475.905  15.844  483.875  15.844  0.07   0.16   0.09  -0.10  -1.819733      5.116297 
1 1 1 7   7  20 o 182.758 2.0971 179.947 6.4000  6.4000  347.909  10.833  320.706  10.833  4.13   0.46   -3.62 -0.82  7.442291       4.194135 
1 1 1 7   7  21 o 123.863 2.1298 117.886 16.300  16.300  165.555  7.4450  141.931  7.4450  3.83   1.12   -1.78 -1.13  9.536079       4.259616 
1 1 1 7   7  22 o 214.454 2.4092 209.468 36.300  36.300  479.961  14.604  441.066  14.604  1.60   1.18   -0.19 -0.61  9.068405       4.818379 
1 1 1 7   7  23 o 106.507 1.9914 96.570  19.600  19.600  136.157  5.9178  92.919   5.9178  4.91   1.75   -0.59 -0.48  20.29827       3.982834 
1 1 1 7   7  24 o 81.414  2.2761 76.321  190.200 190.200 91.201   5.0110  45.433   5.0110  -9.24  -1.65  -1.33 -0.49  28.10799       4.552292 
1 1 1 7   7  25 o 136.545 2.0391 132.034 22.900  22.900  184.167  7.8745  189.083  7.8745  0.52   0.22   -0.81 -0.83  -1.800003      4.078104 
1 1 1 7   7  26 o 133.595 2.1533 125.501 22.400  22.400  152.383  8.0654  207.027  8.0654  9.32   3.84   -2.10 -2.08  -20.45133      4.306636 
1 1 1 7   7  27 o 105.760 2.3855 102.147 188.000 188.000 141.931  6.9677  85.617   6.9677  -8.38  -1.17  -1.36 -0.39  26.62372       4.770934 
1 1 1 7   7  28 o 211.541 2.8635 206.286 193.900 193.900 448.750  17.133  448.224  17.133  -0.01  -0.00  -0.11 -0.06  0.1240692      5.726943 
1 1 1 7   7  29 o 264.154 3.0133 257.417 70.600  70.600  770.505  22.430  632.105  22.430  0.81   2.30   0.12  -0.09  26.19678       6.026500 
1 1 1 7   7  30 o 159.305 2.5209 155.354 19.300  19.300  293.837  11.263  217.526  11.263  4.01   1.41   -0.36 -0.29  23.95120       5.041861 
1 1 1 7   7  31 o 119.407 2.9958 115.487 190.000 190.000 141.884  10.118  144.031  10.118  -0.23  -0.04  -1.09 -0.40  -0.8992691     5.991545 
1 1 1 7   7  32 o 103.955 3.2007 98.491  359.400 359.400 122.603  9.3539  95.066   9.3539  2.07   -0.02  -0.45 0.01   13.24461       6.401469 
1 1 1 7   7  33 o 76.383  4.5751 66.858  347.500 347.500 60.944   9.8789  56.553   9.8789  0.28   -0.06  -0.26 0.12   2.874084       9.150129 
1 1 1 7   7  34 f 84.006  3.9727 79.103  5.9000  5.9000  82.372   9.3539  60.419   9.3539  0.64   0.07   -0.06 -0.01  13.06636       7.945330 
1 1 1 7   7  35 o 61.179  7.8787 55.508  0.0000  0.0000  37.893   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   7  36 o 231.560 3.2708 225.668 307.700 307.700 500.912  21.380  578.177  21.380  0.60   -0.78  0.02  0.07   -16.68367      6.541590 
1 1 1 7   7  37 o 157.788 3.3426 153.387 172.800 172.800 280.284  14.842  222.346  14.842  -3.60  0.45   -0.81 0.21   18.35909       6.685194 
1 1 1 7   7  38 o 45.685  11.451 42.169  0.0000  0.0000  22.573   10.452  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   7  39 o 77.246  9.0511 72.043  0.0000  0.0000  61.516   13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   7  40 o 46.076  14.761 41.175  0.0000  0.0000  23.242   15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   7  41 o 137.615 7.3694 134.130 0.0000  0.0000  194.523  20.283  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   7  42 o 70.387  14.777 67.805  0.0000  0.0000  57.317   20.140  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   7  43 o 122.101 8.4230 119.010 0.0000  0.0000  155.867  20.569  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   7  44 o 127.285 9.9546 123.206 0.0000  0.0000  172.904  25.341  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   7  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   7  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   8  0  o 472.351 4.9446 460.429 116.100 116.100 2188.48  66.050  2280.02  66.050  -0.25  0.52   0.08  0.10   -9.689301      9.889234 
1 1 1 7   8  1  o 95.964  1.5474 60.520  201.900 201.900 90.819   4.1997  93.396   4.1997  -0.09  -0.03  -0.05 -0.05  -1.342743      3.094765 
1 1 1 7   8  2  o 362.914 4.4088 354.553 62.600  62.600  1282.92  45.242  1354.41  45.242  0.84   1.62   0.62  -0.87  -9.849548      8.817533 
1 1 1 7   8  3  o 329.073 3.3329 320.720 36.700  36.700  1093.03  31.021  1074.08  31.021  0.07   0.05   -0.01 -0.02  2.878784       6.665867 
1 1 1 7   8  4  o 185.997 2.0702 172.063 81.200  81.200  329.201  10.881  363.276  10.881  0.16   1.06   0.23  -0.07  -9.160095      4.140442 
1 1 1 7   8  5  o 412.623 4.0489 402.188 359.300 359.300 1736.06  47.247  1672.44  47.247  0.71   -0.01  -0.25 0.01   7.708801       8.097699 
1 1 1 7   8  6  o 496.315 4.7509 483.784 59.200  59.200  2540.02  66.671  2393.79  66.671  0.64   1.08   0.12  -0.23  14.73126       9.501792 
1 1 1 7   8  7  o 571.588 7.8641 557.143 78.400  78.400  3298.07  127.137 3258.79  127.137 0.02   0.08   0.04  -0.02  3.435791       15.72824 
1 1 1 7   8  8  o 503.933 5.1934 491.144 285.800 285.800 2517.45  74.020  2569.23  74.020  0.09   -0.33  0.16  0.10   -5.137665      10.38673 
1 1 1 7   8  9  o 152.013 1.9837 143.446 137.600 137.600 255.658  8.4949  207.838  8.4949  -2.91  2.66   -0.10 1.10   15.72874       3.967394 
1 1 1 7   8  10 o 565.530 5.7315 551.168 54.400  54.400  3197.08  91.678  3211.07  91.678  0.03   0.05   0.03  -0.09  -1.236328      11.46292 
1 1 1 7   8  11 o 87.817  1.4992 68.390  357.100 357.100 74.784   3.7225  79.508   3.7225  0.38   -0.02  -0.32 0.03   -2.690086      2.998427 
1 1 1 7   8  12 o 254.761 2.8556 246.501 286.900 286.900 670.285  20.569  628.812  20.569  0.39   -1.29  0.50  0.33   8.139450       5.711268 
1 1 1 7   8  13 o 301.448 3.9134 292.959 262.500 262.500 932.433  33.359  887.286  33.359  -0.13  -0.96  0.47  -0.13  7.488342       7.826852 
1 1 1 7   8  14 o 330.927 3.7772 322.518 17.700  17.700  1156.12  35.316  1038.24  35.316  0.72   0.23   -0.04 -0.03  17.81033       7.554303 
1 1 1 7   8  15 o 250.805 3.0277 243.581 256.800 256.800 640.362  21.476  618.790  21.476  -0.15  -0.64  0.48  -0.24  4.300400       6.055468 
1 1 1 7   8  16 o 389.420 4.3642 379.961 81.800  81.800  1556.14  48.058  1482.45  48.058  0.16   1.10   0.43  -0.13  9.460968       8.728301 
1 1 1 7   8  17 f 55.602  2.5809 30.566  36.500  36.500  32.166   4.0565  29.732   4.0565  0.16   0.12   -0.03 -0.11  2.188713       5.161834 
1 1 1 7   8  18 f 284.054 3.1426 277.216 41.200  41.200  821.379  25.246  794.224  25.246  0.61   0.54   -0.07 -0.50  4.779907       6.285270 
1 1 1 7   8  19 o 114.103 2.2787 109.621 47.700  47.700  135.632  7.3495  125.037  7.3495  1.36   1.49   0.23  -2.38  4.642616       4.557384 
1 1 1 7   8  20 o 288.194 2.9105 280.567 120.200 120.200 810.307  23.719  853.163  23.719  -0.53  0.91   0.16  0.28   -7.435303      5.821074 
1 1 1 7   8  21 o 273.688 2.7814 266.726 74.700  74.700  772.939  21.524  727.315  21.524  0.46   1.69   0.58  -0.34  8.335052       5.562808 
1 1 1 7   8  22 o 39.897  4.3087 34.296  34.900  34.900  6.8723   4.2474  29.016   4.2474  4.64   3.23   -0.37 -1.01  -27.86662      8.617388 
1 1 1 7   8  23 o 232.909 2.5164 226.650 193.500 193.500 571.973  16.560  515.134  16.560  -3.61  -0.87  -1.14 -0.58  12.20206       5.032842 
1 1 1 7   8  24 o 286.614 2.9931 278.983 194.000 194.000 895.781  24.196  753.468  24.196  -8.48  -2.11  -1.81 -0.96  24.82660       5.986257 
1 1 1 7   8  25 o 112.136 2.0765 103.034 232.500 232.500 126.851  6.5859  124.894  6.5859  -0.17  -0.22  0.34  -1.28  0.8724518      4.153026 
1 1 1 7   8  26 o 206.681 2.5780 201.426 47.000  47.000  463.544  15.033  393.676  15.033  0.69   0.74   0.00  -0.05  16.90236       5.156099 
1 1 1 7   8  27 o 86.916  2.4496 82.579  161.100 161.100 71.061   6.0132  80.415   6.0132  -1.10  0.38   -0.53 0.41   -5.381027      4.899131 
1 1 1 7   8  28 o 169.542 2.5033 164.071 200.900 200.900 234.898  11.836  346.429  11.836  -11.67 -4.45  -1.57 -1.40  -32.89195      5.006532 
1 1 1 7   8  29 o 81.025  2.9582 74.414  211.600 211.600 63.759   6.7768  67.911   6.7768  -0.52  -0.32  -0.43 -0.85  -2.562172      5.916370 
1 1 1 7   8  30 o 50.671  6.3285 38.856  36.800  36.800  41.281   8.4949  14.460   8.4949  1.44   1.08   -0.06 -0.21  26.74489       12.65692 
1 1 1 7   8  31 f 47.347  5.3832 41.131  111.000 111.000 23.337   7.2063  21.905   7.2063  -0.02  0.05   0.04  0.04   1.511940       10.76641 
1 1 1 7   8  32 o 186.612 2.8855 181.920 156.900 156.900 360.699  15.224  337.791  15.224  -0.53  0.23   -0.10 0.11   6.137772       5.770994 
1 1 1 7   8  33 o 55.773  7.2305 48.263  0.0000  0.0000  31.402   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   8  34 o 198.159 3.0790 193.180 199.300 199.300 420.831  17.228  368.334  17.228  -1.43  -0.50  -0.20 -0.16  13.24606       6.158059 
1 1 1 7   8  35 o 272.961 3.6783 266.023 51.900  51.900  738.769  28.396  760.722  28.396  0.31   0.40   0.09  -0.37  -4.021301      7.356555 
1 1 1 7   8  36 o 120.090 3.4591 116.835 227.200 227.200 162.023  11.692  129.189  11.692  -0.64  -0.69  0.01  -0.10  13.67068       6.918219 
1 1 1 7   8  37 o 139.960 3.5125 136.414 307.900 307.900 186.315  13.888  208.793  13.888  0.10   -0.13  0.00  0.01   -8.030167      7.025030 
1 1 1 7   8  38 o 35.194  13.397 30.911  0.0000  0.0000  10.070   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   8  39 o 118.618 5.7534 114.145 0.0000  0.0000  142.695  13.649  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   8  40 o 44.857  15.364 40.895  0.0000  0.0000  21.714   16.608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   8  41 o 124.891 8.0438 121.727 0.0000  0.0000  161.498  20.092  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   8  42 o 127.548 9.0361 124.318 0.0000  0.0000  170.948  23.051  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   8  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   8  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   8  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   9  0  o 111.514 1.4096 94.574  157.800 157.800 116.017  4.4383  133.007  4.4383  -2.68  1.10   -1.60 1.57   -7.617775      2.819270 
1 1 1 7   9  1  o 141.132 1.5617 130.067 349.300 349.300 177.343  6.2041  222.346  6.2041  1.72   -0.32  -0.18 0.07   -15.94386      3.123344 
1 1 1 7   9  2  o 267.570 2.7133 259.612 63.500  63.500  654.202  20.474  781.052  20.474  1.81   3.62   0.37  -0.49  -23.70418      5.426521 
1 1 1 7   9  3  o 233.882 2.8569 225.976 325.400 325.400 545.343  18.899  549.161  18.899  0.03   -0.02  -0.01 0.03   -0.8162384     5.713778 
1 1 1 7   9  4  o 169.157 2.2749 159.792 181.800 181.800 294.028  10.881  278.518  10.881  -1.34  -0.04  -1.59 -0.10  4.584595       4.549756 
1 1 1 7   9  5  o 414.294 4.0575 404.249 90.800  90.800  1763.88  47.533  1672.63  47.533  -0.02  1.35   0.45  0.01   11.01251       8.115000 
1 1 1 7   9  6  o 114.256 2.3491 101.701 303.400 303.400 113.679  7.5404  148.661  7.5404  2.45   -3.72  0.64  1.48   -15.30856      4.698167 
1 1 1 7   9  7  o 73.902  1.4669 55.470  278.900 278.900 49.204   3.0543  60.323   3.0543  0.27   -1.75  0.83  0.27   -7.523300      2.933835 
1 1 1 7   9  8  f 161.675 1.9530 136.271 76.600  76.600  272.886  8.9244  250.265  8.9244  0.22   0.91   0.28  -0.14  6.995880       3.905939 
1 1 1 7   9  9  o 152.935 2.5161 131.962 273.300 273.300 271.693  10.786  199.105  10.786  0.23   -4.01  0.57  0.07   23.73177       5.032108 
1 1 1 7   9  10 o 501.406 5.2399 488.907 280.700 280.700 2551.90  74.306  2486.66  74.306  0.12   -0.63  0.37  0.15   6.505585       10.47971 
1 1 1 7   9  11 o 268.038 2.9041 262.655 292.400 292.400 750.604  22.001  687.943  22.001  1.54   -3.73  1.86  1.85   11.68896       5.808135 
1 1 1 7   9  12 o 135.904 2.2929 124.899 252.000 252.000 203.639  8.7812  166.843  8.7812  -0.59  -1.83  0.31  -0.22  13.53720       4.585892 
1 1 1 7   9  13 o 351.954 4.5978 343.481 345.100 345.100 1308.98  45.720  1174.87  45.720  2.02   -0.54  -0.36 0.21   19.05139       9.195573 
1 1 1 7   9  14 o 188.997 2.9780 176.265 98.500  98.500  382.079  15.892  333.734  15.892  -0.34  2.26   0.69  0.21   12.78976       5.956052 
1 1 1 7   9  15 f 425.497 5.3249 415.285 90.500  90.500  1889.97  64.046  1743.50  64.046  -0.02  2.31   0.65  0.01   17.21112       10.64989 
1 1 1 7   9  16 o 55.253  2.4757 49.788  250.400 250.400 29.112   3.8657  32.023   3.8657  -0.27  -0.77  1.01  -0.82  -2.634388      4.951317 
1 1 1 7   9  17 o 353.206 3.7664 344.426 148.400 148.400 1297.71  37.607  1202.84  37.607  -2.82  1.74   -0.59 1.18   13.43060       7.532797 
1 1 1 7   9  18 o 233.835 2.7510 225.393 322.700 322.700 570.351  18.183  524.917  18.183  1.35   -1.03  -0.12 0.44   9.714844       5.501990 
1 1 1 7   9  19 o 129.204 1.8391 123.531 190.900 190.900 188.606  6.6814  146.751  6.6814  -7.04  -1.35  -1.98 -0.79  16.19688       3.678205 
1 1 1 7   9  20 o 70.587  2.8422 59.750  91.800  91.800  37.941   5.5360  63.473   5.5360  -0.13  4.26   0.86  0.05   -18.08588      5.684350 
1 1 1 7   9  21 o 204.705 2.3409 199.378 54.000  54.000  419.065  13.554  419.924  13.554  0.01   0.02   0.05  -0.17  -0.2098389     4.681807 
1 1 1 7   9  22 o 58.372  2.6357 42.755  44.300  44.300  31.689   4.3429  36.652   4.3429  0.50   0.49   -0.01 -0.39  -4.251419      5.271343 
1 1 1 7   9  23 o 211.337 2.5233 206.343 343.600 343.600 456.815  15.081  437.821  15.081  0.86   -0.25  -0.46 0.30   4.493820       5.046697 
1 1 1 7   9  24 o 120.791 2.2361 114.096 150.800 150.800 151.524  7.6359  140.738  7.6359  -0.17  0.09   -0.01 0.02   4.464600       4.472294 
1 1 1 7   9  25 o 345.837 3.5076 336.860 354.600 354.600 1303.39  34.218  1100.80  34.218  4.53   -0.43  -0.49 0.09   29.28961       7.015175 
1 1 1 7   9  26 o 56.031  3.3254 4.9554  48.600  48.600  37.607   5.2019  25.914   5.2019  0.94   1.07   0.04  -0.36  10.43381       6.650796 
1 1 1 7   9  27 o 108.685 2.4064 102.052 227.700 227.700 117.163  7.3972  119.501  7.3972  -0.10  -0.11  0.02  -0.26  -1.075798      4.812819 
1 1 1 7   9  28 o 90.062  2.8616 85.367  69.800  69.800  103.466  7.1109  61.803   7.1109  1.38   3.76   0.38  -0.32  23.13016       5.723187 
1 1 1 7   9  29 o 56.386  4.1332 46.115  301.000 301.000 22.669   6.3473  42.808   6.3473  0.60   -0.99  0.05  0.09   -17.85878      8.266375 
1 1 1 7   9  30 o 153.867 2.5663 150.122 180.700 180.700 240.959  11.167  233.562  11.167  -0.32  -0.00  -0.27 -0.01  2.403778       5.132534 
1 1 1 7   9  31 o 116.830 3.0060 112.494 229.000 229.000 142.695  9.9266  131.193  9.9266  -0.36  -0.41  0.03  -0.23  4.922333       6.012025 
1 1 1 7   9  32 o 149.855 2.9502 145.550 50.700  50.700  222.633  12.504  227.930  12.504  0.24   0.29   0.17  -0.83  -1.767502      5.900323 
1 1 1 7   9  33 o 124.266 3.2333 120.469 258.900 258.900 160.878  11.358  149.376  11.358  -0.11  -0.55  0.28  -0.11  4.627785       6.466579 
1 1 1 7   9  34 o 103.749 3.4987 100.653 282.700 282.700 126.469  10.165  91.439   10.165  0.28   -1.23  0.11  0.05   16.88184       6.997374 
1 1 1 7   9  35 o 78.568  4.4144 74.794  75.100  75.100  80.129   9.5448  46.817   9.5448  0.16   0.60   0.02  -0.01  21.19897       8.828726 
1 1 1 7   9  36 o 75.510  7.5211 66.831  0.0000  0.0000  58.032   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   9  37 o 34.670  12.872 24.820  0.0000  0.0000  10.452   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   9  38 f 111.198 5.7081 107.987 0.0000  0.0000  125.371  12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   9  39 o 70.447  10.297 66.575  0.0000  0.0000  52.210   14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   9  40 o 68.812  13.094 65.918  0.0000  0.0000  52.974   17.372  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   9  41 o 104.237 8.7677 101.597 0.0000  0.0000  113.822  18.278  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   9  42 o 65.245  14.659 60.300  0.0000  0.0000  50.206   18.660  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   9  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   9  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   10 0  o 55.107  1.4238 34.190  200.400 200.400 35.745   2.1953  25.437   2.1953  -1.82  -0.68  -0.50 -0.43  9.353001       2.847522 
1 1 1 7   10 1  o 69.797  1.2349 40.809  155.500 155.500 51.972   2.4339  45.576   2.4339  -1.96  0.89   -2.11 2.43   4.581146       2.469771 
1 1 1 7   10 2  o 497.347 4.7845 483.117 176.600 176.600 2642.86  67.196  2317.43  67.196  -6.84  0.41   -1.59 0.19   32.71664       9.569095 
1 1 1 7   10 3  o 741.393 8.0443 722.848 125.300 125.300 5642.94  168.657 5402.22  168.657 -0.66  0.93   0.13  0.36   16.23431       16.08862 
1 1 1 7   10 4  o 258.918 2.9579 250.872 126.200 126.200 720.204  21.619  623.181  21.619  -1.91  2.61   0.20  0.63   18.73622       5.915763 
1 1 1 7   10 5  o 191.625 3.6190 175.365 5.7000  5.7000  369.528  19.615  365.614  19.615  0.16   0.02   -0.67 -0.14  1.021088       7.237955 
1 1 1 7   10 6  o 277.149 3.0420 269.759 26.600  26.600  815.032  23.814  723.688  23.814  2.15   1.07   -0.29 -0.39  16.47919       6.083948 
1 1 1 7   10 7  o 522.123 5.4033 509.665 143.600 143.600 2720.89  79.795  2744.71  79.795  -0.26  0.19   -0.26 0.83   -2.280518      10.80660 
1 1 1 7   10 8  o 305.217 3.3839 298.068 118.900 118.900 911.005  29.207  954.243  29.207  -0.56  1.01   0.36  0.57   -7.083160      6.767881 
1 1 1 7   10 9  o 109.725 1.7434 98.883  111.400 111.400 109.384  5.3928  132.005  5.3928  -0.58  1.47   0.29  0.27   -10.30811      3.486836 
1 1 1 7   10 10 o 519.416 5.1596 506.636 276.200 276.200 2768.43  75.786  2641.15  75.786  0.16   -1.47  0.57  0.13   12.25220       10.31925 
1 1 1 7   10 11 o 64.190  2.2574 48.215  289.800 289.800 31.832   4.0088  51.828   4.0088  1.00   -2.77  0.35  0.29   -15.57591      4.514888 
1 1 1 7   10 12 o 233.222 3.2379 224.833 25.600  25.600  576.125  21.333  513.845  21.333  0.53   0.25   -0.02 -0.03  13.35208       6.475822 
1 1 1 7   10 13 o 185.633 2.9699 179.857 119.100 119.100 372.200  15.558  318.701  15.558  -1.82  3.28   0.58  0.94   14.40979       5.939725 
1 1 1 7   10 14 o 306.314 4.0613 298.249 101.700 101.700 1005.50  35.125  877.025  35.125  -0.89  4.29   0.96  0.42   20.97089       8.122648 
1 1 1 7   10 15 o 146.586 2.1993 131.036 356.800 356.800 208.745  9.1153  221.392  9.1153  1.40   -0.08  -1.30 0.14   -4.313812      4.398504 
1 1 1 7   10 16 o 135.579 2.4415 125.577 308.200 308.200 174.909  9.3539  193.283  9.3539  1.08   -1.37  0.21  0.87   -6.776047      4.883079 
1 1 1 7   10 17 o 213.258 2.6351 207.867 241.700 241.700 464.689  15.892  445.982  15.892  -0.49  -0.91  0.44  -0.67  4.386200       5.270239 
1 1 1 7   10 18 o 78.223  1.8133 72.524  287.200 287.200 63.998   4.0088  58.510   4.0088  0.26   -0.85  0.58  0.39   3.508095       3.626561 
1 1 1 7   10 19 o 102.289 1.9072 96.100  335.100 335.100 125.944  5.4405  85.426   5.4405  6.84   -3.17  -1.04 1.23   19.80560       3.814305 
1 1 1 7   10 20 o 91.616  1.8759 77.889  304.400 304.400 97.071   4.8201  71.872   4.8201  3.24   -4.74  0.70  1.79   13.75214       3.751855 
1 1 1 7   10 21 o 127.411 2.3811 121.973 194.900 194.900 137.064  8.4949  190.180  8.4949  -6.89  -1.83  -1.34 -0.77  -20.84471      4.762110 
1 1 1 7   10 22 o 112.842 2.0655 106.679 189.600 189.600 133.962  6.5859  121.124  6.5859  -0.26  -0.04  -0.02 -0.01  5.688393       4.130911 
1 1 1 7   10 23 o 276.800 2.8773 269.720 264.800 264.800 758.765  22.526  776.996  22.526  -0.03  -0.32  0.15  -0.03  -3.293091      5.754677 
1 1 1 7   10 24 o 175.997 2.3725 170.783 132.300 132.300 350.486  11.740  272.409  11.740  -4.42  4.86   0.12  1.22   22.18120       4.745044 
1 1 1 7   10 25 o 162.497 2.2637 158.296 0.6000  0.6000  261.146  10.404  267.780  10.404  0.25   0.00   -0.21 -0.00  -2.041153      4.527496 
1 1 1 7   10 26 o 106.818 2.4034 103.138 100.700 100.700 120.265  7.2541  108.477  7.2541  -0.15  0.79   0.28  0.11   5.517723       4.806801 
1 1 1 7   10 27 o 129.117 2.5483 123.477 55.700  55.700  165.459  9.3062  168.609  9.3062  0.05   0.08   0.03  -0.08  -1.219742      5.096673 
1 1 1 7   10 28 o 124.401 2.2551 118.493 323.300 323.300 165.221  7.9222  145.081  7.9222  1.00   -0.75  -0.09 0.31   8.094627       4.510214 
1 1 1 7   10 29 o 106.520 2.8107 102.658 219.900 219.900 123.176  8.4472  104.707  8.4472  -0.43  -0.36  -0.01 -0.07  8.669373       5.621397 
1 1 1 7   10 30 o 139.333 2.8419 134.697 287.500 287.500 212.086  11.167  178.011  11.167  0.50   -1.59  0.28  0.20   12.22789       5.683791 
1 1 1 7   10 31 o 102.451 3.1623 95.437  186.600 186.600 106.711  9.1630  103.991  9.1630  -0.08  -0.01  -0.07 -0.02  1.327591       6.324598 
1 1 1 7   10 32 o 70.073  4.6658 66.667  155.300 155.300 44.622   9.2107  54.740   9.2107  -0.07  0.03   -0.00 0.00   -7.219215      9.331594 
1 1 1 7   10 33 o 94.323  3.4578 90.796  247.700 247.700 83.899   9.2107  95.257   9.2107  -0.05  -0.11  0.01  -0.01  -6.020950      6.915505 
1 1 1 7   10 34 o 72.452  6.7846 67.603  0.0000  0.0000  53.165   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   10 35 o 57.720  8.0616 47.898  0.0000  0.0000  34.027   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   10 36 o 91.721  6.3739 88.770  0.0000  0.0000  85.426   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   10 37 o 103.161 6.2916 99.763  0.0000  0.0000  108.238  12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   10 38 o 111.651 7.0100 108.823 0.0000  0.0000  127.710  15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   10 39 o 57.362  14.134 49.790  0.0000  0.0000  37.797   16.131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   10 40 o 37.465  14.188 29.266  0.0000  0.0000  13.172   14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   10 41 o 63.428  13.598 58.288  0.0000  0.0000  46.579   16.751  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   10 42 o 46.867  15.863 41.729  0.0000  0.0000  26.296   17.706  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   10 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   11 0  o 517.282 5.3364 504.400 145.800 145.800 2687.77  78.077  2677.27  78.077  -0.08  0.05   -0.13 0.31   1.014832       10.67281 
1 1 1 7   11 1  o 202.195 2.3157 194.287 303.300 303.300 361.319  13.172  459.678  13.172  4.46   -6.79  0.84  1.94   -24.32288      4.631475 
1 1 1 7   11 2  o 63.517  1.2102 48.672  184.900 184.900 53.546   2.0999  29.016   2.0999  -1.75  -0.15  -0.12 -0.02  19.30989       2.420455 
1 1 1 7   11 3  f 398.755 4.5403 389.915 182.600 182.600 1586.83  51.208  1599.19  51.208  -0.26  -0.01  -0.94 -0.09  -1.549866      9.080688 
1 1 1 7   11 4  o 177.273 2.8096 168.593 129.600 129.600 301.664  14.079  327.578  14.079  -0.71  0.86   0.09  0.49   -7.309097      5.619241 
1 1 1 7   11 5  o 176.598 2.1908 166.404 161.000 161.000 274.843  10.881  351.536  10.881  -13.18 4.55   -4.00 3.13   -21.71390      4.381630 
1 1 1 7   11 6  o 132.299 2.0606 124.071 352.600 352.600 204.498  7.6359  147.992  7.6359  6.27   -0.82  -1.00 0.26   21.35513       4.121293 
1 1 1 7   11 7  o 275.708 3.3231 266.637 292.200 292.200 765.542  25.914  756.570  25.914  0.07   -0.18  0.19  0.19   1.627106       6.646282 
1 1 1 7   11 8  o 112.805 1.7064 102.110 45.600  45.600  132.959  5.4405  121.744  5.4405  0.68   0.69   0.01  -0.40  4.971046       3.412840 
1 1 1 7   11 9  o 364.358 3.7988 354.627 24.500  24.500  1287.21  39.134  1372.88  39.134  2.53   1.15   -0.80 -0.92  -11.75558      7.597620 
1 1 1 7   11 10 o 128.602 2.5114 117.445 148.000 148.000 178.249  9.1153  153.242  9.1153  -1.54  0.96   -0.21 0.43   9.722771       5.022713 
1 1 1 7   11 11 o 114.013 2.8933 106.370 195.800 195.800 141.120  9.3062  119.596  9.3062  -2.24  -0.63  -0.82 -0.50  9.439095       5.786547 
1 1 1 7   11 12 o 178.514 2.9121 172.908 148.400 148.400 373.489  14.556  268.925  14.556  -7.22  4.45   -0.60 1.20   29.28712       5.824222 
1 1 1 7   11 13 o 182.728 3.0760 175.711 85.400  85.400  344.663  15.892  324.237  15.892  0.05   0.62   0.21  -0.03  5.589157       6.151976 
1 1 1 7   11 14 o 67.177  2.1631 53.695  296.600 296.600 37.129   4.0565  53.976   4.0565  1.18   -2.35  0.32  0.43   -12.53901      4.326183 
1 1 1 7   11 15 o 169.122 2.7035 163.692 37.500  37.500  315.074  12.885  259.046  12.885  2.61   2.00   -0.15 -0.56  16.56438       5.406904 
1 1 1 7   11 16 o 235.117 3.2591 229.085 151.700 151.700 509.550  21.619  600.130  21.619  -4.21  2.26   -0.62 0.93   -19.26285      6.518252 
1 1 1 7   11 17 o 201.398 2.4900 196.136 332.600 332.600 423.838  14.174  388.856  14.174  1.17   -0.61  -0.18 0.26   8.684708       4.979958 
1 1 1 7   11 18 o 167.305 2.2365 162.630 314.200 314.200 307.677  10.547  254.035  10.547  6.22   -6.40  0.11  3.87   16.03120       4.473041 
1 1 1 7   11 19 f 22.526  4.6075 9.3810  251.900 251.900 5.3928   3.1021  5.0110   3.1021  -0.00  -0.01  0.00  -0.00  0.6988811      9.214982 
1 1 1 7   11 20 o 130.742 2.0056 123.443 257.200 257.200 185.694  7.3972  157.108  7.3972  -0.32  -1.40  0.19  -0.09  10.93245       4.011220 
1 1 1 7   11 21 o 112.131 1.9116 107.234 299.400 299.400 107.952  6.0132  145.129  6.0132  2.02   -3.58  0.38  0.63   -16.57752      3.823233 
1 1 1 7   11 22 o 223.751 2.9185 218.809 335.300 335.300 495.853  18.469  507.784  18.469  0.75   -0.35  -1.06 1.24   -2.666153      5.837028 
1 1 1 7   11 23 o 319.425 3.1697 311.311 123.100 123.100 1094.46  28.587  954.577  28.587  -0.94  1.43   0.05  0.10   21.89548       6.339362 
1 1 1 7   11 24 o 128.978 2.2230 124.739 152.900 152.900 187.317  8.0654  147.086  8.0654  -3.02  1.54   -0.37 0.51   15.59624       4.446076 
1 1 1 7   11 25 o 106.921 2.4316 97.205  108.000 108.000 110.147  7.3495  118.976  7.3495  -0.22  0.68   0.35  0.25   -4.128708      4.863195 
1 1 1 7   11 26 o 86.316  2.9969 82.628  178.800 178.800 51.876   7.0154  101.652  7.0154  -3.60  0.07   -0.27 0.01   -28.83356      5.993886 
1 1 1 7   11 27 o 97.796  2.5770 92.423  292.500 292.500 111.388  7.0632  81.465   7.0632  0.83   -2.01  0.22  0.21   15.29868       5.154098 
1 1 1 7   11 28 o 181.211 2.6265 176.723 201.800 201.800 320.515  13.458  337.791  13.458  -0.72  -0.29  -0.33 -0.31  -4.766830      5.252899 
1 1 1 7   11 29 o 104.244 3.0376 100.044 293.200 293.200 98.693   8.9244  119.883  8.9244  0.14   -0.32  0.02  0.02   -10.16341      6.075222 
1 1 1 7   11 30 o 76.280  3.6084 67.619  115.700 115.700 69.868   7.6836  48.106   7.6836  -0.33  0.68   0.04  0.05   14.26464       7.216733 
1 1 1 7   11 31 o 199.417 2.7255 194.375 301.100 301.100 386.660  15.367  411.525  15.367  0.14   -0.22  0.01  0.03   -6.234238      5.450996 
1 1 1 7   11 32 o 50.273  7.7842 40.312  0.0000  0.0000  25.676   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   11 33 o 197.862 2.9763 192.849 117.200 117.200 388.617  16.656  398.448  16.656  -0.03  0.07   0.01  0.01   -2.484360      5.952650 
1 1 1 7   11 34 o 51.283  9.6601 45.007  0.0000  0.0000  27.966   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   11 35 o 106.302 3.7709 103.611 14.300  14.300  123.510  11.311  105.423  11.311  0.05   0.01   -0.00 -0.00  8.507545       7.541754 
1 1 1 7   11 36 o 40.373  11.759 26.748  0.0000  0.0000  17.706   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   11 37 o 103.561 7.4885 100.938 0.0000  0.0000  110.243  15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   11 38 o 93.312  8.4389 90.276  0.0000  0.0000  90.676   15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   11 39 o 41.915  14.697 37.040  0.0000  0.0000  19.090   15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   11 40 o 49.437  15.137 44.411  0.0000  0.0000  28.969   16.369  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   11 41 o 44.749  16.058 36.261  0.0000  0.0000  23.289   18.326  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   11 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   12 0  o 224.467 2.4280 218.801 162.800 162.800 502.439  15.415  505.971  15.415  -0.07  0.02   -0.09 0.06   -0.7866364     4.855950 
1 1 1 7   12 1  o 146.031 1.7815 137.912 70.800  70.800  225.353  7.3495  201.634  7.3495  0.66   1.89   0.51  -0.40  8.121201       3.562899 
1 1 1 7   12 2  o 123.918 1.4978 116.250 304.800 304.800 154.340  5.2496  152.860  5.2496  0.11   -0.16  0.38  1.02   0.5969467      2.995597 
1 1 1 7   12 3  o 331.182 3.7462 322.409 170.900 170.900 1062.19  35.077  1135.88  35.077  -2.32  0.37   -0.92 0.30   -11.12469      7.492500 
1 1 1 7   12 4  o 293.722 3.3746 286.186 356.200 356.200 902.796  28.014  826.056  28.014  1.85   -0.12  -0.38 0.05   13.06348       6.749117 
1 1 1 7   12 5  o 114.828 1.7438 110.028 320.900 320.900 148.661  5.6314  116.160  5.6314  5.61   -4.56  -0.56 2.70   14.15160       3.487633 
1 1 1 7   12 6  o 113.018 1.6927 106.098 115.500 115.500 140.118  5.3928  116.017  5.3928  -1.07  2.25   0.36  0.44   10.66228       3.385344 
1 1 1 7   12 7  o 347.210 3.8124 338.606 55.000  55.000  1158.65  37.416  1258.68  37.416  1.33   1.91   0.20  -0.54  -14.40475      7.624767 
1 1 1 7   12 8  f 55.778  1.9944 52.569  173.300 173.300 51.781   2.7680  15.701   2.7680  -16.68 1.97   -3.00 0.72   32.34217       3.988834 
1 1 1 7   12 9  o 332.754 4.8630 324.883 168.700 168.700 1122.14  45.767  1100.47  45.767  -0.55  0.11   -0.84 0.35   3.255707       9.725982 
1 1 1 7   12 10 o 50.069  3.7466 39.745  14.900  14.900  23.528   5.2974  26.773   5.2974  0.51   0.14   -0.50 -0.29  -3.240795      7.493124 
1 1 1 7   12 11 o 60.870  5.5726 56.305  273.900 273.900 14.556   7.7790  71.300   7.7790  0.37   -5.46  0.52  0.07   -46.98729      11.14516 
1 1 1 7   12 12 o 220.042 2.8557 215.105 180.300 180.300 458.962  17.753  511.554  17.753  -2.85  -0.02  -0.89 -0.01  -11.95045      5.711370 
1 1 1 7   12 13 o 101.810 2.2710 97.511  31.700  31.700  106.282  6.5382  101.271  6.5382  0.78   0.48   -0.79 -1.57  2.460983       4.542020 
1 1 1 7   12 14 o 74.076  2.4271 60.000  185.800 185.800 44.622   5.0110  66.336   5.0110  -5.62  -0.57  -1.95 -0.40  -14.65678      4.854202 
1 1 1 7   12 15 o 218.802 3.2776 213.578 115.600 115.600 474.139  20.283  485.640  20.283  -0.19  0.40   0.32  0.40   -2.628296      6.555164 
1 1 1 7   12 16 o 361.382 3.9175 352.208 308.200 308.200 1324.44  40.041  1296.57  40.041  0.12   -0.15  0.01  0.05   3.856140       7.834947 
1 1 1 7   12 17 o 177.586 2.3130 171.076 57.900  57.900  294.219  11.597  338.077  11.597  2.14   3.41   0.63  -1.31  -12.34854      4.626029 
1 1 1 7   12 18 o 181.134 2.3412 176.834 213.400 213.400 348.243  11.979  309.443  11.979  -1.71  -1.13  -0.20 -0.46  10.71024       4.682382 
1 1 1 7   12 19 o 98.217  2.0963 89.697  171.200 171.200 98.884   5.8223  94.303   5.8223  -0.32  0.05   -0.24 0.08   2.332344       4.192647 
1 1 1 7   12 20 o 148.035 2.0087 143.824 359.700 359.700 206.598  8.3994  232.559  8.3994  1.49   -0.01  -0.36 0.00   -8.768875      4.017389 
1 1 1 7   12 21 o 149.629 2.3662 145.750 265.600 265.600 201.777  9.9743  247.927  9.9743  -0.22  -2.83  0.47  -0.07  -15.42123      4.732437 
1 1 1 7   12 22 o 145.708 2.1133 141.808 132.800 132.800 230.984  8.6858  194.953  8.6858  -1.38  1.50   0.03  0.35   12.36432       4.226516 
1 1 1 7   12 23 o 223.831 2.8578 218.188 22.900  22.900  516.088  18.087  488.504  18.087  0.38   0.16   -0.05 -0.05  6.161911       5.715637 
1 1 1 7   12 24 o 120.881 2.3882 114.662 265.500 265.500 140.882  8.1608  151.954  8.1608  -0.05  -0.62  0.25  -0.04  -4.579727      4.776352 
1 1 1 7   12 25 f 191.406 2.4687 186.612 314.900 314.900 374.586  13.363  359.649  13.363  0.37   -0.38  0.00  0.27   3.902084       4.937332 
1 1 1 7   12 26 o 146.787 2.4156 142.219 206.500 206.500 190.610  9.9743  242.677  9.9743  -2.01  -1.00  -0.16 -0.21  -17.73552      4.831250 
1 1 1 7   12 27 o 82.623  2.6616 76.505  318.700 318.700 74.163   6.2041  62.948   6.2041  0.17   -0.15  -0.00 0.02   6.786964       5.323102 
1 1 1 7   12 28 o 113.169 2.7350 108.662 122.600 122.600 118.403  8.7335  138.877  8.7335  -0.43  0.68   0.06  0.13   -9.045586      5.469985 
1 1 1 7   12 29 o 213.427 2.8041 207.957 342.200 342.200 424.744  16.894  490.556  16.894  1.53   -0.49  -0.16 0.11   -15.41776      5.608230 
1 1 1 7   12 30 o 147.055 2.7612 143.105 249.900 249.900 235.757  11.454  199.153  11.454  -0.74  -2.02  0.41  -0.35  12.44585       5.522321 
1 1 1 7   12 31 o 31.714  9.6213 25.742  0.0000  0.0000  10.404   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   12 32 o 66.689  6.3333 61.456  0.0000  0.0000  45.052   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   12 33 o 143.013 3.2210 139.383 353.600 353.600 226.928  12.981  186.267  12.981  0.52   -0.06  -0.03 0.01   14.21577       6.442061 
1 1 1 7   12 34 o 82.116  5.4922 77.352  0.0000  0.0000  68.293   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   12 35 o 53.943  8.4048 42.650  0.0000  0.0000  30.066   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   12 36 o 106.267 5.8832 102.435 0.0000  0.0000  114.872  12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   12 37 o 67.553  10.208 64.087  0.0000  0.0000  48.535   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   12 38 o 72.750  9.9057 67.962  0.0000  0.0000  56.410   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   12 39 o 33.684  13.990 22.196  0.0000  0.0000  6.5382   15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   12 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   12 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   13 0  o 212.057 2.3643 206.353 22.800  22.800  466.264  14.174  434.194  14.174  0.94   0.40   -0.17 -0.17  7.561783       4.728606 
1 1 1 7   13 1  o 154.295 1.6923 148.400 31.800  31.800  266.157  7.3495  211.752  7.3495  4.31   2.67   -0.38 -0.77  17.63037       3.384697 
1 1 1 7   13 2  o 370.892 3.7532 361.592 94.900  94.900  1370.78  39.372  1386.77  39.372  -0.02  0.21   0.20  0.03   -2.155273      7.506453 
1 1 1 7   13 3  o 126.643 1.5608 122.901 154.900 154.900 135.536  5.5360  187.460  5.5360  -9.58  4.49   -1.69 2.03   -20.50007      3.121560 
1 1 1 7   13 4  o 263.058 3.0481 255.454 223.300 223.300 717.388  22.669  669.187  22.669  -1.41  -1.32  -0.04 -0.74  9.161743       6.096251 
1 1 1 7   13 5  o 156.143 2.1950 145.848 257.400 257.400 253.892  9.6880  234.325  9.6880  -0.18  -0.82  0.20  -0.09  6.265686       4.389940 
1 1 1 7   13 6  o 454.302 4.7887 442.726 335.400 335.400 2017.30  61.516  2128.49  61.516  1.34   -0.61  -0.29 0.33   -12.23819      9.577421 
1 1 1 7   13 7  o 121.901 3.1188 117.891 167.400 167.400 158.158  10.738  139.879  10.738  -2.56  0.57   -1.91 0.90   7.497169       6.237528 
1 1 1 7   13 8  o 123.196 3.4510 117.795 259.900 259.900 131.003  11.931  174.861  11.931  -0.56  -3.12  0.58  -0.21  -17.80030      6.901921 
1 1 1 7   13 9  o 233.480 5.1120 227.368 343.700 343.700 509.789  33.693  588.056  33.693  1.72   -0.51  -0.33 0.21   -16.76109      10.22392 
1 1 1 7   13 10 o 153.626 4.8161 147.581 13.700  13.700  286.583  20.617  192.471  20.617  4.68   1.14   -0.67 -0.35  30.63014       9.632214 
1 1 1 7   13 11 o 253.641 4.3580 247.449 161.000 161.000 632.678  31.259  659.499  31.259  -0.52  0.18   -0.23 0.18   -5.287201      8.715960 
1 1 1 7   13 12 o 157.305 3.4763 150.812 165.300 165.300 241.293  15.463  255.038  15.463  -0.63  0.17   -0.38 0.21   -4.368744      6.952645 
1 1 1 7   13 13 f 210.423 3.1494 204.703 161.300 161.300 396.587  18.660  493.658  18.660  -4.16  1.41   -0.53 0.40   -23.06564      6.298894 
1 1 1 7   13 14 o 114.783 2.4885 111.174 213.000 213.000 140.929  8.0654  123.271  8.0654  -1.06  -0.69  -0.16 -0.36  7.691879       4.976951 
1 1 1 7   13 15 o 157.467 2.2511 153.505 58.700  58.700  240.148  10.022  256.565  10.022  0.21   0.35   0.04  -0.08  -5.212875      4.502275 
1 1 1 7   13 16 o 146.518 2.1207 142.113 38.900  38.900  188.033  8.7335  243.631  8.7335  4.11   3.32   -0.21 -0.97  -18.97333      4.241470 
1 1 1 7   13 17 o 136.544 2.0435 127.258 190.300 190.300 201.348  7.8745  172.523  7.8745  -1.82  -0.33  -0.36 -0.13  10.55533       4.087030 
1 1 1 7   13 18 o 115.428 2.1644 109.140 253.700 253.700 138.018  7.0632  128.903  7.0632  -0.12  -0.43  0.14  -0.09  3.948479       4.328753 
1 1 1 7   13 19 o 140.786 2.8408 136.167 97.600  97.600  202.493  11.311  194.905  11.311  -0.05  0.36   0.28  0.08   2.694931       5.681595 
1 1 1 7   13 20 f 97.177  2.1053 90.061  92.300  92.300  101.700  5.7746  87.669   5.7746  -0.04  1.08   0.29  0.02   7.219284       4.210617 
1 1 1 7   13 21 o 64.429  2.9082 59.045  65.900  65.900  59.130   5.0110  27.155   5.0110  2.39   5.36   0.63  -0.70  24.81428       5.816336 
1 1 1 7   13 22 o 124.388 2.1978 120.107 291.100 291.100 152.144  7.7313  157.776  7.7313  0.18   -0.47  0.49  0.44   -2.263649      4.395535 
1 1 1 7   13 23 o 110.144 2.3904 106.096 186.600 186.600 105.900  7.3972  138.257  7.3972  -1.75  -0.20  -0.20 -0.05  -14.68849      4.780713 
1 1 1 7   13 24 o 120.916 2.9893 117.748 278.500 278.500 171.998  10.118  123.271  10.118  0.07   -0.48  0.01  0.00   20.14886       5.978647 
1 1 1 7   13 25 o 154.665 2.3571 151.048 269.900 269.900 246.495  10.308  232.989  10.308  -0.00  -1.09  0.99  -0.00  4.366196       4.714283 
1 1 1 7   13 26 o 61.265  3.5271 52.848  127.800 127.800 36.318   6.1087  39.134   6.1087  -0.18  0.24   0.10  0.38   -2.298004      7.054266 
1 1 1 7   13 27 f 89.349  5.3146 82.645  0.0000  0.0000  80.320   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   13 28 o 66.309  3.6238 50.843  160.200 160.200 40.470   6.7768  48.201   6.7768  -0.33  0.12   -0.07 0.05   -5.829781      7.247692 
1 1 1 7   13 29 o 73.709  3.7650 69.531  157.500 157.500 66.193   7.7313  44.383   7.7313  -0.99  0.41   -0.09 0.09   14.79459       7.529902 
1 1 1 7   13 30 o 79.655  3.9611 74.755  96.700  96.700  64.189   8.9244  63.950   8.9244  -0.00  0.01   0.08  0.02   0.1497879      7.922262 
1 1 1 7   13 31 o 77.327  4.0264 73.584  69.600  69.600  78.649   8.5426  44.670   8.5426  0.68   1.84   0.16  -0.14  21.97147       8.052702 
1 1 1 7   13 32 o 73.407  5.6561 69.511  0.0000  0.0000  54.596   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   13 33 o 95.714  2.9915 90.539  220.200 220.200 82.992   8.0654  102.177  8.0654  -1.02  -0.86  -0.05 -0.30  -10.02203      5.982985 
1 1 1 7   13 34 o 32.261  10.547 18.828  0.0000  0.0000  10.738   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   13 35 o 67.071  7.8626 63.660  0.0000  0.0000  46.579   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   13 36 o 130.494 6.1807 127.190 0.0000  0.0000  174.336  16.131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   13 37 o 30.869  12.861 23.320  0.0000  0.0000  4.7247   13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   13 38 o 37.106  14.066 30.079  0.0000  0.0000  13.458   14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   13 39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   13 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   14 0  o 32.628  2.4713 23.296  310.900 310.900 14.317   2.1953  7.5404   2.1953  1.15   -1.33  0.05  0.38   10.38492       4.942642 
1 1 1 7   14 1  o 95.904  1.3376 85.416  78.900  78.900  94.971   3.6270  89.101   3.6270  0.08   0.41   0.16  -0.06  3.060379       2.675247 
1 1 1 7   14 2  o 114.042 1.3792 109.168 69.500  69.500  120.074  4.4383  140.547  4.4383  1.14   3.06   0.94  -0.82  -8.976379      2.758361 
1 1 1 7   14 3  o 27.033  2.4868 10.158  226.400 226.400 9.1630   1.8612  5.6792   1.8612  -0.41  -0.43  0.01  -0.12  6.443741       4.973598 
1 1 1 7   14 4  o 141.416 2.0430 136.924 131.900 131.900 212.277  8.1608  188.415  8.1608  -1.12  1.24   0.05  0.46   8.436844       4.086024 
1 1 1 7   14 5  o 190.059 2.2031 185.383 251.300 251.300 376.782  11.836  346.763  11.836  -0.34  -1.00  0.17  -0.13  7.897125       4.406216 
1 1 1 7   14 6  o 298.829 5.9564 291.487 99.300  99.300  943.648  50.301  857.697  50.301  -0.27  1.67   0.58  0.19   14.38129       11.91288 
1 1 1 7   14 7  o 99.520  5.7628 94.334  71.800  71.800  76.549   15.844  126.087  15.844  0.33   0.99   0.06  -0.04  -24.88833      11.52563 
1 1 1 7   14 8  f 137.361 5.5717 132.984 101.600 101.600 208.745  21.571  172.284  21.571  -0.10  0.49   0.05  0.02   13.27199       11.14338 
1 1 1 7   14 9  o 249.735 6.2533 243.415 293.200 293.200 654.536  44.145  605.428  44.145  0.05   -0.12  0.01  0.01   9.832047       12.50655 
1 1 1 7   14 10 o 74.829  4.9428 58.629  0.0000  0.0000  56.171   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   14 11 o 130.479 5.3401 126.458 0.0000  0.0000  170.900  13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   14 12 o 45.066  6.5127 32.657  0.0000  0.0000  20.426   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   14 13 o 124.933 2.9391 118.859 41.000  41.000  170.375  10.356  143.124  10.356  0.67   0.58   -0.02 -0.11  10.90602       5.878235 
1 1 1 7   14 14 o 179.238 3.2385 174.705 63.700  63.700  318.940  16.417  325.574  16.417  0.02   0.05   0.01  -0.01  -1.850510      6.476904 
1 1 1 7   14 15 o 203.068 2.6105 197.971 200.500 200.500 429.469  14.985  397.255  14.985  -1.06  -0.39  -0.23 -0.20  7.931732       5.221056 
1 1 1 7   14 16 o 260.606 2.9135 253.826 321.900 321.900 629.862  21.428  733.805  21.428  2.15   -1.69  -0.08 0.31   -19.94257      5.826916 
1 1 1 7   14 17 o 332.290 3.4878 323.791 347.400 347.400 1044.68  32.739  1173.34  32.739  2.07   -0.46  -0.22 0.11   -19.36023      6.975619 
1 1 1 7   14 18 o 104.486 2.3763 99.506  95.800  95.800  115.206  7.0154  103.657  7.0154  -0.09  0.86   0.33  0.07   5.526672       4.752653 
1 1 1 7   14 19 o 118.912 2.3297 113.855 78.900  78.900  169.611  7.7313  116.160  7.7313  0.90   4.61   0.56  -0.23  22.47494       4.659473 
1 1 1 7   14 20 o 110.009 2.2720 105.643 216.800 216.800 115.492  7.0632  127.089  7.0632  -0.47  -0.35  -0.05 -0.16  -5.270920      4.543921 
1 1 1 7   14 21 o 225.538 2.7613 219.880 197.800 197.800 496.569  17.610  523.390  17.610  -0.59  -0.19  -0.14 -0.10  -5.946014      5.522594 
1 1 1 7   14 22 o 82.937  2.4834 77.062  97.700  97.700  66.336   5.8223  71.586   5.8223  -0.04  0.33   0.17  0.05   -3.164856      4.966753 
1 1 1 7   14 23 o 52.756  3.8234 46.495  96.500  96.500  21.714   5.5837  35.029   5.5837  -0.24  2.13   0.70  0.16   -12.61935      7.646715 
1 1 1 7   14 24 o 137.263 2.3612 133.773 261.400 261.400 195.430  9.1630  182.354  9.1630  -0.09  -0.57  0.22  -0.07  4.763275       4.722448 
1 1 1 7   14 25 o 62.960  3.5781 48.099  272.200 272.200 52.735   6.1564  28.778   6.1564  0.12   -2.97  0.56  0.04   19.02590       7.156116 
1 1 1 7   14 26 f 89.692  2.6149 86.501  234.700 234.700 80.415   6.6336  81.035   6.6336  -0.01  -0.02  0.02  -0.07  -0.3458633     5.229834 
1 1 1 7   14 27 f 112.883 2.7056 109.661 264.800 264.800 126.517  8.6381  129.380  8.6381  -0.01  -0.14  0.21  -0.04  -1.268326      5.411201 
1 1 1 7   14 28 o 110.449 4.7098 107.651 0.0000  0.0000  122.842  10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   14 29 o 110.045 2.8733 107.562 279.400 279.400 105.327  8.8767  139.497  8.8767  0.63   -3.80  1.08  0.37   -15.52572      5.746603 
1 1 1 7   14 30 o 80.333  3.5287 75.592  173.800 173.800 65.239   8.0176  65.143   8.0176  -0.00  0.00   -0.06 0.01   0.5941010E-01  7.057315 
1 1 1 7   14 31 o 20.604  9.0468 2.2831  0.0000  0.0000  -1.3840  7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   14 32 o 108.064 3.2955 103.387 241.500 241.500 121.362  10.070  114.776  10.070  -0.15  -0.27  0.10  -0.16  3.047234       6.591041 
1 1 1 7   14 33 o 51.661  7.6675 47.751  0.0000  0.0000  27.537   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   14 34 o 65.830  7.0683 60.551  0.0000  0.0000  44.670   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   14 35 o 61.579  11.548 57.146  0.0000  0.0000  42.379   13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   14 36 o 51.114  12.313 43.930  0.0000  0.0000  29.875   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   14 37 o 35.340  14.670 30.111  0.0000  0.0000  8.4949   17.038  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   14 38 f 103.540 8.0662 98.885  0.0000  0.0000  112.867  16.703  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   15 0  o 45.436  1.6403 33.129  94.400  94.400  22.812   2.0999  18.612   2.0999  -0.04  0.48   0.12  0.02   4.621609       3.280680 
1 1 1 7   15 1  o 135.981 1.6879 130.545 285.400 285.400 189.274  6.4905  180.874  6.4905  0.04   -0.14  0.02  0.01   3.088470       3.375727 
1 1 1 7   15 2  o 158.104 1.8386 153.661 210.100 210.100 286.679  8.1608  216.190  8.1608  -4.69  -2.72  -0.34 -0.60  22.29187       3.677201 
1 1 1 7   15 3  o 37.351  2.1718 28.175  312.900 312.900 14.890   2.2908  13.076   2.2908  0.45   -0.48  0.07  0.96   2.427692       4.343642 
1 1 1 7   15 4  o 101.384 3.9147 93.363  25.500  25.500  98.168   11.215  108.381  11.215  0.59   0.28   -0.25 -0.31  -5.036789      7.829333 
1 1 1 7   15 5  o 44.256  6.7240 31.926  119.300 119.300 8.9244   8.6858  32.739   8.6858  -0.25  0.44   0.01  0.02   -25.47542      13.44791 
1 1 1 7   15 6  o 26.571  9.1982 11.455  0.0000  0.0000  6.4428   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   15 7  o 142.598 5.7404 138.219 155.200 155.200 221.583  23.098  189.465  23.098  -0.73  0.34   -0.14 0.16   11.26180       11.48072 
1 1 1 7   15 8  o 194.620 5.7597 189.575 8.4000  8.4000  445.313  31.402  324.190  31.402  2.49   0.37   -0.26 -0.08  31.11806       11.51940 
1 1 1 7   15 9  o 66.779  5.7530 59.498  0.0000  0.0000  44.813   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   15 10 o 195.195 6.0112 190.601 343.500 343.500 400.119  33.168  370.387  33.168  0.81   -0.24  -0.46 0.30   7.616043       12.02231 
1 1 1 7   15 11 o 163.083 5.8528 158.953 0.0000  0.0000  267.303  19.090  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   15 12 o 127.538 3.2342 122.217 115.500 115.500 151.810  11.645  174.909  11.645  -0.13  0.27   0.01  0.02   -9.055519      6.468353 
1 1 1 7   15 13 o 146.318 3.4868 142.450 60.600  60.600  227.119  14.413  202.923  14.413  0.21   0.37   0.03  -0.05  8.268311       6.973504 
1 1 1 7   15 14 f 168.140 3.4758 164.277 337.800 337.800 269.021  16.513  298.800  16.513  1.85   -0.75  -0.74 0.73   -8.855652      6.951503 
1 1 1 7   15 15 o 103.153 3.5563 99.061  136.700 136.700 133.102  10.165  83.374   10.165  -1.61  1.52   -0.01 0.18   24.10419       7.112671 
1 1 1 7   15 16 o 264.124 4.2103 257.480 151.900 151.900 712.091  31.450  690.949  31.450  -0.38  0.20   -0.16 0.25   4.002258       8.420506 
1 1 1 7   15 17 o 49.839  4.7764 44.751  239.800 239.800 26.010   6.7291  24.053   6.7291  -0.02  -0.03  0.00  -0.01  1.963013       9.552701 
1 1 1 7   15 18 o 167.292 2.4940 162.963 150.400 150.400 248.547  11.740  314.215  11.740  -1.98  1.13   -0.11 0.19   -19.62679      4.987972 
1 1 1 7   15 19 o 102.529 2.8516 99.362  317.800 317.800 112.390  8.2563  98.693   8.2563  0.67   -0.60  -0.03 0.33   6.679459       5.703110 
1 1 1 7   15 20 o 98.734  2.6360 93.013  133.000 133.000 91.439   7.3495  104.229  7.3495  -0.54  0.58   0.02  0.26   -6.477013      5.272015 
1 1 1 7   15 21 o 127.245 2.3906 124.183 147.700 147.700 140.691  8.5426  185.408  8.5426  -2.05  1.29   -0.13 0.27   -17.57135      4.781249 
1 1 1 7   15 22 o 58.191  3.2086 53.827  202.000 202.000 38.418   5.2496  29.875   5.2496  -0.32  -0.13  -0.03 -0.03  7.340134       6.417292 
1 1 1 7   15 23 o 105.542 2.6238 101.881 167.200 167.200 106.854  7.8267  116.781  7.8267  -0.15  0.03   -0.02 0.01   -4.702667      5.247627 
1 1 1 7   15 24 o 95.613  2.2942 91.788  297.700 297.700 91.105   6.2041  92.251   6.2041  0.02   -0.04  0.05  0.07   -0.5989685     4.588341 
1 1 1 7   15 25 o 43.421  5.0558 36.942  0.0000  0.0000  18.994   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   15 26 o 58.517  3.4370 50.855  240.500 240.500 32.261   5.6792  36.843   5.6792  -0.17  -0.29  0.09  -0.14  -3.914661      6.874074 
1 1 1 7   15 27 o 38.912  9.2588 32.992  0.0000  0.0000  16.226   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   15 28 o 47.032  5.3273 41.413  0.0000  0.0000  22.383   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   15 29 o 17.424  7.7185 11.523  0.0000  0.0000  -1.6226  5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   15 30 o 25.033  9.4647 10.723  0.0000  0.0000  4.9633   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   15 31 o 18.587  8.3671 8.7562  0.0000  0.0000  -2.8157  6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   15 32 o 39.579  9.2085 32.502  0.0000  0.0000  17.085   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   15 33 o 103.355 5.1716 100.713 0.0000  0.0000  108.763  10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   15 34 o 33.372  11.322 20.513  0.0000  0.0000  11.645   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   15 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   15 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   16 0  o 177.356 2.1316 172.133 260.500 260.500 323.426  10.690  306.627  10.690  -0.29  -1.75  1.71  -0.59  4.735916       4.263250 
1 1 1 7   16 1  o 102.084 1.7525 97.560  243.500 243.500 107.188  5.0588  101.461  5.0588  -0.29  -0.58  0.36  -0.48  2.804993       3.505046 
1 1 1 7   16 2  f 230.479 3.2545 225.229 248.700 248.700 585.383  21.142  482.777  21.142  -2.30  -5.89  1.12  -1.03  22.25946       6.509001 
1 1 1 7   16 3  o 92.214  4.0269 80.431  218.300 218.300 95.448   10.452  75.977   10.452  -0.74  -0.58  -0.04 -0.19  10.55769       8.053857 
1 1 1 7   16 4  o 201.755 4.9008 196.643 271.600 271.600 409.664  27.966  410.141  27.966  0.00   -0.01  0.14  0.01   -0.1182709     9.801579 
1 1 1 7   16 5  o 216.596 6.4559 211.110 0.0000  0.0000  471.991  27.966  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   16 6  o 175.080 5.9287 168.871 0.0000  0.0000  308.107  20.760  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   16 7  o 68.425  5.8587 60.291  0.0000  0.0000  47.056   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   16 8  o 107.061 5.3938 100.753 0.0000  0.0000  115.110  11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   16 9  o 45.962  9.3066 29.949  0.0000  0.0000  22.144   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   16 10 o 59.668  3.6213 50.822  91.400  91.400  30.639   6.0610  41.234   6.0610  -0.03  1.06   0.30  0.01   -8.878098      7.242601 
1 1 1 7   16 11 f 152.126 3.2249 147.043 89.100  89.100  270.500  13.745  196.766  13.745  0.04   2.28   0.17  -0.01  24.23438       6.449827 
1 1 1 7   16 12 o 126.015 3.2730 118.603 223.300 223.300 186.363  11.549  134.439  11.549  -1.90  -1.79  -0.02 -0.31  20.60223       6.545969 
1 1 1 7   16 13 o 84.834  3.3634 76.330  111.200 111.200 75.165   8.0654  69.343   8.0654  -0.10  0.27   0.10  0.09   3.431602       6.726744 
1 1 1 7   16 14 o 187.949 3.7475 183.083 184.000 184.000 373.680  19.901  336.550  19.901  -0.90  -0.06  -0.20 -0.03  9.877518       7.494957 
1 1 1 7   16 15 o 95.779  4.0069 91.460  70.500  70.500  68.627   10.547  119.358  10.547  0.59   1.68   0.09  -0.07  -26.48314      8.013750 
1 1 1 7   16 16 o 31.621  10.216 15.735  0.0000  0.0000  9.9266   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   16 17 o 183.763 3.8658 179.142 292.900 292.900 343.375  20.092  335.882  20.092  0.07   -0.17  0.14  0.15   2.038696       7.731552 
1 1 1 7   16 18 o 227.478 4.2376 221.715 347.100 347.100 562.476  27.203  481.727  27.203  1.37   -0.31  -0.16 0.08   17.74876       8.475192 
1 1 1 7   16 19 o 186.635 4.0871 181.909 35.400  35.400  407.134  21.380  298.848  21.380  1.80   1.28   -0.05 -0.15  29.01012       8.174232 
1 1 1 7   16 20 o 202.321 5.4843 197.197 0.0000  0.0000  412.384  22.192  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   16 21 o 95.557  2.8959 91.869  94.100  94.100  92.298   7.8267  91.153   7.8267  -0.00  0.07   0.25  0.04   0.5993118      5.791754 
1 1 1 7   16 22 o 67.419  2.9438 62.512  314.000 314.000 40.422   5.5837  51.256   5.5837  0.44   -0.45  0.00  0.12   -8.034416      5.887670 
1 1 1 7   16 23 o 158.162 2.7122 154.195 13.700  13.700  239.193  12.122  263.819  12.122  0.95   0.23   -0.25 -0.13  -7.784927      5.424349 
1 1 1 7   16 24 o 149.595 2.7646 145.914 333.100 333.100 217.335  11.692  232.846  11.692  0.50   -0.25  -0.13 0.17   -5.184113      5.529271 
1 1 1 7   16 25 o 39.481  5.0769 29.519  0.0000  0.0000  15.749   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   16 26 o 95.872  3.5224 91.408  258.600 258.600 88.910   9.5448  96.975   9.5448  -0.02  -0.09  0.01  -0.00  -4.206291      7.044858 
1 1 1 7   16 27 o 69.449  3.9169 61.281  0.0000  0.0000  48.583   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   16 28 o 41.061  6.2182 26.577  0.0000  0.0000  17.181   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   16 29 o 97.100  3.7845 94.036  0.0000  0.0000  95.066   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   16 30 o 81.453  8.6129 77.430  0.0000  0.0000  69.391   14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   16 31 o 53.249  17.413 48.080  0.0000  0.0000  34.982   21.333  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   16 32 o 28.050  12.349 17.793  0.0000  0.0000  -0.8590  13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   16 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   16 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   17 0  o 193.824 3.0518 188.887 218.000 218.000 401.789  16.703  352.633  16.703  -1.18  -0.92  -0.06 -0.24  12.68054       6.103532 
1 1 1 7   17 1  o 124.071 2.3827 117.437 211.200 211.200 162.930  8.3517  145.749  8.3517  -1.05  -0.64  -0.21 -0.39  6.923714       4.765377 
1 1 1 7   17 2  o 100.591 2.4527 93.431  138.600 138.600 107.952  6.9677  95.019   6.9677  -0.97  0.86   -0.07 0.58   6.428642       4.905497 
1 1 1 7   17 3  o 163.241 4.1045 159.110 209.500 209.500 225.449  18.756  314.024  18.756  -2.56  -1.44  -0.15 -0.25  -27.13046      8.209003 
1 1 1 7   17 4  o 62.474  7.9064 32.116  0.0000  0.0000  39.420   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   17 5  o 152.406 6.0279 147.805 0.0000  0.0000  233.609  18.374  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   17 6  o 210.170 6.8009 204.850 0.0000  0.0000  444.932  28.587  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   17 7  o 52.507  10.085 41.815  0.0000  0.0000  28.921   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   17 8  o 177.698 3.7430 173.148 134.400 134.400 305.911  18.803  328.867  18.803  -0.48  0.49   0.01  0.27   -6.459076      7.486034 
1 1 1 7   17 9  o 147.218 3.1296 143.632 199.100 199.100 222.537  13.029  212.515  13.029  -0.38  -0.13  -0.22 -0.17  3.403839       6.259110 
1 1 1 7   17 10 o 214.941 3.8364 209.148 288.400 288.400 510.123  23.242  420.926  23.242  1.00   -3.00  0.47  0.35   20.74902       7.672747 
1 1 1 7   17 11 o 134.027 3.3870 130.391 249.700 249.700 222.919  12.599  142.313  12.599  -0.56  -1.51  0.05  -0.04  30.07071       6.774055 
1 1 1 7   17 12 o 219.953 4.0279 214.454 229.500 229.500 495.662  25.055  478.004  25.055  -0.23  -0.27  0.03  -0.21  4.014038       8.055768 
1 1 1 7   17 13 o 188.363 3.7733 183.596 350.600 350.600 370.816  20.092  343.184  20.092  0.14   -0.02  -0.01 0.00   7.334839       7.546680 
1 1 1 7   17 14 o 102.242 4.2755 97.447  156.000 156.000 108.190  12.361  102.559  12.361  -0.23  0.10   -0.17 0.18   2.753990       8.550908 
1 1 1 7   17 15 o 110.855 3.6387 106.966 29.800  29.800  126.803  11.406  120.503  11.406  0.08   0.05   -0.01 -0.02  2.841377       7.277358 
1 1 1 7   17 16 o 75.706  6.0832 69.426  0.0000  0.0000  57.842   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   17 17 o 177.682 4.1452 173.178 6.6000  6.6000  349.722  20.760  288.922  20.760  0.62   0.07   -0.04 -0.01  17.10934       8.290462 
1 1 1 7   17 18 o 129.850 5.4946 126.561 0.0000  0.0000  170.041  14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   17 19 o 191.008 4.1250 186.172 350.500 350.500 396.253  22.239  341.991  22.239  0.03   -0.01  -0.00 0.00   14.20421       8.250075 
1 1 1 7   17 20 o 124.463 4.9272 121.311 0.0000  0.0000  156.201  12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   17 21 o 61.196  8.7733 56.252  0.0000  0.0000  38.513   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   17 22 o 68.369  6.2474 65.032  0.0000  0.0000  47.485   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   17 23 o 94.955  5.8301 89.862  0.0000  0.0000  91.487   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   17 24 o 61.543  4.1487 58.142  0.0000  0.0000  38.179   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   17 25 o 21.753  9.8945 13.769  0.0000  0.0000  -4.9633  9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   17 26 o 116.185 5.4426 113.244 0.0000  0.0000  137.159  12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   17 27 o 98.702  6.5517 96.204  0.0000  0.0000  99.982   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   17 28 o 123.590 5.6957 120.460 0.0000  0.0000  155.962  14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   17 29 o 34.911  12.414 29.395  0.0000  0.0000  12.408   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   17 30 o 130.591 7.4003 127.283 0.0000  0.0000  177.295  19.328  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   17 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   17 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   18 0  o 191.958 3.5607 187.199 175.600 175.600 378.929  19.328  361.749  19.328  -0.48  0.04   -0.26 0.04   4.475113       7.121315 
1 1 1 7   18 1  o 162.008 2.6540 157.626 111.200 111.200 288.110  12.122  239.384  12.122  -0.95  2.45   0.39  0.36   15.03822       5.307908 
1 1 1 7   18 2  o 202.801 4.4635 197.665 139.100 139.100 450.515  25.532  379.979  25.532  -0.06  0.05   -0.00 0.00   17.39044       8.926949 
1 1 1 7   18 3  o 196.252 4.6347 191.354 258.900 258.900 360.889  25.676  417.013  25.676  -0.21  -1.08  0.17  -0.07  -14.29881      9.269467 
1 1 1 7   18 4  o 249.766 7.6717 243.444 0.0000  0.0000  631.294  38.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   18 5  o 143.607 6.3142 139.971 0.0000  0.0000  207.934  18.135  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   18 6  o 92.352  3.4700 88.843  206.300 206.300 76.263   9.0199  95.734   9.0199  -1.10  -0.54  -0.19 -0.24  -10.54191      6.939993 
1 1 1 7   18 7  o 127.402 3.6223 124.260 257.700 257.700 189.656  12.933  138.782  12.933  -0.64  -2.92  0.48  -0.22  19.96593       7.244700 
1 1 1 7   18 8  o 27.386  8.7412 13.839  0.0000  0.0000  7.4927   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   18 9  o 138.182 3.6877 134.885 59.300  59.300  191.230  14.413  193.092  14.413  0.04   0.07   0.17  -0.31  -0.6734772     7.375341 
1 1 1 7   18 10 o 96.587  3.4730 92.491  243.900 243.900 126.707  9.1153  65.859   9.1153  -2.09  -4.27  0.31  -0.40  31.49918       6.946077 
1 1 1 7   18 11 o 152.065 3.6545 148.174 98.500  98.500  257.710  15.653  209.222  15.653  -0.20  1.32   0.16  0.05   15.94310       7.309016 
1 1 1 7   18 12 f 87.288  4.4434 83.149  143.900 143.900 103.561  10.547  54.310   10.547  -1.36  0.99   -0.03 0.10   28.21186       8.886889 
1 1 1 7   18 13 o 64.365  6.3766 53.936  0.0000  0.0000  41.902   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   18 14 o 104.317 3.5377 101.128 98.300  98.300  120.026  10.404  99.696   10.404  -0.19  1.30   0.40  0.12   9.744568       7.075318 
1 1 1 7   18 15 o 98.652  3.7461 96.114  356.400 356.400 109.384  10.404  87.621   10.404  0.68   -0.04  -0.09 0.01   11.02972       7.492177 
1 1 1 7   18 16 o 57.628  7.8673 46.868  0.0000  0.0000  33.932   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   18 17 o 215.478 5.5702 210.020 0.0000  0.0000  469.653  24.005  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   18 18 o 123.163 5.0373 119.578 0.0000  0.0000  153.242  12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   18 19 o 44.493  8.7865 36.480  0.0000  0.0000  21.094   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   18 20 o 18.601  8.7770 9.8297  0.0000  0.0000  -9.4016  8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   18 21 o 154.605 5.4946 150.690 0.0000  0.0000  242.581  16.990  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   18 22 o 94.525  6.4878 92.062  0.0000  0.0000  91.201   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   18 23 o 35.932  12.076 31.050  0.0000  0.0000  13.506   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   18 24 o 26.233  11.676 20.659  0.0000  0.0000  -2.7680  12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   18 25 o 163.895 5.4452 159.745 0.0000  0.0000  273.745  17.849  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   18 26 o 36.288  14.051 32.218  0.0000  0.0000  11.836   14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   18 27 f 56.309  11.501 50.950  0.0000  0.0000  35.602   12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   18 28 o 29.566  13.157 24.740  0.0000  0.0000  -1.5749  15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   18 29 o 59.172  13.960 53.828  0.0000  0.0000  41.663   16.274  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   18 30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   19 0  o 115.470 2.7919 112.645 261.100 261.100 129.953  9.1153  137.923  9.1153  -0.06  -0.41  0.25  -0.08  -3.451073      5.583808 
1 1 1 7   19 1  o 209.084 3.1635 203.800 287.800 287.800 436.532  18.708  442.641  18.708  0.02   -0.05  0.03  0.02   -1.460815      6.326983 
1 1 1 7   19 2  o 30.527  3.6739 22.571  0.0000  0.0000  9.3539   2.2430  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   19 3  o 160.475 4.9367 156.411 0.0000  0.0000  259.285  15.844  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   19 4  o 75.455  5.1548 70.270  0.0000  0.0000  57.364   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   19 5  o 148.852 4.7451 145.082 0.0000  0.0000  223.015  14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   19 6  o 69.021  4.0415 63.383  59.300  59.300  37.654   7.7313  59.798   7.7313  0.75   1.26   0.11  -0.20  -16.04158      8.083078 
1 1 1 7   19 7  o 70.558  3.9997 65.469  203.400 203.400 53.499   7.9699  47.151   7.9699  -0.50  -0.22  -0.26 -0.28  4.497940       7.999364 
1 1 1 7   19 8  o 112.199 3.6604 109.384 234.600 234.600 135.441  11.597  118.785  11.597  -0.38  -0.54  0.06  -0.18  7.422409       7.320717 
1 1 1 7   19 9  o 82.539  5.6375 70.973  0.0000  0.0000  68.866   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   19 10 o 143.698 3.4094 140.056 225.900 225.900 196.432  13.840  220.294  13.840  -0.15  -0.15  0.00  -0.01  -8.302841      6.818895 
1 1 1 7   19 11 o 44.460  7.9631 36.337  0.0000  0.0000  20.808   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   19 12 o 40.362  9.2910 37.213  0.0000  0.0000  17.467   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   19 13 o 34.246  10.873 16.907  0.0000  0.0000  12.217   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   19 14 o 52.147  8.4197 45.873  0.0000  0.0000  28.014   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   19 15 o 37.880  10.607 25.272  0.0000  0.0000  15.510   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   19 16 o 98.917  5.5001 96.170  0.0000  0.0000  99.218   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   19 17 o 48.893  10.549 41.773  0.0000  0.0000  26.105   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   19 18 o 105.717 5.5978 103.040 0.0000  0.0000  113.488  11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   19 19 o 101.969 6.2715 99.387  0.0000  0.0000  106.234  12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   19 20 o 29.275  11.847 22.243  0.0000  0.0000  5.2019   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   19 21 o 90.344  6.9728 87.062  0.0000  0.0000  84.090   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   19 22 o 29.374  11.400 20.864  0.0000  0.0000  6.8723   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   19 23 o 114.694 6.7408 111.789 0.0000  0.0000  135.584  15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   19 24 o 138.562 6.5613 135.053 0.0000  0.0000  197.912  18.183  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   19 25 o 47.158  11.395 43.583  0.0000  0.0000  25.389   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   19 26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   19 27 o 68.320  9.7446 64.486  0.0000  0.0000  50.397   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 0  o 241.244 3.2642 235.125 28.700  28.700  624.470  22.239  550.736  22.239  0.61   0.33   -0.02 -0.04  15.28201       6.528394 
1 1 1 7   20 1  o 29.462  3.8877 13.228  0.0000  0.0000  8.7335   2.2908  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 2  o 28.831  3.3934 24.195  0.0000  0.0000  8.3517   1.9567  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 3  o 21.574  8.5052 18.021  0.0000  0.0000  2.8634   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 4  o 126.817 4.8357 123.605 0.0000  0.0000  162.405  12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 5  o 61.995  5.5811 57.525  0.0000  0.0000  38.943   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 6  o 37.297  8.5581 30.191  0.0000  0.0000  14.890   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 7  o 94.349  4.6789 91.960  0.0000  0.0000  89.864   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 8  o 111.721 4.8911 108.891 0.0000  0.0000  126.135  10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 9  o 59.153  6.4140 55.506  0.0000  0.0000  35.650   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 10 o 139.855 4.5726 136.314 0.0000  0.0000  197.578  12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 11 o 88.931  5.5811 85.997  0.0000  0.0000  80.320   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 12 f 31.819  11.200 28.126  0.0000  0.0000  9.7834   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 13 o 162.722 4.9272 158.604 0.0000  0.0000  268.066  16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 14 o 34.466  11.202 28.921  0.0000  0.0000  12.551   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 15 o 101.702 5.7014 99.127  0.0000  0.0000  105.470  11.597  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 16 f 117.940 5.7460 114.952 0.0000  0.0000  141.931  13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 17 o 58.282  9.0073 55.620  0.0000  0.0000  35.745   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 18 f 54.648  10.776 48.094  0.0000  0.0000  33.121   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 19 o 39.874  12.682 34.902  0.0000  0.0000  17.753   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 20 o 84.447  8.3358 80.043  0.0000  0.0000  74.831   14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 21 o 80.518  7.5275 74.972  0.0000  0.0000  67.720   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 22 o 38.056  13.904 33.529  0.0000  0.0000  15.319   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 23 o 76.353  7.9693 70.723  0.0000  0.0000  61.278   12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   20 24 o 34.301  12.633 23.954  0.0000  0.0000  12.026   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   21 0  o 34.469  8.3775 27.877  0.0000  0.0000  12.790   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   21 1  o 86.341  3.8139 82.527  0.0000  0.0000  75.118   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   21 2  o 206.407 7.2486 201.180 0.0000  0.0000  437.964  29.923  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   21 3  o 91.699  7.0000 89.376  0.0000  0.0000  86.333   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   21 4  o 144.902 4.5615 141.233 0.0000  0.0000  212.420  13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   21 5  o 115.722 5.2581 112.791 0.0000  0.0000  136.061  12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   21 6  o 39.180  9.8655 32.640  0.0000  0.0000  16.847   7.7313  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   21 7  o 94.795  5.2107 91.646  0.0000  0.0000  91.344   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   21 8  o 128.712 4.9685 125.453 0.0000  0.0000  168.180  12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   21 9  o 150.423 5.3459 146.615 0.0000  0.0000  230.269  16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   21 10 o 78.092  5.4696 75.505  0.0000  0.0000  62.137   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   21 11 o 80.746  5.4376 78.452  0.0000  0.0000  66.480   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   21 12 o 93.438  5.5417 91.052  0.0000  0.0000  89.149   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   21 13 o 127.138 5.1989 123.917 0.0000  0.0000  164.600  13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   21 14 o 85.283  6.4353 79.292  0.0000  0.0000  74.784   10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   21 15 o 59.144  8.5937 55.312  0.0000  0.0000  36.843   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   21 16 o 43.924  11.650 39.788  0.0000  0.0000  22.096   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   21 17 o 27.247  11.903 20.506  0.0000  0.0000  0.1909   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   21 18 o 47.183  13.324 43.590  0.0000  0.0000  26.248   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   21 19 o 57.724  12.013 53.953  0.0000  0.0000  38.275   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   21 20 o 27.095  11.678 ?       ?       ?       1.5749   11.502  ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   22 0  o 28.917  10.100 15.585  0.0000  0.0000  8.2563   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   22 1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   22 2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   22 3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   22 4  o 115.736 6.0822 112.804 0.0000  0.0000  137.350  14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   22 5  o 113.532 6.5996 110.657 0.0000  0.0000  132.816  14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   22 6  o 101.531 5.8990 98.890  0.0000  0.0000  105.661  11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   22 7  o 65.366  8.5423 61.940  0.0000  0.0000  45.052   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   22 8  o 32.773  12.066 27.959  0.0000  0.0000  10.499   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   22 9  o 94.797  7.8032 92.398  0.0000  0.0000  94.207   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   22 10 o 99.046  7.8057 94.798  0.0000  0.0000  102.845  15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   22 11 o 80.447  8.4240 77.534  0.0000  0.0000  68.341   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   22 12 o 79.923  8.0313 75.690  0.0000  0.0000  67.148   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   22 13 o 65.997  10.883 63.476  0.0000  0.0000  47.772   14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   22 14 o 32.296  13.312 27.837  0.0000  0.0000  7.0154   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 7   23 0  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   23 1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   23 2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 7   23 3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   0  0  o 63.706  2.3669 47.924  0.0000  0.0000  40.756   3.0066  40.756   3.0066  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  1  o 71.957  3.9379 19.273  0.0000  0.0000  52.258   5.6314  52.258   5.6314  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  2  o 55.652  2.8021 7.3276  0.0000  0.0000  31.212   3.1021  31.212   3.1021  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  3  o 120.515 3.9296 105.385 0.0000  0.0000  145.749  9.4494  145.749  9.4494  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  4  o 511.832 12.956 511.832 0.0000  0.0000  2634.89  132.434 2634.89  132.434 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  5  o 711.219 17.726 711.219 0.0000  0.0000  5106.43  251.792 5106.43  251.792 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  6  o 132.891 3.4347 10.378  0.0000  0.0000  177.009  9.1153  177.009  9.1153  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  7  o 201.539 4.5398 201.281 0.0000  0.0000  407.039  18.278  407.039  18.278  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  8  o 338.957 6.1926 338.957 0.0000  0.0000  1151.34  41.949  1151.34  41.949  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  9  o 374.745 6.9523 374.745 0.0000  0.0000  1407.48  52.067  1407.48  52.067  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  10 o 535.619 9.7057 535.619 0.0000  0.0000  2877.09  103.895 2877.09  103.895 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  11 o 540.133 9.6908 540.133 0.0000  0.0000  2924.82  104.611 2924.82  104.611 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  12 o 227.944 4.6208 227.936 0.0000  0.0000  520.383  21.046  520.383  21.046  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  13 o 365.228 7.0948 365.228 0.0000  0.0000  1336.27  51.781  1336.27  51.781  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  14 o 463.500 9.9256 463.500 0.0000  0.0000  2153.83  91.917  2153.83  91.917  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  15 o 45.499  3.6108 25.632  0.0000  0.0000  21.094   3.2452  21.094   3.2452  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  16 o 96.181  3.1833 93.381  0.0000  0.0000  92.823   6.1087  92.823   6.1087  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  17 o 179.581 4.1640 179.558 0.0000  0.0000  323.092  14.938  323.092  14.938  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  18 o 63.932  4.2560 43.952  0.0000  0.0000  41.424   5.3928  41.424   5.3928  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  19 o 440.422 9.5674 440.422 0.0000  0.0000  1944.99  84.185  1944.99  84.185  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  20 o 117.086 4.4569 25.159  0.0000  0.0000  137.732  10.404  137.732  10.404  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  21 o 226.688 5.7133 226.686 0.0000  0.0000  515.182  25.866  515.182  25.866  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  22 o 710.880 14.562 710.880 0.0000  0.0000  5083.19  206.836 5083.19  206.836 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  23 o 150.705 5.7979 149.206 0.0000  0.0000  228.312  17.419  228.312  17.419  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  24 o 282.889 5.7073 282.889 0.0000  0.0000  801.955  32.261  801.955  32.261  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  25 o 131.191 3.9366 131.190 0.0000  0.0000  172.666  10.308  172.666  10.308  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  26 o 82.766  4.7905 82.361  0.0000  0.0000  69.248   7.8745  69.248   7.8745  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  27 o 76.820  5.0774 44.186  0.0000  0.0000  59.846   7.7313  59.846   7.7313  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  28 o 41.077  10.851 17.133  0.0000  0.0000  20.092   7.6836  20.092   7.6836  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  29 o 416.926 8.3177 416.926 0.0000  0.0000  1746.94  69.295  1746.94  69.295  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  30 o 14.786  9.8737 2.1651  0.0000  0.0000  -1.9090  7.6836  -1.9090  7.6836  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  31 o 111.318 4.6693 111.301 0.0000  0.0000  124.751  10.356  124.751  10.356  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  32 o 30.411  14.688 17.194  0.0000  0.0000  13.840   10.308  13.840   10.308  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  33 f 112.901 5.4161 112.199 0.0000  0.0000  128.616  12.170  128.616  12.170  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  34 o 165.120 5.6214 165.120 0.0000  0.0000  274.223  18.517  274.223  18.517  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  35 o 116.604 6.0510 116.600 0.0000  0.0000  137.445  14.031  137.445  14.031  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  36 o 47.999  16.905 26.795  0.0000  0.0000  30.687   14.699  30.687   14.699  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  37 o 85.719  15.598 84.821  0.0000  0.0000  81.226   24.244  81.226   24.244  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  38 o 47.004  20.644 25.263  0.0000  0.0000  32.834   20.140  32.834   20.140  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  39 o 158.171 6.9688 158.171 0.0000  0.0000  253.176  21.953  253.176  21.953  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  40 o 37.227  21.041 27.325  0.0000  0.0000  20.665   23.719  20.665   23.719  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  41 o 67.796  19.050 67.481  0.0000  0.0000  57.842   22.335  57.842   22.335  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  42 o 43.282  21.887 43.132  0.0000  0.0000  30.543   23.289  30.543   23.289  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  43 o 47.196  23.538 45.550  0.0000  0.0000  37.320   26.773  37.320   26.773  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 8   0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   0  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   1  0  o 271.040 3.8088 263.707 115.200 115.200 819.279  29.064  656.254  29.064  -4.22  8.98   1.89  2.28   30.07410       7.617516 
1 1 1 8   1  1  o 344.397 4.3470 335.583 355.600 355.600 1222.17  42.331  1154.30  42.331  0.49   -0.04  -0.08 0.01   9.852539       8.694014 
1 1 1 8   1  2  o 246.776 3.3519 240.467 178.400 178.400 660.597  23.337  560.615  23.337  -7.05  0.20   -2.90 0.16   20.25763       6.703877 
1 1 1 8   1  3  o 107.291 1.7818 100.459 295.000 295.000 124.989  5.3928  105.709  5.3928  1.62   -3.46  1.84  2.19   8.985123       3.563518 
1 1 1 8   1  4  o 157.869 2.2368 149.860 74.400  74.400  200.871  9.8312  303.048  9.8312  3.32   11.87  2.19  -1.33  -32.36139      4.473508 
1 1 1 8   1  5  o 345.705 4.7658 332.033 302.800 302.800 1239.92  46.579  1156.50  46.579  1.32   -2.06  0.60  1.33   12.06543       9.531575 
1 1 1 8   1  6  f 113.755 1.6114 105.118 325.000 325.000 171.282  5.0110  93.444   5.0110  17.94  -12.55 -2.12 5.81   34.21294       3.222780 
1 1 1 8   1  7  o 195.854 2.2243 182.148 163.800 163.800 400.596  12.313  367.380  12.313  -1.14  0.33   -0.29 0.19   8.479782       4.448520 
1 1 1 8   1  8  o 194.201 2.1343 178.050 3.6000  3.6000  429.564  11.645  328.485  11.645  10.12  0.64   -2.45 -0.31  26.02451       4.268628 
1 1 1 8   1  9  o 312.161 2.9916 299.306 322.500 322.500 853.163  26.248  1105.53  26.248  18.92  -14.55 -1.85 6.96   -40.42227      5.983284 
1 1 1 8   1  10 o 165.303 1.7935 145.029 106.900 106.900 302.475  8.3517  245.636  8.3517  -1.69  5.55   1.41  0.95   17.19250       3.587097 
1 1 1 8   1  11 o 407.657 3.7401 393.938 123.800 123.800 1839.81  42.952  1495.77  42.952  -8.71  13.01  1.35  3.27   42.19757       7.480245 
1 1 1 8   1  12 o 476.646 4.3098 464.612 301.200 301.200 2200.99  58.080  2348.79  58.080  1.06   -1.76  0.25  0.47   -15.50436      8.619657 
1 1 1 8   1  13 o 540.242 5.3907 527.114 18.700  18.700  2927.59  82.372  2918.14  82.372  0.10   0.04   -0.52 -0.40  0.8745117      10.78141 
1 1 1 8   1  14 o 429.854 3.8784 418.708 126.200 126.200 1826.45  47.151  1871.88  47.151  -0.29  0.40   0.07  0.22   -5.284760      7.756809 
1 1 1 8   1  15 o 215.536 2.2298 207.796 135.500 135.500 405.798  13.506  527.542  13.506  -9.50  9.33   -0.07 3.70   -28.24213      4.459503 
1 1 1 8   1  16 o 99.519  1.6064 85.007  278.700 278.700 113.965  4.4861  85.187   4.4861  0.71   -4.64  1.62  0.51   14.45837       3.212812 
1 1 1 8   1  17 o 174.520 2.0267 168.698 264.500 264.500 332.303  9.9743  278.184  9.9743  -0.55  -5.63  2.31  -0.45  15.50511       4.053304 
1 1 1 8   1  18 o 708.822 8.5633 690.848 49.900  49.900  4958.91  171.663 5130.67  171.663 0.25   0.30   0.02  -0.09  -12.11578      17.12668 
1 1 1 8   1  19 o 178.315 2.5873 166.727 205.700 205.700 338.841  13.029  297.989  13.029  -0.96  -0.46  -0.11 -0.14  11.45491       5.174502 
1 1 1 8   1  20 o 245.823 3.0756 239.238 303.400 303.400 590.967  21.380  618.552  21.380  0.54   -0.82  0.28  0.65   -5.610626      6.151235 
1 1 1 8   1  21 o 261.579 3.2980 253.421 75.800  75.800  711.232  24.387  658.926  24.387  0.43   1.70   0.67  -0.36  9.998047       6.595967 
1 1 1 8   1  22 o 164.799 2.4808 145.526 292.000 292.000 256.422  11.549  287.490  11.549  0.86   -2.13  0.84  0.81   -9.426147      4.961531 
1 1 1 8   1  23 o 249.665 3.0218 243.817 263.800 263.800 606.430  21.333  641.602  21.333  -0.15  -1.40  0.65  -0.14  -7.043976      6.043697 
1 1 1 8   1  24 o 148.947 2.1524 141.511 260.400 260.400 221.631  9.0676  222.299  9.0676  -0.00  -0.01  0.03  -0.01  -0.2242737     4.304732 
1 1 1 8   1  25 o 366.064 3.5170 356.868 202.500 202.500 1352.60  36.413  1332.07  36.413  -0.19  -0.08  -0.08 -0.08  2.802979       7.033962 
1 1 1 8   1  26 o 371.319 3.6964 361.264 144.400 144.400 1288.07  38.752  1478.49  38.752  -4.71  3.37   -0.35 1.02   -25.64096      7.392796 
1 1 1 8   1  27 o 250.354 2.6963 243.874 84.500  84.500  614.543  19.090  640.696  19.090  0.08   0.80   0.34  -0.07  -5.223175      5.392606 
1 1 1 8   1  28 f 176.739 2.3213 170.588 148.900 148.900 300.089  11.597  325.621  11.597  -2.18  1.31   -0.75 1.41   -7.223190      4.642683 
1 1 1 8   1  29 o 226.876 2.6699 221.169 293.600 293.600 518.188  17.133  512.891  17.133  0.04   -0.09  0.07  0.08   1.167496       5.339891 
1 1 1 8   1  30 f 175.604 2.4021 171.037 182.900 182.900 309.538  11.931  308.059  11.931  -0.06  -0.00  -0.25 -0.03  0.4212341      4.804289 
1 1 1 8   1  31 o 136.717 2.4683 130.972 347.400 347.400 186.792  9.5448  187.651  9.5448  0.01   -0.00  -0.03 0.01   -0.3141632     4.936653 
1 1 1 8   1  32 o 110.571 3.1665 106.680 167.600 167.600 140.213  9.8312  106.186  9.8312  -4.29  0.95   -1.36 0.63   15.38712       6.332958 
1 1 1 8   1  33 o 135.228 2.8517 129.154 122.300 122.300 198.246  10.881  168.943  10.881  -0.13  0.20   0.00  0.01   10.83452       5.703434 
1 1 1 8   1  34 o 53.447  7.8577 41.466  0.0000  0.0000  28.825   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   1  35 o 96.572  3.7988 92.864  178.500 178.500 78.267   10.261  110.481  10.261  -1.19  0.03   -0.12 0.01   -16.67866      7.597567 
1 1 1 8   1  36 o 259.462 3.2985 252.891 2.2000  2.2000  698.872  24.196  652.722  24.196  1.26   0.05   -0.42 -0.03  8.893250       6.597031 
1 1 1 8   1  37 o 179.370 3.6895 174.787 355.400 355.400 372.725  18.565  277.420  18.565  1.22   -0.10  -0.05 0.01   26.56656       7.379002 
1 1 1 8   1  38 o 80.116  6.9695 74.994  0.0000  0.0000  64.857   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   1  39 o 62.147  9.9446 58.281  0.0000  0.0000  39.611   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   1  40 o 108.310 6.6094 104.774 0.0000  0.0000  118.833  14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   1  41 o 64.949  9.8462 59.613  0.0000  0.0000  43.668   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   1  42 o 51.324  15.259 42.967  0.0000  0.0000  29.637   16.799  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   1  43 o 80.617  10.212 78.152  0.0000  0.0000  68.341   16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   1  44 o 84.808  12.633 81.187  0.0000  0.0000  78.363   21.428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   1  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   2  0  o 188.472 2.3635 176.803 75.000  75.000  353.826  12.599  356.976  12.599  0.04   0.14   0.44  -0.26  -0.8356171     4.726968 
1 1 1 8   2  1  o 314.213 4.0902 302.257 46.700  46.700  1037.57  36.318  941.262  36.318  0.78   0.83   0.01  -0.16  15.32516       8.180323 
1 1 1 8   2  2  o 205.594 2.8590 193.237 129.900 129.900 400.978  16.608  445.647  16.608  -1.57  1.88   0.19  1.05   -10.86356      5.718012 
1 1 1 8   2  3  o 93.346  1.7091 82.770  321.900 321.900 112.247  4.3906  65.239   4.3906  7.28   -5.71  -0.50 2.04   25.17962       3.418245 
1 1 1 8   2  4  o 272.812 3.6677 261.777 341.900 341.900 751.797  28.300  738.817  28.300  0.25   -0.08  -0.27 0.19   2.379089       7.335447 
1 1 1 8   2  5  o 266.514 3.7712 256.388 114.100 114.100 651.147  28.348  774.323  28.348  -1.65  3.69   0.55  0.62   -23.10875      7.542485 
1 1 1 8   2  6  f 245.949 3.5197 239.342 116.900 116.900 669.807  24.387  544.961  24.387  -2.84  5.60   0.91  1.24   25.38054       7.039374 
1 1 1 8   2  7  o 181.780 2.0607 171.607 127.500 127.500 334.021  10.595  327.196  10.595  -0.33  0.43   0.35  1.29   1.877167       4.121426 
1 1 1 8   2  8  o 285.711 3.0486 277.902 315.600 315.600 731.944  24.530  906.853  24.530  8.90   -8.71  -0.08 3.48   -30.60941      6.097184 
1 1 1 8   2  9  o 466.895 4.2762 456.082 284.000 284.000 2128.78  56.458  2238.21  56.458  0.68   -2.74  1.54  0.82   -11.71902      8.552457 
1 1 1 8   2  10 o 198.861 1.9867 184.676 55.400  55.400  379.693  11.167  411.763  11.167  0.99   1.44   0.26  -0.69  -8.063553      3.973339 
1 1 1 8   2  11 o 349.530 3.2287 340.376 7.2000  7.2000  1293.61  31.880  1153.35  31.880  3.48   0.44   -0.65 -0.17  20.06427       6.457304 
1 1 1 8   2  12 o 256.338 3.2555 246.487 294.600 294.600 776.614  23.337  548.206  23.337  6.93   -15.10 2.02  2.35   44.55208       6.510957 
1 1 1 8   2  13 o 357.274 3.3083 349.198 315.600 315.600 1375.69  33.359  1182.22  33.359  5.79   -5.68  -0.04 2.03   27.07632       6.616582 
1 1 1 8   2  14 o 877.331 7.6937 855.194 148.400 148.400 7592.04  190.896 7848.27  190.896 -0.57  0.35   -0.07 0.13   -14.60278      15.38737 
1 1 1 8   2  15 o 306.777 2.9240 295.235 77.500  77.500  889.338  25.341  995.238  25.341  0.58   2.61   0.44  -0.21  -17.26001      5.848023 
1 1 1 8   2  16 o 307.441 3.0793 298.832 108.200 108.200 963.597  26.773  927.947  26.773  -0.28  0.85   0.44  0.33   5.797821       6.158600 
1 1 1 8   2  17 o 93.467  1.9318 72.115  1.4000  1.4000  86.094   5.1065  88.671   5.1065  0.42   0.01   -1.60 -0.08  -1.378632      3.863543 
1 1 1 8   2  18 o 481.180 5.0986 468.946 324.100 324.100 2315.48  69.391  2321.78  69.391  0.03   -0.02  -0.04 0.11   -0.6546021     10.19718 
1 1 1 8   2  19 o 233.139 3.3875 226.304 341.300 341.300 474.377  22.192  618.218  22.192  5.14   -1.74  -0.62 0.47   -30.84856      6.775062 
1 1 1 8   2  20 o 200.526 2.6674 185.719 173.900 173.900 400.930  15.129  403.698  15.129  -0.04  0.00   -0.06 0.01   -0.6902008     5.334728 
1 1 1 8   2  21 o 396.900 4.3246 386.722 270.400 270.400 1536.19  48.535  1619.90  48.535  0.01   -0.73  0.16  0.00   -10.54523      8.649222 
1 1 1 8   2  22 o 259.825 3.2701 249.264 32.100  32.100  712.902  24.005  639.550  24.005  1.99   1.25   -0.29 -0.60  14.11562       6.540186 
1 1 1 8   2  23 o 194.370 2.5125 187.766 182.900 182.900 354.494  13.792  402.362  13.792  -2.56  -0.13  -0.59 -0.06  -12.31343      5.025099 
1 1 1 8   2  24 o 119.576 2.2297 114.328 26.000  26.000  145.511  7.5404  140.643  7.5404  0.44   0.22   -0.45 -0.58  2.035446       4.459449 
1 1 1 8   2  25 o 56.014  2.6776 44.769  126.500 126.500 26.487   4.1997  36.748   4.1997  -1.53  2.06   0.34  1.10   -9.159058      5.355120 
1 1 1 8   2  26 o 179.127 2.4874 170.528 72.600  72.600  312.593  12.599  329.869  12.599  0.29   0.94   0.47  -0.33  -4.822311      4.974895 
1 1 1 8   2  27 o 311.864 3.0577 304.026 258.300 258.300 1001.30  26.964  947.514  26.964  -0.21  -1.03  0.23  -0.10  8.623169       6.115481 
1 1 1 8   2  28 o 152.045 2.2418 148.915 37.000  37.000  229.076  9.6403  233.800  9.6403  0.53   0.40   -0.63 -2.19  -1.553696      4.483515 
1 1 1 8   2  29 o 148.697 2.2921 143.661 309.300 309.300 220.962  9.6403  221.774  9.6403  0.05   -0.06  0.18  0.88   -0.2728119     4.584281 
1 1 1 8   2  30 o 143.551 2.3170 138.391 185.900 185.900 214.854  9.4016  198.007  9.4016  -1.55  -0.16  -0.94 -0.20  5.867813       4.633987 
1 1 1 8   2  31 o 160.826 2.5190 154.508 94.500  94.500  267.828  11.454  250.504  11.454  -0.08  1.07   0.57  0.09   5.385895       5.038027 
1 1 1 8   2  32 o 74.824  4.0598 57.791  236.000 236.000 54.978   8.5903  57.555   8.5903  -0.05  -0.08  0.03  -0.07  -1.722099      8.119692 
1 1 1 8   2  33 o 142.739 2.5213 138.202 163.600 163.600 192.042  10.165  216.572  10.165  -1.47  0.43   -0.39 0.25   -8.592651      5.042539 
1 1 1 8   2  34 o 86.718  3.6530 80.683  19.300  19.300  83.422   8.9244  67.959   8.9244  1.46   0.51   -0.51 -0.41  8.915497       7.305996 
1 1 1 8   2  35 o 26.754  10.997 14.272  0.0000  0.0000  2.4817   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   2  36 o 61.067  8.8700 47.524  0.0000  0.0000  37.797   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   2  37 o 70.276  9.1338 64.331  0.0000  0.0000  50.158   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   2  38 o 134.357 4.0212 130.617 162.500 162.500 221.440  15.033  146.036  15.033  -1.14  0.36   -0.04 0.03   28.06100       8.042458 
1 1 1 8   2  39 o 119.314 6.3598 115.443 0.0000  0.0000  143.888  15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   2  40 o 111.958 6.6285 109.124 0.0000  0.0000  127.041  14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   2  41 o 100.135 6.7915 97.599  0.0000  0.0000  101.986  13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   2  42 o 156.444 5.8113 152.484 0.0000  0.0000  248.308  18.183  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   2  43 o 43.350  15.255 39.580  0.0000  0.0000  19.758   16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   2  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   2  48 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   3  0  o 362.548 3.9805 352.843 43.200  43.200  1453.06  40.661  1186.85  40.661  8.93   8.39   -0.20 -3.18  36.71310       7.961003 
1 1 1 8   3  1  o 24.344  2.7272 16.436  314.100 314.100 9.1630   1.7181  3.5316   1.7181  1.66   -1.71  0.03  0.81   11.84037       5.454357 
1 1 1 8   3  2  o 179.218 2.6759 167.727 122.000 122.000 336.455  13.554  306.770  13.554  -0.88  1.40   0.35  0.71   8.281662       5.351896 
1 1 1 8   3  3  o 249.168 3.3400 238.465 275.700 275.700 643.559  23.528  600.083  23.528  0.08   -0.77  0.18  0.04   8.724365       6.680006 
1 1 1 8   3  4  o 284.646 4.0522 270.262 358.000 358.000 732.040  32.500  895.638  32.500  5.01   -0.18  -0.88 0.06   -28.73712      8.104489 
1 1 1 8   3  5  o 239.079 3.4486 227.248 119.500 119.500 606.812  23.289  538.948  23.289  -0.59  1.05   0.09  0.15   14.19273       6.897240 
1 1 1 8   3  6  o 354.827 4.8667 345.891 119.300 119.300 1220.88  48.822  1304.25  48.822  -0.30  0.53   0.05  0.08   -11.74857      9.733314 
1 1 1 8   3  7  o 607.517 6.8886 592.217 295.100 295.100 3646.88  118.356 3767.48  118.356 0.33   -0.70  0.23  0.27   -9.925537      13.77714 
1 1 1 8   3  8  o 196.230 2.2519 189.912 313.500 313.500 440.541  12.408  333.591  12.408  6.38   -6.73  0.10  1.94   27.25117       4.503759 
1 1 1 8   3  9  o 312.107 3.2719 303.807 121.900 121.900 1047.73  28.825  904.515  28.825  -1.71  2.75   0.20  0.40   22.94400       6.543888 
1 1 1 8   3  10 o 308.769 2.9850 300.547 282.400 282.400 986.982  26.057  921.361  26.057  0.58   -2.63  1.20  0.56   10.62619       5.969998 
1 1 1 8   3  11 f 343.189 3.4963 325.440 199.700 199.700 1152.68  33.932  1204.70  33.932  -0.79  -0.28  -0.23 -0.19  -7.578827      6.992600 
1 1 1 8   3  12 o 226.152 2.2840 210.766 232.900 232.900 529.021  14.604  494.422  14.604  -0.72  -0.95  0.11  -0.40  7.649734       4.568050 
1 1 1 8   3  13 o 185.698 2.2497 173.326 179.200 179.200 317.842  11.788  373.107  11.788  -3.92  0.05   -1.16 0.03   -14.88025      4.499449 
1 1 1 8   3  14 o 394.060 3.6670 383.664 339.100 339.100 1498.20  40.852  1610.64  40.852  1.69   -0.65  -0.30 0.27   -14.26657      7.334100 
1 1 1 8   3  15 o 394.827 3.7664 385.123 242.900 242.900 1610.54  42.045  1510.42  42.045  -0.44  -0.87  0.10  -0.13  12.67960       7.532847 
1 1 1 8   3  16 o 267.264 2.6716 260.227 326.700 326.700 690.663  20.187  738.912  20.187  1.27   -0.84  -0.24 0.54   -9.026459      5.343287 
1 1 1 8   3  17 o 291.311 3.3492 284.324 209.400 209.400 877.121  27.585  821.618  27.585  -1.75  -0.99  -0.57 -0.94  9.526428       6.698341 
1 1 1 8   3  18 o 198.448 2.5337 184.768 71.400  71.400  394.105  14.222  393.819  14.222  0.00   0.01   0.31  -0.23  0.7214355E-01  5.067479 
1 1 1 8   3  19 o 77.447  2.6036 28.263  181.600 181.600 49.490   5.6314  71.538   5.6314  -0.68  -0.02  -0.05 -0.00  -14.23453      5.207240 
1 1 1 8   3  20 o 249.414 2.9797 241.793 215.900 215.900 565.435  20.951  682.311  20.951  -4.69  -3.39  -0.43 -1.30  -23.43018      5.959424 
1 1 1 8   3  21 o 248.675 3.1196 241.383 198.200 198.200 530.740  21.762  713.857  21.762  -9.04  -2.97  -1.26 -0.93  -36.81857      6.239192 
1 1 1 8   3  22 o 361.213 4.0765 352.155 16.800  16.800  1367.49  41.615  1247.51  41.615  0.89   0.27   -0.08 -0.05  16.60773       8.153054 
1 1 1 8   3  23 o 126.423 2.1624 112.369 173.300 173.300 156.917  7.7313  162.930  7.7313  -0.14  0.02   -0.04 0.01   -2.378227      4.324839 
1 1 1 8   3  24 o 336.733 3.4411 327.042 47.600  47.600  1044.58  32.691  1230.42  32.691  4.87   5.33   0.12  -1.32  -27.59421      6.882113 
1 1 1 8   3  25 o 212.108 2.4313 206.805 17.700  17.700  398.114  14.508  505.684  14.508  10.93  3.49   -2.24 -1.59  -25.35741      4.862603 
1 1 1 8   3  26 o 170.269 2.6315 163.138 57.500  57.500  269.116  12.647  312.163  12.647  2.09   3.28   0.58  -1.24  -12.64091      5.262971 
1 1 1 8   3  27 o 127.033 2.0202 123.655 0.5000  0.5000  155.008  7.2541  168.132  7.2541  1.75   0.01   -1.34 -0.02  -5.165649      4.040357 
1 1 1 8   3  28 o 140.018 2.2173 134.811 184.900 184.900 195.191  8.7812  197.339  8.7812  -0.12  -0.01  -0.29 -0.05  -0.7669067     4.434656 
1 1 1 8   3  29 o 198.826 2.8481 193.518 227.000 227.000 368.907  15.988  424.172  15.988  -1.68  -1.80  0.04  -0.51  -13.89767      5.696251 
1 1 1 8   3  30 o 92.809  2.4541 85.760  230.900 230.900 74.640   6.3950  98.741   6.3950  -2.04  -2.51  0.18  -0.87  -12.98399      4.908250 
1 1 1 8   3  31 o 31.452  6.2667 20.683  20.000  20.000  11.120   5.8223  9.4016   5.8223  0.19   0.07   -0.28 -0.23  2.325527       12.53335 
1 1 1 8   3  32 f 133.565 2.6285 129.012 273.000 273.000 158.492  9.8789  200.250  9.8789  0.12   -2.40  0.36  0.04   -15.63229      5.256930 
1 1 1 8   3  33 o 143.045 2.8899 137.576 164.600 164.600 205.070  11.692  205.166  11.692  -0.00  0.00   -0.15 0.09   -0.3335571E-01 5.779836 
1 1 1 8   3  34 o 40.138  10.010 29.481  0.0000  0.0000  16.990   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   3  35 o 82.579  3.9445 76.989  227.300 227.300 80.511   9.1153  57.508   9.1153  -0.76  -0.83  0.01  -0.16  13.92787       7.889047 
1 1 1 8   3  36 o 74.742  4.6596 68.753  230.700 230.700 64.093   9.7834  49.013   9.7834  -0.23  -0.28  0.01  -0.04  10.08858       9.319251 
1 1 1 8   3  37 o 76.527  7.2652 69.855  0.0000  0.0000  59.178   11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   3  38 o 138.779 3.9075 133.831 60.000  60.000  183.213  15.319  205.023  15.319  0.32   0.56   0.09  -0.15  -7.857773      7.814928 
1 1 1 8   3  39 o 47.191  13.030 38.080  0.0000  0.0000  24.053   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   3  40 o 86.703  8.7519 78.324  0.0000  0.0000  77.074   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   3  41 o 119.782 6.6936 116.178 0.0000  0.0000  145.988  16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   3  42 o 27.269  12.534 21.503  0.0000  0.0000  -9.5448  15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   3  43 o 142.823 8.4874 139.208 0.0000  0.0000  211.227  24.244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   3  44 o 112.238 10.481 107.733 0.0000  0.0000  134.391  23.528  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   3  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   4  0  o 242.468 2.3452 233.577 195.300 195.300 582.091  16.083  594.499  16.083  -0.18  -0.05  -0.08 -0.05  -2.558762      4.690475 
1 1 1 8   4  1  o 110.641 1.5151 98.438  109.900 109.900 146.895  4.6770  100.221  4.6770  -1.83  5.06   0.70  0.58   21.09262       3.030127 
1 1 1 8   4  2  o 278.931 3.7326 271.577 272.700 272.700 789.738  29.446  768.787  29.446  0.02   -0.41  0.30  0.03   3.755585       7.465190 
1 1 1 8   4  3  o 107.805 1.6628 94.073  253.400 253.400 137.732  5.0110  96.594   5.0110  -1.71  -5.74  1.19  -0.78  19.07986       3.325681 
1 1 1 8   4  4  o 314.542 4.4659 306.380 131.800 131.800 951.284  39.706  1032.08  39.706  -0.55  0.62   0.01  0.13   -12.84357      8.931799 
1 1 1 8   4  5  o 373.203 5.0120 365.189 86.700  86.700  1345.10  52.878  1447.47  52.878  0.15   2.51   1.23  -0.14  -13.71484      10.02392 
1 1 1 8   4  6  o 377.676 6.3132 367.179 269.300 269.300 1323.58  67.291  1542.01  67.291  -0.03  -2.53  0.40  -0.01  -28.91812      12.62635 
1 1 1 8   4  7  o 228.463 2.4741 217.949 172.500 172.500 523.104  15.988  521.242  15.988  -0.03  0.00   -0.08 0.02   0.4073334      4.948249 
1 1 1 8   4  8  o 276.649 2.9338 269.443 113.400 113.400 775.135  22.955  756.427  22.955  -0.39  0.90   1.17  1.25   3.381134       5.867635 
1 1 1 8   4  9  o 333.186 3.4859 324.569 273.500 273.500 1070.31  32.834  1152.20  32.834  0.12   -2.02  0.64  0.08   -12.28964      6.971823 
1 1 1 8   4  10 o 462.139 5.1720 450.263 229.300 229.300 2210.01  67.577  2068.41  67.577  -0.66  -0.77  0.03  -0.17  15.31979       10.34409 
1 1 1 8   4  11 o 433.326 3.9797 422.197 168.100 168.100 1855.51  48.774  1902.95  48.774  -0.48  0.10   -0.20 0.09   -5.473663      7.959478 
1 1 1 8   4  12 o 336.297 3.1621 326.272 267.600 267.600 1244.21  29.971  1024.16  29.971  -0.35  -8.27  1.38  -0.12  32.71750       6.324143 
1 1 1 8   4  13 o 353.490 3.3548 343.806 301.200 301.200 1321.10  33.502  1181.41  33.502  1.70   -2.80  0.29  0.56   19.75848       6.709524 
1 1 1 8   4  14 o 158.709 2.3286 149.144 145.200 145.200 256.803  10.452  247.163  10.452  -0.09  0.06   -0.01 0.02   3.037094       4.657192 
1 1 1 8   4  15 o 187.860 2.0215 174.909 142.700 142.700 362.942  10.738  343.184  10.738  -0.13  0.10   -0.00 0.02   5.258636       4.042953 
1 1 1 8   4  16 o 358.765 3.4298 348.683 263.300 263.300 1202.07  34.743  1376.79  34.743  -0.53  -4.48  0.85  -0.20  -24.34988      6.859524 
1 1 1 8   4  17 o 125.119 2.1584 114.364 277.500 277.500 136.539  7.5881  178.011  7.5881  0.45   -3.43  0.77  0.21   -16.57314      4.316748 
1 1 1 8   4  18 o 256.721 3.0637 246.698 194.300 194.300 588.533  22.144  734.426  22.144  -3.58  -0.91  -0.34 -0.19  -28.41458      6.127381 
1 1 1 8   4  19 o 85.629  2.4664 69.694  97.200  97.200  77.838   5.9655  69.009   5.9655  -0.10  0.83   0.50  0.13   5.155342       4.932889 
1 1 1 8   4  20 o 391.553 4.4175 381.049 293.700 293.700 1562.72  48.917  1508.94  48.917  0.33   -0.75  0.32  0.35   6.868195       8.834994 
1 1 1 8   4  21 o 347.810 4.6682 338.805 354.500 354.500 1179.26  45.911  1245.41  45.911  0.77   -0.07  -0.23 0.04   -9.508850      9.336339 
1 1 1 8   4  22 o 189.615 2.5105 175.792 231.200 231.200 372.057  13.458  347.718  13.458  -0.99  -1.23  0.18  -0.82  6.418060       5.020940 
1 1 1 8   4  23 o 176.437 2.5546 169.698 220.500 220.500 322.853  12.742  300.423  12.742  -1.54  -1.31  -0.22 -1.41  6.356476       5.109238 
1 1 1 8   4  24 o 94.522  2.6102 71.198  184.100 184.100 108.381  6.8723  72.302   6.8723  -2.61  -0.19  -0.27 -0.04  19.08514       5.220378 
1 1 1 8   4  25 o 229.358 2.5019 223.954 284.600 284.600 540.666  16.226  512.652  16.226  0.39   -1.49  0.76  0.43   6.107056       5.003829 
1 1 1 8   4  26 o 97.048  2.1457 90.574  47.100  47.100  103.370  5.8701  85.569   5.8701  0.96   1.03   0.02  -0.28  9.171326       4.291393 
1 1 1 8   4  27 o 348.238 3.4597 339.833 12.200  12.200  1229.56  34.075  1202.27  34.075  0.88   0.19   -0.94 -0.42  3.919464       6.919345 
1 1 1 8   4  28 o 200.101 2.4709 194.941 241.400 241.400 394.105  13.983  407.850  13.983  -0.37  -0.67  0.37  -0.57  -3.434387      4.941833 
1 1 1 8   4  29 o 163.572 2.6780 158.961 239.700 239.700 247.211  12.361  289.685  12.361  -2.27  -3.89  0.92  -1.62  -12.98344      5.356006 
1 1 1 8   4  30 o 94.203  2.5660 82.764  301.000 301.000 82.849   6.8245  95.162   6.8245  0.55   -0.92  0.19  0.36   -6.535286      5.131918 
1 1 1 8   4  31 o 161.971 2.5861 155.598 113.700 113.700 276.656  11.836  249.406  11.836  -0.37  0.84   0.12  0.13   8.412170       5.172228 
1 1 1 8   4  32 o 156.645 2.8335 152.221 207.200 207.200 252.079  12.551  239.909  12.551  -0.51  -0.26  -0.21 -0.29  3.884445       5.667099 
1 1 1 8   4  33 o 161.915 2.9082 156.393 245.900 245.900 269.880  13.315  255.849  13.315  -0.47  -1.05  0.79  -0.89  4.332779       5.816422 
1 1 1 8   4  34 o 51.338  9.6510 44.838  0.0000  0.0000  27.585   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   4  35 o 121.455 3.4037 115.823 248.300 248.300 148.374  11.692  147.754  11.692  -0.02  -0.04  0.51  -0.48  0.2554092      6.807308 
1 1 1 8   4  36 o 51.312  9.2682 18.305  0.0000  0.0000  27.537   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   4  37 o 86.840  6.4299 80.876  0.0000  0.0000  76.072   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   4  38 o 61.715  9.1636 57.667  0.0000  0.0000  38.895   11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   4  39 o 236.367 3.4472 230.548 79.900  79.900  602.755  23.003  523.676  23.003  0.44   2.49   0.48  -0.17  16.72798       6.894441 
1 1 1 8   4  40 f 55.499  12.732 49.845  0.0000  0.0000  33.741   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   4  41 o 160.901 5.7690 156.827 0.0000  0.0000  262.483  18.565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   4  42 o 35.531  14.531 31.789  0.0000  0.0000  7.3495   16.417  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   4  43 o 69.764  14.629 66.536  0.0000  0.0000  55.599   19.758  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   4  44 o 52.989  17.236 37.558  0.0000  0.0000  33.789   20.903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   4  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   4  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   4  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   5  0  o 586.423 5.2416 570.327 176.500 176.500 3196.37  86.762  3705.30  86.762  -8.83  0.54   -1.62 0.20   -43.39270      10.48329 
1 1 1 8   5  1  o 307.971 3.4145 299.513 239.100 239.100 978.630  29.732  920.407  29.732  -1.27  -2.12  0.76  -1.41  9.452759       6.828950 
1 1 1 8   5  2  o 458.616 5.9310 446.918 37.900  37.900  2086.21  76.931  2131.26  76.931  0.34   0.27   -0.09 -0.36  -4.911652      11.86198 
1 1 1 8   5  3  o 439.366 4.3245 428.497 30.700  30.700  1835.90  53.690  2032.47  53.690  2.67   1.59   -0.28 -0.52  -22.37036      8.649097 
1 1 1 8   5  4  o 373.658 4.2086 365.930 351.900 351.900 1394.12  44.479  1401.56  44.479  0.24   -0.03  -1.62 0.47   -0.9962463     8.417148 
1 1 1 8   5  5  o 224.242 3.7913 217.531 281.500 281.500 469.748  24.005  537.994  24.005  0.60   -2.96  0.95  0.40   -15.21692      7.582693 
1 1 1 8   5  6  o 286.093 3.0937 277.911 296.600 296.600 776.137  25.007  862.899  25.007  1.16   -2.33  0.38  0.50   -15.16333      6.187350 
1 1 1 8   5  7  o 235.700 2.6161 226.572 260.600 260.600 524.535  17.419  587.865  17.419  -0.65  -3.92  1.54  -0.52  -13.43440      5.232207 
1 1 1 8   5  8  o 327.255 3.8671 319.240 130.900 130.900 1060.95  35.793  1082.62  35.793  -0.21  0.24   0.04  0.25   -3.310364      7.734188 
1 1 1 8   5  9  o 209.020 2.5795 199.818 331.300 331.300 467.123  15.224  407.945  15.224  1.71   -0.94  -0.19 0.29   14.15605       5.159087 
1 1 1 8   5  10 o 279.815 3.0669 272.273 92.000  92.000  740.010  24.244  827.870  24.244  -0.15  4.42   1.67  0.12   -15.69968      6.133784 
1 1 1 8   5  11 o 352.758 3.6954 341.636 328.500 328.500 1365.39  36.748  1130.63  36.748  6.76   -4.14  -0.66 1.28   33.27426       7.390716 
1 1 1 8   5  12 o 279.435 2.6813 265.423 209.800 209.800 794.654  21.189  767.737  21.189  -0.26  -0.15  -0.04 -0.06  4.816223       5.362571 
1 1 1 8   5  13 o 345.096 3.2921 336.642 13.200  13.200  1279.20  32.071  1107.15  32.071  4.91   1.15   -0.90 -0.45  24.92715       6.584182 
1 1 1 8   5  14 o 181.772 2.0018 176.473 100.600 100.600 393.246  10.165  273.173  10.165  -2.10  11.17  1.94  0.76   33.02870       4.003685 
1 1 1 8   5  15 o 268.294 3.5400 257.040 140.500 140.500 767.642  26.821  674.484  26.821  -1.59  1.31   -0.07 0.36   17.36102       7.079934 
1 1 1 8   5  16 o 97.950  1.8435 78.866  285.100 285.100 81.274   5.0588  111.865  5.0588  1.08   -4.03  1.05  0.61   -15.61574      3.686966 
1 1 1 8   5  17 o 379.135 4.2066 367.460 15.100  15.100  1305.35  44.956  1579.43  44.956  8.99   2.43   -1.80 -1.05  -36.14539      8.413188 
1 1 1 8   5  18 o 158.290 2.8569 127.595 109.700 109.700 248.404  12.790  253.033  12.790  -0.02  0.06   0.03  0.02   -1.462265      5.713705 
1 1 1 8   5  19 o 222.040 2.8895 215.142 227.800 227.800 514.179  18.135  472.993  18.135  -1.44  -1.59  0.12  -1.17  9.274429       5.779092 
1 1 1 8   5  20 o 136.913 2.5175 130.865 309.500 309.500 212.611  9.6880  164.075  9.6880  1.94   -2.35  0.11  0.58   17.72490       5.035068 
1 1 1 8   5  21 o 277.657 3.4864 269.754 340.600 340.600 876.548  27.203  673.959  27.203  6.99   -2.46  -0.63 0.51   36.48187       6.972727 
1 1 1 8   5  22 o 334.895 3.5687 326.539 308.500 308.500 1162.37  33.789  1084.67  33.789  0.77   -0.97  0.05  0.22   11.59988       7.137438 
1 1 1 8   5  23 o 179.777 2.1937 167.116 19.800  19.800  353.588  11.120  294.601  11.120  5.53   1.99   -1.22 -1.01  16.40556       4.387328 
1 1 1 8   5  24 o 90.611  2.0484 80.226  24.000  24.000  81.608   5.2496  82.706   5.2496  0.02   0.01   -0.01 -0.01  -0.6056900     4.096781 
1 1 1 8   5  25 o 22.338  5.5239 3.1586  87.500  87.500  6.5382   4.4861  1.6703   4.4861  0.02   0.58   0.30  -0.03  6.465229       11.04772 
1 1 1 8   5  26 o 204.886 2.4214 197.065 93.600  93.600  426.558  14.031  414.102  14.031  -0.02  0.33   0.16  0.02   3.039719       4.842758 
1 1 1 8   5  27 o 192.536 2.4494 187.493 116.000 116.000 397.112  13.315  346.143  13.315  -1.66  3.41   0.68  0.87   13.23627       4.898733 
1 1 1 8   5  28 o 91.707  2.3569 85.307  82.000  82.000  88.099   6.1087  80.415   6.1087  0.04   0.30   0.07  -0.02  4.189186       4.713769 
1 1 1 8   5  29 o 79.926  2.8711 70.316  12.100  12.100  63.998   6.4905  64.046   6.4905  0.00   0.00   -0.07 -0.03  -0.2985382E-01 5.742158 
1 1 1 8   5  30 o 43.688  5.7757 5.1343  53.700  53.700  19.710   6.8723  20.044   6.8723  0.01   0.02   0.04  -0.14  -0.3822899     11.55141 
1 1 1 8   5  31 f 163.111 2.6888 158.848 86.100  86.100  241.245  12.361  293.264  12.361  0.30   4.47   1.22  -0.17  -15.94598      5.377701 
1 1 1 8   5  32 o 178.193 2.5756 173.990 61.200  61.200  314.979  12.981  321.326  12.981  0.17   0.31   0.32  -0.51  -1.781021      5.151294 
1 1 1 8   5  33 o 194.983 3.0231 189.672 99.800  99.800  322.758  16.513  444.502  16.513  -0.98  5.68   0.56  0.20   -31.21916      6.046183 
1 1 1 8   5  34 o 122.542 3.4153 119.365 36.500  36.500  153.719  11.836  147.754  11.836  0.17   0.12   -0.04 -0.14  2.434067       6.830519 
1 1 1 8   5  35 o 147.444 3.0723 143.627 61.900  61.900  260.478  12.647  179.538  12.647  1.08   2.01   0.08  -0.11  27.44769       6.144591 
1 1 1 8   5  36 o 182.392 3.0500 176.951 53.900  53.900  384.895  15.606  286.488  15.606  3.49   4.78   0.29  -0.90  26.97681       6.100013 
1 1 1 8   5  37 o 208.858 3.1508 203.623 92.700  92.700  442.927  18.612  433.526  18.612  -0.02  0.32   0.40  0.04   2.250717       6.301672 
1 1 1 8   5  38 o 75.037  7.7275 70.636  0.0000  0.0000  57.221   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   5  39 o 79.488  7.0246 76.283  0.0000  0.0000  64.189   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   5  40 o 144.769 5.3240 141.104 0.0000  0.0000  211.847  15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   5  41 o 94.627  7.9686 90.617  0.0000  0.0000  92.012   15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   5  42 f 45.056  17.136 39.872  0.0000  0.0000  19.662   21.380  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   5  43 o 90.571  10.802 87.598  0.0000  0.0000  87.717   19.567  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   5  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   5  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   5  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   5  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   6  0  o 89.521  1.5106 75.061  27.300  27.300  65.239   3.7702  96.594   3.7702  7.00   3.61   -1.62 -2.28  -17.51254      3.021125 
1 1 1 8   6  1  o 699.805 6.2074 682.195 332.300 332.300 4715.90  122.794 5103.09  122.794 5.17   -2.71  -1.27 1.84   -27.66382      12.41480 
1 1 1 8   6  2  o 477.545 5.3229 465.786 6.0000  6.0000  2215.45  71.872  2353.51  71.872  2.11   0.22   -0.84 -0.18  -14.45575      10.64590 
1 1 1 8   6  3  o 355.616 3.5920 345.770 333.800 333.800 1247.08  36.127  1284.02  36.127  1.21   -0.60  -1.01 1.31   -5.193573      7.184088 
1 1 1 8   6  4  o 295.860 3.4480 287.881 210.900 210.900 831.592  28.825  921.266  28.825  -1.58  -0.95  -0.17 -0.31  -15.15472      6.896059 
1 1 1 8   6  5  o 215.129 2.5578 197.997 129.100 129.100 448.606  15.558  477.527  15.558  -0.70  0.86   0.10  0.48   -6.721725      5.115641 
1 1 1 8   6  6  o 168.318 2.1041 151.396 17.400  17.400  340.464  9.8789  231.510  9.8789  14.30  4.48   -2.84 -1.97  32.36560       4.208179 
1 1 1 8   6  7  o 175.989 2.1337 151.195 328.200 328.200 335.500  10.595  285.104  10.595  3.44   -2.13  -0.58 1.16   14.31812       4.267451 
1 1 1 8   6  8  o 303.324 3.4995 293.721 4.9000  4.9000  984.691  29.971  858.699  29.971  4.07   0.35   -0.91 -0.16  20.76849       6.999051 
1 1 1 8   6  9  o 189.180 2.2834 173.367 6.4000  6.4000  362.321  12.217  353.683  12.217  0.32   0.04   -0.33 -0.08  2.283020       4.566778 
1 1 1 8   6  10 o 278.593 2.9564 264.751 282.700 282.700 797.231  23.289  756.045  23.289  0.14   -0.63  0.15  0.07   7.391785       5.912719 
1 1 1 8   6  11 o 364.676 3.8033 355.402 75.400  75.400  1337.99  39.229  1323.91  39.229  0.02   0.06   0.02  -0.01  1.930267       7.606624 
1 1 1 8   6  12 o 374.399 4.2818 365.399 181.300 181.300 1426.76  45.338  1379.80  45.338  -0.78  -0.02  -0.50 -0.02  6.271454       8.563615 
1 1 1 8   6  13 o 246.221 2.5493 237.370 3.8000  3.8000  600.989  17.753  611.966  17.753  0.36   0.02   -0.53 -0.07  -2.228989      5.098626 
1 1 1 8   6  14 o 414.320 3.8442 401.651 153.900 153.900 1878.32  44.908  1564.87  44.908  -8.80  4.31   -1.17 1.50   37.82724       7.688367 
1 1 1 8   6  15 o 264.224 2.7331 256.873 199.000 199.000 778.427  20.330  622.847  20.330  -5.30  -1.83  -0.60 -0.47  29.44096       5.466157 
1 1 1 8   6  16 o 211.168 2.7106 202.546 157.300 157.300 465.787  16.178  426.940  16.178  -1.03  0.43   -0.22 0.22   9.198212       5.421290 
1 1 1 8   6  17 o 120.780 2.3181 106.724 143.700 143.700 128.616  7.8745  164.362  7.8745  -1.53  1.12   -0.09 0.30   -14.79765      4.636134 
1 1 1 8   6  18 o 263.209 3.1848 255.582 319.600 319.600 763.347  23.623  626.808  23.623  5.72   -4.87  -0.32 1.97   25.93735       6.369568 
1 1 1 8   6  19 o 400.447 7.0271 390.210 8.4000  8.4000  1828.31  79.079  1407.29  79.079  5.12   0.75   -0.58 -0.18  52.56903       14.05429 
1 1 1 8   6  20 o 229.933 2.9867 215.164 324.200 324.200 572.928  19.376  487.215  19.376  6.35   -4.57  -0.92 2.75   18.63858       5.973347 
1 1 1 8   6  21 o 364.015 3.8475 355.221 243.500 243.500 1311.74  39.611  1343.10  39.611  -0.37  -0.73  0.49  -0.65  -4.306763      7.694915 
1 1 1 8   6  22 o 121.955 2.0972 111.900 119.900 119.900 164.314  7.2063  134.105  7.2063  -0.99  1.72   0.15  0.26   12.38540       4.194483 
1 1 1 8   6  23 o 137.363 2.0664 131.433 147.200 147.200 216.047  7.9699  163.407  7.9699  -6.21  4.00   -0.72 1.60   19.16074       4.132756 
1 1 1 8   6  24 o 104.459 2.0723 93.770  137.300 137.300 127.853  6.0610  92.012   6.0610  -5.78  5.34   -0.20 2.47   17.15536       4.144543 
1 1 1 8   6  25 o 169.716 2.2382 165.908 215.800 215.800 299.469  10.738  277.420  10.738  -1.58  -1.14  -0.35 -1.06  6.495728       4.476319 
1 1 1 8   6  26 o 23.008  5.8643 10.588  165.900 165.900 6.5859   5.0588  1.6226   5.0588  -0.17  0.04   -0.03 0.02   6.042004       11.72865 
1 1 1 8   6  27 o 145.673 2.3065 139.721 99.900  99.900  203.686  9.4971  221.440  9.4971  -0.30  1.72   1.05  0.38   -6.093567      4.612980 
1 1 1 8   6  28 o 142.465 2.2629 134.595 114.100 114.100 197.244  9.1153  209.318  9.1153  -0.29  0.66   0.26  0.29   -4.237610      4.525776 
1 1 1 8   6  29 o 81.602  2.7951 75.814  321.900 321.900 70.727   6.4428  62.853   6.4428  0.48   -0.37  -0.06 0.25   4.824898       5.590136 
1 1 1 8   6  30 o 185.072 2.4525 180.364 308.800 308.800 345.570  12.838  340.702  12.838  0.04   -0.05  0.01  0.04   1.315109       4.905033 
1 1 1 8   6  31 o 103.220 2.9136 95.669  224.800 224.800 100.507  8.4949  113.297  8.4949  -0.34  -0.34  -0.00 -0.10  -6.195549      5.827296 
1 1 1 8   6  32 o 147.023 2.5829 142.968 75.100  75.100  222.442  10.738  210.797  10.738  0.12   0.45   0.18  -0.10  3.960144       5.165804 
1 1 1 8   6  33 o 177.477 2.9114 172.998 239.200 239.200 301.950  14.604  330.060  14.604  -0.25  -0.43  0.03  -0.06  -7.919174      5.822711 
1 1 1 8   6  34 o 154.950 3.1712 150.667 249.700 249.700 230.316  13.888  251.792  13.888  -0.23  -0.63  0.14  -0.12  -6.929916      6.342332 
1 1 1 8   6  35 f 125.466 3.5354 122.275 129.200 129.200 180.731  12.456  137.064  12.456  -0.44  0.54   0.01  0.04   17.40214       7.070870 
1 1 1 8   6  36 o 79.903  6.7194 74.804  0.0000  0.0000  64.475   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   6  37 o 97.247  6.4288 91.266  0.0000  0.0000  95.591   12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   6  38 o 114.171 6.2492 109.634 0.0000  0.0000  131.862  14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   6  39 f 39.583  14.552 28.463  0.0000  0.0000  14.365   15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   6  40 o 43.724  14.265 40.772  0.0000  0.0000  20.521   14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   6  41 o 45.632  17.185 41.077  0.0000  0.0000  20.474   21.333  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   6  42 o 44.260  16.718 36.053  0.0000  0.0000  19.328   20.235  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   6  43 o 44.655  16.055 36.334  0.0000  0.0000  21.762   18.326  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   6  44 o 57.721  17.010 54.013  0.0000  0.0000  41.234   20.951  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   6  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   6  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   7  0  o 782.867 7.8649 763.037 15.000  15.000  5743.54  173.859 6564.92  173.859 0.27   0.07   -0.00 -0.00  -52.45966      15.72987 
1 1 1 8   7  1  o 190.926 1.9565 182.888 344.200 344.200 340.273  10.547  389.763  10.547  3.82   -1.08  -1.24 0.76   -12.96045      3.912905 
1 1 1 8   7  2  o 210.127 2.5375 196.642 271.500 271.500 446.077  15.081  437.296  15.081  0.01   -0.21  0.18  0.01   2.089493       5.075086 
1 1 1 8   7  3  f 359.421 3.6900 350.820 177.800 177.800 1279.29  37.511  1306.21  37.511  -0.87  0.03   -1.36 0.10   -3.744415      7.380052 
1 1 1 8   7  4  o 340.061 3.4467 331.527 0.2000  0.2000  1215.58  33.121  1100.09  33.121  2.69   0.01   -0.59 -0.00  16.98108       6.893362 
1 1 1 8   7  5  o 343.120 3.7806 329.470 190.400 190.400 1046.83  36.509  1317.28  36.509  -14.96 -2.73  -3.62 -1.37  -39.41080      7.561160 
1 1 1 8   7  6  o 338.356 3.6802 330.579 208.800 208.800 1143.90  35.220  1147.43  35.220  -0.10  -0.05  -0.63 -0.98  -0.5218811     7.360473 
1 1 1 8   7  7  o 369.373 4.4881 359.979 200.400 200.400 1315.37  46.865  1417.26  46.865  -1.21  -0.45  -0.22 -0.19  -13.79242      8.976274 
1 1 1 8   7  8  o 300.024 3.2171 279.669 179.500 179.500 912.437  27.298  888.956  27.298  -0.30  0.00   -0.14 0.00   3.913086       6.434130 
1 1 1 8   7  9  o 412.763 4.3412 401.498 30.300  30.300  1622.00  50.635  1791.13  50.635  3.48   2.03   -0.62 -1.09  -20.48810      8.682384 
1 1 1 8   7  10 o 466.903 4.7760 454.636 196.200 196.200 2259.50  63.044  2107.30  63.044  -3.85  -1.12  -1.86 -1.18  16.29807       9.552059 
1 1 1 8   7  11 o 236.902 2.6871 193.813 34.500  34.500  537.182  17.992  586.243  17.992  2.41   1.65   -0.60 -1.55  -10.35460      5.374116 
1 1 1 8   7  12 o 475.501 4.8180 462.649 354.000 354.000 2177.08  64.762  2352.61  64.762  2.96   -0.31  -0.94 0.20   -18.45728      9.635983 
1 1 1 8   7  13 o 494.093 5.0935 481.626 17.400  17.400  2521.98  71.157  2369.74  71.157  0.63   0.20   -0.06 -0.04  15.40604       10.18709 
1 1 1 8   7  14 o 387.598 4.0933 378.439 41.600  41.600  1547.17  44.861  1461.60  44.861  1.29   1.14   -0.09 -0.73  11.03842       8.186563 
1 1 1 8   7  15 o 60.912  2.2278 45.557  194.500 194.500 32.834   3.8179  41.663   3.8179  -1.41  -0.36  -0.65 -0.36  -7.247265      4.455685 
1 1 1 8   7  16 o 278.682 3.3534 272.409 3.3000  3.3000  852.543  26.344  705.696  26.344  9.61   0.56   -3.30 -0.38  26.34674       6.706709 
1 1 1 8   7  17 o 447.695 4.8877 436.354 273.200 273.200 2093.51  61.850  1925.38  61.850  0.02   -0.40  0.02  0.00   18.77753       9.775342 
1 1 1 8   7  18 o 166.176 2.5335 160.570 347.200 347.200 312.593  11.836  242.295  11.836  8.74   -1.99  -2.26 1.08   21.15154       5.066944 
1 1 1 8   7  19 o 364.607 4.0923 355.155 167.500 167.500 1372.35  42.188  1291.94  42.188  -1.25  0.28   -0.30 0.14   11.02762       8.184622 
1 1 1 8   7  20 o 182.767 4.5167 176.848 175.300 175.300 380.838  23.194  291.928  23.194  -1.84  0.15   -0.16 0.03   24.32327       9.033315 
1 1 1 8   7  21 o 53.461  3.4625 30.750  318.700 318.700 25.007   5.2019  32.500   5.2019  0.80   -0.70  -0.06 0.45   -7.007645      6.924908 
1 1 1 8   7  22 o 218.887 2.4600 211.594 181.500 181.500 545.725  15.129  417.681  15.129  -14.35 -0.37  -3.26 -0.17  29.24887       4.920086 
1 1 1 8   7  23 o 154.858 2.1984 145.665 240.200 240.200 264.773  9.5925  216.476  9.5925  -0.32  -0.55  0.01  -0.02  15.59386       4.396795 
1 1 1 8   7  24 o 337.497 3.3979 329.186 210.500 210.500 1200.21  32.405  1085.01  32.405  -3.44  -2.02  -0.51 -0.91  17.06769       6.795773 
1 1 1 8   7  25 o 58.481  2.7700 48.844  315.200 315.200 46.722   4.3906  23.719   4.3906  2.29   -2.27  -0.00 0.41   19.66704       5.539943 
1 1 1 8   7  26 o 210.199 2.5545 204.725 153.900 153.900 423.026  15.176  462.446  15.176  -1.26  0.62   -0.20 0.26   -9.376846      5.109087 
1 1 1 8   7  27 o 289.892 3.0097 282.408 199.200 199.200 823.861  24.673  861.133  24.673  -0.94  -0.33  -0.33 -0.26  -6.428711      6.019444 
1 1 1 8   7  28 o 80.708  3.1681 70.127  31.100  31.100  85.140   7.0154  48.106   7.0154  4.08   2.46   -0.37 -0.70  22.94304       6.336193 
1 1 1 8   7  29 o 53.776  5.4404 48.135  64.500  64.500  49.442   7.2063  14.699   7.2063  0.89   1.87   0.10  -0.12  32.80301       10.88072 
1 1 1 8   7  30 o 110.463 2.5444 101.611 99.600  99.600  134.248  7.9222  110.815  7.9222  -0.18  1.06   0.14  0.05   10.60646       5.088789 
1 1 1 8   7  31 o 81.535  4.2751 71.902  194.500 194.500 76.693   9.7834  57.651   9.7834  -0.50  -0.13  -0.05 -0.03  11.67712       8.550176 
1 1 1 8   7  32 o 134.118 2.8328 129.990 200.000 200.000 210.368  10.642  152.622  10.642  -2.63  -0.95  -0.21 -0.18  21.52811       5.665534 
1 1 1 8   7  33 o 122.057 3.0794 115.623 228.300 228.300 187.269  10.404  115.874  10.404  -2.36  -2.65  0.03  -0.29  29.24667       6.158713 
1 1 1 8   7  34 o 80.527  4.2436 75.687  294.500 294.500 70.775   9.6403  59.989   9.6403  0.07   -0.15  0.01  0.01   6.696922       8.487112 
1 1 1 8   7  35 o 65.113  6.7430 58.650  0.0000  0.0000  42.808   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   7  36 o 30.176  11.817 19.015  0.0000  0.0000  5.9655   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   7  37 o 28.881  12.011 16.056  0.0000  0.0000  2.6248   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   7  38 o 63.642  11.521 56.110  0.0000  0.0000  43.524   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   7  39 o 91.357  7.6008 87.377  0.0000  0.0000  85.426   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   7  40 o 139.577 7.5906 136.042 0.0000  0.0000  199.868  21.189  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   7  41 o 50.284  14.979 46.976  0.0000  0.0000  28.778   16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   7  42 o 123.534 8.1321 120.405 0.0000  0.0000  158.778  20.092  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   7  43 o 139.178 9.4469 135.653 0.0000  0.0000  205.548  26.296  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   7  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   7  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   8  0  o 181.557 2.2119 164.536 313.000 313.000 332.780  11.358  326.671  11.358  0.08   -0.09  0.01  0.09   1.682297       4.423846 
1 1 1 8   8  1  o 346.393 4.2867 339.308 72.300  72.300  1212.38  41.997  1189.86  41.997  0.23   0.73   1.44  -1.03  3.251465       8.573342 
1 1 1 8   8  2  o 206.533 2.6762 186.945 349.400 349.400 456.385  15.606  398.066  15.606  2.78   -0.52  -0.78 0.30   14.11852       5.352314 
1 1 1 8   8  3  o 423.538 4.2213 411.884 223.800 223.800 1683.04  50.492  1911.83  50.492  -4.21  -4.04  -0.06 -1.47  -27.00928      8.442649 
1 1 1 8   8  4  o 393.893 3.9062 383.283 173.400 173.400 1474.44  43.477  1633.26  43.477  -3.18  0.37   -0.71 0.17   -20.16104      7.812493 
1 1 1 8   8  5  o 275.878 2.8685 268.653 112.900 112.900 760.626  22.383  762.249  22.383  -0.01  0.02   0.10  0.10   -0.2940979     5.736911 
1 1 1 8   8  6  o 218.703 2.6303 208.450 27.900  27.900  438.489  16.226  520.240  16.226  2.25   1.19   -0.21 -0.31  -18.69006      5.260620 
1 1 1 8   8  7  o 605.818 5.7920 589.976 204.700 204.700 3891.99  99.123  3467.87  99.123  -5.49  -2.53  -0.91 -1.07  35.00421       11.58406 
1 1 1 8   8  8  o 702.390 6.7634 684.015 20.100  20.100  4629.76  134.152 5272.37  134.152 5.54   2.03   -0.75 -0.64  -45.74414      13.52683 
1 1 1 8   8  9  o 337.466 3.6572 329.804 4.2000  4.2000  1058.38  34.839  1224.03  34.839  5.67   0.42   -1.43 -0.21  -24.54330      7.314384 
1 1 1 8   8  10 o 295.014 3.1935 284.681 235.900 235.900 907.187  26.630  835.315  26.630  -0.57  -0.84  0.06  -0.15  12.18121       6.386934 
1 1 1 8   8  11 f 350.401 3.6358 341.336 31.200  31.200  1243.07  36.032  1214.82  36.032  0.49   0.30   -0.25 -0.48  4.031464       7.271538 
1 1 1 8   8  12 o 260.534 2.9599 247.633 24.100  24.100  689.374  21.810  669.139  21.810  1.05   0.47   -1.32 -1.48  3.883362       5.919838 
1 1 1 8   8  13 o 178.615 2.1570 170.695 189.100 189.100 299.564  10.881  339.366  10.881  -4.06  -0.65  -2.36 -0.77  -11.14178      4.313926 
1 1 1 8   8  14 o 397.906 4.9173 387.700 55.100  55.100  1712.10  55.217  1465.89  55.217  3.15   4.51   0.41  -1.12  30.93802       9.834680 
1 1 1 8   8  15 o 514.266 6.3872 501.213 310.700 310.700 2784.46  92.823  2527.32  92.823  0.61   -0.71  0.01  0.08   25.00040       12.77435 
1 1 1 8   8  16 o 292.030 3.4979 280.749 137.200 137.200 890.293  28.873  818.229  28.873  -1.29  1.20   -0.03 0.40   12.33835       6.995862 
1 1 1 8   8  17 f 479.212 5.1998 467.137 223.100 223.100 2435.98  70.393  2174.26  70.393  -2.04  -1.91  -0.02 -0.36  27.30716       10.39958 
1 1 1 8   8  18 o 95.043  2.2780 90.808  48.800  48.800  76.024   6.0610  105.995  6.0610  4.37   5.00   0.30  -2.23  -15.76685      4.556079 
1 1 1 8   8  19 o 92.119  2.1027 83.903  5.6000  5.6000  73.734   5.4405  96.880   5.4405  1.95   0.19   -0.28 -0.06  -12.56325      4.205442 
1 1 1 8   8  20 o 427.927 4.4010 417.042 242.500 242.500 1934.31  53.212  1741.50  53.212  -1.99  -3.82  0.56  -0.81  22.52783       8.801959 
1 1 1 8   8  21 o 174.832 4.7294 167.416 107.700 107.700 311.543  23.385  302.093  23.385  -0.07  0.21   0.16  0.12   2.702423       9.458813 
1 1 1 8   8  22 o 208.087 2.3448 202.877 167.100 167.100 451.184  13.792  416.106  13.792  -0.66  0.15   -0.08 0.04   8.428513       4.689683 
1 1 1 8   8  23 o 65.948  2.4306 56.270  259.600 259.600 43.524   4.5338  43.572   4.5338  -0.00  -0.01  0.26  -0.10  -0.3617859E-01 4.861203 
1 1 1 8   8  24 o 109.928 2.1339 102.743 244.100 244.100 118.213  6.6336  123.748  6.6336  -0.36  -0.73  0.78  -0.99  -2.518005      4.267898 
1 1 1 8   8  25 o 58.934  2.8915 51.457  170.200 170.200 29.398   4.7724  40.661   4.7724  -1.08  0.19   -0.21 0.07   -9.555584      5.782912 
1 1 1 8   8  26 o 117.586 2.2995 113.575 32.700  32.700  166.605  7.5404  112.915  7.5404  5.41   3.47   -0.45 -0.98  22.82986       4.599087 
1 1 1 8   8  27 o 183.391 2.5216 178.669 303.100 303.100 345.952  13.076  328.008  13.076  0.28   -0.42  0.06  0.14   4.892365       5.043260 
1 1 1 8   8  28 o 159.165 2.2478 155.189 123.400 123.400 248.117  10.118  259.380  10.118  -0.16  0.25   0.04  0.09   -3.538101      4.495623 
1 1 1 8   8  29 o 135.874 2.4248 131.617 205.200 205.200 196.146  9.3062  174.050  9.3062  -1.15  -0.54  -0.22 -0.27  8.131165       4.849590 
1 1 1 8   8  30 o 172.251 2.7438 167.625 42.700  42.700  267.732  13.315  328.533  13.315  2.15   1.98   -0.04 -0.43  -17.64883      5.487516 
1 1 1 8   8  31 o 124.797 3.0453 118.601 204.800 204.800 164.600  10.738  148.040  10.738  -0.64  -0.30  -0.13 -0.15  6.634903       6.090643 
1 1 1 8   8  32 o 191.145 2.9575 186.301 197.500 197.500 372.964  15.988  359.983  15.988  -0.09  -0.03  -0.01 -0.01  3.395569       5.915009 
1 1 1 8   8  33 o 161.352 3.0645 157.252 164.600 164.600 255.896  13.983  266.634  13.983  -0.17  0.05   -0.05 0.03   -3.327469      6.128923 
1 1 1 8   8  34 o 42.931  10.788 28.702  0.0000  0.0000  19.615   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   8  35 o 59.827  8.6550 49.715  0.0000  0.0000  36.461   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   8  36 o 33.126  12.442 14.404  0.0000  0.0000  8.8767   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   8  37 o 23.910  11.002 12.567  0.0000  0.0000  -8.3517  12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   8  38 f 143.860 5.4571 140.216 0.0000  0.0000  209.413  15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   8  39 o 91.825  8.9394 88.141  0.0000  0.0000  87.287   16.417  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   8  40 o 139.676 7.4486 136.141 0.0000  0.0000  200.441  20.808  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   8  41 o 130.504 7.4601 127.199 0.0000  0.0000  176.006  19.471  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   8  42 o 108.090 9.5369 105.353 0.0000  0.0000  123.892  20.617  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   8  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   8  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   8  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   9  0  o 505.191 5.7845 492.091 37.500  37.500  2654.03  82.610  2461.56  82.610  1.46   1.12   -0.11 -0.42  19.04944       11.56901 
1 1 1 8   9  1  o 257.139 2.6561 248.808 85.100  85.100  709.800  19.281  614.829  19.281  0.28   3.27   0.64  -0.11  18.46683       5.312222 
1 1 1 8   9  2  o 197.172 2.3626 179.076 51.100  51.100  377.497  13.172  400.453  13.172  0.67   0.83   0.14  -0.63  -5.821121      4.725284 
1 1 1 8   9  3  o 290.141 3.4581 282.756 104.800 104.800 797.803  28.348  888.193  28.348  -0.53  2.00   0.39  0.22   -15.57684      6.916228 
1 1 1 8   9  4  o 293.671 3.2041 286.355 213.800 213.800 941.692  26.535  787.638  26.535  -6.01  -4.02  -0.70 -1.68  26.22888       6.408193 
1 1 1 8   9  5  o 319.966 3.4993 311.389 73.400  73.400  976.005  31.641  1074.27  31.641  0.62   2.07   0.43  -0.28  -15.35538      6.998546 
1 1 1 8   9  6  o 164.352 2.0331 156.045 342.900 342.900 264.821  9.4494  275.607  9.4494  0.52   -0.16  -0.40 0.27   -3.281265      4.066103 
1 1 1 8   9  7  o 322.211 3.3207 313.896 21.700  21.700  1014.85  30.257  1063.39  30.257  0.65   0.26   -0.15 -0.15  -7.531586      6.641406 
1 1 1 8   9  8  o 194.441 2.3084 187.020 59.300  59.300  383.606  12.695  372.868  12.695  0.26   0.44   0.32  -0.58  2.761215       4.616883 
1 1 1 8   9  9  o 109.905 2.2307 93.998  169.900 169.900 112.008  6.9200  130.000  6.9200  -0.21  0.04   -0.01 0.00   -8.185234      4.461459 
1 1 1 8   9  10 f 352.218 3.8780 343.396 220.000 220.000 1191.77  38.609  1293.51  38.609  -1.56  -1.31  -0.10 -0.56  -14.44388      7.755931 
1 1 1 8   9  11 o 588.067 5.8966 573.100 16.300  16.300  3511.92  98.073  3425.68  98.073  0.55   0.16   -0.25 -0.16  7.332275       11.79324 
1 1 1 8   9  12 o 355.565 3.8393 341.105 247.000 247.000 1247.60  38.609  1284.35  38.609  -0.17  -0.39  0.13  -0.14  -5.167450      7.678679 
1 1 1 8   9  13 o 195.986 2.4115 187.368 38.400  38.400  396.587  13.363  372.248  13.363  0.92   0.73   -0.11 -0.46  6.209427       4.823010 
1 1 1 8   9  14 o 257.724 3.4584 251.270 227.200 227.200 688.468  25.198  642.080  25.198  -0.42  -0.45  0.01  -0.09  8.999512       6.916724 
1 1 1 8   9  15 o 248.622 3.5526 242.107 201.100 201.100 649.620  24.960  589.106  24.960  -1.98  -0.76  -0.45 -0.41  12.16989       7.105186 
1 1 1 8   9  16 o 202.934 3.1633 197.240 268.400 268.400 436.007  18.135  389.333  18.135  -0.10  -3.47  1.60  -0.09  11.49986       6.326675 
1 1 1 8   9  17 o 210.417 2.8250 205.887 22.900  22.900  422.406  16.799  464.642  16.799  3.46   1.46   -1.52 -1.56  -10.03619      5.650073 
1 1 1 8   9  18 o 164.925 2.3637 155.489 108.400 108.400 266.539  11.024  277.993  11.024  -0.30  0.89   0.76  0.57   -3.472412      4.727370 
1 1 1 8   9  19 o 129.819 2.3545 122.051 125.200 125.200 176.722  8.6381  160.830  8.6381  -0.77  1.09   0.21  0.58   6.120865       4.708963 
1 1 1 8   9  20 o 160.111 2.2872 156.129 85.100  85.100  286.392  10.308  228.455  10.308  0.37   4.31   0.72  -0.12  18.09279       4.574423 
1 1 1 8   9  21 o 106.119 1.9401 101.295 57.600  57.600  148.804  5.6314  81.608   5.6314  8.52   13.44  1.21  -2.57  31.66033       3.880274 
1 1 1 8   9  22 o 325.932 4.0698 317.852 110.000 110.000 1090.73  37.511  1041.91  37.511  -0.45  1.23   0.56  0.47   7.489563       8.139627 
1 1 1 8   9  23 o 188.202 2.2932 182.796 358.000 358.000 404.700  12.122  307.868  12.122  7.24   -0.25  -1.07 0.08   25.72560       4.586458 
1 1 1 8   9  24 o 232.117 2.6751 226.312 214.700 214.700 541.573  17.562  537.994  17.562  -0.05  -0.04  -0.04 -0.11  0.7710114      5.350153 
1 1 1 8   9  25 o 205.402 2.6073 199.191 286.500 286.500 447.366  15.129  398.687  15.129  1.10   -3.73  1.37  0.89   11.84956       5.214571 
1 1 1 8   9  26 o 40.624  4.6113 31.282  283.200 283.200 16.990   5.2974  16.226   5.2974  0.02   -0.08  0.19  0.09   0.9398232      9.222572 
1 1 1 8   9  27 o 278.341 3.0068 271.147 253.700 253.700 781.005  23.671  772.605  23.671  -0.07  -0.23  0.36  -0.23  1.508850       6.013567 
1 1 1 8   9  28 o 152.244 2.6613 147.711 16.200  16.200  241.007  11.454  223.683  11.454  0.26   0.07   -0.03 -0.02  5.689484       5.322562 
1 1 1 8   9  29 o 23.240  9.3379 7.5065  0.0000  0.0000  2.5771   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   9  30 o 81.946  3.5390 71.570  292.900 292.900 59.798   8.1608  75.499   8.1608  0.29   -0.68  0.09  0.09   -9.580170      7.078084 
1 1 1 8   9  31 o 125.638 3.1895 122.524 284.000 284.000 146.847  11.311  170.423  11.311  0.22   -0.89  0.17  0.09   -9.382401      6.379092 
1 1 1 8   9  32 o 99.417  3.8500 93.898  330.900 330.900 89.769   10.786  109.479  10.786  0.34   -0.19  -0.02 0.03   -9.912834      7.700006 
1 1 1 8   9  33 o 60.123  8.4141 49.779  0.0000  0.0000  36.700   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   9  34 o 140.702 3.0850 136.761 328.700 328.700 209.270  12.265  188.844  12.265  0.15   -0.09  -0.01 0.01   7.258545       6.170033 
1 1 1 8   9  35 o 149.042 3.1393 145.271 169.200 169.200 235.375  13.220  211.704  13.220  -0.32  0.06   -0.03 0.01   7.941116       6.278507 
1 1 1 8   9  36 o 66.964  9.0154 63.197  0.0000  0.0000  46.101   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   9  37 o 121.643 5.0414 118.093 0.0000  0.0000  149.472  12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   9  38 o 51.146  13.276 44.504  0.0000  0.0000  29.207   13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   9  39 o 44.165  15.481 40.473  0.0000  0.0000  20.665   16.942  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   9  40 o 70.235  10.464 66.238  0.0000  0.0000  52.544   14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   9  41 o 98.661  10.158 95.617  0.0000  0.0000  103.895  20.044  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   9  42 o 60.891  14.623 55.997  0.0000  0.0000  43.858   17.610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   9  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   9  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   10 0  o 304.827 3.0256 294.259 214.800 214.800 980.921  26.057  880.127  26.057  -2.31  -1.61  -0.23 -0.62  16.53287       6.051188 
1 1 1 8   10 1  o 224.433 2.3684 215.863 127.600 127.600 510.934  15.033  496.951  15.033  -0.23  0.30   0.07  0.27   3.115204       4.736719 
1 1 1 8   10 2  o 165.827 1.9550 160.040 243.600 243.600 287.251  9.1630  263.151  9.1630  -1.12  -2.25  1.26  -1.67  7.266800       3.910031 
1 1 1 8   10 3  o 95.666  2.0680 80.822  164.500 164.500 76.740   5.5360  107.665  5.5360  -2.52  0.70   -0.40 0.24   -16.16315      4.135983 
1 1 1 8   10 4  o 357.023 4.1880 347.864 110.500 110.500 1248.41  42.284  1304.87  42.284  -0.16  0.42   0.08  0.07   -7.906708      8.376063 
1 1 1 8   10 5  o 296.497 3.3804 286.976 162.500 162.500 875.307  28.348  884.614  28.348  -0.23  0.07   -0.49 0.34   -1.569366      6.760726 
1 1 1 8   10 6  o 229.728 2.6148 221.599 92.500  92.500  531.551  16.990  524.583  16.990  -0.01  0.20   0.34  0.03   1.516541       5.229570 
1 1 1 8   10 7  o 219.823 2.6109 211.408 292.800 292.800 466.694  16.226  500.626  16.226  0.18   -0.43  0.05  0.05   -7.717987      5.221898 
1 1 1 8   10 8  f 218.217 2.4915 208.409 131.500 131.500 497.094  15.367  456.242  15.367  -0.75  0.85   0.04  0.29   9.360336       4.982980 
1 1 1 8   10 9  o 270.632 2.9463 258.309 121.800 121.800 774.896  22.526  692.286  22.526  -1.10  1.77   0.18  0.37   15.26251       5.892561 
1 1 1 8   10 10 o 113.197 1.8346 101.776 131.700 131.700 122.937  5.8701  133.532  5.8701  -0.58  0.65   0.04  0.37   -4.679779      3.669199 
1 1 1 8   10 11 o 121.454 1.8544 92.740  200.200 200.200 133.436  6.3473  162.405  6.3473  -1.08  -0.40  -0.08 -0.07  -11.92573      3.708805 
1 1 1 8   10 12 o 156.854 1.9967 146.892 329.400 329.400 269.880  8.8290  223.492  8.8290  4.23   -2.50  -0.61 1.11   14.78697       3.993445 
1 1 1 8   10 13 o 632.487 7.3908 616.544 270.500 270.500 4109.85  132.196 3945.78  132.196 0.01   -0.69  0.18  0.00   12.97064       14.78152 
1 1 1 8   10 14 o 38.105  4.8637 19.392  89.800  89.800  29.207   5.2019  3.4361   5.2019  0.00   0.77   0.02  -0.00  31.78782       9.727387 
1 1 1 8   10 15 o 83.835  2.8872 72.968  47.000  47.000  59.273   6.7768  82.419   6.7768  2.71   2.90   0.09  -1.31  -13.80455      5.774371 
1 1 1 8   10 16 o 123.792 2.5287 116.794 129.700 129.700 184.072  8.7335  125.514  8.7335  -3.93  4.74   0.18  0.93   23.65150       5.057481 
1 1 1 8   10 17 o 203.762 2.8601 197.789 147.100 147.100 439.014  16.465  393.151  16.465  -1.09  0.71   -0.09 0.19   11.25401       5.720250 
1 1 1 8   10 18 o 227.976 2.8140 222.163 99.200  99.200  540.332  18.135  501.103  18.135  -0.16  0.97   0.19  0.06   8.603806       5.627943 
1 1 1 8   10 19 o 70.143  2.4661 61.172  238.200 238.200 39.945   4.8201  59.560   4.8201  -2.48  -3.99  0.68  -1.37  -13.98196      4.932244 
1 1 1 8   10 20 o 131.059 2.3431 125.453 304.900 304.900 172.713  8.6858  171.234  8.6858  0.04   -0.05  0.06  0.16   0.5644226      4.686288 
1 1 1 8   10 21 o 200.796 2.3701 195.949 204.200 204.200 394.440  13.458  413.100  13.458  -0.85  -0.38  -0.38 -0.43  -4.646530      4.740280 
1 1 1 8   10 22 o 132.444 2.0052 128.978 83.600  83.600  161.546  7.4927  190.228  7.4927  0.28   2.49   0.65  -0.15  -10.82803      4.010309 
1 1 1 8   10 23 o 24.774  8.7981 14.087  0.0000  0.0000  5.3451   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   10 24 o 228.479 2.5995 222.620 279.500 279.500 526.349  16.799  519.715  16.799  0.02   -0.13  0.11  0.04   1.451706       5.199072 
1 1 1 8   10 25 o 188.640 2.4527 183.671 273.700 273.700 372.630  13.076  340.702  13.076  0.09   -1.43  0.41  0.05   8.462524       4.905316 
1 1 1 8   10 26 o 81.546  2.7801 75.174  226.700 226.700 61.135   6.3950  72.397   6.3950  -0.60  -0.63  0.02  -0.26  -6.905830      5.560226 
1 1 1 8   10 27 o 124.617 2.4914 118.505 301.500 301.500 154.053  8.7812  157.108  8.7812  0.09   -0.15  0.14  0.28   -1.225502      4.982866 
1 1 1 8   10 28 o 122.141 2.6958 118.933 97.100  97.100  176.197  9.2107  125.037  9.2107  -0.34  2.72   0.26  0.07   20.94307       5.391529 
1 1 1 8   10 29 o 160.651 2.6289 157.109 313.600 313.600 244.300  11.931  273.411  11.931  1.56   -1.63  0.05  1.07   -9.060516      5.257703 
1 1 1 8   10 30 o 119.049 3.0580 115.727 356.000 356.000 117.163  10.165  169.659  10.165  2.00   -0.14  -0.16 0.02   -22.04835      6.116071 
1 1 1 8   10 31 o 139.305 2.9475 135.675 359.800 359.800 182.926  11.597  206.884  11.597  0.69   -0.00  -0.12 0.00   -8.598953      5.895002 
1 1 1 8   10 32 o 36.806  10.584 13.302  0.0000  0.0000  14.222   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   10 33 o 193.735 2.8131 188.592 308.700 308.700 377.736  15.415  376.066  15.415  0.05   -0.06  0.13  0.59   0.4310760      5.626225 
1 1 1 8   10 34 o 101.496 4.1585 98.972  340.500 340.500 115.779  11.883  92.967   11.883  0.88   -0.31  -0.15 0.12   11.23788       8.317032 
1 1 1 8   10 35 o 116.173 3.7348 113.014 331.300 331.300 141.645  12.265  131.050  12.265  0.51   -0.28  -0.21 0.33   4.559898       7.469668 
1 1 1 8   10 36 o 129.875 4.9607 126.588 0.0000  0.0000  170.375  12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   10 37 o 114.268 6.2021 110.415 0.0000  0.0000  132.816  14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   10 38 o 45.692  12.906 40.606  0.0000  0.0000  23.289   12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   10 39 o 103.433 7.2209 100.816 0.0000  0.0000  110.338  14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   10 40 o 76.501  11.915 74.119  0.0000  0.0000  63.998   18.231  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   10 41 o 54.897  15.522 48.537  0.0000  0.0000  36.318   17.801  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   10 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   10 43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   11 0  o 167.137 1.9023 158.496 156.500 156.500 257.901  8.9721  301.855  8.9721  -3.13  1.36   -0.51 0.55   -13.14903      3.804655 
1 1 1 8   11 1  o 265.778 2.6991 258.928 167.800 167.800 684.745  20.283  729.367  20.283  -1.74  0.38   -0.61 0.28   -8.394592      5.398271 
1 1 1 8   11 2  o 352.875 3.4667 344.800 269.600 269.600 1251.61  34.600  1241.78  34.600  -0.00  -0.30  0.92  -0.01  1.393005       6.933329 
1 1 1 8   11 3  o 81.434  2.1662 71.001  319.200 319.200 80.224   4.9156  53.785   4.9156  4.89   -4.22  -0.28 1.91   16.23347       4.332479 
1 1 1 8   11 4  o 197.303 2.6241 190.778 196.700 196.700 423.790  14.604  356.785  14.604  -3.12  -0.94  -0.44 -0.29  16.98010       5.248269 
1 1 1 8   11 5  o 825.095 9.1174 804.207 198.000 198.000 7130.12  212.658 6612.70  212.658 -0.23  -0.08  -0.00 -0.00  31.35547       18.23471 
1 1 1 8   11 6  o 276.905 3.1864 268.659 286.000 286.000 715.718  24.912  821.331  24.912  1.22   -4.25  0.80  0.50   -19.07031      6.372862 
1 1 1 8   11 7  o 278.900 3.2974 272.491 168.200 168.200 790.406  26.010  767.260  26.010  -0.78  0.16   -0.62 0.27   4.149536       6.594870 
1 1 1 8   11 8  o 140.779 2.0545 134.489 217.800 217.800 182.640  8.1608  214.568  8.1608  -2.73  -2.11  -0.27 -1.05  -11.33957      4.109023 
1 1 1 8   11 9  o 117.165 1.8153 106.108 247.600 247.600 142.075  6.0132  132.673  6.0132  -0.31  -0.76  0.32  -0.32  4.012138       3.630662 
1 1 1 8   11 10 o 230.739 2.6557 222.001 158.900 158.900 514.036  17.324  552.168  17.324  -1.80  0.70   -0.59 0.53   -8.262909      5.311495 
1 1 1 8   11 11 o 80.604  1.8445 72.201  147.900 147.900 49.538   4.1043  82.563   4.1043  -4.07  2.56   -0.26 0.54   -20.48605      3.689054 
1 1 1 8   11 12 o 97.196  2.3961 67.922  182.300 182.300 96.737   6.5859  92.394   6.5859  -0.18  -0.01  -0.09 -0.01  2.234100       4.792255 
1 1 1 8   11 13 o 133.379 2.5685 126.696 252.000 252.000 174.145  9.6880  182.067  9.6880  -0.17  -0.53  0.41  -0.30  -2.969803      5.137039 
1 1 1 8   11 14 o 83.576  2.6251 77.148  164.500 164.500 94.351   5.9655  49.156   5.9655  -6.65  1.84   -0.80 0.48   27.03795       5.250154 
1 1 1 8   11 15 o 313.108 4.1758 305.282 125.900 125.900 1038.95  36.938  929.760  36.938  -1.31  1.81   0.13  0.39   17.43692       8.351701 
1 1 1 8   11 16 o 149.574 2.2936 143.292 252.400 252.400 238.620  9.6880  209.795  9.6880  -0.48  -1.52  0.29  -0.20  9.635834       4.587109 
1 1 1 8   11 17 o 265.620 3.5393 258.941 194.200 194.200 727.983  26.582  687.274  26.582  -0.48  -0.12  -0.07 -0.04  7.662964       7.078689 
1 1 1 8   11 18 o 142.067 2.6791 135.212 128.200 128.200 168.418  10.642  238.954  10.642  -4.63  5.89   0.31  1.30   -24.82501      5.358141 
1 1 1 8   11 19 o 54.752  2.4238 44.195  339.100 339.100 34.648   3.7225  25.723   3.7225  0.97   -0.37  -0.17 0.15   8.149796       4.847594 
1 1 1 8   11 20 o 70.044  2.1541 63.407  344.500 344.500 54.787   4.2474  43.763   4.2474  1.06   -0.29  -0.22 0.13   7.869522       4.308226 
1 1 1 8   11 21 o 157.633 2.5179 152.199 6.0000  6.0000  261.862  11.215  236.282  11.215  1.61   0.17   -0.57 -0.12  8.113815       5.035867 
1 1 1 8   11 22 o 191.793 2.3677 187.237 120.200 120.200 381.697  12.838  355.401  12.838  -0.62  1.07   0.22  0.39   6.855301       4.735327 
1 1 1 8   11 23 o 56.131  3.3990 39.462  143.000 143.000 25.007   5.2974  38.991   5.2974  -0.51  0.38   -0.01 0.05   -12.45588      6.798005 
1 1 1 8   11 24 o 171.357 4.5118 167.018 0.0000  0.0000  294.505  15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   11 25 o 146.990 2.5874 143.326 24.600  24.600  201.873  10.738  231.605  10.738  1.65   0.76   -0.32 -0.37  -10.11369      5.174757 
1 1 1 8   11 26 o 174.233 2.5410 169.754 296.400 296.400 258.617  12.408  353.397  12.408  1.57   -3.17  0.15  0.20   -27.19920      5.082045 
1 1 1 8   11 27 o 101.232 2.8185 95.031  0.5000  0.5000  78.220   7.8745  130.573  7.8745  5.16   0.04   -0.65 -0.01  -25.85818      5.636978 
1 1 1 8   11 28 o 140.162 2.5287 135.487 225.300 225.300 191.755  10.022  202.111  10.022  -0.08  -0.08  0.00  -0.02  -3.694351      5.057370 
1 1 1 8   11 29 o 193.421 2.8049 188.524 29.700  29.700  350.724  15.319  400.500  15.319  0.19   0.11   -0.00 -0.00  -12.86729      5.609757 
1 1 1 8   11 30 o 34.392  9.8818 28.576  0.0000  0.0000  12.361   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   11 31 o 87.603  3.1782 81.821  161.100 161.100 76.215   7.8745  78.029   7.8745  -0.16  0.05   -0.41 0.32   -1.035072      6.356356 
1 1 1 8   11 32 o 120.971 3.3399 117.994 122.400 122.400 137.016  11.406  157.824  11.406  -0.59  0.93   0.15  0.32   -8.600288      6.679796 
1 1 1 8   11 33 o 108.478 3.4574 105.438 9.9000  9.9000  125.467  10.595  111.865  10.595  0.66   0.12   -0.24 -0.09  6.269157       6.914748 
1 1 1 8   11 34 f 21.773  9.8362 7.4803  0.0000  0.0000  -4.2952  9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   11 35 o 33.372  11.627 24.256  0.0000  0.0000  10.833   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   11 36 o 134.086 4.7871 130.691 0.0000  0.0000  181.733  12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   11 37 o 69.382  10.180 64.501  0.0000  0.0000  50.635   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   11 38 o 54.625  12.866 51.057  0.0000  0.0000  33.980   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   11 39 o 31.105  13.475 21.494  0.0000  0.0000  1.6226   15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   11 40 o 153.631 6.7875 149.740 0.0000  0.0000  243.584  20.855  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   11 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   11 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   12 0  o 267.794 2.8715 259.118 85.500  85.500  671.382  21.714  766.067  21.714  0.48   6.14   1.89  -0.30  -17.67865      5.743062 
1 1 1 8   12 1  o 353.471 3.6960 344.481 75.000  75.000  1214.24  36.938  1289.89  36.938  0.29   1.07   0.20  -0.11  -10.69998      7.391946 
1 1 1 8   12 2  o 109.870 1.5666 106.720 227.300 227.300 122.890  4.8679  118.642  4.8679  -0.75  -0.82  0.27  -3.29  1.932938       3.133235 
1 1 1 8   12 3  o 106.542 1.7080 93.361  288.200 288.200 130.621  5.1065  97.691   5.1065  0.64   -1.93  0.15  0.11   15.45382       3.415975 
1 1 1 8   12 4  o 237.652 2.7330 230.907 126.900 126.900 632.821  18.278  501.771  18.278  -3.83  5.10   0.22  0.77   27.57191       5.466052 
1 1 1 8   12 5  o 155.662 2.0650 151.473 352.500 352.500 263.389  9.0676  222.394  9.0676  2.20   -0.29  -0.32 0.09   13.16800       4.130100 
1 1 1 8   12 6  o 27.187  2.9417 15.989  274.600 274.600 6.5382   2.1953  8.5426   2.1953  0.11   -1.31  1.70  0.28   -4.050152      5.883445 
1 1 1 8   12 7  o 65.513  1.8886 34.898  224.900 224.900 38.370   3.4839  47.772   3.4839  -0.35  -0.35  -0.00 -0.05  -7.175442      3.777244 
1 1 1 8   12 8  o 81.046  1.7754 73.162  271.500 271.500 59.751   4.0565  71.968   4.0565  0.02   -0.96  0.17  0.01   -7.537277      3.550728 
1 1 1 8   12 9  o 150.058 2.0019 143.846 287.900 287.900 220.008  8.4949  230.698  8.4949  0.19   -0.60  0.29  0.21   -3.562012      4.003818 
1 1 1 8   12 10 o 311.184 6.6638 303.268 116.100 116.100 931.431  58.605  1021.06  58.605  -0.32  0.66   0.08  0.11   -14.40082      13.32763 
1 1 1 8   12 11 o 197.184 2.8325 192.346 288.400 288.400 385.897  15.797  392.912  15.797  0.07   -0.22  0.21  0.16   -1.778915      5.664901 
1 1 1 8   12 12 o 192.642 2.8830 186.960 116.700 116.700 358.599  15.701  385.133  15.701  -0.51  1.02   0.26  0.35   -6.887009      5.766008 
1 1 1 8   12 13 o 139.906 2.7259 134.761 215.200 215.200 218.195  10.738  175.100  10.738  -1.97  -1.39  -0.12 -0.35  15.40135       5.451842 
1 1 1 8   12 14 o 154.600 2.5551 148.079 251.900 251.900 247.974  11.167  230.889  11.167  -0.12  -0.38  0.06  -0.04  5.525604       5.110172 
1 1 1 8   12 15 o 55.965  2.9304 49.849  60.900  60.900  19.662   4.3429  45.815   4.3429  2.96   5.33   0.58  -0.93  -23.36519      5.860793 
1 1 1 8   12 16 o 217.284 3.0055 211.788 202.000 202.000 465.883  18.469  480.438  18.469  -0.09  -0.04  -0.01 -0.01  -3.349472      6.010960 
1 1 1 8   12 17 o 144.695 2.5423 140.409 152.900 152.900 206.598  10.404  212.849  10.404  -0.20  0.10   -0.09 0.13   -2.160355      5.084649 
1 1 1 8   12 18 o 141.529 2.0870 136.944 209.400 209.400 194.667  8.3517  206.502  8.3517  -0.73  -0.41  -0.26 -0.43  -4.181320      4.174037 
1 1 1 8   12 19 o 275.390 3.0906 268.867 48.600  48.600  796.610  24.053  724.977  24.053  2.27   2.57   0.16  -1.23  13.00589       6.181138 
1 1 1 8   12 20 o 149.846 2.7364 145.895 283.900 283.900 221.917  11.597  228.169  11.597  0.04   -0.18  0.11  0.06   -2.086090      5.472887 
1 1 1 8   12 21 o 162.884 2.3551 157.554 95.000  95.000  282.908  10.833  249.120  10.833  -0.17  1.90   0.46  0.08   10.37201       4.710114 
1 1 1 8   12 22 o 180.205 2.3107 175.846 356.100 356.100 295.985  11.740  355.879  11.740  5.18   -0.35  -1.32 0.18   -16.61821      4.621428 
1 1 1 8   12 23 o 166.422 2.3003 161.738 212.300 212.300 306.389  10.786  249.836  10.786  -3.50  -2.21  -0.35 -0.73  16.99084       4.600643 
1 1 1 8   12 24 o 65.229  3.2528 58.962  11.000  11.000  30.162   5.7746  57.364   5.7746  2.91   0.57   -0.36 -0.14  -20.85165      6.505534 
1 1 1 8   12 25 o 189.898 3.4402 185.246 81.000  81.000  349.531  18.469  374.634  18.469  0.15   0.96   0.41  -0.13  -6.609528      6.880333 
1 1 1 8   12 26 o 34.546  7.3360 14.796  0.0000  0.0000  12.504   4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   12 27 o 94.222  2.9012 86.670  172.000 172.000 87.908   7.7313  90.199   7.7313  -0.14  0.02   -0.23 0.07   -1.215614      5.802454 
1 1 1 8   12 28 o 154.102 2.6227 149.897 162.500 162.500 199.868  11.311  279.759  11.311  -5.31  1.68   -0.65 0.46   -25.92110      5.245354 
1 1 1 8   12 29 o 30.917  9.9052 19.762  0.0000  0.0000  9.5925   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   12 30 o 70.743  3.7268 62.181  137.300 137.300 47.199   7.4450  53.737   7.4450  -0.13  0.12   -0.00 0.04   -4.621117      7.453524 
1 1 1 8   12 31 o 81.950  4.1089 78.339  122.000 122.000 80.845   9.4016  55.933   9.4016  -0.53  0.86   0.05  0.11   15.19949       8.217704 
1 1 1 8   12 32 o 84.149  3.9016 80.978  322.100 322.100 65.382   9.2585  78.029   9.2585  0.41   -0.32  -0.03 0.12   -7.514565      7.803216 
1 1 1 8   12 33 o 115.586 4.8721 111.885 0.0000  0.0000  134.868  11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   12 34 o 71.102  6.8463 67.696  0.0000  0.0000  51.590   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   12 35 o 62.895  8.2328 59.479  0.0000  0.0000  40.900   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   12 36 o 96.224  7.0676 92.585  0.0000  0.0000  95.162   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   12 37 o 32.734  13.534 28.973  0.0000  0.0000  5.9178   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   12 38 o 28.382  12.466 15.175  0.0000  0.0000  -0.5727  13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   12 39 o 120.223 8.3163 117.180 0.0000  0.0000  151.906  19.996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   12 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   12 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   13 0  o 276.947 2.7927 269.263 54.700  54.700  731.849  21.858  805.105  21.858  1.71   2.42   0.26  -0.73  -13.22568      5.585501 
1 1 1 8   13 1  o 309.615 3.2371 301.736 45.600  45.600  958.443  28.348  962.308  28.348  0.02   0.02   0.00  -0.05  -0.6242676     6.474230 
1 1 1 8   13 2  o 220.485 2.4960 214.874 6.7000  6.7000  469.319  15.558  504.348  15.558  1.90   0.22   -0.77 -0.18  -7.943741      4.991971 
1 1 1 8   13 3  o 80.979  1.7117 73.233  216.400 216.400 61.087   3.9134  70.298   3.9134  -1.11  -0.82  -0.18 -0.59  -5.687096      3.423463 
1 1 1 8   13 4  o 53.561  2.0704 42.938  294.500 294.500 24.005   3.1021  33.836   3.1021  1.40   -3.06  1.04  1.20   -9.177570      4.140724 
1 1 1 8   13 5  o 136.030 1.9600 128.249 88.800  88.800  188.128  7.5404  182.258  7.5404  0.02   0.72   1.25  -0.05  2.157623       3.919994 
1 1 1 8   13 6  o 75.479  1.5974 60.496  75.800  75.800  64.714   3.3884  49.776   3.3884  1.18   4.66   2.08  -1.12  9.895248       3.194895 
1 1 1 8   13 7  o 197.234 2.5004 189.615 340.100 340.100 370.005  13.935  409.568  13.935  2.14   -0.78  -0.55 0.46   -10.02954      5.000875 
1 1 1 8   13 8  o 258.125 3.1088 251.065 347.300 347.300 706.698  22.669  629.815  22.669  3.07   -0.69  -0.69 0.33   14.89265       6.217674 
1 1 1 8   13 9  o 383.762 5.3421 374.271 245.700 245.700 1487.18  57.985  1476.77  57.985  -0.07  -0.16  0.40  -0.45  1.355499       10.68413 
1 1 1 8   13 10 o 228.477 4.0148 221.295 112.300 112.300 495.042  25.914  553.504  25.914  -1.13  2.75   0.91  0.89   -12.79388      8.029556 
1 1 1 8   13 11 o 191.560 3.6878 185.580 282.700 282.700 406.991  19.901  331.110  19.901  0.84   -3.75  0.75  0.35   19.80609       7.375556 
1 1 1 8   13 12 o 151.713 2.7509 147.578 229.400 229.400 244.920  11.788  216.667  11.788  -1.10  -1.29  0.08  -0.52  9.311203       5.501866 
1 1 1 8   13 13 o 267.474 3.3716 260.614 27.800  27.800  752.609  25.485  683.122  25.485  1.25   0.66   -0.13 -0.19  12.98932       6.743192 
1 1 1 8   13 14 o 118.970 2.5261 113.280 140.000 140.000 147.611  8.4949  136.061  8.4949  -0.87  0.73   -0.14 0.80   4.853828       5.052141 
1 1 1 8   13 15 o 290.876 3.7221 283.175 251.400 251.400 780.336  30.543  921.075  30.543  -1.36  -4.05  0.55  -0.42  -24.19214      7.444252 
1 1 1 8   13 16 o 207.513 3.2525 202.335 265.700 265.700 427.846  19.090  435.912  19.090  -0.02  -0.23  0.26  -0.04  -1.943344      6.505061 
1 1 1 8   13 17 o 26.845  4.2043 20.307  89.400  89.400  10.738   3.2452  4.2952   3.2452  0.01   1.05   0.21  -0.00  11.72997       8.408587 
1 1 1 8   13 18 o 171.227 3.0631 166.123 195.200 195.200 269.641  14.794  319.417  14.794  -0.56  -0.15  -0.02 -0.01  -14.53511      6.126113 
1 1 1 8   13 19 o 121.041 2.5929 116.476 347.700 347.700 145.463  8.8767  148.135  8.8767  0.09   -0.02  -0.10 0.05   -1.103996      5.185820 
1 1 1 8   13 20 o 133.263 2.1157 129.913 23.600  23.600  170.900  7.9699  184.883  7.9699  0.75   0.33   -0.21 -0.23  -5.246475      4.231390 
1 1 1 8   13 21 o 190.677 2.4960 185.760 62.900  62.900  354.972  13.458  373.632  13.458  0.29   0.57   0.15  -0.21  -4.893127      4.992073 
1 1 1 8   13 22 o 206.575 2.7204 201.253 41.800  41.800  418.302  15.892  437.296  15.892  0.43   0.38   -0.03 -0.24  -4.597412      5.440887 
1 1 1 8   13 23 o 74.724  2.9782 61.870  290.900 290.900 63.759   6.2519  48.726   6.2519  0.69   -1.80  0.47  0.42   10.05912       5.956475 
1 1 1 8   13 24 o 81.790  2.7027 77.285  343.300 343.300 68.150   6.2519  66.002   6.2519  0.19   -0.06  -0.33 0.21   1.312866       5.405484 
1 1 1 8   13 25 f 75.081  3.1576 69.072  135.200 135.200 44.908   6.5859  69.582   6.5859  -1.09  1.08   -0.00 0.18   -16.43117      6.315211 
1 1 1 8   13 26 o 194.610 2.7111 189.656 21.500  21.500  426.844  14.842  335.643  14.842  4.91   1.94   -0.66 -0.61  23.43164       5.422254 
1 1 1 8   13 27 o 92.272  3.0546 89.025  301.000 301.000 83.326   7.9699  87.717   7.9699  0.15   -0.25  0.14  0.26   -2.379181      6.109129 
1 1 1 8   13 28 o 29.714  9.8142 17.819  0.0000  0.0000  8.6858   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   13 29 o 163.061 3.3823 159.011 315.800 315.800 245.731  15.558  290.496  15.558  1.48   -1.44  -0.01 0.49   -13.72649      6.764623 
1 1 1 8   13 30 o 163.925 2.9027 159.973 182.900 182.900 270.309  13.458  270.214  13.458  -0.00  -0.00  -0.43 -0.04  0.2911377E-01  5.805339 
1 1 1 8   13 31 o 60.810  5.8468 54.448  0.0000  0.0000  37.463   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   13 32 f 19.196  8.5981 13.225  0.0000  0.0000  -2.7203  6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   13 33 f 92.766  4.6558 90.072  0.0000  0.0000  86.953   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   13 34 o 27.041  10.912 19.339  0.0000  0.0000  4.1043   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   13 35 o 72.401  8.8658 69.530  0.0000  0.0000  54.930   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   13 36 o 168.249 5.5737 163.988 0.0000  0.0000  288.922  18.756  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   13 37 o 47.587  13.541 43.950  0.0000  0.0000  26.296   13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   13 38 o 87.225  9.7391 84.548  0.0000  0.0000  81.799   16.990  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   13 39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   14 0  o 41.741  1.7961 37.156  188.700 188.700 29.112   1.8612  8.7335   1.8612  -8.07  -1.23  -1.14 -0.36  24.41013       3.592120 
1 1 1 8   14 1  o 153.005 1.7447 147.085 130.100 130.100 248.261  7.5404  220.676  7.5404  -2.37  2.81   0.30  1.73   9.014236       3.489300 
1 1 1 8   14 2  o 169.403 1.9423 165.728 311.200 311.200 283.958  9.3062  290.496  9.3062  0.42   -0.48  0.16  1.23   -1.929764      3.884689 
1 1 1 8   14 3  o 209.816 2.7663 204.263 253.900 253.900 403.316  16.369  480.343  16.369  -0.78  -2.70  0.32  -0.20  -18.35574      5.532537 
1 1 1 8   14 4  o 103.162 1.6402 98.335  256.000 256.000 97.500   4.7724  115.874  4.7724  -1.03  -4.12  2.21  -1.18  -8.905312      3.280330 
1 1 1 8   14 5  o 133.113 1.8516 126.641 133.300 133.300 153.337  6.9200  203.066  6.9200  -4.05  4.30   0.07  1.17   -18.67912      3.703233 
1 1 1 8   14 6  o 141.627 2.0044 136.237 19.500  19.500  213.374  8.0176  188.558  8.0176  1.35   0.48   -0.26 -0.21  8.761230       4.008752 
1 1 1 8   14 7  o 223.574 2.7469 218.829 276.100 276.100 544.055  17.324  459.297  17.324  0.80   -7.48  2.44  0.53   18.95526       5.493884 
1 1 1 8   14 8  o 123.840 3.5907 119.837 274.000 274.000 165.412  12.551  142.743  12.551  0.16   -2.21  1.23  0.17   9.152489       7.181350 
1 1 1 8   14 9  o 222.372 3.7810 216.879 255.600 255.600 516.661  23.767  476.477  23.767  -0.22  -0.86  0.19  -0.10  9.035217       7.562058 
1 1 1 8   14 10 o 156.136 4.4139 150.863 93.000  93.000  221.917  19.424  269.355  19.424  -0.11  2.01   0.49  0.05   -15.19112      8.827853 
1 1 1 8   14 11 o 108.057 3.4727 104.266 90.300  90.300  125.323  10.595  109.240  10.595  -0.01  1.82   1.23  0.01   7.441895       6.945356 
1 1 1 8   14 12 o 189.144 4.0264 184.233 268.300 268.300 343.232  21.524  375.875  21.524  -0.02  -0.73  0.17  -0.01  -8.629196      8.052755 
1 1 1 8   14 13 o 298.188 4.6147 291.118 278.700 278.700 858.270  38.895  931.908  38.895  0.35   -2.28  0.99  0.31   -12.34760      9.229312 
1 1 1 8   14 14 o 62.929  3.0389 57.733  108.400 108.400 49.585   5.2974  30.925   5.2974  -0.99  2.98   0.63  0.47   14.82623       6.077897 
1 1 1 8   14 15 f 60.929  2.9392 55.085  179.700 179.700 39.420   5.0588  35.077   5.0588  -0.39  0.00   -0.20 0.00   3.563923       5.878479 
1 1 1 8   14 16 o 96.904  2.2470 92.717  344.200 344.200 91.153   6.1564  96.975   6.1564  0.17   -0.05  -0.04 0.03   -3.004189      4.493949 
1 1 1 8   14 17 o 78.292  2.2762 74.006  268.500 268.500 74.450   4.9633  49.585   4.9633  -0.09  -3.44  0.63  -0.03  15.87917       4.552493 
1 1 1 8   14 18 o 212.606 2.8821 207.092 118.200 118.200 412.384  17.276  495.758  17.276  -1.49  2.78   0.24  0.36   -19.60767      5.764237 
1 1 1 8   14 19 f 112.183 2.3985 108.500 324.200 324.200 137.445  7.5881  115.206  7.5881  1.55   -1.11  -0.16 0.49   9.912102       4.796931 
1 1 1 8   14 20 f 161.828 2.4322 157.780 305.700 305.700 277.229  11.120  247.927  11.120  0.84   -1.18  0.12  0.34   9.053604       4.864454 
1 1 1 8   14 21 o 159.033 2.6190 154.950 163.200 163.200 229.839  11.740  278.327  11.740  -1.44  0.43   -0.14 0.09   -15.24457      5.238036 
1 1 1 8   14 22 o 159.613 2.5170 155.593 309.700 309.700 246.972  11.358  263.866  11.358  0.15   -0.18  0.01  0.03   -5.292267      5.033952 
1 1 1 8   14 23 o 151.317 2.6765 147.176 61.300  61.300  225.449  11.454  233.800  11.454  0.03   0.06   0.01  -0.01  -2.759674      5.353022 
1 1 1 8   14 24 o 185.443 2.8047 180.746 289.400 289.400 310.159  14.651  381.793  14.651  1.02   -2.89  0.36  0.29   -19.31429      5.609432 
1 1 1 8   14 25 o 128.861 3.4106 124.420 324.600 324.600 155.676  12.408  178.679  12.408  0.39   -0.28  -0.02 0.06   -8.925484      6.821105 
1 1 1 8   14 26 o 27.030  8.3471 12.639  0.0000  0.0000  7.4450   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   14 27 o 123.749 3.0959 120.511 125.400 125.400 158.110  10.833  149.949  10.833  -0.17  0.24   0.05  0.15   3.297333       6.191895 
1 1 1 8   14 28 o 54.718  5.1023 42.890  0.0000  0.0000  30.209   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   14 29 o 61.276  5.5297 54.293  0.0000  0.0000  37.988   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   14 30 f 86.866  3.5059 82.824  93.200  93.200  69.964   8.5903  82.801   8.5903  -0.06  1.14   0.48  0.05   -7.389404      7.011700 
1 1 1 8   14 31 o 51.776  6.8209 43.696  0.0000  0.0000  27.394   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   14 32 o 71.132  5.6693 66.425  0.0000  0.0000  51.399   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   14 33 o 49.912  11.180 46.323  0.0000  0.0000  27.680   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   14 34 o 97.038  7.4755 94.351  0.0000  0.0000  97.500   14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   14 35 o 89.683  8.1418 86.147  0.0000  0.0000  84.042   14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   14 36 o 26.046  11.632 18.879  0.0000  0.0000  -2.6248  12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   14 37 f 64.975  11.981 62.311  0.0000  0.0000  48.010   14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   14 38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   15 0  f 131.050 1.5770 126.662 130.400 130.400 189.942  5.8223  154.674  5.8223  -2.95  3.47   0.20  1.22   13.45600       3.154016 
1 1 1 8   15 1  o 80.624  1.3458 73.933  44.800  44.800  72.541   3.0543  57.937   3.0543  1.03   1.02   -0.00 -0.26  9.056595       2.691502 
1 1 1 8   15 2  o 130.865 1.6506 124.834 322.400 322.400 174.909  6.1087  167.893  6.1087  0.07   -0.05  -0.00 0.01   2.680420       3.301243 
1 1 1 8   15 3  o 61.558  1.6093 56.574  337.700 337.700 45.052   2.7680  31.402   2.7680  5.56   -2.27  -2.26 2.22   11.08640       3.218529 
1 1 1 8   15 4  o 180.245 2.2280 175.949 303.700 303.700 328.342  11.358  322.328  11.358  0.20   -0.30  0.24  0.57   1.668060       4.456050 
1 1 1 8   15 5  o 208.253 2.5135 202.527 304.800 304.800 453.570  14.794  415.772  14.794  1.11   -1.60  0.24  0.64   9.074875       5.026915 
1 1 1 8   15 6  o 154.829 3.4110 150.769 311.400 311.400 263.151  14.890  218.910  14.890  1.10   -1.24  0.03  0.27   14.28682       6.822014 
1 1 1 8   15 7  o 130.694 9.3115 122.310 0.0000  0.0000  173.000  24.339  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   15 8  o 34.316  9.3943 16.925  0.0000  0.0000  12.313   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   15 9  o 54.954  6.6869 47.253  0.0000  0.0000  30.400   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   15 10 o 87.614  6.0191 76.267  0.0000  0.0000  77.170   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   15 11 o 206.821 5.7086 201.600 100.700 100.700 467.219  33.311  397.780  33.311  -0.22  1.16   0.19  0.07   16.78711       11.41712 
1 1 1 8   15 12 o 114.216 6.0169 108.138 0.0000  0.0000  131.146  13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   15 13 o 96.760  5.9433 91.791  0.0000  0.0000  94.112   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   15 14 o 219.964 3.6545 214.457 176.800 176.800 509.455  22.717  462.590  22.717  -1.00  0.06   -0.19 0.02   10.65289       7.309034 
1 1 1 8   15 15 o 249.936 3.9906 243.763 312.700 312.700 641.937  28.205  613.779  28.205  0.54   -0.59  0.04  0.49   5.632889       7.981112 
1 1 1 8   15 16 o 282.976 3.8402 275.540 310.300 310.300 814.173  30.734  795.036  30.734  0.30   -0.35  0.07  0.42   3.381439       7.680376 
1 1 1 8   15 17 o 133.498 2.7581 129.825 124.900 124.900 144.938  10.261  215.856  10.261  -3.10  4.45   0.26  0.70   -26.56142      5.516251 
1 1 1 8   15 18 o 215.935 2.9737 210.243 151.400 151.400 407.277  18.040  532.362  18.040  -3.84  2.10   -0.24 0.37   -28.96358      5.947359 
1 1 1 8   15 19 o 213.575 2.8294 208.163 307.000 307.000 443.023  17.085  472.134  17.085  0.08   -0.11  0.00  0.01   -6.815338      5.658766 
1 1 1 8   15 20 f 128.037 2.2275 123.425 136.000 136.000 167.559  8.0654  160.973  8.0654  -0.26  0.25   -0.01 0.30   2.571877       4.454909 
1 1 1 8   15 21 o 77.840  2.7222 73.595  311.500 311.500 54.215   5.9655  67.720   5.9655  0.99   -1.12  0.06  0.52   -8.675446      5.444452 
1 1 1 8   15 22 o 103.610 2.6931 99.097  330.700 330.700 84.042   7.7313  134.296  7.7313  4.19   -2.35  -0.36 0.59   -24.25123      5.386153 
1 1 1 8   15 23 o 95.090  2.7150 89.466  149.400 149.400 91.630   7.3018  89.912   7.3018  -0.06  0.04   -0.05 0.09   0.9033890      5.429923 
1 1 1 8   15 24 o 79.274  2.8967 74.198  324.500 324.500 72.684   6.4428  54.262   6.4428  0.25   -0.18  -0.00 0.01   11.61885       5.793299 
1 1 1 8   15 25 o 28.451  7.3356 23.370  0.0000  0.0000  8.5426   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   15 26 o 140.421 2.5507 136.624 161.100 161.100 186.601  10.118  209.938  10.118  -1.48  0.51   -0.47 0.37   -8.309692      5.101496 
1 1 1 8   15 27 o 22.400  8.4721 9.9778  0.0000  0.0000  3.8179   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   15 28 o 33.200  9.0835 24.792  0.0000  0.0000  11.788   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   15 29 o 23.019  9.0068 8.9161  0.0000  0.0000  3.5316   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   15 30 o 85.163  4.9314 82.654  0.0000  0.0000  73.400   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   15 31 f 30.316  9.5401 17.878  0.0000  0.0000  9.6880   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   15 32 o 77.996  5.9353 73.637  0.0000  0.0000  62.184   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   15 33 o 33.273  11.907 26.934  0.0000  0.0000  11.024   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   15 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   15 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   15 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   16 0  o 337.217 3.5534 328.729 282.200 282.200 1169.38  33.884  1113.64  33.884  0.21   -0.96  0.27  0.12   8.264954       7.106718 
1 1 1 8   16 1  o 92.420  1.6370 85.817  328.900 328.900 97.930   4.2474  73.877   4.2474  1.35   -0.81  -0.08 0.14   13.01287       3.274002 
1 1 1 8   16 2  o 130.287 1.8677 126.845 316.200 316.200 180.827  6.8723  159.351  6.8723  1.60   -1.54  -0.04 0.86   8.241760       3.735396 
1 1 1 8   16 3  o 113.414 1.7786 105.803 315.600 315.600 143.411  5.6792  114.872  5.6792  1.59   -1.56  -0.01 0.36   12.58177       3.557195 
1 1 1 8   16 4  o 48.444  4.1483 41.592  227.700 227.700 22.478   5.6792  24.721   5.6792  -0.19  -0.20  0.03  -0.36  -2.315094      8.296685 
1 1 1 8   16 5  o 163.726 3.5144 159.646 62.700  62.700  266.157  16.274  271.932  16.274  0.07   0.13   0.08  -0.11  -1.763489      7.028738 
1 1 1 8   16 6  o 101.757 5.4170 96.291  0.0000  0.0000  103.991  11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   16 7  o 74.290  7.0985 67.309  0.0000  0.0000  55.599   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   16 8  o 172.213 5.5979 167.854 0.0000  0.0000  297.941  19.281  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   16 9  o 80.053  5.9317 70.017  0.0000  0.0000  64.428   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   16 10 o 104.358 5.7393 99.412  0.0000  0.0000  109.479  11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   16 11 o 83.246  6.1629 77.696  0.0000  0.0000  69.725   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   16 12 o 132.227 6.2440 128.706 0.0000  0.0000  175.911  16.513  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   16 13 o 203.381 4.1972 198.167 1.1000  1.1000  445.218  24.101  387.854  24.101  1.51   0.03   -0.32 -0.01  14.10269       8.394350 
1 1 1 8   16 14 o 30.933  9.9047 8.2886  0.0000  0.0000  9.5448   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   16 15 o 52.466  5.7881 45.059  100.100 100.100 14.413   7.6836  46.388   7.6836  -0.38  2.17   0.21  0.08   -30.89220      11.57617 
1 1 1 8   16 16 o 108.572 3.9250 104.002 208.700 208.700 127.805  12.026  109.670  12.026  -0.17  -0.09  -0.01 -0.01  8.351685       7.850017 
1 1 1 8   16 17 o 183.597 3.8969 178.848 212.100 212.100 366.855  20.187  312.593  20.187  -0.94  -0.59  -0.06 -0.13  14.77754       7.793853 
1 1 1 8   16 18 o 92.473  4.2706 89.037  312.500 312.500 84.138   11.167  88.290   11.167  0.08   -0.09  0.01  0.08   -2.244972      8.541201 
1 1 1 8   16 19 f 154.523 4.4909 150.527 129.900 129.900 263.294  19.567  219.865  19.567  -0.84  1.00   0.05  0.26   14.05254       8.981713 
1 1 1 8   16 20 o 47.073  2.9801 41.488  123.800 123.800 23.767   3.9611  20.808   3.9611  -0.11  0.16   0.03  0.07   3.142895       5.960153 
1 1 1 8   16 21 o 75.003  2.8804 58.571  306.300 306.300 54.930   6.1087  58.128   6.1087  0.07   -0.10  0.02  0.05   -2.131584      5.760819 
1 1 1 8   16 22 o 46.972  3.5857 41.962  172.300 172.300 19.090   4.7247  25.628   4.7247  -0.13  0.02   -0.01 0.00   -6.959721      7.171335 
1 1 1 8   16 23 o 136.172 3.1721 132.704 116.500 116.500 186.219  12.217  187.269  12.217  -0.02  0.04   0.13  0.18   -0.3855133     6.344206 
1 1 1 8   16 24 o 40.349  4.6720 32.042  0.0000  0.0000  16.417   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   16 25 o 79.777  3.5864 76.138  321.200 321.200 70.488   8.0654  58.462   8.0654  0.42   -0.34  -0.03 0.11   7.537506       7.172714 
1 1 1 8   16 26 o 84.356  3.3862 81.150  46.000  46.000  76.788   8.0654  67.148   8.0654  0.26   0.27   0.00  -0.09  5.714058       6.772400 
1 1 1 8   16 27 o 20.655  7.8217 15.753  0.0000  0.0000  3.2452   4.4383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   16 28 o 73.983  7.5150 70.809  0.0000  0.0000  56.362   11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   16 29 o 61.952  9.8604 59.493  0.0000  0.0000  40.661   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   16 30 o 75.232  8.3736 72.223  0.0000  0.0000  59.178   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   16 31 o 37.539  13.101 22.752  0.0000  0.0000  14.938   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   16 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   16 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   16 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   17 0  o 144.121 1.7828 139.609 52.400  52.400  222.728  7.2541  193.617  7.2541  0.79   1.03   0.05  -0.19  10.09972       3.565641 
1 1 1 8   17 1  o 63.590  1.8615 58.419  343.100 343.100 43.668   3.3407  37.416   3.3407  0.85   -0.26  -0.32 0.21   4.915726       3.723089 
1 1 1 8   17 2  o 103.207 3.7423 98.135  33.500  33.500  123.462  10.833  91.678   10.833  0.35   0.23   -0.01 -0.02  15.39836       7.484622 
1 1 1 8   17 3  o 43.899  4.3486 18.101  0.0000  0.0000  19.328   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 4  o 78.750  4.5424 73.577  359.900 359.900 62.184   10.118  62.662   10.118  0.02   -0.00  -0.09 0.00   -0.3030167     9.084740 
1 1 1 8   17 5  o 205.429 7.2482 200.230 0.0000  0.0000  425.651  29.780  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 6  o 60.377  7.3906 50.063  0.0000  0.0000  36.795   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 7  o 192.183 6.7793 187.316 0.0000  0.0000  372.391  26.057  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 8  o 151.194 6.0604 146.157 0.0000  0.0000  230.126  18.326  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 9  o 114.583 5.8310 108.949 0.0000  0.0000  132.100  13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 10 o 70.195  7.4447 61.946  0.0000  0.0000  49.776   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 11 o 57.748  5.1604 52.317  3.8000  3.8000  53.690   7.3972  18.946   7.3972  2.09   0.14   -0.17 -0.02  30.68708       10.32085 
1 1 1 8   17 12 o 172.091 3.6127 167.741 12.800  12.800  280.761  17.562  315.218  17.562  0.34   0.08   -0.03 -0.01  -10.01123      7.225443 
1 1 1 8   17 13 o 79.334  4.1406 75.148  312.500 312.500 76.072   9.1630  51.876   9.1630  0.40   -0.44  0.00  0.04   15.24949       8.281146 
1 1 1 8   17 14 o 53.847  7.3119 40.338  0.0000  0.0000  29.350   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 15 o 65.842  6.1973 58.905  0.0000  0.0000  43.763   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 16 o 85.079  4.0254 79.572  127.100 127.100 81.417   9.6403  65.048   9.6403  -0.17  0.23   0.01  0.02   9.620155       8.050768 
1 1 1 8   17 17 o 160.471 5.2937 156.408 0.0000  0.0000  259.523  16.990  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 18 o 26.083  10.660 14.597  0.0000  0.0000  2.8634   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 19 o 77.195  6.8005 70.909  0.0000  0.0000  60.514   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 20 o 23.908  10.067 18.976  0.0000  0.0000  1.0977   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 21 f 45.718  11.778 39.878  0.0000  0.0000  22.860   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 22 o 49.825  9.6348 35.046  0.0000  0.0000  26.582   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 23 o 59.814  2.8656 54.128  188.400 188.400 31.737   4.8201  40.613   4.8201  -0.29  -0.04  -0.02 -0.01  -7.420177      5.731198 
1 1 1 8   17 24 o 33.787  10.922 20.338  0.0000  0.0000  11.931   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 25 o 70.750  6.1721 65.977  0.0000  0.0000  51.017   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 26 o 72.418  6.8866 69.000  0.0000  0.0000  53.928   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 27 o 30.446  12.075 26.238  0.0000  0.0000  6.6814   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 28 o 26.669  11.463 21.541  0.0000  0.0000  1.0499   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 29 o 58.239  11.761 52.708  0.0000  0.0000  38.132   13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 30 o 138.140 9.1724 134.641 0.0000  0.0000  203.400  25.341  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 31 o 74.007  11.285 69.431  0.0000  0.0000  60.276   16.703  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   17 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   18 0  o 44.799  4.1718 33.970  309.900 309.900 27.919   4.9156  14.174   4.9156  0.90   -1.07  0.04  0.21   15.83985       8.343570 
1 1 1 8   18 1  o 179.345 2.8709 174.805 12.300  12.300  334.498  14.556  311.209  14.556  0.23   0.05   -0.02 -0.01  6.492889       5.741784 
1 1 1 8   18 2  o 186.337 4.2301 181.565 112.300 112.300 339.795  22.287  359.983  22.287  -0.18  0.44   0.16  0.15   -5.416885      8.460170 
1 1 1 8   18 3  o 97.992  4.3908 94.332  8.8000  8.8000  96.450   12.170  97.166   12.170  0.01   0.00   -0.05 -0.01  -0.3652649     8.781653 
1 1 1 8   18 4  o 75.141  7.3993 69.293  0.0000  0.0000  57.126   11.120  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   18 5  f 167.156 6.6238 162.924 0.0000  0.0000  282.097  22.144  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   18 6  f 173.024 6.4129 168.642 0.0000  0.0000  302.141  22.192  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   18 7  o 144.809 6.3441 141.142 0.0000  0.0000  211.656  18.374  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   18 8  o 39.249  11.264 34.289  0.0000  0.0000  16.274   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   18 9  f 100.270 3.6354 96.748  209.700 209.700 99.123   10.308  103.323  10.308  -0.07  -0.04  -0.02 -0.03  -2.094215      7.270741 
1 1 1 8   18 10 o 66.405  6.0728 60.673  0.0000  0.0000  44.527   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   18 11 o 35.055  9.2559 21.786  0.0000  0.0000  13.029   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   18 12 o 154.226 3.6171 150.289 188.700 188.700 256.756  15.749  223.062  15.749  -0.57  -0.09  -0.06 -0.02  10.92331       7.234287 
1 1 1 8   18 13 f 23.482  9.6192 9.4015  0.0000  0.0000  2.1476   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   18 14 o 152.975 3.8682 149.091 144.900 144.900 271.025  16.608  203.877  16.608  -0.75  0.53   -0.02 0.04   21.94728       7.736345 
1 1 1 8   18 15 o 70.094  7.3532 63.768  0.0000  0.0000  50.063   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   18 16 o 97.426  3.7650 93.729  234.400 234.400 89.435   10.356  102.607  10.356  -0.18  -0.25  0.02  -0.05  -6.759911      7.529928 
1 1 1 8   18 17 o 98.144  3.7330 95.218  20.200  20.200  101.318  10.356  93.539   10.356  0.01   0.00   -0.00 -0.00  3.963051       7.465907 
1 1 1 8   18 18 o 174.280 5.3672 169.866 0.0000  0.0000  307.439  18.708  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   18 19 o 44.354  10.438 40.590  0.0000  0.0000  21.380   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   18 20 o 23.791  10.602 16.178  0.0000  0.0000  -3.1021  10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   18 21 o 54.710  9.1156 49.671  0.0000  0.0000  31.164   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   18 22 o 109.606 5.9216 106.830 0.0000  0.0000  122.365  12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   18 23 o 49.743  10.185 39.047  0.0000  0.0000  27.107   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   18 24 o 46.864  13.062 43.099  0.0000  0.0000  25.103   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   18 25 o 115.947 6.2769 113.012 0.0000  0.0000  138.066  14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   18 26 o 131.515 6.1508 128.184 0.0000  0.0000  177.390  16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   18 27 o 96.092  8.3189 93.038  0.0000  0.0000  97.166   15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   18 28 o 31.951  13.812 25.154  0.0000  0.0000  2.9112   16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   18 29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   19 0  o 112.608 2.9519 108.552 343.600 343.600 128.282  9.4016  126.612  9.4016  0.05   -0.01  -0.07 0.04   0.7416611      5.903733 
1 1 1 8   19 1  o 95.827  2.5982 90.797  261.700 261.700 101.652  7.0154  83.183   7.0154  -0.15  -1.00  0.18  -0.05  9.636772       5.196379 
1 1 1 8   19 2  o 97.134  2.6286 93.618  0.0000  0.0000  94.541   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   19 3  o 57.134  2.2135 43.781  0.0000  0.0000  32.691   2.5294  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   19 4  o 85.916  5.8880 81.101  0.0000  0.0000  74.593   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   19 5  o 135.111 6.4640 131.691 0.0000  0.0000  184.931  17.467  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   19 6  o 156.387 3.6756 152.392 183.300 183.300 289.971  16.083  206.884  16.083  -1.45  -0.08  -0.07 -0.01  26.56473       7.351173 
1 1 1 8   19 7  o 91.113  3.7399 81.862  141.100 141.100 101.032  9.4971  68.150   9.4971  -1.07  0.87   -0.03 0.14   18.04456       7.479864 
1 1 1 8   19 8  o 109.389 3.3360 105.524 337.300 337.300 136.061  10.261  106.043  10.261  1.10   -0.46  -0.11 0.12   13.72095       6.671923 
1 1 1 8   19 9  o 84.007  5.1697 79.229  0.0000  0.0000  71.252   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   19 10 o 115.673 5.1160 112.743 0.0000  0.0000  135.107  11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   19 11 o 130.011 3.4551 126.749 11.400  11.400  189.846  12.647  152.383  12.647  1.45   0.29   -0.21 -0.09  14.40777       6.910172 
1 1 1 8   19 12 o 64.803  6.4440 59.717  0.0000  0.0000  42.713   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   19 13 o 90.381  5.1483 85.867  0.0000  0.0000  82.610   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   19 14 o 74.230  6.2042 70.410  0.0000  0.0000  56.028   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   19 15 o 74.436  6.8281 71.140  0.0000  0.0000  56.601   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   19 16 o 84.993  6.2327 81.077  0.0000  0.0000  73.638   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   19 17 o 24.720  10.380 13.277  0.0000  0.0000  1.6226   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   19 18 o 31.889  11.824 23.892  0.0000  0.0000  9.1153   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   19 19 f 111.238 6.1136 108.421 0.0000  0.0000  126.517  13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   19 20 o 92.738  6.5613 90.390  0.0000  0.0000  88.290   12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   19 21 o 112.716 6.1181 109.863 0.0000  0.0000  130.191  13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   19 22 o 66.869  9.7776 63.739  0.0000  0.0000  47.629   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   19 23 o 67.710  8.1760 63.808  0.0000  0.0000  47.963   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   19 24 o 34.572  13.371 27.483  0.0000  0.0000  10.881   13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   19 25 o 31.909  12.199 24.195  0.0000  0.0000  9.1630   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   19 26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   20 0  o 95.064  2.5854 91.693  0.0000  0.0000  90.628   4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 1  o 225.745 3.8899 220.030 0.0000  0.0000  512.891  17.562  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 2  o 142.267 3.2371 138.666 0.0000  0.0000  203.305  9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 3  o 20.223  9.4721 15.199  0.0000  0.0000  -8.8290  9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 4  o 65.543  4.7693 60.370  0.0000  0.0000  43.381   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 5  o 23.177  8.9336 12.693  0.0000  0.0000  3.8179   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 6  o 120.644 5.5974 117.590 0.0000  0.0000  147.563  13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 7  f 29.379  9.9173 24.450  0.0000  0.0000  8.5426   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 8  o 47.847  7.9296 40.098  0.0000  0.0000  23.576   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 9  o 189.919 5.7796 185.110 0.0000  0.0000  366.664  21.953  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 10 o 34.870  10.463 28.209  0.0000  0.0000  13.029   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 11 o 61.570  6.1234 57.752  0.0000  0.0000  38.609   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 12 o 35.519  10.206 30.892  0.0000  0.0000  13.649   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 13 o 97.162  5.4767 94.092  0.0000  0.0000  96.021   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 14 o 69.914  6.6896 64.021  0.0000  0.0000  50.206   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 15 o 50.500  9.4227 46.987  0.0000  0.0000  27.632   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 16 o 71.327  6.2895 68.316  0.0000  0.0000  52.162   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 17 o 83.709  6.0433 81.161  0.0000  0.0000  71.825   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 18 o 44.766  11.506 38.705  0.0000  0.0000  22.621   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 19 o 99.933  6.8053 97.378  0.0000  0.0000  103.084  13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 20 o 89.806  7.3866 86.805  0.0000  0.0000  84.042   13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 21 o 97.539  7.0457 94.139  0.0000  0.0000  98.884   13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 22 o 85.000  8.1131 81.824  0.0000  0.0000  76.024   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   20 23 o 19.848  9.8470 13.909  0.0000  0.0000  -30.8775 14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   21 0  o 22.466  8.8684 18.913  0.0000  0.0000  3.2452   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   21 1  o 119.409 5.5354 116.385 0.0000  0.0000  145.129  13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   21 2  o 54.395  10.246 50.613  0.0000  0.0000  32.261   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   21 3  o 41.509  11.063 37.121  0.0000  0.0000  19.137   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   21 4  o 38.790  8.2998 35.924  0.0000  0.0000  16.226   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   21 5  o 43.649  8.2815 37.735  0.0000  0.0000  20.426   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   21 6  o 21.148  8.8763 16.173  0.0000  0.0000  1.1454   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   21 7  o 102.178 5.0443 95.772  0.0000  0.0000  106.043  10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   21 8  o 231.429 6.0833 225.567 0.0000  0.0000  547.968  28.157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   21 9  o 26.253  10.628 18.273  0.0000  0.0000  3.9611   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   21 10 o 122.413 5.3216 119.314 0.0000  0.0000  152.717  13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   21 11 o 40.685  10.353 37.311  0.0000  0.0000  18.421   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   21 12 o 40.996  10.445 36.579  0.0000  0.0000  18.708   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   21 13 o 170.770 5.2819 166.447 0.0000  0.0000  297.178  18.040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   21 14 o 172.707 5.3470 168.334 0.0000  0.0000  304.432  18.469  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   21 15 o 53.530  9.8649 50.416  0.0000  0.0000  31.593   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   21 16 o 77.375  7.4631 73.196  0.0000  0.0000  62.519   11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   21 17 o 82.461  7.4948 78.971  0.0000  0.0000  71.013   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   21 18 o 116.525 6.4096 113.575 0.0000  0.0000  140.309  14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   21 19 o 82.191  7.6355 78.700  0.0000  0.0000  70.966   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   22 0  o 37.048  10.844 33.847  0.0000  0.0000  15.224   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   22 1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   22 2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 8   22 3  o 48.064  11.871 44.761  0.0000  0.0000  26.344   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   22 4  o 29.419  12.151 22.933  0.0000  0.0000  4.7247   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   22 5  o 59.584  8.9707 56.018  0.0000  0.0000  37.654   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   22 6  o 26.880  11.505 15.702  0.0000  0.0000  1.6703   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   22 7  o 82.493  8.1572 80.067  0.0000  0.0000  71.634   13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   22 8  o 72.500  8.5904 68.953  0.0000  0.0000  55.646   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   22 9  o 64.683  9.9973 62.022  0.0000  0.0000  45.147   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   22 10 o 115.562 7.7226 112.635 0.0000  0.0000  139.832  17.849  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   22 11 o 104.329 7.8908 101.103 0.0000  0.0000  114.251  16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   22 12 o 100.704 8.8857 97.522  0.0000  0.0000  108.000  17.897  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 8   22 13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   0  0  o 285.089 6.4439 284.886 0.0000  0.0000  814.841  36.700  814.841  36.700  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  1  o 378.676 9.7374 378.676 0.0000  0.0000  1440.22  73.638  1440.22  73.638  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  2  o 436.423 11.368 436.423 0.0000  0.0000  1914.88  99.075  1914.88  99.075  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  3  o 663.413 16.670 663.413 0.0000  0.0000  4442.40  220.867 4442.40  220.867 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  4  o 306.651 8.1209 306.651 0.0000  0.0000  944.078  49.728  944.078  49.728  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  5  o 63.289  2.3827 28.254  0.0000  0.0000  40.231   3.0066  40.231   3.0066  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  6  o 386.317 8.2916 386.317 0.0000  0.0000  1497.39  63.998  1497.39  63.998  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  7  o 372.233 7.9186 372.233 0.0000  0.0000  1389.63  58.892  1389.63  58.892  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  8  o 544.446 11.147 544.446 0.0000  0.0000  2975.64  121.267 2975.64  121.267 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  9  o 189.941 4.0367 186.814 0.0000  0.0000  361.367  15.319  361.367  15.319  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  10 o 71.636  2.9757 55.474  0.0000  0.0000  51.590   4.2474  51.590   4.2474  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  11 o 253.096 5.1430 253.070 0.0000  0.0000  641.602  26.010  641.602  26.010  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  12 o 157.303 4.0105 157.245 0.0000  0.0000  247.974  12.599  247.974  12.599  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  13 o 415.234 7.5394 415.234 0.0000  0.0000  1727.09  62.566  1727.09  62.566  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  14 o 52.605  3.8049 31.248  0.0000  0.0000  28.109   3.9611  28.109   3.9611  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  15 o 339.076 6.4867 339.076 0.0000  0.0000  1151.63  43.954  1151.63  43.954  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  16 o 583.153 11.955 583.153 0.0000  0.0000  3411.70  139.307 3411.70  139.307 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  17 o 347.962 6.6092 347.962 0.0000  0.0000  1212.81  45.958  1212.81  45.958  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  18 o 205.363 4.8863 188.898 0.0000  0.0000  422.597  20.044  422.597  20.044  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  19 o 329.184 7.3512 329.184 0.0000  0.0000  1086.20  48.344  1086.20  48.344  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  20 o 156.466 4.7219 139.301 0.0000  0.0000  245.588  14.747  245.588  14.747  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  21 o 70.614  6.2428 41.659  0.0000  0.0000  51.065   8.6858  51.065   8.6858  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  22 o 408.040 9.2034 408.040 0.0000  0.0000  1670.77  75.022  1670.77  75.022  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  23 o 52.995  9.5672 30.728  0.0000  0.0000  30.543   9.2107  30.543   9.2107  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  24 f 121.536 5.3827 121.515 0.0000  0.0000  148.708  13.029  148.708  13.029  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  25 o 96.918  5.4527 24.393  0.0000  0.0000  94.923   10.499  94.923   10.499  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  26 o 241.989 5.7264 241.989 0.0000  0.0000  587.340  27.680  587.340  27.680  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  27 o 65.713  5.0707 64.332  0.0000  0.0000  44.002   6.5859  44.002   6.5859  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  28 o 104.218 4.4826 102.891 0.0000  0.0000  109.336  9.3062  109.336  9.3062  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  29 o 45.870  9.3421 43.360  0.0000  0.0000  23.528   7.5881  23.528   7.5881  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  30 o 159.066 4.5687 159.063 0.0000  0.0000  253.988  14.508  253.988  14.508  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  31 o 63.020  7.6863 61.638  0.0000  0.0000  41.615   9.4494  41.615   9.4494  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  32 o 96.820  5.4333 96.799  0.0000  0.0000  94.828   10.452  94.828   10.452  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  33 o 97.058  6.9556 97.033  0.0000  0.0000  95.973   13.363  95.973   13.363  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  34 o 54.342  13.404 29.525  0.0000  0.0000  34.695   12.599  34.695   12.599  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  35 o 40.082  16.321 26.665  0.0000  0.0000  22.764   12.790  22.764   12.790  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  36 o 50.062  16.809 19.029  0.0000  0.0000  32.786   14.985  32.786   14.985  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  37 o 57.523  15.625 56.752  0.0000  0.0000  40.184   15.510  40.184   15.510  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  38 f 79.842  11.677 79.832  0.0000  0.0000  67.196   17.944  67.196   17.944  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  39 o 99.134  8.9473 99.127  0.0000  0.0000  101.700  17.467  101.700  17.467  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  40 o 41.718  19.082 32.633  0.0000  0.0000  26.582   17.228  26.582   17.228  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  41 o 61.923  22.007 41.675  0.0000  0.0000  53.499   24.769  53.499   24.769  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  42 o 99.015  13.085 99.015  0.0000  0.0000  106.568  25.198  106.568  25.198  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  43 o 64.934  23.720 64.912  0.0000  0.0000  61.135   28.300  61.135   28.300  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 9   0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   1  0  f 79.228  1.8778 62.258  299.400 299.400 67.434   4.1997  58.319   4.1997  0.96   -1.71  0.98  1.61   5.752563       3.755641 
1 1 1 9   1  1  o 203.029 2.8437 194.886 85.500  85.500  397.446  16.322  427.942  16.322  0.12   1.58   0.91  -0.14  -7.510193      5.687404 
1 1 1 9   1  2  o 283.978 3.8020 267.940 226.700 226.700 857.411  30.496  759.433  30.496  -2.81  -2.99  0.09  -1.53  17.25089       7.603957 
1 1 1 9   1  3  o 213.425 2.9151 202.794 346.000 346.000 423.504  17.562  489.554  17.562  2.93   -0.73  -0.71 0.38   -15.47386      5.830176 
1 1 1 9   1  4  o 352.366 4.5498 343.433 14.100  14.100  1219.40  45.338  1270.03  45.338  0.28   0.07   -0.05 -0.03  -7.184998      9.099561 
1 1 1 9   1  5  f 187.630 2.6970 178.449 128.000 128.000 430.042  14.079  282.383  14.079  -9.59  12.28  0.72  2.89   39.34821       5.394082 
1 1 1 9   1  6  o 333.916 4.4573 326.736 197.000 197.000 1098.04  42.093  1137.03  42.093  -1.03  -0.32  -0.89 -0.60  -5.838379      8.914628 
1 1 1 9   1  7  o 398.328 4.1725 389.732 318.400 318.400 1579.24  47.008  1599.38  47.008  0.46   -0.41  -0.21 1.74   -2.528015      8.344959 
1 1 1 9   1  8  o 78.444  1.5186 70.500  356.900 356.900 71.204   3.3407  52.592   3.3407  4.58   -0.25  -2.06 0.23   11.86344       3.037299 
1 1 1 9   1  9  o 522.761 5.2386 509.539 175.800 175.800 2752.96  77.456  2722.95  77.456  -0.15  0.01   -0.10 0.01   2.871155       10.47713 
1 1 1 9   1  10 o 160.175 1.8571 117.147 133.100 133.100 239.814  8.3994  273.984  8.3994  -0.99  1.05   0.02  0.28   -10.66658      3.714175 
1 1 1 9   1  11 o 503.774 4.9715 489.946 160.700 160.700 2479.31  70.823  2603.92  70.823  -1.95  0.68   -0.79 0.63   -12.36740      9.943041 
1 1 1 9   1  12 o 138.277 1.6510 91.763  162.900 162.900 206.311  6.4428  176.722  6.4428  -1.37  0.42   -0.21 0.15   10.69916       3.302037 
1 1 1 9   1  13 o 433.544 4.4981 421.782 348.900 348.900 2003.69  55.074  1763.07  55.074  5.79   -1.14  -1.34 0.55   27.75089       8.996272 
1 1 1 9   1  14 o 98.291  1.5482 91.493  334.500 334.500 79.317   4.2474  115.635  4.2474  6.84   -3.27  -1.49 1.84   -18.47472      3.096423 
1 1 1 9   1  15 o 67.231  2.0227 40.517  219.300 219.300 51.781   3.8179  39.086   3.8179  -0.68  -0.56  -0.03 -0.15  9.440975       4.045332 
1 1 1 9   1  16 o 168.565 1.9786 160.872 344.900 344.900 257.901  9.4016  311.781  9.4016  5.07   -1.36  -1.64 0.95   -15.98213      3.957186 
1 1 1 9   1  17 o 455.553 4.6312 444.874 22.300  22.300  2018.63  59.655  2137.66  59.655  1.63   0.67   -0.45 -0.45  -13.06366      9.262489 
1 1 1 9   1  18 o 226.598 2.3530 218.069 93.500  93.500  513.177  15.081  514.084  15.081  -0.00  0.01   0.02  0.00   -0.2000732     4.706016 
1 1 1 9   1  19 o 224.047 2.8665 217.344 317.700 317.700 536.132  18.135  469.462  18.135  1.15   -1.05  -0.02 0.24   14.87872       5.733057 
1 1 1 9   1  20 o 237.908 3.2789 226.845 343.100 343.100 633.967  21.953  502.773  21.953  5.04   -1.53  -0.74 0.49   27.57231       6.557826 
1 1 1 9   1  21 o 96.360  2.7986 81.907  183.700 183.700 73.781   7.4927  114.251  7.4927  -4.32  -0.28  -0.90 -0.12  -20.99933      5.597247 
1 1 1 9   1  22 f 115.358 2.2851 82.699  352.700 352.700 141.597  7.4450  124.942  7.4450  0.80   -0.10  -0.23 0.06   7.219170       4.570240 
1 1 1 9   1  23 o 74.325  2.7697 50.515  113.700 113.700 55.599   5.8223  54.978   5.8223  -0.03  0.06   0.27  0.29   0.4173660      5.539303 
1 1 1 9   1  24 o 85.062  3.4518 53.743  306.400 306.400 71.348   8.3040  73.591   8.3040  0.05   -0.07  0.02  0.08   -1.318474      6.903615 
1 1 1 9   1  25 o 83.701  3.3015 76.088  332.100 332.100 62.519   7.7790  78.267   7.7790  2.42   -1.28  -0.88 1.29   -9.407883      6.602966 
1 1 1 9   1  26 o 255.288 2.6967 248.804 229.500 229.500 645.945  19.471  659.070  19.471  -0.11  -0.13  0.01  -0.06  -2.570480      5.393468 
1 1 1 9   1  27 o 128.130 2.2320 121.472 170.400 170.400 179.061  8.0654  150.235  8.0654  -1.87  0.32   -0.34 0.12   11.24853       4.463912 
1 1 1 9   1  28 o 229.429 2.6477 223.554 133.300 133.300 521.147  17.181  533.269  17.181  -0.19  0.20   0.01  0.16   -2.641769      5.295386 
1 1 1 9   1  29 o 114.025 2.2090 109.762 299.900 299.900 150.617  7.0632  111.197  7.0632  1.85   -3.22  0.31  0.53   17.28577       4.418059 
1 1 1 9   1  30 o 266.236 3.0561 259.343 53.800  53.800  686.416  23.003  735.094  23.003  0.85   1.16   0.13  -0.42  -9.141998      6.112170 
1 1 1 9   1  31 o 212.039 3.1552 206.313 130.100 130.100 425.078  18.899  477.336  18.899  -1.57  1.87   0.12  0.71   -12.32269      6.310321 
1 1 1 9   1  32 o 115.859 2.6810 111.716 17.800  17.800  112.104  8.6858  158.969  8.6858  2.75   0.89   -0.26 -0.19  -20.22508      5.362093 
1 1 1 9   1  33 o 82.906  3.7013 74.488  175.900 175.900 50.206   8.3994  90.771   8.3994  -2.07  0.15   -0.16 0.02   -24.46461      7.402565 
1 1 1 9   1  34 o 189.173 3.0130 184.282 254.200 254.200 330.823  16.083  387.949  16.083  -0.45  -1.61  0.18  -0.11  -15.09883      6.026036 
1 1 1 9   1  35 o 56.244  8.7822 41.115  0.0000  0.0000  32.023   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   1  36 o 70.596  8.1798 64.382  0.0000  0.0000  50.444   11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   1  37 o 106.213 4.0547 101.544 137.600 137.600 135.298  12.026  93.682   12.026  -1.31  1.20   -0.02 0.22   19.59052       8.109490 
1 1 1 9   1  38 o 63.894  10.158 58.096  0.0000  0.0000  41.806   12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   1  39 o 102.873 7.0747 98.581  0.0000  0.0000  107.284  14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   1  40 o 109.471 6.8444 105.818 0.0000  0.0000  121.696  14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   1  41 o 102.371 6.8296 99.779  0.0000  0.0000  106.711  13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   1  42 o 44.787  14.368 37.406  0.0000  0.0000  21.858   14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   1  43 o 64.958  13.956 60.836  0.0000  0.0000  47.676   17.610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   1  44 o 38.984  16.539 32.167  0.0000  0.0000  7.7790   22.430  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   2  0  o 94.067  1.9031 12.192  203.600 203.600 92.919   5.0588  84.233   5.0588  -1.54  -0.67  -1.46 -1.58  4.616783       3.806114 
1 1 1 9   2  1  o 154.771 2.3437 148.271 155.400 155.400 288.110  10.118  195.717  10.118  -9.21  4.22   -1.37 1.59   29.84854       4.687438 
1 1 1 9   2  2  o 316.540 4.0733 309.396 4.7000  4.7000  979.871  36.461  1028.21  36.461  1.32   0.11   -0.86 -0.14  -7.636414      8.146699 
1 1 1 9   2  3  o 140.278 2.1512 130.612 28.600  28.600  165.507  8.4472  230.984  8.4472  5.35   2.92   -0.64 -0.99  -23.33844      4.302483 
1 1 1 9   2  4  o 163.950 2.6043 137.825 70.500  70.500  275.272  12.074  262.816  12.074  0.24   0.66   0.49  -0.40  3.798721       5.208572 
1 1 1 9   2  5  o 288.079 4.0214 279.540 121.800 121.800 792.029  32.739  871.633  32.739  -0.70  1.12   0.11  0.23   -13.81631      8.042846 
1 1 1 9   2  6  o 360.965 6.1729 352.386 226.400 226.400 1235.39  62.948  1382.09  62.948  -2.39  -2.51  0.07  -1.45  -20.32108      12.34580 
1 1 1 9   2  7  o 320.631 3.4193 312.419 32.600  32.600  1086.82  30.973  972.808  30.973  3.08   1.97   -0.42 -0.90  17.77945       6.838530 
1 1 1 9   2  8  o 122.528 1.7970 105.824 193.300 193.300 135.441  6.2041  165.650  6.2041  -4.16  -0.98  -1.61 -0.80  -12.32751      3.594008 
1 1 1 9   2  9  o 392.269 3.9964 382.711 231.800 231.800 1515.43  44.336  1565.35  44.336  -0.47  -0.60  0.09  -0.39  -6.362915      7.992774 
1 1 1 9   2  10 o 75.642  1.6140 52.126  89.600  89.600  50.874   3.4361  63.950   3.4361  0.03   3.94   2.93  -0.04  -8.643616      3.227901 
1 1 1 9   2  11 o 528.777 4.7845 515.202 205.500 205.500 2874.52  71.538  2725.04  71.538  -1.08  -0.51  -0.16 -0.19  14.13373       9.569032 
1 1 1 9   2  12 f 206.280 2.1443 199.531 225.200 225.200 442.307  12.504  409.234  12.504  -2.41  -2.42  0.02  -2.96  8.016479       4.288569 
1 1 1 9   2  13 o 633.252 5.6283 617.078 21.400  21.400  3802.46  100.698 4236.23  100.698 4.15   1.63   -0.54 -0.50  -34.24890      11.25655 
1 1 1 9   2  14 o 539.492 5.3808 525.367 330.900 330.900 2779.78  82.038  3053.29  82.038  2.59   -1.44  -0.29 0.47   -25.34851      10.76151 
1 1 1 9   2  15 o 322.744 3.0807 314.573 27.400  27.400  964.599  28.062  1122.76  28.062  2.09   1.09   -0.12 -0.18  -24.50201      6.161416 
1 1 1 9   2  16 o 272.849 2.6776 265.034 233.600 233.600 687.609  20.617  804.198  20.617  -2.18  -2.95  0.18  -0.59  -21.36526      5.355285 
1 1 1 9   2  17 o 265.392 2.7868 257.863 168.800 168.800 673.530  20.903  736.430  20.903  -2.01  0.40   -0.59 0.25   -11.85043      5.573565 
1 1 1 9   2  18 o 581.304 5.7908 566.934 351.000 351.000 3410.94  95.210  3361.16  95.210  0.56   -0.09  -0.77 0.25   4.281372       11.58167 
1 1 1 9   2  19 o 210.890 2.8251 204.223 16.100  16.100  457.053  16.847  433.096  16.847  1.06   0.31   -0.69 -0.43  5.680084       5.650147 
1 1 1 9   2  20 o 214.174 3.0446 202.777 181.100 181.100 433.621  18.421  485.211  18.421  -1.36  -0.03  -0.29 -0.01  -12.04387      6.089162 
1 1 1 9   2  21 o 120.530 2.7018 94.320  285.900 285.900 145.272  9.2107  145.463  9.2107  0.00   -0.01  0.34  0.21   -0.7919312E-01 5.403624 
1 1 1 9   2  22 o 214.488 3.0716 204.541 320.200 320.200 415.629  18.565  507.641  18.565  4.11   -3.42  -0.19 1.04   -21.44923      6.143262 
1 1 1 9   2  23 o 75.224  3.2032 61.198  185.700 185.700 63.807   6.7768  49.919   6.7768  -1.79  -0.18  -0.66 -0.13  9.230896       6.406313 
1 1 1 9   2  24 o 246.145 3.1222 239.277 359.100 359.100 575.266  21.714  638.930  21.714  3.10   -0.05  -0.99 0.03   -12.93222      6.244438 
1 1 1 9   2  25 o 235.240 2.8009 228.074 257.000 257.000 586.720  18.612  522.292  18.612  -0.80  -3.46  0.93  -0.45  13.69398       5.601802 
1 1 1 9   2  26 o 127.947 2.3819 119.620 255.500 255.500 190.180  8.5426  139.497  8.5426  -1.42  -5.50  0.95  -0.53  19.80621       4.763779 
1 1 1 9   2  27 o 121.153 2.2702 116.966 151.500 151.500 145.177  7.7790  148.708  7.7790  -0.27  0.14   -0.30 0.46   -1.457481      4.540471 
1 1 1 9   2  28 o 100.965 2.4462 96.677  117.000 117.000 81.895   6.8723  124.464  6.8723  -1.91  3.75   0.32  0.43   -21.08156      4.892478 
1 1 1 9   2  29 o 62.032  3.0588 52.558  52.800  52.800  46.054   5.2974  31.737   5.2974  1.58   2.08   0.25  -0.88  11.54026       6.117547 
1 1 1 9   2  30 o 166.617 2.5132 162.316 42.400  42.400  290.115  11.836  266.300  11.836  0.51   0.47   -0.01 -0.14  7.146439       5.026378 
1 1 1 9   2  31 o 159.905 2.6813 155.398 258.100 258.100 247.927  12.122  264.630  12.122  -0.17  -0.80  0.35  -0.15  -5.222931      5.362512 
1 1 1 9   2  32 o 173.653 2.5464 169.152 262.200 262.200 293.933  12.504  310.445  12.504  -0.09  -0.69  0.30  -0.08  -4.754456      5.092889 
1 1 1 9   2  33 o 64.571  4.5214 53.014  37.300  37.300  41.043   8.2563  42.856   8.2563  0.06   0.05   -0.02 -0.08  -1.404278      9.042843 
1 1 1 9   2  34 o 41.840  11.986 25.415  0.0000  0.0000  18.326   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   2  35 o 121.048 2.9977 117.318 217.100 217.100 150.904  10.261  143.029  10.261  -0.34  -0.26  -0.08 -0.28  3.252625       5.995443 
1 1 1 9   2  36 o 34.819  12.312 27.417  0.0000  0.0000  10.977   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   2  37 o 51.773  10.689 41.570  0.0000  0.0000  28.396   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   2  38 o 125.138 3.9507 120.997 106.600 106.600 157.299  13.983  158.253  13.983  -0.01  0.02   0.07  0.05   -0.3813782     7.901339 
1 1 1 9   2  39 f 30.823  12.607 22.767  0.0000  0.0000  4.1997   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   2  40 o 45.818  14.408 38.355  0.0000  0.0000  22.573   14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   2  41 o 35.937  14.473 30.319  0.0000  0.0000  8.1608   15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   2  42 o 98.745  10.053 95.327  0.0000  0.0000  101.939  19.853  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   2  43 o 91.504  10.483 88.274  0.0000  0.0000  88.290   19.185  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   2  44 o 37.982  16.151 23.045  0.0000  0.0000  6.8245   21.476  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   3  0  o 121.506 1.6386 107.321 188.800 188.800 147.945  5.6314  147.420  5.6314  -0.06  -0.01  -0.92 -0.29  0.2160187      3.277239 
1 1 1 9   3  1  o 124.524 2.1546 47.927  345.900 345.900 153.051  7.5881  157.251  7.5881  0.12   -0.03  -0.07 0.04   -1.686310      4.309199 
1 1 1 9   3  2  o 465.162 5.7022 453.825 188.200 188.200 2182.61  75.022  2160.42  75.022  -0.19  -0.03  -0.29 -0.09  2.385345       11.40447 
1 1 1 9   3  3  o 141.833 2.0722 135.985 42.800  42.800  239.861  8.2085  166.032  8.2085  10.69  9.90   -0.39 -4.98  26.02681       4.144443 
1 1 1 9   3  4  o 494.272 6.2487 481.673 190.500 190.500 2389.11  87.335  2515.97  87.335  -1.06  -0.20  -0.34 -0.13  -12.83203      12.49732 
1 1 1 9   3  5  o 326.189 5.6158 314.271 226.900 226.900 901.365  51.303  1246.17  51.303  -9.46  -10.10 0.19  -2.96  -52.85385      11.23164 
1 1 1 9   3  6  o 418.686 5.6106 408.976 346.000 346.000 1842.24  66.384  1674.02  66.384  3.05   -0.76  -0.93 0.50   20.08997       11.22113 
1 1 1 9   3  7  o 212.189 2.3961 204.449 131.500 131.500 500.435  14.317  403.030  14.317  -2.89  3.27   0.08  0.63   22.95236       4.792114 
1 1 1 9   3  8  o 252.435 2.7782 245.846 73.800  73.800  597.267  19.805  679.114  19.805  1.58   5.43   1.99  -1.27  -16.21146      5.556394 
1 1 1 9   3  9  o 531.562 7.4669 518.977 27.000  27.000  2725.43  112.199 2945.24  112.199 2.76   1.41   -0.89 -1.23  -20.67651      14.93371 
1 1 1 9   3  10 o 97.463  1.9447 91.547  35.900  35.900  51.399   4.8201  151.906  4.8201  25.31  18.34  -1.76 -5.36  -51.56134      3.889469 
1 1 1 9   3  11 o 424.314 3.8618 414.182 243.600 243.600 1837.28  46.340  1766.51  46.340  -0.73  -1.48  0.63  -0.83  8.339905       7.723564 
1 1 1 9   3  12 o 137.479 1.5833 121.562 143.300 143.300 191.421  6.1564  186.649  6.1564  -0.33  0.25   -0.23 0.76   1.735687       3.166669 
1 1 1 9   3  13 o 195.206 2.0896 182.109 173.700 173.700 329.917  11.454  436.055  11.454  -10.40 1.16   -2.32 0.52   -27.18631      4.179292 
1 1 1 9   3  14 o 556.983 5.1231 543.926 61.000  61.000  3154.90  80.701  3058.92  80.701  0.87   1.57   0.91  -1.46  8.615479       10.24621 
1 1 1 9   3  15 o 270.579 2.9380 262.596 10.800  10.800  753.897  22.478  711.375  22.478  1.53   0.29   -0.82 -0.33  7.857605       5.876070 
1 1 1 9   3  16 o 223.287 2.4444 209.986 50.300  50.300  555.174  15.367  445.313  15.367  5.97   7.20   0.52  -2.78  24.60085       4.888701 
1 1 1 9   3  17 o 175.874 2.0148 149.697 180.100 180.100 312.020  10.022  306.770  10.022  -0.12  -0.00  -0.12 -0.00  1.492447       4.029501 
1 1 1 9   3  18 o 91.058  1.8024 70.657  40.100  40.100  90.246   4.6292  75.929   4.6292  0.72   0.61   -0.04 -0.24  7.861610       3.604884 
1 1 1 9   3  19 o 246.372 3.3493 231.628 11.100  11.100  597.887  23.337  617.216  23.337  0.40   0.08   -0.25 -0.10  -3.922546      6.698547 
1 1 1 9   3  20 o 290.367 4.4458 283.143 47.300  47.300  831.544  36.509  857.697  36.509  0.32   0.35   0.03  -0.38  -4.503387      8.891529 
1 1 1 9   3  21 o 260.282 3.3714 252.378 209.000 209.000 691.045  24.817  665.417  24.817  -0.31  -0.17  -0.07 -0.11  4.923096       6.742805 
1 1 1 9   3  22 o 79.744  3.8562 68.579  228.400 228.400 78.363   8.5426  50.540   8.5426  -3.28  -3.68  0.21  -1.78  17.44524       7.712348 
1 1 1 9   3  23 o 260.969 3.1954 254.300 23.600  23.600  658.831  23.576  705.314  23.576  0.71   0.31   -0.09 -0.10  -8.905884      6.390733 
1 1 1 9   3  24 o 416.543 4.6345 406.037 257.500 257.500 1891.54  54.453  1595.84  54.453  -0.86  -3.89  0.33  -0.15  35.49435       9.268969 
1 1 1 9   3  25 f 183.237 2.5879 175.722 82.000  82.000  342.897  13.410  329.392  13.410  0.06   0.43   0.19  -0.05  3.685364       5.175851 
1 1 1 9   3  26 o 284.638 3.2640 277.557 14.500  14.500  856.552  26.248  768.167  26.248  3.71   0.96   -0.97 -0.54  15.52585       6.527951 
1 1 1 9   3  27 o 44.764  4.5292 19.629  57.300  57.300  25.055   5.4883  16.226   5.4883  0.80   1.24   0.23  -0.51  10.41737       9.058384 
1 1 1 9   3  28 o 216.578 2.5293 210.333 46.500  46.500  526.110  15.415  416.536  15.415  5.60   5.90   0.08  -1.44  25.29675       5.058636 
1 1 1 9   3  29 o 187.964 2.8456 183.314 50.300  50.300  355.210  15.129  352.824  15.129  0.04   0.05   0.03  -0.16  0.6347504      5.691260 
1 1 1 9   3  30 o 173.105 2.5320 168.314 330.400 330.400 274.223  12.361  327.292  12.361  2.74   -1.55  -0.32 0.53   -15.32861      5.063959 
1 1 1 9   3  31 o 123.090 2.6595 117.129 68.400  68.400  149.615  9.2585  154.053  9.2585  0.10   0.25   0.24  -0.23  -1.802872      5.319075 
1 1 1 9   3  32 o 147.507 2.7282 143.734 6.8000  6.8000  202.016  11.358  234.707  11.358  2.61   0.31   -0.86 -0.21  -11.08119      5.456415 
1 1 1 9   3  33 o 270.327 3.3269 263.454 261.700 261.700 786.159  25.389  681.977  25.389  -0.37  -2.55  0.33  -0.10  19.26953       6.653832 
1 1 1 9   3  34 o 96.878  3.8897 90.889  305.800 305.800 100.316  10.642  88.480   10.642  0.08   -0.12  0.00  0.01   6.108498       7.779475 
1 1 1 9   3  35 o 206.769 3.0367 201.557 295.400 295.400 441.782  17.753  416.059  17.753  0.11   -0.23  0.02  0.03   6.220306       6.073347 
1 1 1 9   3  36 o 146.042 3.1772 142.365 173.700 173.700 213.231  13.124  214.902  13.124  -0.06  0.01   -0.22 0.05   -0.5718689     6.354491 
1 1 1 9   3  37 o 113.411 3.7570 110.110 309.000 309.000 120.026  12.026  139.116  12.026  0.17   -0.21  0.01  0.02   -8.416138      7.513901 
1 1 1 9   3  38 o 63.932  8.9578 50.061  0.0000  0.0000  41.711   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   3  39 o 136.595 6.1666 133.135 0.0000  0.0000  188.653  16.847  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   3  40 o 140.670 6.1237 137.109 0.0000  0.0000  200.537  17.228  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   3  41 o 66.958  12.719 59.868  0.0000  0.0000  49.156   16.417  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   3  42 o 80.533  10.667 76.002  0.0000  0.0000  68.389   17.181  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   3  43 o 48.310  18.272 44.487  0.0000  0.0000  24.244   24.196  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   3  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   3  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   4  0  o 194.345 2.3571 180.201 74.200  74.200  404.652  12.933  352.013  12.933  1.08   3.81   1.26  -0.78  13.54283       4.714214 
1 1 1 9   4  1  o 235.484 3.4874 225.742 262.800 262.800 478.720  23.051  637.069  23.051  -1.49  -11.91 2.95  -0.75  -33.62192      6.974790 
1 1 1 9   4  2  o 308.143 4.2476 298.972 222.800 222.800 879.221  36.938  1025.30  36.938  -3.43  -3.18  -0.09 -1.15  -23.70383      8.495224 
1 1 1 9   4  3  o 167.364 3.0161 157.728 214.600 214.600 269.498  14.269  291.308  14.269  -0.31  -0.21  -0.02 -0.06  -6.515701      6.032229 
1 1 1 9   4  4  o 84.577  1.7396 71.564  359.500 359.500 77.265   4.1520  66.050   4.1520  1.17   -0.01  -0.46 0.01   6.630135       3.479287 
1 1 1 9   4  5  o 388.575 5.2976 380.023 243.200 243.200 1514.76  58.223  1510.56  58.223  -0.04  -0.09  0.74  -1.01  0.5403748      10.59516 
1 1 1 9   4  6  o 387.228 5.2128 377.824 42.200  42.200  1462.22  57.078  1542.16  57.078  0.90   0.81   -0.05 -0.53  -10.32181      10.42563 
1 1 1 9   4  7  o 433.868 5.8377 423.242 36.700  36.700  1772.76  71.538  2002.74  71.538  3.29   2.45   -0.31 -1.05  -26.50369      11.67546 
1 1 1 9   4  8  o 338.651 5.1662 330.035 49.200  49.200  1011.56  49.204  1293.94  49.204  4.86   5.63   0.18  -1.21  -41.69241      10.33235 
1 1 1 9   4  9  o 399.112 4.0670 389.067 105.400 105.400 1600.57  45.911  1587.83  45.911  -0.02  0.08   0.06  0.04   1.596344       8.134021 
1 1 1 9   4  10 o 761.494 7.4987 742.095 282.700 282.700 5995.10  161.451 5636.83  161.451 0.28   -1.24  0.18  0.08   23.52374       14.99732 
1 1 1 9   4  11 o 393.442 4.0917 381.523 42.200  42.200  1573.32  45.529  1525.41  45.529  1.25   1.13   -0.21 -2.17  6.089203       8.183320 
1 1 1 9   4  12 o 523.836 4.7872 509.951 47.200  47.200  2876.85  70.870  2620.82  70.870  2.39   2.58   0.06  -0.72  24.43890       9.574319 
1 1 1 9   4  13 o 379.227 3.4924 368.068 232.900 232.900 1325.06  37.368  1557.81  37.368  -5.06  -6.69  0.53  -1.86  -30.68747      6.984775 
1 1 1 9   4  14 o 237.674 2.7702 230.193 266.700 266.700 497.667  18.517  636.878  18.517  -0.59  -10.23 2.59  -0.30  -29.28616      5.540476 
1 1 1 9   4  15 o 331.394 3.1621 323.141 328.300 328.300 1083.77  29.637  1113.97  29.637  0.25   -0.16  -0.05 0.09   -4.557922      6.324126 
1 1 1 9   4  16 o 511.745 5.2200 498.850 348.000 348.000 2578.10  75.547  2668.06  75.547  0.36   -0.08  -0.07 0.03   -8.789581      10.43993 
1 1 1 9   4  17 o 199.399 2.2424 192.735 54.900  54.900  396.205  12.647  399.260  12.647  0.14   0.20   0.66  -1.82  -0.7658844     4.484845 
1 1 1 9   4  18 o 288.632 3.2000 279.859 264.500 264.500 926.277  26.010  746.023  26.010  -0.96  -9.94  2.39  -0.47  31.22559       6.400028 
1 1 1 9   4  19 o 409.361 4.4558 398.304 237.700 237.700 1764.41  51.542  1594.94  51.542  -1.58  -2.50  0.29  -0.62  20.69910       8.911604 
1 1 1 9   4  20 o 146.833 2.9097 129.284 270.100 270.100 225.973  12.074  205.786  12.074  0.00   -1.36  0.86  0.00   6.874222       5.819370 
1 1 1 9   4  21 f 505.098 5.5422 492.253 128.800 128.800 2584.54  79.174  2534.58  79.174  -0.14  0.18   0.02  0.08   4.946289       11.08432 
1 1 1 9   4  22 o 190.618 3.0108 182.989 265.300 265.300 351.727  16.226  375.923  16.226  -0.13  -1.60  1.04  -0.17  -6.346741      6.021676 
1 1 1 9   4  23 o 160.440 2.6356 150.568 66.500  66.500  292.453  11.883  225.067  11.883  1.80   4.12   0.45  -0.49  21.00056       5.271119 
1 1 1 9   4  24 o 217.073 2.7976 209.376 77.600  77.600  543.577  17.038  405.034  17.038  2.65   12.07  2.09  -0.96  31.91164       5.595107 
1 1 1 9   4  25 o 125.305 2.5706 119.605 3.5000  3.5000  175.290  9.0676  140.070  9.0676  2.93   0.18   -0.61 -0.08  14.05390       5.141134 
1 1 1 9   4  26 o 158.652 2.1719 152.864 60.900  60.900  265.441  9.7357  238.811  9.7357  0.41   0.73   0.06  -0.10  8.392624       4.343742 
1 1 1 9   4  27 o 66.533  2.9427 59.310  333.700 333.700 45.624   5.5360  43.095   5.5360  0.17   -0.08  -0.10 0.13   1.900841       5.885404 
1 1 1 9   4  28 o 177.753 2.3794 172.789 232.400 232.400 343.422  11.931  290.449  11.931  -1.96  -2.54  0.17  -0.63  14.90089       4.758710 
1 1 1 9   4  29 o 160.994 2.3277 155.118 181.600 181.600 268.734  10.595  250.551  10.595  -0.39  -0.01  -0.07 -0.00  5.647049       4.655498 
1 1 1 9   4  30 o 190.772 2.7335 186.164 228.900 228.900 372.582  14.747  356.881  14.747  -0.54  -0.62  0.09  -0.62  4.115189       5.466917 
1 1 1 9   4  31 o 220.973 2.8558 215.390 225.700 225.700 492.274  17.849  486.690  17.849  -0.06  -0.07  0.00  -0.09  1.263428       5.711626 
1 1 1 9   4  32 o 133.330 2.6071 129.969 300.200 300.200 180.636  9.8312  175.625  9.8312  0.05   -0.09  0.02  0.04   1.879181       5.214286 
1 1 1 9   4  33 f 190.512 2.9758 185.735 271.800 271.800 364.230  16.035  363.562  16.035  0.00   -0.01  0.10  0.01   0.1753540      5.951675 
1 1 1 9   4  34 o 182.214 3.2463 177.725 32.500  32.500  355.401  16.703  311.591  16.703  1.06   0.67   -0.09 -0.19  12.02176       6.492593 
1 1 1 9   4  35 o 186.419 2.9661 181.714 320.600 320.600 322.710  15.606  375.541  15.606  0.53   -0.44  -0.01 0.04   -14.16983      5.932269 
1 1 1 9   4  36 o 39.098  12.087 31.881  0.0000  0.0000  15.749   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   4  37 o 37.863  11.861 30.029  0.0000  0.0000  14.747   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   4  38 o 75.101  8.8647 70.159  0.0000  0.0000  57.603   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   4  39 o 79.359  9.8023 74.317  0.0000  0.0000  64.905   15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   4  40 o 112.320 8.1580 107.816 0.0000  0.0000  129.332  18.326  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   4  41 o 117.989 7.0581 115.001 0.0000  0.0000  142.218  16.656  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   4  42 o 66.976  13.832 59.878  0.0000  0.0000  50.540   17.897  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   4  43 o 60.326  17.321 57.258  0.0000  0.0000  44.336   22.001  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   4  44 o 46.282  17.310 30.884  0.0000  0.0000  23.480   21.571  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   4  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   4  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   4  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   5  0  o 176.672 1.9153 170.613 105.100 105.100 358.647  9.4971  268.973  9.4971  -2.21  8.18   1.48  0.86   25.37849       3.830634 
1 1 1 9   5  1  o 123.347 1.8827 71.939  205.700 205.700 169.516  6.5382  135.775  6.5382  -1.95  -0.94  -0.24 -0.30  13.67720       3.765449 
1 1 1 9   5  2  o 287.067 4.7252 280.197 25.100  25.100  760.722  38.275  892.202  38.275  5.48   2.57   -1.52 -1.83  -22.90057      9.450410 
1 1 1 9   5  3  o 259.297 2.7314 246.561 117.000 117.000 603.471  19.949  745.545  19.949  -3.49  6.86   0.89  1.22   -27.39612      5.462863 
1 1 1 9   5  4  o 271.690 3.1567 266.412 52.200  52.200  709.848  24.244  767.833  24.244  2.36   3.04   0.70  -2.74  -10.67114      6.313405 
1 1 1 9   5  5  o 208.111 3.0153 201.350 342.100 342.100 485.545  17.658  384.036  17.658  5.85   -1.89  -1.07 0.77   24.38824       6.030698 
1 1 1 9   5  6  o 298.285 4.0954 290.470 118.700 118.700 889.004  34.552  891.963  34.552  -0.02  0.04   0.16  0.25   -0.4959717     8.190864 
1 1 1 9   5  7  o 313.617 4.5032 303.573 236.600 236.600 982.448  39.945  986.600  39.945  -0.04  -0.06  0.13  -0.29  -0.6619568     9.006360 
1 1 1 9   5  8  o 566.463 6.3595 552.045 41.200  41.200  3226.43  101.891 3203.86  101.891 0.06   0.06   -0.01 -0.09  1.992493       12.71894 
1 1 1 9   5  9  o 551.456 5.5381 537.764 102.400 102.400 3053.48  86.381  3037.97  86.381  -0.03  0.15   0.43  0.20   1.406311       11.07622 
1 1 1 9   5  10 o 252.236 2.7911 241.853 276.900 276.900 611.727  19.901  661.742  19.901  0.28   -2.30  1.03  0.25   -9.914246      5.582166 
1 1 1 9   5  11 o 431.332 4.4292 420.594 76.200  76.200  1908.20  54.024  1817.24  54.024  0.27   1.09   0.33  -0.17  10.54428       8.858381 
1 1 1 9   5  12 o 475.048 4.7717 462.535 274.200 274.200 2193.30  64.093  2326.79  64.093  0.12   -1.61  0.48  0.07   -14.04959      9.543415 
1 1 1 9   5  13 o 498.351 4.5775 485.639 291.800 291.800 2597.62  64.475  2377.66  64.475  0.43   -1.07  0.07  0.06   22.06879       9.155072 
1 1 1 9   5  14 o 538.545 5.3790 524.861 304.400 304.400 3010.72  81.895  2800.93  81.895  0.40   -0.58  0.02  0.05   19.47797       10.75799 
1 1 1 9   5  15 o 217.475 2.3579 208.202 61.000  61.000  413.768  14.413  536.419  14.413  5.91   10.67  1.90  -3.04  -28.19888      4.715858 
1 1 1 9   5  16 o 291.869 2.9739 284.457 287.500 287.500 893.109  24.530  812.598  24.530  0.97   -3.08  1.01  0.71   13.79224       5.947874 
1 1 1 9   5  17 o 94.419  1.8750 85.485  43.500  43.500  70.488   4.9156  110.052  4.9156  6.30   5.99   -0.15 -2.92  -20.95086      3.750031 
1 1 1 9   5  18 o 110.783 2.3421 86.676  333.600 333.600 137.445  7.3018  108.954  7.3018  1.36   -0.67  -0.16 0.21   12.85902       4.684203 
1 1 1 9   5  19 o 371.027 4.1310 362.013 87.900  87.900  1425.14  43.333  1333.03  43.333  0.05   1.47   0.43  -0.03  12.41254       8.262007 
1 1 1 9   5  20 f 231.680 3.1098 215.042 82.900  82.900  539.759  20.378  534.844  20.378  0.03   0.25   0.93  -0.23  1.060867       6.219653 
1 1 1 9   5  21 o 144.557 2.5181 136.415 59.200  59.200  256.565  10.118  166.509  10.118  9.05   15.15  2.11  -3.91  31.14864       5.036103 
1 1 1 9   5  22 o 284.673 3.4187 276.895 140.600 140.600 887.095  27.441  739.628  27.441  -3.00  2.47   -0.08 0.42   25.90115       6.837424 
1 1 1 9   5  23 o 195.140 2.8450 186.958 215.600 215.600 374.873  15.701  387.710  15.701  -0.52  -0.37  -0.19 -0.56  -3.289368      5.690070 
1 1 1 9   5  24 o 97.283  2.5763 91.149  60.200  60.200  85.665   7.0632  104.277  7.0632  1.21   2.12   0.47  -0.80  -9.566132      5.152570 
1 1 1 9   5  25 o 196.281 2.3211 191.590 92.100  92.100  382.699  12.885  388.665  12.885  -0.01  0.29   0.46  0.03   -1.519638      4.642127 
1 1 1 9   5  26 o 219.234 2.5277 213.159 290.700 290.700 510.075  15.653  453.379  15.653  1.13   -2.99  0.64  0.56   12.93053       5.055401 
1 1 1 9   5  27 o 220.870 2.5231 215.188 77.400  77.400  465.739  15.749  511.888  15.749  0.28   1.26   0.20  -0.10  -10.44714      5.046206 
1 1 1 9   5  28 o 249.167 2.7521 242.933 358.500 358.500 654.822  19.376  590.108  19.376  1.02   -0.03  -0.10 0.01   12.98607       5.504290 
1 1 1 9   5  29 f 73.783  2.7514 65.212  212.900 212.900 59.178   5.7269  50.110   5.7269  -0.28  -0.18  -0.02 -0.04  6.144798       5.502753 
1 1 1 9   5  30 o 55.194  4.7919 50.355  133.600 133.600 47.629   6.6336  17.992   6.6336  -1.31  1.37   0.01  0.15   27.40148       9.583771 
1 1 1 9   5  31 o 190.579 2.6562 185.776 28.400  28.400  359.410  14.317  368.525  14.317  0.15   0.08   -0.04 -0.07  -2.391479      5.312436 
1 1 1 9   5  32 o 163.376 2.7304 159.292 312.400 312.400 251.220  12.599  284.292  12.599  0.95   -1.05  0.03  0.31   -10.12167      5.460895 
1 1 1 9   5  33 o 284.793 3.4187 277.579 39.700  39.700  804.867  27.537  823.431  27.537  0.03   0.03   -0.00 -0.00  -3.259308      6.837381 
1 1 1 9   5  34 o 111.095 3.3726 104.027 41.500  41.500  138.209  10.547  110.338  10.547  0.81   0.72   -0.02 -0.16  12.54370       6.745241 
1 1 1 9   5  35 f 64.642  8.0841 58.844  0.0000  0.0000  42.284   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   5  36 o 82.916  7.7414 77.718  0.0000  0.0000  69.629   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   5  37 o 54.607  10.649 48.453  0.0000  0.0000  31.641   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   5  38 o 154.371 3.7121 150.467 97.200  97.200  223.826  16.178  257.137  16.178  -0.08  0.65   0.09  0.02   -10.78943      7.424265 
1 1 1 9   5  39 o 38.633  12.838 27.116  0.0000  0.0000  15.272   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   5  40 o 24.145  11.207 13.878  0.0000  0.0000  -9.9266  12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   5  41 o 95.205  10.552 92.249  0.0000  0.0000  95.305   20.092  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   5  42 o 74.798  15.172 69.325  0.0000  0.0000  64.046   21.905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   5  43 o 134.825 9.3979 131.410 0.0000  0.0000  191.660  25.341  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   5  44 o 82.449  12.792 78.434  0.0000  0.0000  75.595   21.094  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   5  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   5  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   6  0  o 338.163 3.4298 329.269 66.700  66.700  1099.75  32.786  1189.52  32.786  0.86   2.00   0.43  -0.46  -13.27307      6.859685 
1 1 1 9   6  1  o 780.103 8.9891 760.318 145.700 145.700 6118.47  198.341 6100.62  198.341 -0.02  0.01   -0.01 0.04   1.144043       17.97822 
1 1 1 9   6  2  o 846.167 8.9396 824.590 312.800 312.800 7694.41  213.565 6698.17  213.565 3.35   -3.62  0.05  0.64   58.86786       17.87921 
1 1 1 9   6  3  f 393.967 3.8555 383.531 335.400 335.400 1593.03  42.952  1513.90  42.952  1.69   -0.77  -0.60 0.69   10.04230       7.711013 
1 1 1 9   6  4  o 258.132 2.8781 248.501 354.000 354.000 695.435  20.999  638.357  20.999  3.46   -0.36  -1.93 0.41   11.05597       5.756146 
1 1 1 9   6  5  o 139.844 2.0046 130.883 175.600 175.600 186.315  7.9222  205.118  7.9222  -0.96  0.07   -0.32 0.05   -6.722931      4.009238 
1 1 1 9   6  6  o 419.743 6.8490 408.592 102.000 102.000 1991.24  80.845  1554.23  80.845  -0.97  4.58   0.43  0.19   52.05679       13.69807 
1 1 1 9   6  7  o 316.543 3.4775 308.298 124.000 124.000 1042.87  31.116  963.167  31.116  -1.50  2.22   0.40  1.00   12.58899       6.954965 
1 1 1 9   6  8  o 324.520 3.5130 314.676 331.300 331.300 970.421  32.166  1140.65  32.166  5.82   -3.19  -0.83 1.30   -26.22830      7.025954 
1 1 1 9   6  9  o 280.451 3.0219 269.159 105.000 105.000 817.370  23.957  757.047  23.957  -0.35  1.30   0.31  0.18   10.75467       6.043778 
1 1 1 9   6  10 o 224.663 2.5623 216.675 242.700 242.700 523.438  16.274  486.738  16.274  -0.76  -1.47  0.48  -0.67  8.167740       5.124597 
1 1 1 9   6  11 o 72.048  1.9728 24.074  142.800 142.800 47.485   4.0088  56.553   4.0088  -1.40  1.06   -0.36 1.30   -6.292740      3.945689 
1 1 1 9   6  12 o 356.507 3.7110 348.069 279.400 279.400 1293.47  37.416  1250.56  37.416  0.14   -0.85  0.53  0.18   6.017273       7.421942 
1 1 1 9   6  13 o 390.237 4.0933 379.641 116.500 116.500 1457.68  45.147  1592.41  45.147  -1.38  2.77   0.59  0.78   -17.26193      8.186601 
1 1 1 9   6  14 o 90.011  1.6122 57.066  124.300 124.300 81.799   4.1043  80.272   4.1043  -0.05  0.07   0.06  0.16   0.8483200      3.224324 
1 1 1 9   6  15 o 151.875 1.9331 137.864 46.500  46.500  230.603  8.3040  230.841  8.3040  0.01   0.01   0.01  -0.23  -0.7856750E-01 3.866207 
1 1 1 9   6  16 o 96.873  1.8121 84.810  102.600 102.600 109.813  4.9156  79.174   4.9156  -0.63  2.81   0.50  0.24   15.81390       3.624108 
1 1 1 9   6  17 o 240.397 2.5213 231.828 114.900 114.900 601.896  17.133  555.031  17.133  -0.62  1.34   0.30  0.35   9.747421       5.042618 
1 1 1 9   6  18 o 139.105 5.1924 120.521 357.000 357.000 233.562  20.140  158.062  20.140  1.20   -0.06  -0.08 0.01   27.13750       10.38482 
1 1 1 9   6  19 o 205.461 3.2447 199.164 270.500 270.500 386.947  18.803  459.869  18.803  0.03   -4.01  0.92  0.02   -17.74600      6.489391 
1 1 1 9   6  20 o 85.225  2.7518 78.666  134.400 134.400 62.996   6.5859  83.088   6.5859  -1.41  1.44   0.01  0.44   -11.78757      5.503692 
1 1 1 9   6  21 o 255.650 3.2518 249.174 107.400 107.400 718.725  23.433  593.354  23.433  -0.57  1.82   0.09  0.06   24.52010       6.503658 
1 1 1 9   6  22 o 131.967 2.4941 119.756 121.300 121.300 168.943  9.3062  179.777  9.3062  -0.16  0.26   0.03  0.07   -4.104584      4.988259 
1 1 1 9   6  23 o 74.573  2.8246 68.390  270.500 270.500 63.378   5.9178  48.488   5.9178  0.02   -1.96  0.60  0.01   9.983490       5.649178 
1 1 1 9   6  24 o 391.065 4.0647 381.169 14.100  14.100  1555.14  44.956  1513.67  44.956  0.15   0.04   -0.02 -0.01  5.302460       8.129329 
1 1 1 9   6  25 o 64.498  2.6662 51.662  283.900 283.900 51.542   4.7724  32.834   4.7724  0.91   -3.69  0.89  0.47   14.50272       5.332494 
1 1 1 9   6  26 o 34.048  5.3316 13.044  101.900 101.900 13.697   5.0110  10.595   5.0110  -0.02  0.10   0.02  0.01   4.474911       10.66327 
1 1 1 9   6  27 o 101.755 2.2592 95.640  163.800 163.800 111.006  6.4905  96.594   6.4905  -0.27  0.08   -0.02 0.01   7.082039       4.518494 
1 1 1 9   6  28 f 116.542 2.3935 111.369 335.000 335.000 126.469  7.8745  145.940  7.8745  1.50   -0.70  -0.36 0.42   -8.353813      4.786972 
1 1 1 9   6  29 f 70.762  3.4485 65.807  304.500 304.500 39.802   6.7768  61.898   6.7768  1.35   -1.96  0.17  0.44   -15.61313      6.896956 
1 1 1 9   6  30 o 156.208 2.5036 152.094 168.400 168.400 280.713  10.977  210.702  10.977  -2.91  0.60   -0.24 0.10   22.40961       5.007276 
1 1 1 9   6  31 o 117.401 2.9607 112.631 47.300  47.300  138.543  9.8312  137.827  9.8312  0.01   0.01   0.00  -0.02  0.3048782      5.921340 
1 1 1 9   6  32 o 158.709 2.8072 154.769 338.100 338.100 258.283  12.599  246.781  12.599  0.39   -0.16  -0.16 0.15   3.623459       5.614480 
1 1 1 9   6  33 o 77.657  3.6720 70.837  328.700 328.700 60.800   8.0654  60.323   8.0654  0.03   -0.02  -0.16 0.30   0.3072739      7.344016 
1 1 1 9   6  34 o 92.677  3.4819 88.049  350.400 350.400 111.197  8.8767  64.475   8.8767  3.09   -0.52  -0.33 0.11   25.20685       6.963862 
1 1 1 9   6  35 o 134.406 3.4086 130.993 10.700  10.700  194.619  12.933  168.848  12.933  0.29   0.05   -0.02 -0.01  9.586990       6.817136 
1 1 1 9   6  36 o 166.787 3.3381 162.564 18.600  18.600  304.766  15.701  255.610  15.701  0.08   0.03   -0.00 -0.00  14.73607       6.676163 
1 1 1 9   6  37 o 47.620  11.366 39.006  0.0000  0.0000  24.387   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   6  38 o 86.521  7.0052 82.087  0.0000  0.0000  76.072   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   6  39 o 88.144  8.9066 83.098  0.0000  0.0000  80.081   15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   6  40 o 165.523 6.6026 161.332 0.0000  0.0000  279.186  21.858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   6  41 f 52.961  17.023 47.358  0.0000  0.0000  32.452   20.426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   6  42 o 55.995  17.308 50.505  0.0000  0.0000  37.988   21.333  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   6  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   6  44 o 40.163  16.102 36.795  0.0000  0.0000  14.079   19.662  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   6  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   6  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   7  0  o 397.744 3.5860 389.293 6.5000  6.5000  1633.69  40.327  1533.23  40.327  3.83   0.44   -2.23 -0.52  12.62863       7.171986 
1 1 1 9   7  1  o 631.361 6.4763 615.615 155.000 155.000 3843.32  115.588 4149.37  115.588 -2.09  0.98   -0.31 0.37   -24.23767      12.95266 
1 1 1 9   7  2  o 451.018 4.2951 439.647 230.200 230.200 2065.07  54.787  2007.42  54.787  -0.16  -0.19  0.01  -0.04  6.391174       8.590199 
1 1 1 9   7  3  o 349.882 3.5077 340.659 330.000 330.000 1270.51  34.695  1180.26  34.695  2.01   -1.16  -0.39 0.67   12.89664       7.015467 
1 1 1 9   7  4  o 412.911 4.1239 401.863 161.000 161.000 1802.92  48.106  1612.74  48.106  -4.08  1.40   -0.85 0.66   23.02924       8.247712 
1 1 1 9   7  5  o 840.706 14.881 819.423 0.0000  0.0000  7110.41  250.217 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   7  6  o 252.452 2.6811 242.953 146.000 146.000 694.385  19.090  583.188  19.090  -3.70  2.49   -0.32 0.79   22.02338       5.362195 
1 1 1 9   7  7  o 461.350 4.5249 449.747 194.500 194.500 2176.98  59.035  2085.26  59.035  -0.73  -0.19  -0.17 -0.10  9.941010       9.049757 
1 1 1 9   7  8  o 285.912 3.1575 276.968 270.800 270.800 828.776  25.532  807.110  25.532  0.00   -0.26  0.11  0.00   3.789063       6.314998 
1 1 1 9   7  9  o 318.609 3.5060 310.290 81.500  81.500  1005.07  31.593  1026.59  31.593  0.05   0.36   0.29  -0.09  -3.377716      7.011971 
1 1 1 9   7  10 o 311.594 3.3737 304.085 307.000 307.000 981.302  29.732  961.783  29.732  0.20   -0.26  0.08  0.26   3.132141       6.747416 
1 1 1 9   7  11 f 93.657  1.7160 65.670  5.5000  5.5000  95.210   4.5338  80.558   4.5338  1.31   0.13   -0.46 -0.09  7.821800       3.431970 
1 1 1 9   7  12 o 249.594 2.8057 242.045 235.300 235.300 614.257  19.805  632.392  19.805  -0.20  -0.28  0.07  -0.18  -3.632935      5.611396 
1 1 1 9   7  13 o 159.594 2.2272 147.357 76.000  76.000  278.565  10.022  232.082  10.022  0.60   2.39   0.47  -0.25  14.56293       4.454311 
1 1 1 9   7  14 f 289.320 3.1429 278.887 72.300  72.300  894.779  25.676  782.532  25.676  0.40   1.24   0.09  -0.06  19.39844       6.285781 
1 1 1 9   7  15 o 394.438 4.1580 383.793 172.700 172.700 1563.34  46.388  1552.94  46.388  -0.18  0.02   -0.56 0.15   1.318817       8.315961 
1 1 1 9   7  16 o 190.677 2.2836 180.379 303.000 303.000 372.820  12.313  354.781  12.313  0.35   -0.54  0.14  0.32   4.730423       4.567147 
1 1 1 9   7  17 o 495.397 5.0823 482.496 200.600 200.600 2649.16  71.061  2279.11  71.061  -4.24  -1.59  -0.37 -0.32  37.34912       10.16458 
1 1 1 9   7  18 o 62.969  3.0444 50.327  322.300 322.300 55.551   5.1542  26.487   5.1542  3.52   -2.72  -0.16 0.60   23.07805       6.088734 
1 1 1 9   7  19 o 76.377  6.9358 60.970  0.0000  0.0000  58.510   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   7  20 o 338.010 3.9197 329.444 61.900  61.900  1176.45  37.463  1114.17  37.463  0.18   0.34   0.02  -0.03  9.212769       7.839424 
1 1 1 9   7  21 o 202.990 2.8663 196.892 18.900  18.900  504.969  16.178  329.487  16.178  12.55  4.30   -1.17 -0.91  43.22415       5.732528 
1 1 1 9   7  22 f 336.068 3.7596 327.736 168.800 168.800 1193.63  35.698  1072.31  35.698  -3.12  0.62   -0.62 0.26   18.04916       7.519126 
1 1 1 9   7  23 o 157.808 2.4768 152.013 331.200 331.200 271.311  11.024  228.312  11.024  1.14   -0.63  -0.07 0.11   13.62401       4.953599 
1 1 1 9   7  24 o 195.933 2.3214 189.728 6.3000  6.3000  356.022  12.838  413.768  12.838  5.01   0.55   -1.48 -0.33  -14.73616      4.642883 
1 1 1 9   7  25 o 273.453 2.9017 266.594 25.200  25.200  720.681  22.430  778.284  22.430  1.41   0.66   -0.23 -0.28  -10.53253      5.803359 
1 1 1 9   7  26 o 202.956 2.3367 197.848 147.600 147.600 422.835  13.410  402.266  13.410  -0.23  0.14   -0.02 0.03   5.067383       4.673348 
1 1 1 9   7  27 o 213.776 2.5839 208.276 344.400 344.400 432.905  15.606  483.445  15.606  1.14   -0.32  -0.13 0.08   -11.82074      5.167841 
1 1 1 9   7  28 o 297.263 3.1511 289.589 18.000  18.000  952.955  26.439  821.904  26.439  3.07   1.00   -0.32 -0.23  22.04288       6.302139 
1 1 1 9   7  29 o 30.869  9.8313 15.806  0.0000  0.0000  9.4971   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   7  30 o 66.668  4.6194 59.075  170.200 170.200 35.173   8.5426  55.408   8.5426  -1.23  0.21   -0.19 0.07   -15.17596      9.238816 
1 1 1 9   7  31 o 162.306 2.7876 158.079 147.300 147.300 254.035  12.790  274.270  12.790  -0.59  0.38   -0.08 0.18   -6.233597      5.575232 
1 1 1 9   7  32 o 128.566 2.8126 122.094 347.300 347.300 176.197  10.213  155.533  10.213  0.47   -0.11  -0.05 0.03   8.036499       5.625291 
1 1 1 9   7  33 o 274.981 3.4443 268.020 327.200 327.200 730.178  26.773  789.213  26.773  0.22   -0.14  -0.01 0.01   -10.73431      6.888598 
1 1 1 9   7  34 o 91.369  3.8228 84.418  280.800 280.800 83.183   9.8789  84.758   9.8789  0.01   -0.04  0.06  0.02   -0.8618393     7.645527 
1 1 1 9   7  35 o 69.584  6.6870 62.512  0.0000  0.0000  48.917   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   7  36 o 84.937  6.1245 77.729  0.0000  0.0000  72.875   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   7  37 f 211.469 3.3709 206.045 186.000 186.000 475.284  20.140  426.128  20.140  -0.97  -0.10  -0.15 -0.03  11.62244       6.741856 
1 1 1 9   7  38 o 69.684  10.102 61.093  0.0000  0.0000  50.397   14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   7  39 o 71.281  11.014 66.653  0.0000  0.0000  53.451   15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   7  40 o 122.887 8.9905 119.777 0.0000  0.0000  157.060  22.096  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   7  41 o 49.421  15.058 46.578  0.0000  0.0000  28.109   16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   7  42 o 149.896 8.5167 146.100 0.0000  0.0000  234.850  25.532  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   7  43 o 75.895  12.482 71.526  0.0000  0.0000  63.664   18.946  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   7  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   7  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   8  0  o 646.419 6.3146 630.129 266.900 266.900 4245.29  115.445 4130.81  115.445 -0.05  -0.88  0.52  -0.06  8.855774       12.62918 
1 1 1 9   8  1  o 117.977 1.6204 102.594 318.700 318.700 127.805  5.3928  151.094  5.3928  1.41   -1.24  -0.08 0.58   -9.870293      3.240735 
1 1 1 9   8  2  o 396.257 3.7851 384.890 70.600  70.600  1489.76  42.379  1655.31  42.379  1.74   4.94   1.37  -1.10  -20.88983      7.570270 
1 1 1 9   8  3  o 305.034 4.3312 297.225 236.200 236.200 986.839  37.320  877.598  37.320  -0.53  -0.79  0.03  -0.08  17.90628       8.662488 
1 1 1 9   8  4  o 92.881  2.3116 49.997  40.500  40.500  80.224   6.0610  92.585   6.0610  0.47   0.40   -0.03 -0.16  -6.653969      4.623128 
1 1 1 9   8  5  f 316.355 3.2322 308.321 71.900  71.900  992.804  28.921  1009.98  28.921  0.05   0.16   0.07  -0.05  -2.715393      6.464460 
1 1 1 9   8  6  o 309.354 3.2003 300.505 293.300 293.300 902.606  27.966  1014.09  27.966  1.40   -3.25  0.63  0.67   -18.01877      6.400550 
1 1 1 9   8  7  f 168.662 1.9820 154.240 119.200 119.200 296.271  9.4494  273.029  9.4494  -0.36  0.64   0.11  0.17   6.890015       3.964084 
1 1 1 9   8  8  o 331.513 3.4664 323.505 283.200 283.200 1083.00  32.500  1116.74  32.500  0.17   -0.72  0.48  0.24   -5.088928      6.932792 
1 1 1 9   8  9  o 327.853 3.4639 317.905 55.000  55.000  1090.73  32.118  1060.81  32.118  0.24   0.35   0.08  -0.21  4.563446       6.927718 
1 1 1 9   8  10 o 97.704  1.8178 68.604  353.700 353.700 103.370  5.0110  87.908   5.0110  0.84   -0.09  -0.19 0.04   7.912987       3.635538 
1 1 1 9   8  11 o 113.485 1.7576 92.546  324.800 324.800 137.923  5.6314  120.026  5.6314  1.16   -0.82  -0.18 0.51   7.884979       3.515218 
1 1 1 9   8  12 o 105.606 1.7786 90.028  315.300 315.300 121.553  5.2974  101.986  5.2974  0.48   -0.47  -0.00 0.09   9.264114       3.557226 
1 1 1 9   8  13 o 122.067 1.9217 111.747 82.300  82.300  128.903  6.5859  170.661  6.5859  0.61   4.53   1.19  -0.33  -17.10478      3.843299 
1 1 1 9   8  14 o 443.067 4.5720 431.758 145.400 145.400 2036.77  57.269  1898.03  57.269  -0.71  0.49   -0.04 0.10   15.65610       9.144036 
1 1 1 9   8  15 o 323.778 3.4910 315.043 236.600 236.600 1113.16  31.927  987.984  31.927  -1.77  -2.68  0.21  -0.50  19.33115       6.982025 
1 1 1 9   8  16 o 45.371  3.4779 18.688  264.300 264.300 18.183   4.4383  23.194   4.4383  -0.03  -0.32  0.07  -0.01  -5.522308      6.955746 
1 1 1 9   8  17 o 60.926  3.3372 51.661  66.400  66.400  41.186   5.7269  33.359   5.7269  0.35   0.79   0.23  -0.25  6.423145       6.674378 
1 1 1 9   8  18 o 103.466 2.4363 93.440  339.200 339.200 116.304  7.1109  98.359   7.1109  1.28   -0.48  -0.25 0.22   8.671562       4.872536 
1 1 1 9   8  19 o 260.630 3.1834 255.113 79.900  79.900  723.831  23.433  638.166  23.433  0.87   4.86   1.49  -0.55  16.43417       6.366892 
1 1 1 9   8  20 o 88.715  7.4409 76.366  235.300 235.300 100.459  18.231  60.800   18.231  -0.40  -0.58  0.02  -0.06  22.35184       14.88187 
1 1 1 9   8  21 o 228.460 2.9025 222.061 136.200 136.200 599.939  18.612  450.897  18.612  -5.48  5.25   -0.04 0.86   32.61880       5.804954 
1 1 1 9   8  22 o 142.495 2.4278 134.599 196.500 196.500 207.266  9.7834  199.391  9.7834  -0.71  -0.21  -0.82 -0.53  2.763077       4.855562 
1 1 1 9   8  23 o 37.822  4.4622 22.766  227.200 227.200 18.087   4.5815  11.502   4.5815  -0.78  -0.84  0.03  -0.42  9.278057       8.924392 
1 1 1 9   8  24 o 273.259 2.8713 266.344 332.800 332.800 752.513  22.192  743.828  22.192  0.03   -0.02  -0.00 0.01   1.589294       5.742568 
1 1 1 9   8  25 o 63.311  2.7763 48.221  299.100 299.100 42.856   4.9633  37.559   4.9633  0.53   -0.95  0.57  0.91   4.183632       5.552512 
1 1 1 9   8  26 o 355.175 3.5451 346.517 8.6000  8.6000  1303.15  35.602  1228.99  35.602  2.01   0.30   -0.76 -0.24  10.44040       7.090222 
1 1 1 9   8  27 o 136.028 2.4002 130.608 175.400 175.400 170.279  9.2107  201.061  9.2107  -2.29  0.18   -0.57 0.09   -11.31464      4.800427 
1 1 1 9   8  28 o 60.240  4.1487 52.099  32.400  32.400  41.806   7.0154  31.498   7.0154  0.60   0.38   -0.08 -0.16  8.556049       8.297363 
1 1 1 9   8  29 o 102.228 2.7248 95.990  98.900  98.900  124.846  7.7790  86.381   7.7790  -0.41  2.64   0.30  0.10   18.81362       5.449587 
1 1 1 9   8  30 o 364.803 3.7497 355.529 154.800 154.800 1438.17  38.609  1238.73  38.609  -2.35  1.10   -0.13 0.16   27.33511       7.499412 
1 1 1 9   8  31 o 35.128  10.072 24.280  0.0000  0.0000  12.838   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   8  32 o 50.683  5.2973 36.356  176.700 176.700 31.498   7.3018  21.571   7.3018  -0.60  0.03   -0.12 0.01   10.44744       10.59463 
1 1 1 9   8  33 o 73.569  4.4580 65.185  52.400  52.400  50.731   9.2585  58.510   9.2585  0.16   0.20   0.02  -0.07  -5.286865      8.915973 
1 1 1 9   8  34 o 105.835 4.0959 101.667 224.400 224.400 124.035  12.217  102.225  12.217  -0.26  -0.25  -0.00 -0.03  10.30370       8.191743 
1 1 1 9   8  35 o 177.538 3.2396 173.027 281.300 281.300 343.613  16.226  291.403  16.226  0.12   -0.59  0.03  0.01   14.70392       6.479284 
1 1 1 9   8  36 o 83.553  7.0255 79.836  0.0000  0.0000  70.870   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   8  37 o 64.941  9.8475 61.749  0.0000  0.0000  43.668   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   8  38 o 110.646 5.8875 106.495 0.0000  0.0000  124.226  13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   8  39 o 60.436  13.596 49.140  0.0000  0.0000  41.090   16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   8  40 o 79.033  12.651 76.138  0.0000  0.0000  67.673   19.996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   8  41 o 38.551  15.727 31.718  0.0000  0.0000  10.833   19.185  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   8  42 o 106.457 9.9970 103.761 0.0000  0.0000  121.076  21.285  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   8  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   8  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   9  0  o 161.403 2.1382 151.742 270.600 270.600 298.753  9.6880  225.019  9.6880  0.07   -6.00  1.26  0.03   22.84152       4.276338 
1 1 1 9   9  1  o 450.508 4.7025 438.588 232.800 232.800 2185.14  59.798  1885.15  59.798  -2.44  -3.22  0.14  -0.51  33.29504       9.405053 
1 1 1 9   9  2  o 449.519 5.2718 438.195 196.600 196.600 2085.92  67.005  1963.51  67.005  -1.53  -0.46  -0.48 -0.31  13.61594       10.54364 
1 1 1 9   9  3  o 172.366 2.1733 156.915 264.100 264.100 293.980  10.595  300.423  10.595  -0.00  -0.05  0.01  -0.00  -1.868912      4.346527 
1 1 1 9   9  4  o 239.789 2.6208 228.723 119.300 119.300 608.434  17.753  543.005  17.753  -2.38  4.24   1.35  2.22   13.64317       5.241589 
1 1 1 9   9  5  o 436.862 4.4418 426.616 84.800  84.800  1930.58  54.883  1891.73  54.883  0.05   0.60   0.60  -0.11  4.446198       8.883675 
1 1 1 9   9  6  o 399.859 4.0308 391.408 81.300  81.300  1640.28  45.576  1561.72  45.576  0.33   2.16   1.41  -0.44  9.822723       8.061525 
1 1 1 9   9  7  o 263.052 2.7926 254.560 3.8000  3.8000  660.167  20.760  725.358  20.760  0.22   0.01   -0.01 -0.00  -12.39130      5.585099 
1 1 1 9   9  8  o 335.452 3.8891 326.526 148.300 148.300 1097.37  36.891  1156.35  36.891  -0.99  0.61   -0.23 0.45   -8.792175      7.778287 
1 1 1 9   9  9  o 359.301 3.7112 351.409 277.300 277.300 1332.03  37.702  1253.57  37.702  0.30   -2.31  1.20  0.31   10.91818       7.422352 
1 1 1 9   9  10 o 495.436 5.0971 482.817 284.300 284.300 2544.17  71.395  2377.52  71.395  0.64   -2.52  0.83  0.45   16.81882       10.19423 
1 1 1 9   9  11 o 332.444 3.6350 324.521 313.000 313.000 1135.88  34.170  1077.51  34.170  0.80   -0.86  0.03  0.48   8.778412       7.269937 
1 1 1 9   9  12 o 235.822 2.7261 227.833 48.400  48.400  554.220  18.183  558.849  18.183  0.06   0.07   0.02  -0.14  -0.9815063     5.452131 
1 1 1 9   9  13 o 228.687 2.6343 219.485 256.500 256.500 514.036  17.038  532.792  17.038  -0.26  -1.10  0.99  -0.50  -4.100693      5.268682 
1 1 1 9   9  14 o 425.061 4.4902 414.118 297.400 297.400 1776.15  53.976  1845.87  53.976  0.37   -0.71  0.15  0.21   -8.201782      8.980379 
1 1 1 9   9  15 o 155.330 2.6249 148.026 303.600 303.600 221.583  11.502  262.244  11.502  2.64   -3.97  0.74  1.76   -13.08858      5.249785 
1 1 1 9   9  16 o 83.331  3.0232 69.379  94.800  94.800  74.784   7.1109  64.475   7.1109  -0.02  0.21   0.02  0.00   6.185188       6.046414 
1 1 1 9   9  17 o 185.192 3.1280 180.876 343.600 343.600 326.624  16.369  360.746  16.369  2.10   -0.62  -0.82 0.53   -9.212784      6.256004 
1 1 1 9   9  18 o 62.419  3.0864 48.299  94.900  94.900  36.557   5.4405  41.568   5.4405  -0.02  0.22   0.05  0.01   -4.014008      6.172800 
1 1 1 9   9  19 o 170.358 2.5856 166.068 67.100  67.100  283.720  12.456  297.512  12.456  0.10   0.25   0.04  -0.04  -4.048035      5.171223 
1 1 1 9   9  20 o 136.868 2.2778 130.502 213.200 213.200 207.791  8.7812  168.323  8.7812  -0.95  -0.63  -0.03 -0.07  14.41818       4.555606 
1 1 1 9   9  21 o 204.246 5.9330 198.939 326.500 326.500 448.415  34.218  393.246  34.218  1.23   -0.81  -0.20 0.47   13.50554       11.86591 
1 1 1 9   9  22 o 213.369 2.8081 207.970 230.800 230.800 468.507  16.942  443.834  16.942  -0.16  -0.20  0.01  -0.03  5.781830       5.616147 
1 1 1 9   9  23 o 56.522  2.7122 50.550  323.800 323.800 46.817   4.0565  19.996   4.0565  6.53   -4.79  -0.55 1.74   23.72599       5.424351 
1 1 1 9   9  24 o 176.805 2.2999 172.385 204.400 204.400 311.972  11.502  314.120  11.502  -0.05  -0.02  -0.09 -0.10  -0.6073456     4.599898 
1 1 1 9   9  25 o 117.315 2.1319 108.711 349.100 349.100 146.751  7.0632  129.141  7.0632  0.45   -0.09  -0.04 0.02   7.505501       4.263793 
1 1 1 9   9  26 o 193.349 2.4850 188.128 246.800 246.800 343.757  13.554  406.609  13.554  -1.31  -3.05  0.42  -0.44  -16.25365      4.969923 
1 1 1 9   9  27 o 199.261 2.5347 193.672 136.900 136.900 442.354  14.222  355.592  14.222  -4.48  4.20   -0.08 1.17   21.77100       5.069450 
1 1 1 9   9  28 o 319.847 3.3872 311.808 124.100 124.100 1044.54  30.639  1008.55  30.639  -0.31  0.46   0.07  0.18   5.625153       6.774312 
1 1 1 9   9  29 o 239.805 3.0207 233.500 160.500 160.500 602.421  20.474  551.643  20.474  -2.02  0.71   -0.56 0.45   10.58745       6.041423 
1 1 1 9   9  30 o 180.592 2.6753 175.834 49.100  49.100  280.474  13.554  376.829  13.554  2.91   3.36   0.07  -0.48  -26.67758      5.350578 
1 1 1 9   9  31 o 123.288 3.0532 120.214 254.700 254.700 170.375  10.595  135.632  10.595  -0.31  -1.14  0.12  -0.07  14.09027       6.106383 
1 1 1 9   9  32 o 99.729  3.7820 96.951  99.100  99.100  92.203   10.642  108.190  10.642  -0.15  0.93   0.32  0.11   -8.015480      7.564097 
1 1 1 9   9  33 o 127.760 3.4872 124.603 160.900 160.900 160.687  12.599  167.655  12.599  -0.22  0.08   -0.13 0.11   -2.726883      6.974395 
1 1 1 9   9  34 o 187.719 3.1711 182.952 1.0000  1.0000  382.127  16.799  327.530  16.799  1.93   0.03   -0.36 -0.01  14.54202       6.342114 
1 1 1 9   9  35 o 74.814  6.8574 71.620  0.0000  0.0000  56.792   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   9  36 o 67.840  9.6025 60.543  0.0000  0.0000  47.581   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   9  37 o 94.174  7.8548 90.670  0.0000  0.0000  91.010   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   9  38 o 68.651  11.296 64.496  0.0000  0.0000  50.015   15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   9  39 o 50.266  15.763 46.090  0.0000  0.0000  28.969   17.610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   9  40 o 53.229  16.601 45.139  0.0000  0.0000  33.980   19.567  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   9  41 o 51.137  16.879 45.368  0.0000  0.0000  31.737   20.044  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   9  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   9  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   10 0  o 166.803 1.8741 160.907 197.300 197.300 317.270  8.7812  241.913  8.7812  -9.09  -2.82  -2.50 -1.72  22.58838       3.748214 
1 1 1 9   10 1  o 238.441 2.5467 223.408 115.100 115.100 638.262  17.085  503.441  17.085  -4.23  9.05   1.61  1.93   28.27126       5.093492 
1 1 1 9   10 2  o 159.106 2.2304 146.575 161.800 161.800 269.593  10.022  237.427  10.022  -2.18  0.72   -0.77 0.57   10.10838       4.460805 
1 1 1 9   10 3  o 356.170 4.1690 346.717 232.200 232.200 1259.77  41.997  1281.25  41.997  -0.25  -0.33  0.15  -0.57  -3.014832      8.337947 
1 1 1 9   10 4  o 221.761 2.6566 210.787 56.900  56.900  509.168  16.656  475.284  16.656  0.61   0.94   0.18  -0.40  7.639801       5.313209 
1 1 1 9   10 5  o 431.833 4.3732 420.620 140.500 140.500 1824.35  53.403  1912.02  53.403  -1.29  1.06   -0.17 0.87   -10.15079      8.746349 
1 1 1 9   10 6  o 231.803 2.6634 223.705 345.100 345.100 582.043  17.419  495.042  17.419  2.50   -0.66  -0.34 0.20   18.76617       5.326785 
1 1 1 9   10 7  o 209.224 2.4331 202.058 282.400 282.400 493.372  14.317  385.897  14.317  1.61   -7.37  1.53  0.70   25.68414       4.866186 
1 1 1 9   10 8  o 498.766 4.8952 486.289 124.800 124.800 2477.79  69.057  2509.62  69.057  -0.23  0.33   0.18  0.48   -3.191132      9.790414 
1 1 1 9   10 9  o 156.749 2.0024 93.249  72.100  72.100  241.675  8.8767  249.979  8.8767  0.08   0.25   0.10  -0.07  -2.648819      4.004762 
1 1 1 9   10 10 o 593.574 5.8846 578.498 347.700 347.700 3582.84  98.789  3490.92  98.789  0.38   -0.08  -0.10 0.05   7.742676       11.76916 
1 1 1 9   10 11 f 145.526 1.8477 138.132 299.400 299.400 195.717  7.5881  228.646  7.5881  1.92   -3.41  0.68  1.12   -11.31400      3.695413 
1 1 1 9   10 12 o 384.172 4.0688 374.359 102.700 102.700 1529.84  44.193  1429.10  44.193  -0.52  2.28   0.69  0.33   13.11206       8.137618 
1 1 1 9   10 13 o 90.464  1.7960 76.624  157.200 157.200 98.121   4.5338  67.100   4.5338  -7.56  3.17   -1.72 1.75   17.14523       3.591923 
1 1 1 9   10 14 o 184.041 2.8875 177.982 312.800 312.800 309.348  14.985  370.291  14.985  3.77   -4.07  0.13  1.77   -16.55711      5.775062 
1 1 1 9   10 15 o 118.062 2.3751 113.087 30.000  30.000  131.909  7.9222  147.324  7.9222  1.57   0.91   -0.51 -0.88  -6.528275      4.750263 
1 1 1 9   10 16 o 264.118 3.8523 257.501 72.500  72.500  695.340  28.778  703.357  28.778  0.03   0.08   0.06  -0.04  -1.517822      7.704549 
1 1 1 9   10 17 o 201.139 3.2570 195.441 148.700 148.700 356.499  18.421  457.435  18.421  -4.83  2.93   -0.42 0.82   -25.09117      6.514015 
1 1 1 9   10 18 o 139.491 2.7445 136.334 309.400 309.400 215.331  10.786  175.481  10.786  3.63   -4.42  0.47  2.37   14.28392       5.488996 
1 1 1 9   10 19 o 58.110  3.5376 52.566  7.3000  7.3000  51.637   5.3451  19.805   5.3451  8.33   1.07   -1.82 -0.48  27.38944       7.075287 
1 1 1 9   10 20 o 93.561  2.3012 87.645  302.700 302.700 109.336  5.9655  68.341   5.9655  2.91   -4.53  0.34  0.75   21.90817       4.602445 
1 1 1 9   10 21 o 154.048 2.5336 150.032 53.100  53.100  252.222  11.024  223.587  11.024  1.04   1.39   0.14  -0.49  9.293976       5.067226 
1 1 1 9   10 22 o 48.611  3.8967 41.576  150.000 150.000 36.461   4.7724  14.126   4.7724  -2.45  1.42   -0.17 0.30   23.41806       7.793346 
1 1 1 9   10 23 o 156.841 2.2269 151.990 161.900 161.900 246.543  9.8789  246.113  9.8789  -0.03  0.01   -0.44 0.32   0.1369171      4.453830 
1 1 1 9   10 24 o 137.250 2.2162 132.848 307.600 307.600 163.646  8.5426  215.426  8.5426  3.42   -4.44  0.30  1.13   -18.86367      4.432445 
1 1 1 9   10 25 o 113.644 2.3619 104.033 14.400  14.400  124.655  7.5881  134.152  7.5881  0.79   0.20   -0.47 -0.26  -4.178436      4.723819 
1 1 1 9   10 26 o 226.889 2.7665 221.140 94.800  94.800  517.281  17.753  514.609  17.753  -0.00  0.04   0.06  0.01   0.5889282      5.532909 
1 1 1 9   10 27 o 96.729  2.6592 92.975  31.400  31.400  85.665   7.2541  102.225  7.2541  0.82   0.50   -0.09 -0.17  -8.560181      5.318480 
1 1 1 9   10 28 o 205.954 2.7283 200.720 294.000 294.000 431.044  15.892  419.352  15.892  0.14   -0.32  0.16  0.18   2.838608       5.456677 
1 1 1 9   10 29 o 140.024 2.6390 136.047 265.600 265.600 198.055  10.452  195.048  10.452  -0.00  -0.03  0.02  -0.00  1.073593       5.278065 
1 1 1 9   10 30 o 143.357 2.8836 139.861 312.900 312.900 206.788  11.692  205.500  11.692  0.03   -0.04  0.02  0.22   0.4494171      5.767268 
1 1 1 9   10 31 o 70.064  6.1985 67.148  0.0000  0.0000  49.490   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   10 32 o 131.486 2.9497 128.128 27.900  27.900  191.326  10.929  156.774  10.929  1.25   0.66   -0.12 -0.18  13.13917       5.899385 
1 1 1 9   10 33 o 165.662 3.0076 161.479 7.6000  7.6000  306.293  14.031  246.924  14.031  1.91   0.26   -0.22 -0.06  17.91867       6.015257 
1 1 1 9   10 34 o 161.479 3.3755 157.344 273.500 273.500 257.758  15.415  267.684  15.415  0.01   -0.23  0.12  0.02   -3.073669      6.751003 
1 1 1 9   10 35 o 82.725  7.3266 79.499  0.0000  0.0000  69.820   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   10 36 o 74.290  7.4519 70.809  0.0000  0.0000  56.505   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   10 37 o 27.935  12.562 24.495  0.0000  0.0000  -4.8201  14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   10 38 o 108.594 8.1522 105.843 0.0000  0.0000  122.078  17.706  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   10 39 o 91.760  9.8558 86.224  0.0000  0.0000  89.244   18.087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   10 40 o 38.679  14.454 32.981  0.0000  0.0000  14.985   15.033  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   10 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   10 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   11 0  o 182.564 2.0941 170.617 204.600 204.600 361.462  10.786  306.579  10.786  -1.88  -0.86  -0.15 -0.17  15.03105       4.188119 
1 1 1 9   11 1  o 289.588 2.9906 282.204 159.000 159.000 807.969  24.482  871.489  24.482  -0.93  0.36   -0.10 0.09   -10.96747      5.981265 
1 1 1 9   11 2  o 246.184 3.0129 233.412 291.800 291.800 643.798  20.951  570.637  20.951  1.02   -2.55  0.41  0.39   14.85904       6.025885 
1 1 1 9   11 3  o 321.108 3.7376 314.750 333.900 333.900 1066.97  33.932  998.960  33.932  3.17   -1.55  -1.46 1.88   10.58939       7.475124 
1 1 1 9   11 4  o 373.595 4.4351 364.479 177.300 177.300 1394.26  46.865  1403.28  46.865  -0.15  0.01   -0.40 0.04   -1.207184      8.870225 
1 1 1 9   11 5  o 157.906 2.1550 143.603 338.300 338.300 273.554  9.5925  226.499  9.5925  3.90   -1.55  -0.70 0.66   14.90002       4.309938 
1 1 1 9   11 6  o 188.403 2.2148 183.646 219.700 219.700 335.166  11.788  375.732  11.788  -2.60  -2.16  -0.22 -1.20  -10.76561      4.429593 
1 1 1 9   11 7  o 267.186 2.9132 259.717 4.3000  4.3000  685.127  22.001  744.782  22.001  2.17   0.17   -0.60 -0.09  -11.16357      5.826320 
1 1 1 9   11 8  f 182.279 2.3338 174.622 280.900 280.900 320.610  12.026  344.616  12.026  0.13   -0.69  0.14  0.06   -6.584763      4.667658 
1 1 1 9   11 9  o 171.670 2.3810 167.198 180.000 180.000 310.541  11.549  279.759  11.549  -3.39  -0.00  -1.88 -0.00  8.965469       4.761991 
1 1 1 9   11 10 o 39.558  2.8189 34.144  173.900 173.900 27.919   2.5771  7.1586   2.5771  -7.18  0.77   -1.12 0.24   26.53708       5.637838 
1 1 1 9   11 11 o 79.645  1.8031 75.383  135.800 135.800 67.291   4.0565  59.751   4.0565  -0.76  0.74   -0.02 0.54   4.733772       3.606277 
1 1 1 9   11 12 o 176.989 2.3661 171.277 354.100 354.100 299.564  11.836  327.817  11.836  2.47   -0.25  -1.24 0.26   -7.981476      4.732167 
1 1 1 9   11 13 o 255.596 3.7405 249.026 30.000  30.000  690.758  27.012  619.936  27.012  1.66   0.96   -0.21 -0.36  13.85443       7.481070 
1 1 1 9   11 14 o 83.117  1.9577 72.667  125.400 125.400 61.755   4.5815  76.931   4.5815  -1.12  1.58   0.17  0.48   -9.129471      3.915350 
1 1 1 9   11 15 f 60.162  3.6230 52.181  163.000 163.000 25.341   5.9178  49.204   5.9178  -3.97  1.21   -0.75 0.51   -19.83149      7.246078 
1 1 1 9   11 16 o 95.076  2.9290 91.256  327.600 327.600 92.967   7.8745  88.194   7.8745  0.87   -0.55  -1.16 2.47   2.509796       5.858009 
1 1 1 9   11 17 o 162.505 2.9903 158.318 149.100 149.100 264.344  13.745  264.869  13.745  -0.02  0.01   -0.13 0.25   -0.1615143     5.980635 
1 1 1 9   11 18 o 191.096 2.9721 186.067 177.800 177.800 341.036  16.035  391.719  16.035  -1.91  0.07   -0.36 0.03   -13.26111      5.944206 
1 1 1 9   11 19 o 363.650 4.4837 354.387 315.000 315.000 1289.60  46.101  1369.49  46.101  0.71   -0.71  -0.00 0.24   -10.98450      8.967370 
1 1 1 9   11 20 f 80.826  2.6450 76.097  317.900 317.900 42.999   5.7269  92.585   5.7269  7.71   -6.97  -0.18 1.75   -30.67397      5.290022 
1 1 1 9   11 21 o 38.234  4.5040 29.291  160.700 160.700 19.519   4.6292  10.977   4.6292  -1.22  0.43   -0.27 0.22   11.72340       9.008085 
1 1 1 9   11 22 o 135.999 2.0846 132.540 338.400 338.400 181.495  8.0176  188.940  8.0176  1.02   -0.40  -1.49 1.40   -2.737122      4.169273 
1 1 1 9   11 23 o 124.430 4.2957 118.910 0.0000  0.0000  155.246  10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   11 24 o 186.010 2.7685 181.318 105.600 105.600 332.350  14.556  361.510  14.556  -0.12  0.41   0.04  0.02   -7.838120      5.536997 
1 1 1 9   11 25 o 233.462 2.9522 227.344 104.400 104.400 516.375  19.471  577.366  19.471  -0.49  1.90   0.34  0.19   -13.06238      5.904409 
1 1 1 9   11 26 o 201.115 2.6222 196.095 176.000 176.000 378.213  14.890  433.478  14.890  -3.42  0.24   -0.94 0.13   -13.73952      5.244361 
1 1 1 9   11 27 o 283.447 3.2432 276.285 50.600  50.600  857.649  25.962  756.331  25.962  0.76   0.93   0.02  -0.09  17.87253       6.486309 
1 1 1 9   11 28 o 272.250 3.2044 265.309 13.500  13.500  754.470  24.673  733.519  24.673  0.43   0.10   -0.25 -0.13  3.847748       6.408814 
1 1 1 9   11 29 o 99.450  3.5358 94.737  70.500  70.500  113.106  9.8789  86.571   9.8789  0.44   1.24   0.17  -0.14  13.34068       7.071656 
1 1 1 9   11 30 o 77.962  3.8985 72.672  223.500 223.500 63.903   8.5903  58.557   8.5903  -0.11  -0.11  -0.00 -0.05  3.427994       7.796942 
1 1 1 9   11 31 o 151.525 2.8634 147.510 42.800  42.800  239.479  12.265  221.869  12.265  0.15   0.14   -0.00 -0.02  5.811005       5.726802 
1 1 1 9   11 32 o 82.872  4.1222 75.836  37.000  37.000  50.635   9.3539  90.962   9.3539  1.83   1.38   -0.07 -0.23  -24.33070      8.244407 
1 1 1 9   11 33 o 163.494 3.1118 159.363 21.900  21.900  238.954  14.317  301.043  14.317  0.57   0.23   -0.02 -0.01  -18.98819      6.223582 
1 1 1 9   11 34 o 32.767  11.421 28.748  0.0000  0.0000  10.356   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   11 35 o 99.673  5.7696 96.188  0.0000  0.0000  100.793  11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   11 36 o 75.569  8.7151 72.725  0.0000  0.0000  59.273   13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   11 37 o 115.091 6.8212 112.177 0.0000  0.0000  135.966  15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   11 38 o 31.942  12.883 24.302  0.0000  0.0000  6.8245   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   11 39 o 39.121  15.055 35.221  0.0000  0.0000  14.604   16.656  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   11 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   11 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   12 0  o 156.108 1.7434 147.421 259.500 259.500 261.242  7.6836  226.976  7.6836  -0.64  -3.42  0.99  -0.38  10.97504       3.486810 
1 1 1 9   12 1  o 143.240 1.7154 137.951 193.800 193.800 183.833  6.9200  227.883  6.9200  -6.32  -1.56  -1.66 -0.87  -15.37604      3.430865 
1 1 1 9   12 2  o 176.316 2.1162 168.193 195.400 195.400 298.705  10.547  323.712  10.547  -1.07  -0.30  -0.25 -0.15  -7.091644      4.232394 
1 1 1 9   12 3  o 180.516 2.2713 174.507 10.0000 10.0000 361.128  11.549  292.883  11.549  7.42   1.31   -1.89 -0.69  18.90288       4.542647 
1 1 1 9   12 4  o 230.477 2.6511 224.234 263.300 263.300 515.897  17.276  547.872  17.276  -0.25  -2.11  1.33  -0.32  -6.936752      5.302141 
1 1 1 9   12 5  o 389.054 4.2851 379.170 223.800 223.800 1533.28  47.151  1502.64  47.151  -0.19  -0.18  -0.00 -0.11  3.937592       8.570106 
1 1 1 9   12 6  f 357.359 4.0617 348.022 150.100 150.100 1360.52  40.995  1202.65  40.995  -3.77  2.16   -0.47 0.80   22.08862       8.123313 
1 1 1 9   12 7  o 215.923 2.7253 208.025 13.400  13.400  401.407  16.513  537.087  16.513  13.89  3.32   -2.75 -1.40  -31.41853      5.450689 
1 1 1 9   12 8  o 136.557 2.0433 130.984 215.200 215.200 201.300  7.8745  172.475  7.8745  -2.96  -2.08  -0.46 -1.29  10.55434       4.086637 
1 1 1 9   12 9  o 79.889  1.8202 69.907  162.200 162.200 68.723   4.1043  59.178   4.1043  -1.71  0.55   -0.80 0.57   5.973770       3.640348 
1 1 1 9   12 10 o 416.406 6.2456 406.011 315.800 315.800 1831.84  73.495  1664.57  73.495  1.43   -1.39  -0.01 0.46   20.08533       12.49123 
1 1 1 9   12 11 o 40.099  2.4978 34.086  216.500 216.500 8.0176   2.4817  26.964   2.4817  -5.17  -3.82  -0.30 -0.97  -23.62477      4.995625 
1 1 1 9   12 12 o 223.155 3.1138 216.017 172.900 172.900 446.411  19.567  554.602  19.567  -8.18  1.01   -1.93 0.49   -24.24110      6.227626 
1 1 1 9   12 13 o 80.725  2.0797 75.369  357.100 357.100 78.983   4.6770  52.783   4.6770  3.83   -0.19  -0.66 0.07   16.22832       4.159449 
1 1 1 9   12 14 f 69.367  3.0043 63.621  39.400  39.400  57.317   5.8223  39.897   5.8223  1.16   0.95   -0.05 -0.23  12.55592       6.008612 
1 1 1 9   12 15 o 159.038 3.0048 149.919 243.500 243.500 265.203  13.506  242.009  13.506  -0.36  -0.73  0.13  -0.17  7.291931       6.009658 
1 1 1 9   12 16 o 126.564 2.6179 119.769 154.100 154.100 171.998  9.3539  149.329  9.3539  -1.55  0.75   -0.35 0.44   8.955528       5.235821 
1 1 1 9   12 17 o 160.974 2.5588 156.664 354.500 354.500 250.361  11.645  268.973  11.645  0.66   -0.06  -0.19 0.04   -5.781174      5.117601 
1 1 1 9   12 18 o 100.210 2.3499 94.698  359.600 359.600 83.947   6.5859  118.690  6.5859  4.29   -0.03  -0.85 0.01   -17.33525      4.699727 
1 1 1 9   12 19 o 161.415 2.5088 155.342 287.700 287.700 259.619  11.454  262.435  11.454  0.03   -0.09  0.14  0.10   -0.8722229     5.017600 
1 1 1 9   12 20 o 90.167  2.8305 81.823  203.100 203.100 94.064   7.1586  69.820   7.1586  -2.15  -0.92  -0.34 -0.36  13.44393       5.660991 
1 1 1 9   12 21 o 169.682 2.3991 165.372 153.600 153.600 273.029  11.502  304.193  11.502  -0.40  0.20   -0.02 0.03   -9.183029      4.798242 
1 1 1 9   12 22 o 99.638  2.1705 94.153  62.900  62.900  93.539   6.1087  105.470  6.1087  0.09   0.18   0.01  -0.01  -5.987167      4.341047 
1 1 1 9   12 23 o 236.782 2.8519 230.907 137.500 137.500 540.857  19.090  583.570  19.090  -0.99  0.90   -0.03 0.36   -9.019501      5.703884 
1 1 1 9   12 24 o 49.850  4.2674 45.106  208.400 208.400 24.005   6.0132  26.010   6.0132  -0.21  -0.11  -0.21 -0.31  -2.010429      8.534733 
1 1 1 9   12 25 o 57.580  3.8049 53.758  356.700 356.700 40.088   6.1087  27.155   6.1087  0.69   -0.04  -0.09 0.01   11.23074       7.609743 
1 1 1 9   12 26 o 72.409  3.5460 67.331  27.700  27.700  63.425   7.1586  42.904   7.1586  1.52   0.80   -0.19 -0.28  14.17052       7.092045 
1 1 1 9   12 27 o 94.445  2.6867 81.876  313.100 313.100 82.229   7.1586  96.975   7.1586  0.55   -0.59  0.01  0.19   -7.807060      5.373392 
1 1 1 9   12 28 o 157.161 2.6738 153.154 64.000  64.000  242.152  11.883  253.463  11.883  0.14   0.28   0.08  -0.10  -3.598404      5.347628 
1 1 1 9   12 29 o 264.311 3.2470 257.547 352.900 352.900 662.792  24.244  743.016  24.244  1.97   -0.25  -0.35 0.09   -15.17612      6.493944 
1 1 1 9   12 30 o 43.579  9.4116 33.180  0.0000  0.0000  20.187   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   12 31 o 114.196 3.1539 110.287 237.100 237.100 149.424  10.118  114.251  10.118  -0.41  -0.64  0.02  -0.05  15.40015       6.307724 
1 1 1 9   12 32 o 62.710  8.0669 57.736  0.0000  0.0000  40.279   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   12 33 o 166.362 2.9426 162.165 165.700 165.700 269.450  13.840  288.301  13.840  -0.45  0.12   -0.11 0.06   -5.665649      5.885122 
1 1 1 9   12 34 o 77.535  6.6784 74.211  0.0000  0.0000  61.373   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   12 35 f 23.474  10.655 14.240  0.0000  0.0000  -5.1065  10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   12 36 o 60.075  10.756 56.807  0.0000  0.0000  39.563   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   12 37 o 89.835  9.2702 87.420  0.0000  0.0000  85.283   16.656  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   12 38 o 22.952  10.938 7.7246  0.0000  0.0000  -14.6513 13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   12 39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   12 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   13 0  f 192.797 2.2594 187.702 256.300 256.300 356.690  12.313  387.806  12.313  -0.30  -1.22  0.27  -0.14  -8.069641      4.518840 
1 1 1 9   13 1  o 212.967 2.2850 207.522 217.600 217.600 426.558  13.745  482.347  13.745  -2.31  -1.78  -0.16 -0.61  -13.09816      4.570029 
1 1 1 9   13 2  o 148.767 1.8489 140.941 180.900 180.900 225.353  7.7790  217.622  7.7790  -0.46  -0.01  -0.34 -0.01  2.598465       3.697885 
1 1 1 9   13 3  o 50.412  1.8775 39.867  113.700 113.700 23.767   2.6725  27.155   2.6725  -0.15  0.33   0.09  0.10   -3.360706      3.754905 
1 1 1 9   13 4  o 272.040 3.2317 265.223 181.900 181.900 752.227  24.864  731.276  24.864  -0.69  -0.02  -0.58 -0.04  3.850708       6.463393 
1 1 1 9   13 5  o 105.388 1.9395 100.320 23.700  23.700  105.041  5.7746  117.449  5.7746  1.87   0.82   -0.92 -1.00  -5.886925      3.879036 
1 1 1 9   13 6  o 145.892 2.0009 139.569 347.500 347.500 215.761  8.2563  210.320  8.2563  0.06   -0.01  -0.01 0.01   1.864594       4.001887 
1 1 1 9   13 7  o 96.323  1.7693 87.248  32.400  32.400  91.869   4.8201  93.826   4.8201  0.26   0.17   -0.43 -0.91  -1.015701      3.538613 
1 1 1 9   13 8  o 184.097 2.7092 177.919 349.600 349.600 381.363  14.031  299.994  14.031  7.35   -1.36  -1.59 0.61   22.09966       5.418409 
1 1 1 9   13 9  o 39.147  2.3927 10.464  335.500 335.500 17.849   2.6248  13.029   2.6248  0.86   -0.39  -0.21 0.24   6.156471       4.785422 
1 1 1 9   13 10 o 70.996  1.9821 61.873  3.1000  3.1000  56.314   3.9611  44.908   3.9611  2.01   0.11   -0.77 -0.08  8.032837       3.964147 
1 1 1 9   13 11 o 54.495  2.5494 25.009  28.300  28.300  36.270   3.8657  23.862   3.8657  2.37   1.28   -0.46 -0.69  11.38471       5.098822 
1 1 1 9   13 12 o 192.399 3.1670 187.644 331.000 331.000 359.887  17.228  382.509  17.228  1.00   -0.55  -0.37 0.59   -5.878723      6.334023 
1 1 1 9   13 13 o 181.728 3.2525 177.027 84.100  84.100  364.898  16.656  299.087  16.656  0.18   1.77   0.18  -0.04  18.10718       6.504957 
1 1 1 9   13 14 o 248.958 3.6573 242.636 180.300 180.300 678.875  25.676  567.678  25.676  -4.75  -0.03  -0.98 -0.01  22.33246       7.314581 
1 1 1 9   13 15 f 168.749 2.5397 164.405 206.500 206.500 285.867  12.122  284.674  12.122  -0.04  -0.02  -0.15 -0.19  0.3535156      5.079429 
1 1 1 9   13 16 o 34.205  3.2574 22.608  260.700 260.700 12.170   3.1498  11.311   3.1498  -0.03  -0.15  0.28  -0.09  1.255714       6.514765 
1 1 1 9   13 17 o 104.695 2.6270 89.732  57.500  57.500  109.288  7.7790  110.386  7.7790  0.03   0.04   0.06  -0.13  -0.5242157     5.253956 
1 1 1 9   13 18 o 128.529 3.2958 122.314 163.000 163.000 161.689  11.979  169.802  11.979  -0.38  0.12   -0.26 0.17   -3.156136      6.591646 
1 1 1 9   13 19 o 149.865 2.1956 144.885 239.600 239.600 222.012  9.3062  227.835  9.3062  -0.10  -0.16  0.06  -0.11  -1.942535      4.391198 
1 1 1 9   13 20 o 171.060 2.4892 166.644 240.700 240.700 259.094  11.979  329.296  11.979  -1.53  -2.72  0.18  -0.29  -20.51970      4.978424 
1 1 1 9   13 21 o 36.004  4.8531 17.470  224.700 224.700 6.5382   4.7724  21.524   4.7724  -0.75  -0.74  -0.00 -0.08  -20.58684      9.706237 
1 1 1 9   13 22 o 90.344  2.4265 82.181  271.600 271.600 70.918   6.1564  93.396   6.1564  0.03   -1.08  0.11  0.01   -12.44028      4.852939 
1 1 1 9   13 23 o 81.423  2.9178 77.110  100.600 100.600 58.557   6.6814  74.927   6.6814  -0.13  0.69   0.08  0.03   -10.05206      5.835627 
1 1 1 9   13 24 o 59.501  4.1296 52.884  128.100 128.100 31.927   6.9200  39.516   6.9200  -0.12  0.15   0.01  0.02   -6.376526      8.259257 
1 1 1 9   13 25 o 58.652  3.7176 50.530  45.500  45.500  27.585   6.0610  42.379   6.0610  0.84   0.86   0.00  -0.22  -12.61203      7.435102 
1 1 1 9   13 26 o 103.849 3.0655 99.275  128.900 128.900 98.025   8.9721  119.072  8.9721  -0.30  0.37   0.01  0.04   -10.13315      6.130980 
1 1 1 9   13 27 o 100.033 2.8357 94.350  353.000 353.000 87.574   7.9699  114.251  7.9699  1.31   -0.16  -0.17 0.04   -13.33445      5.671405 
1 1 1 9   13 28 o 128.078 2.6053 124.729 55.300  55.300  148.422  9.4016  181.733  9.4016  0.12   0.17   0.00  -0.00  -13.00435      5.210680 
1 1 1 9   13 29 o 67.688  5.7110 55.784  0.0000  0.0000  46.292   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   13 30 o 59.221  5.8425 54.150  0.0000  0.0000  35.507   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   13 31 o 85.206  5.1530 81.893  0.0000  0.0000  73.400   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   13 32 o 29.933  10.605 24.686  0.0000  0.0000  8.3994   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   13 33 o 32.326  10.864 19.048  0.0000  0.0000  10.595   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   13 34 o 22.341  10.114 16.263  0.0000  0.0000  -4.2474  9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   13 35 o 113.993 6.4892 111.108 0.0000  0.0000  133.341  14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   13 36 o 55.317  12.313 50.242  0.0000  0.0000  34.839   13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   13 37 o 97.116  9.6808 93.822  0.0000  0.0000  100.745  18.803  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   13 38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   13 39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   14 0  o 53.916  1.4145 48.943  42.300  42.300  19.471   2.0521  40.613   2.0521  3.30   3.01   -0.05 -0.53  -19.60636      2.829046 
1 1 1 9   14 1  o 61.574  1.2624 26.761  95.300  95.300  35.602   2.1953  40.327   2.1953  -0.05  0.54   0.20  0.04   -3.836590      2.524735 
1 1 1 9   14 2  o 54.114  1.9295 27.415  273.200 273.200 35.316   2.9112  23.862   2.9112  0.08   -1.39  0.21  0.02   10.58292       3.859029 
1 1 1 9   14 3  o 241.061 3.1363 234.882 122.100 122.100 570.637  21.380  594.451  21.380  -0.54  0.85   0.33  0.68   -4.939484      6.272507 
1 1 1 9   14 4  o 43.965  1.9616 18.384  44.700  44.700  20.855   2.4339  17.897   2.4339  0.45   0.45   -0.01 -0.44  3.365032       3.923165 
1 1 1 9   14 5  o 102.273 1.8660 96.935  288.000 288.000 109.956  5.3928  99.552   5.3928  0.41   -1.26  0.65  0.47   5.086288       3.731996 
1 1 1 9   14 6  o 128.360 2.2479 123.890 252.400 252.400 163.073  8.1608  166.891  8.1608  -0.05  -0.17  0.16  -0.11  -1.487198      4.495851 
1 1 1 9   14 7  o 33.680  2.7382 21.283  2.9000  2.9000  8.3517   2.5294  14.842   2.5294  0.79   0.04   -0.11 -0.01  -9.635393      5.476433 
1 1 1 9   14 8  o 195.032 2.6068 190.082 62.200  62.200  361.128  14.365  401.550  14.365  0.34   0.65   0.04  -0.06  -10.36298      5.213657 
1 1 1 9   14 9  o 142.499 2.1435 134.861 285.400 285.400 199.534  8.6381  207.122  8.6381  0.22   -0.80  1.08  0.64   -2.662537      4.286940 
1 1 1 9   14 10 o 158.188 3.4464 153.919 270.100 270.100 258.569  15.415  243.631  15.415  0.00   -0.44  0.18  0.00   4.721481       6.892820 
1 1 1 9   14 11 o 116.605 3.7246 110.643 88.800  88.800  153.385  12.217  120.599  12.217  0.05   2.35   0.62  -0.03  14.05872       7.449256 
1 1 1 9   14 12 o 141.779 3.2847 135.706 85.500  85.500  200.393  13.172  202.923  13.172  0.00   0.06   0.09  -0.01  -0.8919983     6.569399 
1 1 1 9   14 13 o 152.735 2.8828 146.876 82.800  82.800  211.418  12.408  257.424  12.408  0.10   0.81   0.05  -0.01  -15.06070      5.765547 
1 1 1 9   14 14 f 106.523 2.6702 91.249  32.300  32.300  103.132  8.0176  124.799  8.0176  0.23   0.15   -0.00 -0.01  -10.17001      5.340412 
1 1 1 9   14 15 o 165.363 2.8995 160.877 273.700 273.700 284.817  13.554  263.628  13.554  0.07   -1.10  0.49  0.06   6.406952       5.798912 
1 1 1 9   14 16 o 148.697 2.5900 144.665 244.200 244.200 209.843  10.881  233.562  10.881  -0.38  -0.79  0.11  -0.14  -7.975555      5.179932 
1 1 1 9   14 17 o 111.651 2.7664 106.725 5.2000  5.2000  128.521  8.7335  121.410  8.7335  0.27   0.02   -0.11 -0.02  3.184418       5.532771 
1 1 1 9   14 18 o 99.265  2.4234 94.886  246.300 246.300 88.815   6.7768  109.145  6.7768  -0.59  -1.36  0.20  -0.22  -10.24044      4.846706 
1 1 1 9   14 19 o 305.349 3.4989 297.567 246.600 246.600 909.764  30.209  962.642  30.209  -0.29  -0.66  0.10  -0.10  -8.658691      6.997796 
1 1 1 9   14 20 o 225.032 2.8193 219.292 8.1000  8.1000  503.680  17.944  511.793  17.944  0.12   0.02   -0.08 -0.02  -1.802658      5.638675 
1 1 1 9   14 21 o 212.761 2.8537 207.402 52.900  52.900  418.970  17.133  490.460  17.133  0.92   1.21   0.04  -0.15  -16.80064      5.707420 
1 1 1 9   14 22 f 63.429  3.4886 56.152  41.300  41.300  38.275   6.2519  42.618   6.2519  0.24   0.21   -0.03 -0.20  -3.423405      6.977137 
1 1 1 9   14 23 o 90.020  2.7299 84.495  79.100  79.100  67.816   6.8723  95.973   6.8723  0.47   2.43   0.41  -0.17  -15.63948      5.459713 
1 1 1 9   14 24 o 212.600 3.4057 207.210 16.300  16.300  466.741  20.474  442.259  20.474  0.23   0.07   -0.03 -0.02  5.757858       6.811378 
1 1 1 9   14 25 o 68.245  3.6607 61.838  17.800  17.800  48.440   7.0632  45.386   7.0632  0.09   0.03   -0.03 -0.02  2.237785       7.321347 
1 1 1 9   14 26 f 175.695 2.7787 171.354 214.600 214.600 292.978  13.792  327.578  13.792  -1.11  -0.76  -0.12 -0.32  -9.846603      5.557424 
1 1 1 9   14 27 o 199.109 5.2611 194.067 0.0000  0.0000  400.023  20.951  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   14 28 o 110.083 3.0051 106.546 105.900 105.900 107.856  9.3062  136.968  9.3062  -0.05  0.19   0.00  0.00   -13.22263      6.010202 
1 1 1 9   14 29 o 60.140  5.3962 56.322  0.0000  0.0000  36.604   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   14 30 o 43.242  8.8586 39.312  0.0000  0.0000  19.996   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   14 31 o 73.095  5.2559 70.485  0.0000  0.0000  54.167   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   14 32 o 64.749  6.7073 62.103  0.0000  0.0000  42.952   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   14 33 o 110.672 6.1880 107.869 0.0000  0.0000  125.371  13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   14 34 o 33.206  13.720 13.476  0.0000  0.0000  6.5859   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   14 35 o 40.574  14.691 31.834  0.0000  0.0000  17.515   15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   14 36 o 66.168  13.829 58.664  0.0000  0.0000  51.685   17.706  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   14 37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   15 0  o 108.896 1.4210 104.120 309.200 309.200 136.300  4.3429  102.225  4.3429  2.50   -3.07  0.13  0.65   15.64565       2.841949 
1 1 1 9   15 1  o 286.466 3.0083 278.697 140.700 140.700 772.653  24.339  874.401  24.339  -3.77  3.08   -0.26 1.28   -17.75912      6.016518 
1 1 1 9   15 2  o 204.306 2.7305 198.180 271.000 271.000 467.410  15.701  371.914  15.701  0.06   -3.38  0.33  0.01   23.37074       5.460957 
1 1 1 9   15 3  o 82.065  1.6403 72.818  321.700 321.700 78.745   3.7702  56.935   3.7702  1.96   -1.55  -0.09 0.38   13.28819       3.280699 
1 1 1 9   15 4  o 99.940  1.7612 92.130  343.600 343.600 91.201   4.9633  109.145  4.9633  1.74   -0.51  -0.39 0.25   -8.977486      3.522329 
1 1 1 9   15 5  o 114.244 1.9987 109.970 155.800 155.800 160.210  6.3473  104.134  6.3473  -7.42  3.34   -0.90 1.02   24.54218       3.997355 
1 1 1 9   15 6  o 153.498 2.1327 149.520 109.000 109.000 239.336  9.2585  232.559  9.2585  -0.10  0.29   0.19  0.15   2.207474       4.265359 
1 1 1 9   15 7  o 161.426 2.2578 157.577 159.900 159.900 262.626  10.308  259.333  10.308  -0.31  0.11   -1.08 0.92   1.019943       4.515548 
1 1 1 9   15 8  o 222.479 3.9064 216.796 354.700 354.700 506.973  24.578  487.501  24.578  0.59   -0.05  -0.42 0.08   4.376022       7.812767 
1 1 1 9   15 9  f 92.136  4.0908 85.878  168.000 168.000 79.651   10.642  91.153   10.642  -0.13  0.03   -0.01 0.00   -6.241554      8.181699 
1 1 1 9   15 10 o 81.906  4.4101 75.736  341.400 341.400 69.534   10.213  65.430   10.213  0.22   -0.07  -0.19 0.14   2.505486       8.820111 
1 1 1 9   15 11 o 64.776  5.3431 58.902  180.600 180.600 32.118   9.5448  53.880   9.5448  -1.39  -0.01  -0.25 -0.01  -16.79801      10.68617 
1 1 1 9   15 12 o 129.722 4.7967 124.897 334.900 334.900 150.856  17.515  189.035  17.515  0.87   -0.41  -0.09 0.10   -14.71580      9.593391 
1 1 1 9   15 13 o 91.650  4.3904 86.925  13.100  13.100  101.891  11.215  68.675   11.215  1.08   0.25   -0.09 -0.05  18.12109       8.780820 
1 1 1 9   15 14 o 84.227  3.8384 77.809  339.500 339.500 64.905   9.1153  77.933   9.1153  0.90   -0.34  -0.27 0.24   -7.734222      7.676730 
1 1 1 9   15 15 o 58.786  3.8125 53.419  251.000 251.000 39.325   6.2996  30.400   6.2996  -0.09  -0.25  0.02  -0.02  7.590561       7.624972 
1 1 1 9   15 16 o 117.774 3.2804 109.770 88.800  88.800  124.799  10.881  154.340  10.881  0.01   0.43   0.02  -0.00  -12.54144      6.560761 
1 1 1 9   15 17 o 208.599 2.8648 203.356 48.900  48.900  421.069  16.894  451.995  16.894  0.46   0.53   0.02  -0.16  -7.412598      5.729541 
1 1 1 9   15 18 o 248.965 2.9509 242.647 119.200 119.200 591.110  20.760  653.247  20.760  -0.49  0.87   0.06  0.10   -12.47902      5.901768 
1 1 1 9   15 19 o 146.590 2.5118 142.903 15.000  15.000  204.450  10.404  226.642  10.404  0.43   0.12   -0.05 -0.03  -7.569305      5.023522 
1 1 1 9   15 20 o 233.646 2.9032 227.730 227.100 227.100 554.268  19.185  541.430  19.185  -0.05  -0.05  0.00  -0.01  2.747269       5.806484 
1 1 1 9   15 21 o 106.805 2.6724 100.798 229.900 229.900 108.811  8.0654  120.217  8.0654  -0.19  -0.22  0.01  -0.05  -5.339684      5.344739 
1 1 1 9   15 22 o 139.197 2.7759 135.655 237.700 237.700 192.758  10.929  196.289  10.929  -0.03  -0.05  0.02  -0.04  -1.268555      5.551883 
1 1 1 9   15 23 o 62.465  3.6297 56.499  37.700  37.700  48.249   6.2996  31.259   6.2996  0.79   0.61   -0.03 -0.12  13.59951       7.259344 
1 1 1 9   15 24 o 175.257 2.8625 170.788 216.200 216.200 292.262  14.174  325.526  14.174  -0.85  -0.62  -0.07 -0.22  -9.489960      5.725073 
1 1 1 9   15 25 o 103.443 2.7612 100.264 124.600 124.600 114.776  8.0654  100.602  8.0654  -0.29  0.42   0.03  0.09   6.851105       5.522309 
1 1 1 9   15 26 o 44.042  5.4180 39.776  0.0000  0.0000  19.615   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   15 27 o 42.875  6.4559 37.996  0.0000  0.0000  18.708   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   15 28 o 64.751  5.8226 59.492  0.0000  0.0000  42.570   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   15 29 o 83.321  5.2981 80.056  0.0000  0.0000  70.393   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   15 30 o 101.308 4.6166 97.662  0.0000  0.0000  103.848  9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   15 31 o 140.854 4.9129 137.288 0.0000  0.0000  201.348  13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   15 32 o 43.086  10.267 39.961  0.0000  0.0000  20.617   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   15 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   15 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   15 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   16 0  o 228.410 2.4395 222.551 79.900  79.900  500.339  15.749  545.391  15.749  0.51   2.87   1.17  -0.43  -9.862000      4.878942 
1 1 1 9   16 1  o 263.063 2.7136 256.505 208.800 208.800 708.225  20.187  678.971  20.187  -0.86  -0.47  -0.26 -0.42  5.560425       5.427201 
1 1 1 9   16 2  o 183.545 2.2302 178.940 0.8000  0.8000  310.541  11.549  365.328  11.549  1.75   0.02   -0.18 -0.00  -14.92476      4.460393 
1 1 1 9   16 3  o 211.678 2.5868 206.297 168.300 168.300 478.959  15.463  419.924  15.463  -1.98  0.41   -0.29 0.13   13.94443       5.173664 
1 1 1 9   16 4  o 303.265 3.6971 295.328 91.700  91.700  965.124  31.689  882.561  31.689  -0.08  2.62   0.81  0.05   13.61227       7.394293 
1 1 1 9   16 5  o 77.175  1.7072 69.958  201.800 201.800 62.900   3.7225  56.410   3.7225  -0.13  -0.05  -0.01 -0.01  4.205032       3.414469 
1 1 1 9   16 6  o 124.280 3.6663 119.517 60.400  60.400  171.139  12.838  139.784  12.838  0.74   1.30   0.16  -0.26  12.61458       7.332520 
1 1 1 9   16 7  o 120.812 3.9645 117.399 349.100 349.100 160.067  13.506  133.818  13.506  0.61   -0.12  -0.07 0.03   10.86326       7.928954 
1 1 1 9   16 8  o 206.948 6.5032 201.706 0.0000  0.0000  431.139  26.916  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   16 9  o 105.593 6.8246 101.836 0.0000  0.0000  112.342  14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   16 10 o 139.398 5.4606 135.429 0.0000  0.0000  195.239  15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   16 11 o 127.224 5.7018 120.616 0.0000  0.0000  162.691  14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   16 12 o 156.524 6.1742 152.273 0.0000  0.0000  246.590  19.328  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   16 13 o 311.849 8.1568 303.951 0.0000  0.0000  984.261  50.874  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   16 14 o 116.014 6.3761 111.275 0.0000  0.0000  135.584  14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   16 15 o 77.253  3.2325 66.544  254.200 254.200 60.132   7.0632  59.703   7.0632  -0.01  -0.05  0.67  -0.42  0.2779922      6.465065 
1 1 1 9   16 16 o 152.183 3.4275 147.833 17.300  17.300  256.183  14.699  210.368  14.699  0.60   0.19   -0.03 -0.02  15.05266       6.854914 
1 1 1 9   16 17 o 115.552 3.5715 111.709 342.500 342.500 157.680  11.549  112.724  11.549  0.60   -0.19  -0.02 0.01   19.45274       7.143012 
1 1 1 9   16 18 o 181.962 2.7540 177.554 219.300 219.300 332.207  14.174  332.398  14.174  -0.01  -0.01  -0.11 -0.56  -0.5245972E-01 5.508057 
1 1 1 9   16 19 o 52.162  2.8972 40.727  74.600  74.600  30.973   4.2474  23.910   4.2474  0.31   1.12   0.48  -0.28  6.770462       5.794385 
1 1 1 9   16 20 o 67.376  2.7528 62.281  245.400 245.400 39.038   5.2019  52.640   5.2019  -0.45  -0.99  0.14  -0.16  -10.09357      5.505541 
1 1 1 9   16 21 o 113.228 2.6410 109.612 296.700 296.700 121.410  8.4472  136.300  8.4472  0.25   -0.49  0.07  0.10   -6.575211      5.281933 
1 1 1 9   16 22 o 137.601 2.7328 134.104 348.200 348.200 171.520  10.595  210.081  10.595  0.86   -0.18  -0.06 0.03   -14.01189      5.465662 
1 1 1 9   16 23 o 47.693  4.3528 42.861  0.0000  0.0000  22.908   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   16 24 o 157.542 2.9176 153.558 220.600 220.600 265.966  12.981  234.421  12.981  -0.45  -0.39  -0.01 -0.07  10.01181       5.835164 
1 1 1 9   16 25 o 84.554  3.2612 81.383  261.100 261.100 78.220   7.7790  66.336   7.7790  -0.11  -0.71  0.19  -0.06  7.027054       6.522311 
1 1 1 9   16 26 o 94.176  3.3147 91.844  91.700  91.700  88.862   8.8290  90.437   8.8290  -0.00  0.07   0.13  0.01   -0.8361435     6.629313 
1 1 1 9   16 27 o 74.577  4.2876 68.349  0.0000  0.0000  56.124   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   16 28 o 24.489  8.7534 12.650  0.0000  0.0000  5.4883   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   16 29 o 77.400  8.4473 72.779  0.0000  0.0000  62.566   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   16 30 o 29.913  14.031 26.638  0.0000  0.0000  -14.8899 21.333  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   16 31 o 60.599  12.906 56.585  0.0000  0.0000  42.140   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   16 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   16 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   17 0  o 179.544 2.0491 174.918 359.600 359.600 315.218  10.404  330.489  10.404  0.40   -0.00  -0.13 0.00   -4.252930      4.098272 
1 1 1 9   17 1  f 107.636 1.5363 103.423 182.000 182.000 115.874  4.6770  116.017  4.6770  -0.00  -0.00  -0.04 -0.00  -0.6651306E-01 3.072508 
1 1 1 9   17 2  f 158.523 2.1150 153.258 104.600 104.600 276.704  9.4494  227.835  9.4494  -0.39  1.49   0.13  0.07   15.41397       4.229950 
1 1 1 9   17 3  o 195.578 2.6427 190.428 216.500 216.500 363.467  14.604  403.937  14.604  -1.64  -1.22  -0.20 -0.65  -10.34628      5.285426 
1 1 1 9   17 4  o 174.913 2.3415 170.368 82.500  82.500  334.546  11.549  279.759  11.549  0.24   1.82   0.21  -0.06  15.66132       4.682986 
1 1 1 9   17 5  o 198.783 4.3210 193.800 269.700 269.700 391.051  24.292  404.652  24.292  -0.00  -0.28  0.20  -0.00  -3.421173      8.641912 
1 1 1 9   17 6  o 163.217 6.7982 159.083 0.0000  0.0000  268.639  22.192  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   17 7  f 83.054  7.2114 78.383  0.0000  0.0000  69.629   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   17 8  o 106.783 6.1899 99.734  0.0000  0.0000  114.824  13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   17 9  o 44.398  11.786 36.852  0.0000  0.0000  20.951   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   17 10 o 120.352 5.8688 117.030 0.0000  0.0000  145.845  14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   17 11 o 165.212 6.3695 161.028 0.0000  0.0000  275.272  21.046  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   17 12 o 107.786 6.5087 103.072 0.0000  0.0000  117.258  14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   17 13 o 110.435 6.2877 106.864 0.0000  0.0000  123.080  13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   17 14 o 104.836 3.3808 101.555 286.200 286.200 107.665  10.022  113.440  10.022  0.08   -0.26  0.18  0.11   -2.754112      6.761506 
1 1 1 9   17 15 o 194.185 3.9649 189.247 204.700 204.700 364.373  21.762  396.444  21.762  -0.47  -0.22  -0.07 -0.08  -8.257721      7.929859 
1 1 1 9   17 16 o 94.794  5.5380 90.212  0.0000  0.0000  90.628   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   17 17 o 68.073  6.1695 63.136  0.0000  0.0000  46.865   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   17 18 o 48.141  9.6590 42.237  0.0000  0.0000  24.673   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   17 19 o 139.587 3.5927 135.985 333.500 333.500 176.770  14.126  217.574  14.126  1.07   -0.53  -0.09 0.12   -14.61601      7.185488 
1 1 1 9   17 20 o 32.543  10.611 22.727  0.0000  0.0000  10.786   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   17 21 o 53.749  10.181 50.277  0.0000  0.0000  31.021   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   17 22 o 18.104  4.2800 11.857  0.0000  0.0000  3.4361   1.5272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   17 23 f 60.117  5.1204 56.010  0.0000  0.0000  36.604   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   17 24 o 63.025  5.3384 58.661  0.0000  0.0000  40.279   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   17 25 o 30.863  10.579 24.587  0.0000  0.0000  9.5448   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   17 26 o 99.287  5.0470 96.773  0.0000  0.0000  100.125  10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   17 27 o 80.955  6.3373 78.009  0.0000  0.0000  67.291   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   17 28 o 31.664  11.567 21.970  0.0000  0.0000  9.5448   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   17 29 o 73.661  10.755 70.200  0.0000  0.0000  58.892   15.844  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   17 30 f 25.863  11.754 18.806  0.0000  0.0000  -4.8201  13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   17 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   18 0  o 87.613  1.9669 82.723  303.400 303.400 81.417   4.8679  72.493   4.8679  0.21   -0.32  0.03  0.08   5.093109       3.933753 
1 1 1 9   18 1  f 144.747 1.9510 140.750 98.600  98.600  226.212  7.9699  194.142  7.9699  -0.32  2.10   0.50  0.15   11.07813       3.901956 
1 1 1 9   18 2  o 124.803 4.2328 121.408 46.100  46.100  178.440  14.842  136.920  14.842  0.73   0.76   0.00  -0.11  16.63417       8.465508 
1 1 1 9   18 3  o 127.154 4.2542 123.964 103.700 103.700 187.651  15.176  140.070  15.176  -0.28  1.14   0.10  0.05   18.70992       8.508409 
1 1 1 9   18 4  o 89.436  3.2017 85.082  0.0000  0.0000  80.176   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 5  o 148.950 6.5522 145.178 0.0000  0.0000  224.112  19.519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 6  o 125.489 5.9328 121.879 0.0000  0.0000  158.826  14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 7  o 83.711  6.8983 78.423  0.0000  0.0000  70.918   11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 8  o 127.385 7.2494 123.390 0.0000  0.0000  164.505  18.469  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 9  o 75.765  7.2753 70.755  0.0000  0.0000  58.223   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 10 o 178.133 6.7514 173.623 0.0000  0.0000  321.326  24.053  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 11 o 99.998  7.0156 96.079  0.0000  0.0000  101.414  14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 12 o 43.941  8.0670 35.720  0.0000  0.0000  20.283   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 13 o 229.407 6.1058 223.598 0.0000  0.0000  532.744  28.014  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 14 o 23.392  9.7029 12.866  0.0000  0.0000  1.7181   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 15 o 171.333 3.8343 167.045 238.200 238.200 311.304  18.565  282.527  18.565  -0.30  -0.49  0.05  -0.10  8.398148       7.668692 
1 1 1 9   18 16 o 193.885 5.0583 188.977 0.0000  0.0000  379.741  19.615  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 17 o 68.514  5.6770 63.862  0.0000  0.0000  47.581   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 18 o 25.181  9.8844 9.9596  0.0000  0.0000  4.1997   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 19 o 25.553  9.9658 19.982  0.0000  0.0000  4.5338   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 20 o 25.382  10.934 18.960  0.0000  0.0000  0.1432   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 21 o 66.318  8.4196 61.442  0.0000  0.0000  45.576   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 22 o 37.438  12.933 33.019  0.0000  0.0000  14.651   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 23 o 41.600  9.5960 38.034  0.0000  0.0000  18.946   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 24 o 108.675 7.0483 105.923 0.0000  0.0000  122.031  15.319  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 25 o 128.049 6.7645 124.805 0.0000  0.0000  169.039  17.324  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 26 o 22.381  10.255 5.0103  0.0000  0.0000  -5.8223  10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 27 o 109.634 9.7508 106.857 0.0000  0.0000  129.285  21.380  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   18 28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   18 29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   19 0  o 27.148  3.4280 18.133  0.0000  0.0000  7.3972   1.8612  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 1  o 34.532  5.1825 15.346  0.0000  0.0000  12.026   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 2  o 231.819 5.1364 225.950 0.0000  0.0000  541.955  23.814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 3  o 77.933  2.3883 73.609  0.0000  0.0000  60.848   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 4  o 121.673 6.2757 118.593 0.0000  0.0000  149.997  15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 5  o 117.447 6.2374 114.474 0.0000  0.0000  139.784  14.651  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 6  o 106.135 6.9022 102.569 0.0000  0.0000  114.538  14.651  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 7  o 112.407 6.4322 109.560 0.0000  0.0000  128.235  14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 8  o 91.451  6.7580 87.846  0.0000  0.0000  85.044   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 9  o 105.209 3.2092 102.608 79.300  79.300  115.779  9.5448  107.427  9.5448  0.09   0.49   0.30  -0.12  3.969124       6.418487 
1 1 1 9   19 10 o 37.077  9.0194 27.202  0.0000  0.0000  14.747   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 11 o 61.952  6.1627 58.794  0.0000  0.0000  38.991   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 12 o 25.253  10.003 14.800  0.0000  0.0000  3.9611   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 13 o 65.366  6.3154 56.806  0.0000  0.0000  43.477   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 14 o 163.020 5.2402 158.890 0.0000  0.0000  269.164  17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 15 o 46.282  9.2984 42.893  0.0000  0.0000  23.051   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 16 o 31.570  11.245 25.655  0.0000  0.0000  9.4494   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 17 f 101.122 5.2386 97.138  0.0000  0.0000  103.752  10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 18 o 55.820  6.6260 52.152  0.0000  0.0000  31.975   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 19 o 73.945  7.5511 71.664  0.0000  0.0000  56.601   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 20 o 116.369 6.2747 113.421 0.0000  0.0000  138.877  14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 21 o 108.854 6.1379 106.099 0.0000  0.0000  121.553  13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 22 o 78.660  9.3737 74.842  0.0000  0.0000  65.573   14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 23 o 76.416  7.6193 73.266  0.0000  0.0000  60.944   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 24 o 20.364  9.9819 14.106  0.0000  0.0000  -23.9098 13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   19 25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   19 26 o 106.387 7.7830 102.422 0.0000  0.0000  119.072  16.560  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 0  o 121.202 3.3272 118.133 0.0000  0.0000  147.611  8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 1  o 180.238 3.3760 175.677 0.0000  0.0000  326.480  12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 2  o 38.815  3.0738 34.046  0.0000  0.0000  15.129   2.3862  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 3  o 91.161  2.4605 87.533  0.0000  0.0000  83.326   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 4  o 42.457  12.689 37.014  0.0000  0.0000  19.710   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 5  o 73.713  8.5461 71.284  0.0000  0.0000  56.171   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 6  o 114.426 6.3187 111.528 0.0000  0.0000  133.436  14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 7  f 36.245  8.8797 32.671  0.0000  0.0000  14.174   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 8  o 26.702  9.6536 7.5593  0.0000  0.0000  6.3950   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 9  o 96.120  4.4685 93.686  0.0000  0.0000  93.301   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 10 o 79.706  6.3467 74.222  0.0000  0.0000  64.809   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 11 o 50.887  8.1592 36.321  0.0000  0.0000  26.821   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 12 o 40.823  9.2696 36.909  0.0000  0.0000  18.135   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 13 o 138.479 4.7731 134.971 0.0000  0.0000  194.428  13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 14 o 51.714  8.2594 47.459  0.0000  0.0000  27.871   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 15 f 77.239  7.1365 73.806  0.0000  0.0000  61.612   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 16 o 80.058  6.6765 77.371  0.0000  0.0000  66.050   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 17 o 104.645 5.5867 101.994 0.0000  0.0000  111.817  11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 18 o 112.948 6.1478 110.089 0.0000  0.0000  130.907  13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 19 o 25.474  11.433 21.971  0.0000  0.0000  -3.1498  12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 20 o 47.784  12.922 43.080  0.0000  0.0000  26.773   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 21 o 69.740  8.6224 65.417  0.0000  0.0000  51.494   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   20 22 o 29.841  11.638 23.070  0.0000  0.0000  7.3972   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   21 0  o 21.060  8.8777 10.778  0.0000  0.0000  0.9545   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   21 1  o 33.596  11.442 25.835  0.0000  0.0000  11.645   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   21 2  o 47.188  9.6880 42.773  0.0000  0.0000  24.292   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   21 3  o 32.081  12.161 19.633  0.0000  0.0000  8.9721   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   21 4  o 68.315  5.1696 64.518  0.0000  0.0000  47.438   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   21 5  o 57.023  5.6911 53.660  0.0000  0.0000  33.168   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   21 6  o 137.668 4.6453 134.183 0.0000  0.0000  192.089  12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   21 7  o 65.774  6.6027 61.696  0.0000  0.0000  44.479   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   21 8  o 125.178 5.3375 122.008 0.0000  0.0000  159.685  13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   21 9  o 71.251  5.9947 67.357  0.0000  0.0000  52.019   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   21 10 o 81.594  6.4047 78.627  0.0000  0.0000  68.436   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   21 11 o 30.387  10.621 25.365  0.0000  0.0000  9.2107   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   21 12 o 62.785  7.3731 58.179  0.0000  0.0000  40.900   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   21 13 o 73.668  6.9965 70.709  0.0000  0.0000  56.219   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   21 14 o 54.653  9.0379 49.309  0.0000  0.0000  31.784   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   21 15 o 42.914  11.772 39.201  0.0000  0.0000  21.142   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   21 16 f 48.773  12.043 39.092  0.0000  0.0000  27.441   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   21 17 o 43.649  11.838 39.181  0.0000  0.0000  21.953   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   21 18 o 144.299 5.8374 140.645 0.0000  0.0000  214.329  16.847  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   22 0  o 46.776  10.326 38.238  0.0000  0.0000  24.435   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   22 1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   22 2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 9   22 3  o 30.906  11.275 18.619  0.0000  0.0000  9.2585   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   22 4  o 44.269  12.566 40.821  0.0000  0.0000  22.764   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   22 5  f 87.414  8.2167 84.449  0.0000  0.0000  80.511   14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   22 6  o 96.155  6.7748 92.010  0.0000  0.0000  95.830   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   22 7  o 86.944  8.0414 84.558  0.0000  0.0000  79.461   13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   22 8  o 61.067  11.994 55.900  0.0000  0.0000  42.522   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   22 9  o 31.361  13.315 24.264  0.0000  0.0000  4.1997   14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   22 10 o 39.778  13.177 32.279  0.0000  0.0000  17.992   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   22 11 o 59.216  11.782 52.370  0.0000  0.0000  40.088   13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 9   22 12 o 46.034  14.479 35.339  0.0000  0.0000  25.723   14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  0  0  o 139.739 3.5398 138.353 0.0000  0.0000  195.717  9.8789  195.717  9.8789  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  1  o 94.271  4.1687 66.616  0.0000  0.0000  89.435   7.8267  89.435   7.8267  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  2  o 72.394  2.9774 45.785  0.0000  0.0000  52.687   4.2952  52.687   4.2952  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  3  o 98.996  3.3104 0.4216  0.0000  0.0000  98.359   6.5382  98.359   6.5382  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  4  o 286.520 7.5570 286.268 0.0000  0.0000  823.813  43.238  823.813  43.238  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  5  o 80.274  3.8536 67.001  0.0000  0.0000  64.905   6.1564  64.905   6.1564  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  6  f 385.710 13.978 385.710 0.0000  0.0000  1499.20  107.522 1499.20  107.522 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  7  o 229.754 5.3135 229.712 0.0000  0.0000  528.974  24.387  528.974  24.387  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  8  o 259.773 5.6368 259.772 0.0000  0.0000  676.107  29.255  676.107  29.255  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  9  o 673.140 13.753 673.140 0.0000  0.0000  4548.87  184.979 4548.87  184.979 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  10 o 581.932 11.824 581.932 0.0000  0.0000  3396.67  137.493 3396.67  137.493 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  11 o 362.412 7.6849 362.412 0.0000  0.0000  1316.14  55.646  1316.14  55.646  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  12 o 87.033  2.9963 55.612  0.0000  0.0000  76.024   5.2019  76.024   5.2019  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  13 f 89.187  3.5708 61.465  0.0000  0.0000  79.938   6.3473  79.938   6.3473  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  14 o 468.832 8.6641 468.832 0.0000  0.0000  2202.51  81.179  2202.51  81.179  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  15 o 442.408 9.2808 442.408 0.0000  0.0000  1962.18  82.038  1962.18  82.038  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  16 o 206.337 4.4570 206.332 0.0000  0.0000  426.462  18.374  426.462  18.374  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  17 o 97.677  3.2325 58.368  0.0000  0.0000  95.734   6.2996  95.734   6.2996  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  18 o 269.593 5.4129 258.320 0.0000  0.0000  728.031  29.159  728.031  29.159  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  19 o 253.673 5.3483 253.017 0.0000  0.0000  644.705  27.107  644.705  27.107  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  20 o 399.314 7.6013 399.314 0.0000  0.0000  1598.23  60.657  1598.23  60.657  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  21 o 247.006 6.0555 247.006 0.0000  0.0000  611.727  29.875  611.727  29.875  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  22 o 534.623 11.680 534.623 0.0000  0.0000  2872.85  124.751 2872.85  124.751 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  23 o 232.280 6.8136 232.280 0.0000  0.0000  541.668  31.593  541.668  31.593  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  24 o 52.467  10.936 23.205  0.0000  0.0000  30.925   10.118  30.925   10.118  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  25 o 17.550  10.270 6.9775  0.0000  0.0000  3.7702   5.9178  3.7702   5.9178  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  26 o 308.607 7.7585 308.607 0.0000  0.0000  956.772  47.820  956.772  47.820  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  27 o 16.272  11.131 4.1022  0.0000  0.0000  -5.5360  10.833  -5.5360  10.833  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  28 o 99.325  4.9023 99.325  0.0000  0.0000  99.505   9.6880  99.505   9.6880  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  29 o 126.286 4.5477 125.799 0.0000  0.0000  160.305  11.454  160.305  11.454  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  30 o 240.767 5.5368 240.767 0.0000  0.0000  581.804  26.630  581.804  26.630  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  31 o 248.970 5.6612 248.970 0.0000  0.0000  622.274  28.157  622.274  28.157  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  32 o 270.017 6.5481 270.017 0.0000  0.0000  732.660  35.316  732.660  35.316  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  33 f 139.240 5.7450 139.239 0.0000  0.0000  195.335  15.940  195.335  15.940  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  34 o 62.766  10.123 60.571  0.0000  0.0000  42.045   11.883  42.045   11.883  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  35 o 69.266  12.866 68.740  0.0000  0.0000  52.926   16.083  52.926   16.083  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  36 o 96.604  9.6866 96.413  0.0000  0.0000  96.880   18.374  96.880   18.374  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  37 o 88.529  9.4632 88.529  0.0000  0.0000  81.751   16.417  81.751   16.417  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  38 o 79.065  10.578 78.854  0.0000  0.0000  64.762   16.560  64.762   16.560  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  39 o 56.037  17.568 50.115  0.0000  0.0000  40.470   17.228  40.470   17.228  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  40 o 61.156  20.450 59.802  0.0000  0.0000  50.301   22.239  50.301   22.239  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  41 o 113.699 10.734 113.699 0.0000  0.0000  135.727  24.005  135.727  24.005  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 10  0  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  0  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  1  0  o 86.362  1.3929 64.621  13.500  13.500  66.957   3.3884  82.658   3.3884  2.60   0.62   -1.05 -0.53  -9.090317      2.785877 
1 1 1 10  1  1  o 315.155 4.0587 306.102 191.000 191.000 1057.52  36.127  934.533  36.127  -3.21  -0.63  -0.74 -0.30  19.51181       8.117431 
1 1 1 10  1  2  o 104.803 2.1924 80.367  63.200  63.200  93.826   6.4428  127.232  6.4428  2.41   4.76   1.10  -1.49  -15.93791      4.384823 
1 1 1 10  1  3  o 245.316 3.3231 231.648 310.800 310.800 619.936  23.051  585.288  23.051  0.89   -1.03  0.12  0.83   7.061844       6.646278 
1 1 1 10  1  4  o 356.555 5.7356 348.520 324.200 324.200 1284.40  57.842  1266.17  57.842  0.33   -0.24  -0.36 1.07   2.556488       11.47116 
1 1 1 10  1  5  o 326.817 4.1980 317.335 342.300 342.300 1090.59  38.800  1048.97  38.800  0.83   -0.26  -0.45 0.32   6.366760       8.395950 
1 1 1 10  1  6  f 382.751 5.2507 373.799 188.700 188.700 1448.47  56.839  1487.66  56.839  -0.77  -0.12  -0.86 -0.27  -5.118378      10.50141 
1 1 1 10  1  7  o 194.085 2.6950 182.353 137.800 137.800 378.834  14.794  374.920  14.794  -0.15  0.14   -0.08 0.78   1.008179       5.390090 
1 1 1 10  1  8  o 684.941 7.0084 667.668 113.200 113.200 4849.05  135.727 4563.95  135.727 -0.81  1.89   0.41  0.43   20.81226       14.01682 
1 1 1 10  1  9  o 124.963 1.7826 106.133 130.600 130.600 159.494  6.2996  152.908  6.2996  -0.57  0.66   0.25  1.61   2.635162       3.565243 
1 1 1 10  1  10 o 144.912 2.1776 141.473 138.700 138.700 213.327  8.9244  206.788  8.9244  -0.86  0.75   -0.54 4.14   2.255905       4.355112 
1 1 1 10  1  11 o 451.990 4.1215 440.960 184.800 184.800 2018.25  52.687  2071.18  52.687  -0.88  -0.07  -0.64 -0.11  -5.854797      8.243095 
1 1 1 10  1  12 o 236.863 2.7570 228.569 350.300 350.300 552.931  18.469  569.635  18.469  0.65   -0.11  -0.63 0.22   -3.525986      5.514079 
1 1 1 10  1  13 o 279.519 2.7678 269.778 141.300 141.300 689.804  21.762  879.173  21.762  -10.41 8.34   -0.65 2.93   -33.87408      5.535651 
1 1 1 10  1  14 o 214.298 2.4673 202.152 80.900  80.900  434.003  14.938  485.497  14.938  0.42   2.62   0.91  -0.30  -12.01462      4.934696 
1 1 1 10  1  15 o 133.228 1.9781 97.418  87.800  87.800  167.655  7.4450  187.699  7.4450  0.10   2.50   1.92  -0.15  -7.522491      3.956138 
1 1 1 10  1  16 o 130.120 2.0875 116.832 291.200 291.200 191.660  7.6359  148.422  7.6359  1.39   -3.58  0.71  0.65   16.61474       4.175006 
1 1 1 10  1  17 o 178.799 2.0610 161.234 15.500  15.500  297.846  10.404  342.468  10.404  2.12   0.59   -0.48 -0.29  -12.47829      4.122002 
1 1 1 10  1  18 o 301.833 3.0244 293.681 193.300 193.300 900.649  25.819  922.602  25.819  -0.51  -0.12  -0.42 -0.21  -3.636627      6.048895 
1 1 1 10  1  19 o 249.308 2.5653 240.900 100.000 100.000 676.059  18.040  569.921  18.040  -0.88  5.00   1.08  0.39   21.28661       5.130574 
1 1 1 10  1  20 o 155.151 2.0007 145.229 248.700 248.700 213.040  8.7335  270.261  8.7335  -1.36  -3.50  0.54  -0.49  -18.44049      4.001486 
1 1 1 10  1  21 o 344.910 3.9202 336.154 278.700 278.700 1150.63  38.227  1232.71  38.227  0.31   -2.03  0.82  0.26   -11.89954      7.840490 
1 1 1 10  1  22 o 274.733 3.2923 267.842 141.500 141.500 768.930  25.580  742.539  25.580  -0.38  0.30   -0.04 0.18   4.803070       6.584540 
1 1 1 10  1  23 o 259.209 3.2834 252.489 160.700 160.700 704.073  24.053  642.175  24.053  -1.39  0.49   -0.22 0.17   11.93979       6.566711 
1 1 1 10  1  24 o 129.128 2.7704 115.975 279.900 279.900 169.182  10.118  164.696  10.118  0.04   -0.24  0.29  0.10   1.737061       5.540714 
1 1 1 10  1  25 o 183.211 3.0050 177.520 78.800  78.800  320.085  15.558  352.586  15.558  0.28   1.40   0.40  -0.16  -8.869598      6.009955 
1 1 1 10  1  26 o 327.272 3.8425 319.076 137.800 137.800 1039.00  35.554  1109.54  35.554  -1.43  1.30   -0.07 0.71   -10.77640      7.685057 
1 1 1 10  1  27 o 79.511  2.9494 74.405  119.900 119.900 54.930   6.5859  72.350   6.5859  -1.06  1.85   0.31  0.53   -10.95396      5.898825 
1 1 1 10  1  28 o 99.526  2.4512 94.333  90.400  90.400  82.944   6.8245  116.876  6.8245  -0.01  1.09   0.06  0.00   -17.04676      4.902382 
1 1 1 10  1  29 o 258.199 3.1247 251.747 136.800 136.800 648.379  22.812  688.515  22.812  -0.49  0.46   -0.01 0.13   -7.772263      6.249467 
1 1 1 10  1  30 o 152.611 2.4677 146.969 344.900 344.900 222.251  10.642  244.586  10.642  2.03   -0.55  -1.03 0.60   -7.317581      4.935322 
1 1 1 10  1  31 o 241.946 2.9924 235.815 42.100  42.100  600.799  20.474  573.214  20.474  0.21   0.19   -0.00 -0.04  5.700562       5.984823 
1 1 1 10  1  32 f 29.127  9.9515 8.9080  0.0000  0.0000  7.9222   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  1  33 o 111.712 2.8492 106.255 233.000 233.000 113.536  8.9721  137.207  8.9721  -0.62  -0.82  0.04  -0.15  -10.59476      5.698333 
1 1 1 10  1  34 o 135.493 3.1746 131.333 213.500 213.500 166.509  12.122  202.732  12.122  -1.33  -0.88  -0.10 -0.24  -13.36696      6.349290 
1 1 1 10  1  35 o 155.153 3.1625 151.233 102.700 102.700 262.578  13.840  221.344  13.840  -0.13  0.58   0.04  0.02   13.28806       6.324926 
1 1 1 10  1  36 o 174.711 3.6864 170.358 175.100 175.100 285.676  18.183  328.580  18.183  -1.01  0.09   -0.16 0.03   -12.27855      7.372790 
1 1 1 10  1  37 o 79.439  7.4194 74.678  0.0000  0.0000  63.855   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  1  38 o 138.475 3.6747 134.821 268.900 268.900 207.027  14.365  179.633  14.365  -0.01  -0.47  0.05  -0.00  9.891144       7.349327 
1 1 1 10  1  39 o 72.497  8.7223 67.848  0.0000  0.0000  53.737   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  1  40 o 98.297  7.0642 95.178  0.0000  0.0000  98.359   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  1  41 o 94.185  8.1580 90.034  0.0000  0.0000  91.201   15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  1  42 f 75.566  11.178 70.777  0.0000  0.0000  60.562   16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  1  43 o 55.362  16.662 46.153  0.0000  0.0000  36.223   19.949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  1  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  1  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  2  0  o 100.204 1.9647 81.014  345.700 345.700 121.124  5.4883  81.704   5.4883  5.81   -1.48  -1.27 0.69   19.66995       3.929362 
1 1 1 10  2  1  o 550.573 6.7943 536.609 327.600 327.600 3051.14  105.804 3039.36  105.804 0.02   -0.01  -0.02 0.03   1.070496       13.58858 
1 1 1 10  2  2  o 146.172 3.1834 139.671 359.100 359.100 289.017  12.647  149.997  12.647  21.09  -0.32  -4.29 0.13   47.55357       6.366785 
1 1 1 10  2  3  o 131.373 3.0097 121.178 122.500 122.500 152.097  11.120  194.667  11.120  -1.73  2.71   0.35  0.74   -16.20192      6.019377 
1 1 1 10  2  4  o 316.899 4.1752 308.049 224.200 224.200 982.018  37.416  1029.60  37.416  -1.34  -1.30  -0.05 -1.80  -7.507263      8.350447 
1 1 1 10  2  5  o 233.008 3.1522 223.405 342.900 342.900 520.097  20.760  567.057  20.760  1.19   -0.37  -0.28 0.19   -10.07703      6.304435 
1 1 1 10  2  6  o 280.047 3.9706 274.500 297.400 297.400 778.189  31.450  792.029  31.450  0.29   -0.56  1.02  1.45   -2.471008      7.941275 
1 1 1 10  2  7  o 241.373 3.3906 236.558 136.800 136.800 590.586  23.146  575.505  23.146  -0.63  0.59   -0.12 1.79   3.123962       6.781149 
1 1 1 10  2  8  o 127.376 2.6096 27.393  206.500 206.500 163.455  9.4016  161.164  9.4016  -0.26  -0.13  -1.17 -1.56  0.8992157      5.219281 
1 1 1 10  2  9  o 260.619 2.9034 250.719 279.000 279.000 644.800  21.380  715.145  21.380  0.09   -0.58  0.04  0.01   -13.49580      5.806721 
1 1 1 10  2  10 o 236.080 2.6444 225.203 261.600 261.600 656.254  17.467  466.837  17.467  -3.03  -20.47 4.76  -1.44  40.11714       5.288755 
1 1 1 10  2  11 o 562.572 5.5862 548.750 148.800 148.800 3084.69  88.862  3255.88  88.862  -1.62  0.98   -0.31 0.59   -15.21460      11.17231 
1 1 1 10  2  12 o 404.852 3.8010 395.097 109.500 109.500 1630.11  43.524  1650.44  43.524  -0.13  0.36   0.48  0.39   -2.510864      7.601991 
1 1 1 10  2  13 o 225.408 2.7689 218.936 157.100 157.100 468.173  17.610  550.068  17.610  -3.19  1.35   -0.54 0.55   -18.16583      5.537798 
1 1 1 10  2  14 o 186.635 2.0135 165.904 261.700 261.700 316.936  10.595  381.363  10.595  -0.64  -4.41  1.13  -0.34  -17.26028      4.026943 
1 1 1 10  2  15 o 702.292 6.2779 684.504 251.100 251.100 4940.97  124.703 4944.88  124.703 -0.00  -0.00  0.00  -0.00  -0.2786255     12.55579 
1 1 1 10  2  16 f 510.404 4.6687 497.056 275.600 275.600 2551.19  67.386  2665.92  67.386  0.12   -1.26  0.44  0.09   -11.23898      9.337311 
1 1 1 10  2  17 f 191.329 2.3194 170.453 342.700 342.700 366.044  12.551  366.330  12.551  0.01   -0.00  -0.21 0.15   -0.7482910E-01 4.638721 
1 1 1 10  2  18 o 515.392 4.7841 502.340 344.000 344.000 2596.19  69.725  2725.71  69.725  0.14   -0.04  -0.00 0.00   -12.56546      9.568233 
1 1 1 10  2  19 o 252.712 2.6681 242.443 317.300 317.300 599.033  19.042  680.259  19.042  1.48   -1.36  -0.03 0.32   -16.07097      5.336161 
1 1 1 10  2  20 o 419.367 3.9510 408.746 191.800 191.800 1758.44  46.865  1763.74  46.865  -0.00  -0.00  -0.00 -0.00  -0.6316223     7.902055 
1 1 1 10  2  21 o 132.834 2.7211 98.782  286.500 286.500 167.416  10.213  185.981  10.213  0.09   -0.29  0.02  0.02   -6.987915      5.442250 
1 1 1 10  2  22 o 63.556  3.9037 50.626  185.700 185.700 39.325   7.0154  41.615   7.0154  -0.06  -0.01  -0.02 -0.00  -1.802143      7.807494 
1 1 1 10  2  23 f 409.313 4.5578 398.907 116.600 116.600 1614.22  52.735  1746.89  52.735  -0.90  1.80   0.26  0.35   -16.20679      9.115595 
1 1 1 10  2  24 o 138.292 2.5842 130.755 108.200 108.200 172.666  10.070  211.179  10.070  -0.64  1.93   0.24  0.18   -13.92462      5.168440 
1 1 1 10  2  25 o 177.389 4.2556 172.728 294.700 294.700 344.950  21.285  287.538  21.285  0.84   -1.83  0.26  0.30   16.18251       8.511112 
1 1 1 10  2  26 o 208.903 3.1042 203.436 245.500 245.500 480.104  18.278  396.349  18.278  -1.04  -2.28  0.18  -0.20  20.04654       6.208356 
1 1 1 10  2  27 o 258.542 3.1979 252.165 281.100 281.100 666.228  23.385  673.673  23.385  0.04   -0.19  0.28  0.11   -1.439789      6.395767 
1 1 1 10  2  28 o 36.301  5.5155 19.495  166.300 166.300 21.142   5.7746  6.6814   5.7746  -0.86  0.21   -0.07 0.04   19.15082       11.03106 
1 1 1 10  2  29 o 143.548 2.4519 138.031 102.800 102.800 236.950  9.8789  177.915  9.8789  -1.34  5.88   1.11  0.54   20.56268       4.903879 
1 1 1 10  2  30 o 137.524 2.2745 132.403 96.700  96.700  203.734  8.8290  175.577  8.8290  -0.12  0.99   0.12  0.03   10.23720       4.549018 
1 1 1 10  2  31 o 26.443  9.3256 9.4447  0.0000  0.0000  6.2041   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  2  32 o 70.273  3.4998 58.398  27.000  27.000  55.551   6.9200  43.906   6.9200  0.69   0.35   -0.11 -0.15  8.285362       6.999552 
1 1 1 10  2  33 o 141.266 2.5204 136.625 278.100 278.100 202.398  10.070  197.482  10.070  0.04   -0.30  0.42  0.12   1.739822       5.040716 
1 1 1 10  2  34 o 126.077 3.1473 121.466 38.000  38.000  166.557  11.215  152.526  11.215  0.39   0.30   -0.03 -0.14  5.564423       6.294670 
1 1 1 10  2  35 o 58.828  8.3559 52.805  0.0000  0.0000  35.029   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  2  36 o 92.723  4.0216 88.324  314.300 314.300 86.047   10.547  86.953   10.547  0.00   -0.00  0.00  0.00   -0.4889603     8.043232 
1 1 1 10  2  37 o 139.701 3.3578 136.146 338.600 338.600 193.807  13.267  198.484  13.267  0.07   -0.03  -0.04 0.03   -1.673920      6.715688 
1 1 1 10  2  38 o 111.068 6.4023 104.662 0.0000  0.0000  124.703  14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  2  39 f 82.339  8.2303 76.079  0.0000  0.0000  69.200   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  2  40 o 39.147  13.499 29.925  0.0000  0.0000  15.319   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  2  41 o 40.174  14.614 26.531  0.0000  0.0000  15.510   15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  2  42 o 30.065  13.689 11.272  0.0000  0.0000  -7.8745  18.183  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  2  43 o 51.088  18.732 46.643  0.0000  0.0000  29.541   25.055  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  2  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  2  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  3  0  o 184.591 2.7171 173.621 211.200 211.200 324.810  14.174  357.453  14.174  -1.36  -0.82  -0.29 -0.55  -8.842072      5.434291 
1 1 1 10  3  1  o 176.149 2.9509 165.387 52.600  52.600  341.036  14.651  281.381  14.651  2.65   3.46   0.35  -1.31  16.93317       5.901836 
1 1 1 10  3  2  o 653.487 7.8004 636.784 17.700  17.700  4257.99  144.174 4321.89  144.174 0.24   0.08   -0.16 -0.11  -4.889343      15.60075 
1 1 1 10  3  3  o 573.718 6.9672 559.234 79.900  79.900  3303.03  113.058 3302.75  113.058 0.00   0.00   0.06  -0.02  0.2496338E-01  13.93443 
1 1 1 10  3  4  o 150.464 2.3406 140.093 47.000  47.000  205.261  9.9266  248.738  9.9266  2.14   2.30   0.06  -0.81  -14.44749      4.681170 
1 1 1 10  3  5  o 396.445 5.4225 386.550 14.200  14.200  1555.28  60.800  1594.03  60.800  0.42   0.11   -0.29 -0.16  -4.887451      10.84510 
1 1 1 10  3  6  o 492.016 6.6033 479.518 279.200 279.200 2491.82  91.869  2363.01  91.869  0.13   -0.82  0.21  0.07   13.08975       13.20655 
1 1 1 10  3  7  o 280.472 3.7543 271.822 212.900 212.900 862.804  29.684  715.145  29.684  -5.86  -3.79  -0.74 -1.65  26.32321       7.508598 
1 1 1 10  3  8  o 341.870 3.7610 333.481 132.000 132.000 1156.69  36.366  1182.56  36.366  -0.22  0.25   0.02  0.20   -3.783112      7.522056 
1 1 1 10  3  9  o 472.822 4.7981 460.604 259.000 259.000 2311.18  64.141  2166.20  64.141  -0.26  -1.33  0.25  -0.10  15.33191       9.596116 
1 1 1 10  3  10 o 248.141 2.7125 231.374 239.200 239.200 568.728  18.994  665.083  18.994  -2.02  -3.39  0.38  -0.69  -19.41533      5.425047 
1 1 1 10  3  11 o 321.013 3.3725 311.003 180.400 180.400 948.230  30.543  1117.41  30.543  -6.78  -0.05  -1.53 -0.02  -26.35129      6.744942 
1 1 1 10  3  12 o 475.552 4.9425 464.247 262.500 262.500 2256.44  66.480  2272.43  66.480  -0.04  -0.28  1.00  -0.27  -1.680939      9.885016 
1 1 1 10  3  13 o 228.642 2.2668 217.439 6.4000  6.4000  542.766  14.651  503.441  14.651  1.39   0.16   -0.48 -0.11  8.599625       4.533520 
1 1 1 10  3  14 o 169.930 2.3145 150.684 124.700 124.700 298.228  11.120  279.615  11.120  -0.58  0.83   0.23  0.61   5.476501       4.628911 
1 1 1 10  3  15 o 272.802 2.6580 261.409 18.300  18.300  694.815  20.474  795.894  20.474  3.88   1.28   -0.81 -0.60  -18.52612      5.315977 
1 1 1 10  3  16 o 307.948 2.9883 298.806 45.100  45.100  908.141  26.010  990.370  26.010  0.80   0.80   0.00  -0.16  -13.35107      5.976518 
1 1 1 10  3  17 o 272.509 2.8049 265.649 188.000 188.000 748.934  21.619  737.098  21.619  -0.37  -0.05  -0.60 -0.17  2.171631       5.609830 
1 1 1 10  3  18 o 396.598 3.7014 387.059 313.600 313.600 1584.20  41.520  1564.92  41.520  0.19   -0.20  0.02  0.34   2.430725       7.402821 
1 1 1 10  3  19 o 210.105 2.5465 201.708 40.900  40.900  454.524  15.129  429.039  15.129  0.73   0.63   -0.07 -0.50  6.064728       5.093078 
1 1 1 10  3  20 o 139.482 2.2742 127.463 305.700 305.700 194.905  8.9721  194.380  8.9721  0.01   -0.02  0.10  0.29   0.1881866      4.548449 
1 1 1 10  3  21 o 306.923 3.6063 297.606 217.200 217.200 942.360  31.307  944.316  31.307  -0.04  -0.03  -0.15 -0.55  -0.3187561     7.212680 
1 1 1 10  3  22 o 223.004 3.0577 216.019 224.300 224.300 541.621  19.233  455.908  19.233  -2.74  -2.67  -0.02 -0.67  19.21770       6.115394 
1 1 1 10  3  23 o 149.275 2.8718 128.999 340.300 340.300 217.240  12.122  229.028  12.122  0.35   -0.13  -0.11 0.09   -3.948380      5.743593 
1 1 1 10  3  24 o 216.446 2.8757 211.016 211.000 211.000 507.593  17.562  432.094  17.562  -2.03  -1.22  -0.14 -0.26  17.44070       5.751466 
1 1 1 10  3  25 o 143.920 2.9964 136.960 169.000 169.000 223.921  12.170  191.612  12.170  -1.39  0.27   -0.24 0.10   11.22469       5.992823 
1 1 1 10  3  26 o 228.886 3.2189 222.909 41.000  41.000  558.515  20.808  492.608  20.808  1.47   1.28   -0.05 -0.32  14.39737       6.437760 
1 1 1 10  3  27 o 196.668 2.9001 191.689 224.700 224.700 381.888  16.131  393.151  16.131  -0.09  -0.09  -0.00 -0.03  -2.863419      5.800153 
1 1 1 10  3  28 o 78.758  3.6766 40.335  236.400 236.400 52.783   8.1131  72.445   8.1131  -0.92  -1.39  0.15  -0.36  -12.48273      7.353122 
1 1 1 10  3  29 o 187.844 2.4143 183.071 332.400 332.400 385.229  12.790  322.949  12.790  1.83   -0.96  -0.13 0.18   16.57756       4.828684 
1 1 1 10  3  30 f 157.996 2.5294 152.392 138.900 138.900 275.129  11.263  226.212  11.263  -1.41  1.22   -0.03 0.21   15.48050       5.058856 
1 1 1 10  3  31 o 216.365 2.9988 210.767 117.000 117.000 441.209  18.326  498.430  18.326  -0.66  1.30   0.12  0.17   -13.22333      5.997579 
1 1 1 10  3  32 o 93.400  3.0558 86.976  352.800 352.800 83.231   8.0654  91.821   8.0654  0.37   -0.05  -0.12 0.03   -4.598694      6.111652 
1 1 1 10  3  33 o 167.624 2.9910 163.324 258.400 258.400 291.690  14.174  271.932  14.174  -0.06  -0.28  0.04  -0.02  5.893509       5.981987 
1 1 1 10  3  34 o 88.372  4.2773 78.564  145.600 145.600 77.265   10.690  79.842   10.690  -0.02  0.02   -0.00 0.01   -1.458092      8.554579 
1 1 1 10  3  35 o 152.069 3.1914 148.268 351.400 351.400 214.758  13.697  250.122  13.697  0.75   -0.11  -0.08 0.03   -11.62749      6.382890 
1 1 1 10  3  36 o 104.362 4.2256 98.856  122.000 122.000 103.179  12.456  116.399  12.456  -0.15  0.24   0.03  0.05   -6.333511      8.451238 
1 1 1 10  3  37 o 41.991  12.655 36.246  0.0000  0.0000  18.517   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  3  38 f 229.377 3.6069 223.569 91.300  91.300  507.927  23.385  552.311  23.385  -0.01  0.47   0.05  0.00   -9.674774      7.213714 
1 1 1 10  3  39 o 54.997  10.143 42.116  0.0000  0.0000  32.166   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  3  40 o 104.772 7.7892 100.291 0.0000  0.0000  112.342  16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  3  41 o 46.155  15.735 40.345  0.0000  0.0000  22.812   17.419  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  3  42 o 68.144  17.185 63.741  0.0000  0.0000  55.074   23.433  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  3  43 o 121.183 9.9242 118.116 0.0000  0.0000  155.533  24.053  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  3  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  3  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  3  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  4  0  o 178.646 2.1900 169.434 105.300 105.300 288.110  11.024  351.965  11.024  -1.26  4.60   1.01  0.60   -17.87187      4.379974 
1 1 1 10  4  1  o 152.383 2.7486 139.873 6.5000  6.5000  197.721  11.740  269.689  11.740  5.90   0.67   -1.19 -0.27  -23.61421      5.497147 
1 1 1 10  4  2  o 438.881 5.6669 427.384 277.400 277.400 2153.17  70.011  1718.78  70.011  1.40   -10.74 2.03  0.54   49.48779       11.33386 
1 1 1 10  4  3  o 271.415 3.7028 259.765 241.200 241.200 819.375  28.300  659.451  28.300  -4.13  -7.53  1.16  -1.82  29.46103       7.405653 
1 1 1 10  4  4  o 297.800 3.5392 289.598 94.900  94.900  814.459  29.732  963.597  29.732  -0.29  3.42   0.45  0.08   -25.03998      7.078452 
1 1 1 10  4  5  o 103.301 1.9451 79.597  28.700  28.700  102.130  5.6792  111.436  5.6792  0.59   0.33   -0.19 -0.30  -4.504410      3.890231 
1 1 1 10  4  6  o 100.223 1.8220 87.323  289.000 289.000 83.756   5.1065  118.690  5.1065  1.88   -5.46  1.30  1.01   -17.42810      3.643919 
1 1 1 10  4  7  o 658.729 8.4889 642.219 261.100 261.100 4226.87  158.110 4483.92  158.110 -0.22  -1.41  0.43  -0.14  -19.51044      16.97774 
1 1 1 10  4  8  o 78.849  1.8062 61.678  288.200 288.200 49.728   3.9611  76.024   3.9611  1.13   -3.44  0.57  0.42   -16.67487      3.612446 
1 1 1 10  4  9  o 218.497 2.5338 210.775 44.500  44.500  491.987  15.653  463.353  15.653  1.66   1.63   -0.04 -2.28  6.552582       5.067539 
1 1 1 10  4  10 o 441.411 4.4812 430.167 89.300  89.300  1897.94  55.933  2003.69  55.933  0.01   0.74   0.12  -0.00  -11.97940      8.962462 
1 1 1 10  4  11 o 296.728 3.3158 284.478 342.100 342.100 900.983  27.823  861.229  27.823  1.02   -0.33  -0.51 0.37   6.698792       6.631559 
1 1 1 10  4  12 o 34.324  2.5883 15.829  18.500  18.500  9.7357   2.4817  14.031   2.4817  0.45   0.15   -0.09 -0.07  -6.256855      5.176678 
1 1 1 10  4  13 o 299.447 3.6318 290.803 260.500 260.500 939.926  30.734  855.740  30.734  -0.32  -1.90  0.48  -0.17  14.05682       7.263535 
1 1 1 10  4  14 o 597.797 5.3844 582.471 299.400 299.400 3471.16  91.010  3689.02  91.010  0.69   -1.22  0.13  0.22   -18.22198      10.76888 
1 1 1 10  4  15 o 178.180 2.2459 165.974 52.100  52.100  304.002  11.311  331.444  11.311  0.90   1.15   0.16  -0.65  -7.700439      4.491751 
1 1 1 10  4  16 o 543.482 4.9693 529.710 215.300 215.300 2806.56  76.311  3114.57  76.311  -1.01  -0.71  -0.02 -0.07  -28.33685      9.938677 
1 1 1 10  4  17 o 292.658 2.8486 284.537 194.200 194.200 875.021  23.576  839.180  23.576  -0.31  -0.08  -0.05 -0.03  6.123322       5.697190 
1 1 1 10  4  18 o 229.774 2.4633 222.215 323.300 323.300 560.472  15.988  496.951  15.988  1.63   -1.22  -0.12 0.41   13.82246       4.926699 
1 1 1 10  4  19 o 177.736 2.5281 167.207 123.700 123.700 333.639  12.695  298.991  12.695  -0.80  1.20   0.17  0.40   9.746964       5.056149 
1 1 1 10  4  20 o 249.760 3.1764 241.501 234.300 234.300 644.609  22.430  604.616  22.430  -0.14  -0.20  0.01  -0.02  8.006226       6.352805 
1 1 1 10  4  21 o 236.131 2.9665 229.147 138.900 138.900 607.241  19.758  511.077  19.758  -2.51  2.18   -0.06 0.43   20.36243       5.933090 
1 1 1 10  4  22 o 362.575 4.1326 353.466 316.400 316.400 1307.11  42.379  1328.26  42.379  0.14   -0.14  -0.01 0.12   -2.915497      8.265106 
1 1 1 10  4  23 o 166.510 2.7936 156.261 117.800 117.800 255.515  13.124  300.566  13.124  -0.84  1.59   0.15  0.22   -13.52812      5.587132 
1 1 1 10  4  24 o 74.668  3.3341 66.106  26.600  26.600  65.573   6.9677  46.913   6.9677  0.54   0.27   -0.03 -0.03  12.49541       6.668190 
1 1 1 10  4  25 o 213.038 2.9785 208.329 151.500 151.500 445.409  17.944  463.974  17.944  -0.94  0.51   -0.53 0.82   -4.357132      5.956930 
1 1 1 10  4  26 o 58.170  3.0299 33.525  352.000 352.000 37.654   4.9633  30.353   4.9633  0.36   -0.05  -0.05 0.02   6.276283       6.059772 
1 1 1 10  4  27 o 178.231 2.4739 173.589 45.100  45.100  356.165  12.408  282.193  12.408  2.51   2.52   0.00  -0.42  20.75177       4.947900 
1 1 1 10  4  28 o 157.469 2.3372 152.979 180.000 180.000 258.044  10.404  238.764  10.404  -0.60  0.00   -0.13 0.00   6.122025       4.674453 
1 1 1 10  4  29 o 42.767  4.3314 7.5352  299.200 299.200 15.940   5.2019  20.999   5.2019  0.28   -0.51  0.14  0.22   -5.914310      8.662769 
1 1 1 10  4  30 o 176.089 2.5585 171.806 203.600 203.600 314.215  12.742  307.152  12.742  -0.25  -0.11  -0.18 -0.20  2.005585       5.117101 
1 1 1 10  4  31 o 126.730 2.6806 122.527 34.400  34.400  150.474  9.5925  171.759  9.5925  0.95   0.65   -0.11 -0.27  -8.397789      5.361123 
1 1 1 10  4  32 o 143.642 2.6548 139.923 277.400 277.400 208.936  10.786  204.593  10.786  0.01   -0.11  0.07  0.02   1.511703       5.309656 
1 1 1 10  4  33 o 66.090  4.1511 61.404  72.100  72.100  39.706   7.7313  48.344   7.7313  0.20   0.61   0.20  -0.14  -6.535095      8.302248 
1 1 1 10  4  34 o 144.124 3.1988 139.256 191.800 191.800 198.723  13.029  218.338  13.029  -0.49  -0.10  -0.10 -0.05  -6.804779      6.397541 
1 1 1 10  4  35 o 73.045  7.6768 66.543  0.0000  0.0000  53.928   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  4  36 o 101.920 4.2796 95.339  34.300  34.300  139.975  11.883  74.450   11.883  1.53   1.04   -0.03 -0.09  32.14536       8.559202 
1 1 1 10  4  37 o 126.293 3.3672 123.007 73.400  73.400  184.692  11.931  137.827  11.931  0.46   1.54   0.14  -0.09  18.55410       6.734444 
1 1 1 10  4  38 o 96.507  6.7254 92.070  0.0000  0.0000  94.351   12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  4  39 o 129.730 7.0264 126.445 0.0000  0.0000  171.234  18.231  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  4  40 o 31.500  13.696 27.969  0.0000  0.0000  -0.3341  16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  4  41 o 124.266 8.3914 121.120 0.0000  0.0000  159.446  20.855  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  4  42 o 97.566  9.7829 95.095  0.0000  0.0000  99.791   19.090  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  4  43 o 46.096  16.913 41.493  0.0000  0.0000  23.194   20.426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  4  44 o 162.275 7.9405 158.165 0.0000  0.0000  274.700  25.771  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  4  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  4  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  5  0  o 526.139 5.5387 514.149 60.200  60.200  2741.18  82.419  2804.03  82.419  0.54   0.94   0.71  -1.21  -5.973022      11.07734 
1 1 1 10  5  1  o 82.341  1.5238 63.464  267.200 267.200 75.786   3.5316  60.276   3.5316  -0.16  -3.22  1.63  -0.16  9.418304       3.047669 
1 1 1 10  5  2  o 288.537 4.1444 279.126 20.200  20.200  737.671  33.645  934.628  33.645  8.78   3.24   -1.65 -1.41  -34.13034      8.288774 
1 1 1 10  5  3  o 434.647 5.6337 423.586 66.300  66.300  1931.06  69.248  1853.56  69.248  0.38   0.86   0.32  -0.35  8.915771       11.26736 
1 1 1 10  5  4  f 423.968 4.7336 412.566 116.200 116.200 1854.99  56.744  1744.74  56.744  -0.84  1.70   0.44  0.57   13.00128       9.467255 
1 1 1 10  5  5  o 566.338 7.4398 552.362 264.100 264.100 3104.26  119.119 3329.71  119.119 -0.25  -2.44  1.00  -0.21  -19.90405      14.87966 
1 1 1 10  5  6  o 432.834 5.7139 421.429 223.400 223.400 1724.60  69.773  2034.72  69.773  -2.74  -2.59  -0.03 -0.49  -35.82330      11.42785 
1 1 1 10  5  7  o 369.568 6.7166 359.382 140.200 140.200 1455.01  70.107  1285.45  70.107  -0.90  0.75   -0.03 0.15   22.94073       13.43313 
1 1 1 10  5  8  o 447.631 4.6689 435.462 324.200 324.200 2080.20  59.082  1933.16  59.082  2.01   -1.45  -0.24 0.72   16.42401       9.337752 
1 1 1 10  5  9  o 189.196 2.2025 181.383 76.500  76.500  322.328  11.740  395.633  11.740  1.06   4.39   0.89  -0.46  -19.37259      4.405089 
1 1 1 10  5  10 o 180.634 2.3166 165.388 311.600 311.600 327.435  11.836  325.335  11.836  0.08   -0.09  0.10  0.81   0.5812531      4.633141 
1 1 1 10  5  11 o 316.015 3.3598 305.504 127.700 127.700 966.365  30.018  1032.75  30.018  -0.91  1.18   0.13  0.49   -10.50333      6.719639 
1 1 1 10  5  12 o 244.043 3.0629 235.071 254.800 254.800 591.731  21.142  600.035  21.142  -0.03  -0.12  0.10  -0.06  -1.701340      6.125876 
1 1 1 10  5  13 o 744.666 7.6201 725.809 188.700 188.700 5586.25  160.496 5539.86  160.496 -0.02  -0.00  -0.00 -0.00  3.114685       15.24020 
1 1 1 10  5  14 o 73.373  1.7587 30.419  308.200 308.200 47.104   3.6270  61.039   3.6270  1.08   -1.37  0.13  0.55   -9.496300      3.517466 
1 1 1 10  5  15 o 294.243 2.9704 288.166 181.700 181.700 867.003  24.721  865.619  24.721  -0.06  -0.00  -1.30 -0.08  0.2351685      5.940820 
1 1 1 10  5  16 f 441.201 4.6136 430.042 174.400 174.400 2007.61  57.555  1892.79  57.555  -0.57  0.06   -0.07 0.01   13.01263       9.227300 
1 1 1 10  5  17 o 106.940 2.1323 91.926  355.900 355.900 108.334  6.4428  120.646  6.4428  0.99   -0.07  -0.54 0.08   -5.756859      4.264680 
1 1 1 10  5  18 o 327.730 3.1972 319.447 135.800 135.800 1068.26  29.637  1081.86  29.637  -0.07  0.07   -0.00 0.05   -2.075073      6.394474 
1 1 1 10  5  19 o 373.015 3.5375 362.497 199.700 199.700 1377.56  37.320  1408.96  37.320  -0.84  -0.30  -0.70 -0.57  -4.209259      7.074964 
1 1 1 10  5  20 o 216.791 2.7215 209.237 301.500 301.500 504.491  16.656  437.439  16.656  0.73   -1.19  0.05  0.11   15.46475       5.442974 
1 1 1 10  5  21 o 61.352  3.4172 44.500  7.2000  7.2000  40.518   5.9178  34.982   5.9178  1.43   0.18   -1.91 -0.49  4.511688       6.834372 
1 1 1 10  5  22 o 93.161  3.0102 71.201  235.600 235.600 91.917   7.9222  82.038   7.9222  -0.37  -0.53  0.09  -0.23  5.302086       6.020413 
1 1 1 10  5  23 o 92.380  3.0868 82.942  175.800 175.800 84.710   8.0654  86.237   8.0654  -0.10  0.01   -0.25 0.04   -0.8265686     6.173667 
1 1 1 10  5  24 o 69.286  2.9995 60.559  19.400  19.400  45.242   5.8701  51.017   5.8701  0.18   0.06   -0.03 -0.02  -4.167259      5.998937 
1 1 1 10  5  25 o 243.299 3.2997 237.123 165.300 165.300 633.585  22.669  554.458  22.669  -1.80  0.47   -0.21 0.12   16.26115       6.599381 
1 1 1 10  5  26 o 273.229 3.1990 266.324 249.900 249.900 740.391  24.721  756.140  24.721  -0.09  -0.26  0.12  -0.10  -2.881989      6.397994 
1 1 1 10  5  27 o 71.393  3.2903 64.070  359.100 359.100 28.300   6.0132  80.558   6.0132  6.09   -0.10  -0.53 0.02   -36.59894      6.580692 
1 1 1 10  5  28 o 53.419  4.0160 45.155  120.500 120.500 30.257   6.0610  27.107   6.0610  -0.05  0.08   0.01  0.02   2.948170       8.031985 
1 1 1 10  5  29 o 251.466 2.8251 245.110 48.800  48.800  623.276  20.092  644.418  20.092  0.50   0.57   0.07  -0.53  -4.203720      5.650286 
1 1 1 10  5  30 o 188.753 2.6337 184.039 218.800 218.800 384.179  14.031  330.823  14.031  -1.00  -0.80  -0.03 -0.12  14.13371       5.267329 
1 1 1 10  5  31 o 119.975 2.4991 110.604 287.600 287.600 159.351  8.4472  129.809  8.4472  0.57   -1.80  0.28  0.20   12.31143       4.998294 
1 1 1 10  5  32 o 217.616 2.8705 212.088 195.300 195.300 456.242  17.658  493.610  17.658  -0.59  -0.16  -0.07 -0.04  -8.585754      5.740991 
1 1 1 10  5  33 f 102.089 3.0264 96.723  200.400 200.400 100.364  8.7335  108.763  8.7335  -0.51  -0.19  -0.23 -0.20  -4.113792      6.052865 
1 1 1 10  5  34 o 94.529  4.3591 89.467  30.300  30.300  137.636  10.690  52.306   10.690  4.24   2.48   -0.17 -0.30  45.13445       8.718162 
1 1 1 10  5  35 o 240.690 3.3837 234.514 68.500  68.500  617.788  23.003  547.204  23.003  0.54   1.36   0.16  -0.15  14.66283       6.767310 
1 1 1 10  5  36 o 91.626  4.2214 86.330  1.5000  1.5000  104.373  10.738  66.957   10.738  0.45   0.01   -0.01 -0.00  20.41756       8.442856 
1 1 1 10  5  37 o 135.553 3.4389 132.134 158.200 158.200 194.428  13.172  175.672  13.172  -0.34  0.13   -0.04 0.04   6.918152       6.877729 
1 1 1 10  5  38 o 99.736  6.1967 95.762  0.0000  0.0000  100.698  12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  5  39 f 31.215  13.274 26.113  0.0000  0.0000  1.8135   14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  5  40 o 62.199  12.678 50.994  0.0000  0.0000  42.618   15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  5  41 o 48.497  15.374 43.356  0.0000  0.0000  26.582   16.703  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  5  42 o 86.869  13.817 83.865  0.0000  0.0000  83.851   24.005  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  5  43 f 38.103  16.335 32.410  0.0000  0.0000  6.3473   22.287  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  5  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  5  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  5  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  6  0  o 238.265 2.9772 198.629 214.600 214.600 597.315  20.044  539.330  20.044  -2.63  -1.82  -0.50 -1.33  12.16815       5.954382 
1 1 1 10  6  1  f 486.890 5.0842 474.935 295.200 295.200 2342.16  70.011  2405.44  70.011  0.60   -1.27  1.11  1.34   -6.498596      10.16836 
1 1 1 10  6  2  o 394.892 5.1494 384.865 51.700  51.700  1533.99  57.508  1589.21  57.508  0.14   0.18   0.01  -0.04  -6.991364      10.29871 
1 1 1 10  6  3  o 358.944 4.9097 350.205 49.000  49.000  1334.03  49.824  1246.70  49.824  0.69   0.80   0.04  -0.27  12.16556       9.819361 
1 1 1 10  6  4  o 676.103 6.9379 659.055 214.600 214.600 4567.48  132.673 4597.64  132.673 -0.08  -0.06  -0.04 -0.11  -2.230530      13.87574 
1 1 1 10  6  5  o 380.241 4.2082 371.587 335.000 335.000 1491.85  45.242  1403.18  45.242  1.56   -0.73  -0.41 0.49   11.65988       8.416374 
1 1 1 10  6  6  o 203.046 2.4267 186.527 43.200  43.200  418.683  13.935  406.180  13.935  0.22   0.21   -0.01 -0.19  3.079041       4.853421 
1 1 1 10  6  7  o 265.955 3.7378 256.862 326.500 326.500 726.981  28.109  688.992  28.109  0.90   -0.59  -0.25 0.58   7.141907       7.475627 
1 1 1 10  6  8  o 226.165 2.6788 216.958 283.900 283.900 522.722  17.133  500.816  17.133  0.10   -0.39  0.12  0.07   4.842804       5.357548 
1 1 1 10  6  9  o 627.068 6.3776 611.109 147.300 147.300 3888.99  113.106 3993.46  113.106 -0.36  0.23   -0.06 0.13   -8.329834      12.75514 
1 1 1 10  6  10 o 429.445 4.4545 418.499 227.400 227.400 1924.28  54.071  1769.80  54.071  -0.75  -0.82  0.01  -0.13  17.98633       8.909031 
1 1 1 10  6  11 o 75.171  2.2395 59.106  200.700 200.700 64.952   4.7247  48.679   4.7247  -1.09  -0.41  -0.16 -0.14  10.82455       4.479048 
1 1 1 10  6  12 o 319.464 3.3245 310.885 327.200 327.200 977.246  30.018  1066.20  30.018  2.48   -1.60  -0.46 1.01   -13.92300      6.649075 
1 1 1 10  6  13 o 172.505 2.4971 166.420 6.5000  6.5000  253.319  12.074  345.665  12.074  7.40   0.84   -1.50 -0.35  -26.76619      4.994197 
1 1 1 10  6  14 o 228.971 2.7203 219.928 304.100 304.100 477.718  17.562  573.596  17.562  2.51   -3.70  0.36  0.89   -20.93661      5.440659 
1 1 1 10  6  15 o 216.098 2.6653 208.155 210.600 210.600 491.987  16.274  443.166  16.274  -1.08  -0.64  -0.12 -0.22  11.29619       5.330533 
1 1 1 10  6  16 o 65.592  2.0307 50.649  164.600 164.600 35.698   3.7225  51.065   3.7225  -3.07  0.85   -1.12 0.67   -11.71421      4.061330 
1 1 1 10  6  17 o 323.529 3.4942 315.076 2.3000  2.3000  1114.64  31.927  983.211  31.927  3.10   0.12   -0.60 -0.05  20.31226       6.988393 
1 1 1 10  6  18 o 336.708 3.6153 325.388 329.100 329.100 1245.93  34.314  1029.84  34.314  11.03  -6.60  -1.56 2.91   32.08932       7.230660 
1 1 1 10  6  19 o 311.587 3.4837 304.218 225.200 225.200 937.158  30.687  1007.89  30.687  -1.76  -1.78  0.01  -0.96  -11.34949      6.967391 
1 1 1 10  6  20 o 113.714 2.4675 106.521 316.100 316.100 138.448  7.9222  120.694  7.9222  0.68   -0.66  -0.01 0.20   7.806114       4.934953 
1 1 1 10  6  21 o 359.196 4.0778 350.323 306.800 306.800 1271.08  41.424  1316.04  41.424  0.52   -0.69  0.13  0.44   -6.257904      8.155673 
1 1 1 10  6  22 o 83.955  2.9947 79.029  153.200 153.200 87.955   6.9677  55.121   6.9677  -4.79  2.42   -0.73 1.00   19.55471       5.989446 
1 1 1 10  6  23 o 243.111 3.1649 236.400 29.400  29.400  590.060  21.762  594.260  21.762  0.15   0.08   -0.34 -0.56  -0.8637543     6.329715 
1 1 1 10  6  24 o 68.972  3.9332 61.390  340.100 340.100 39.897   7.5881  56.267   7.5881  1.68   -0.61  -0.40 0.33   -11.86667      7.866360 
1 1 1 10  6  25 o 195.425 3.0598 189.957 264.800 264.800 455.383  16.703  316.315  16.703  -0.70  -7.69  0.78  -0.14  35.58096       6.119522 
1 1 1 10  6  26 f 255.383 3.2244 248.909 215.700 215.700 662.553  23.289  645.230  23.289  -0.15  -0.11  -0.02 -0.05  3.391724       6.448797 
1 1 1 10  6  27 o 175.799 2.5437 171.268 325.800 325.800 314.454  12.647  304.766  12.647  0.21   -0.14  -0.05 0.12   2.755432       5.087362 
1 1 1 10  6  28 o 234.906 2.7942 228.947 122.300 122.300 550.115  18.565  555.938  18.565  -0.02  0.03   0.01  0.02   -1.239288      5.588342 
1 1 1 10  6  29 o 123.458 2.6262 118.278 51.100  51.100  159.923  9.1630  145.702  9.1630  0.59   0.73   0.09  -0.39  5.759781       5.252429 
1 1 1 10  6  30 f 198.731 2.7599 193.775 19.000  19.000  405.082  15.510  386.660  15.510  0.45   0.15   -0.13 -0.10  4.634781       5.519883 
1 1 1 10  6  31 o 99.944  2.9714 95.230  35.800  35.800  100.793  8.3994  99.505   8.3994  0.07   0.05   -0.09 -0.27  0.6446381      5.942718 
1 1 1 10  6  32 o 58.027  5.3612 47.998  23.500  23.500  36.509   8.7812  31.546   8.7812  0.22   0.10   -0.08 -0.09  4.276714       10.72247 
1 1 1 10  6  33 o 117.726 3.3543 111.090 323.500 323.500 141.979  11.167  136.348  11.167  0.01   -0.01  -0.00 0.00   2.391754       6.708636 
1 1 1 10  6  34 o 239.847 3.1177 233.773 321.200 321.200 558.801  21.142  596.265  21.142  0.04   -0.03  -0.00 0.00   -7.809845      6.235400 
1 1 1 10  6  35 o 95.411  3.7313 89.673  3.7000  3.7000  77.695   9.9743  106.616  9.9743  1.49   0.10   -0.23 -0.03  -15.15594      7.462512 
1 1 1 10  6  36 o 94.558  6.6117 89.645  0.0000  0.0000  90.437   12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  6  37 o 168.216 3.4913 164.024 359.500 359.500 278.470  16.608  291.642  16.608  0.36   -0.00  -0.19 0.00   -3.915146      6.982684 
1 1 1 10  6  38 o 32.101  13.394 21.346  0.0000  0.0000  3.6270   14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  6  39 o 126.341 5.9872 122.087 0.0000  0.0000  162.023  15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  6  40 o 59.652  15.962 54.442  0.0000  0.0000  41.281   19.424  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  6  41 o 100.925 9.5755 98.370  0.0000  0.0000  106.663  19.328  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  6  42 o 123.363 10.116 120.241 0.0000  0.0000  161.785  24.960  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  6  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  6  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  6  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  7  0  o 76.133  1.1169 50.680  196.500 196.500 66.671   2.3862  49.872   2.3862  -1.43  -0.42  -0.23 -0.15  11.03252       2.233780 
1 1 1 10  7  1  o 381.302 4.3871 370.904 316.600 316.600 1503.74  47.295  1407.96  47.295  1.16   -1.09  -0.03 0.53   12.55988       8.774117 
1 1 1 10  7  2  o 320.314 3.5064 312.295 222.500 222.500 1080.00  31.737  974.764  31.737  -0.69  -0.63  -0.01 -0.08  16.42633       7.012885 
1 1 1 10  7  3  o 414.308 4.1781 400.728 2.3000  2.3000  1802.59  48.917  1635.79  48.917  5.75   0.23   -2.53 -0.20  20.12939       8.356169 
1 1 1 10  7  4  o 247.036 3.4776 239.084 218.500 218.500 593.974  24.292  627.619  24.292  -0.59  -0.47  -0.07 -0.31  -6.809830      6.955100 
1 1 1 10  7  5  f 187.808 2.2300 154.170 31.400  31.400  369.766  11.836  336.264  11.836  2.26   1.38   -0.75 -1.46  8.919296       4.459924 
1 1 1 10  7  6  o 472.974 4.6484 461.032 11.700  11.700  2242.22  62.184  2237.21  62.184  0.02   0.00   -0.04 -0.02  0.5297241      9.296722 
1 1 1 10  7  7  o 173.132 2.2320 157.030 177.000 177.000 305.005  10.929  294.696  10.929  -0.74  0.04   -1.15 0.12   2.977020       4.464049 
1 1 1 10  7  8  o 311.171 3.4473 301.423 44.300  44.300  915.586  30.305  1023.73  30.305  2.33   2.28   -0.02 -0.90  -17.37674      6.894543 
1 1 1 10  7  9  o 303.264 3.3593 292.247 189.900 189.900 1003.78  28.730  840.421  28.730  -7.57  -1.33  -1.91 -0.69  26.93356       6.718665 
1 1 1 10  7  10 o 224.721 2.5974 208.635 205.400 205.400 548.875  16.465  463.353  16.465  -3.84  -1.83  -0.64 -0.79  19.02837       5.194765 
1 1 1 10  7  11 o 260.831 2.9694 253.258 132.900 132.900 688.611  21.905  672.909  21.905  -0.13  0.14   0.01  0.09   3.009857       5.938790 
1 1 1 10  7  12 o 205.544 2.4470 193.290 53.300  53.300  435.100  14.222  410.427  14.222  0.26   0.35   0.03  -0.10  6.001938       4.894089 
1 1 1 10  7  13 o 220.062 2.6169 212.342 17.600  17.600  534.748  16.226  436.819  16.226  4.08   1.29   -0.62 -0.44  22.25047       5.233854 
1 1 1 10  7  14 o 296.480 3.7130 287.794 184.700 184.700 794.797  31.021  969.658  31.021  -6.01  -0.49  -1.13 -0.19  -29.48953      7.425951 
1 1 1 10  7  15 o 473.842 4.9355 461.975 160.800 160.800 2234.49  66.146  2265.99  66.146  -0.21  0.07   -0.13 0.10   -3.323700      9.870976 
1 1 1 10  7  16 o 300.865 3.2304 293.900 176.100 176.100 896.449  27.489  915.968  27.489  -0.89  0.06   -1.34 0.18   -3.243835      6.460886 
1 1 1 10  7  17 o 385.740 3.7407 375.989 174.200 174.200 1524.97  40.804  1455.92  40.804  -0.26  0.03   -0.02 0.00   8.951233       7.481389 
1 1 1 10  7  18 o 458.161 8.1199 446.542 120.200 120.200 2183.19  105.184 2050.61  105.184 -0.17  0.30   0.02  0.04   14.46851       16.23973 
1 1 1 10  7  19 o 192.397 2.8070 186.428 313.200 313.200 361.701  15.272  379.597  15.272  0.43   -0.45  0.02  0.28   -4.650940      5.613962 
1 1 1 10  7  20 o 41.105  5.6647 30.854  349.400 349.400 9.6403   6.3950  26.391   6.3950  3.27   -0.61  -0.99 0.38   -20.38218      11.32934 
1 1 1 10  7  21 o 97.844  2.9923 82.520  235.700 235.700 104.611  8.2563  87.526   8.2563  -0.36  -0.52  0.03  -0.08  8.730881       5.984570 
1 1 1 10  7  22 o 99.585  2.5589 94.569  197.300 197.300 101.509  7.2063  97.118   7.2063  -0.88  -0.27  -2.04 -1.40  2.204460       5.117843 
1 1 1 10  7  23 o 97.850  2.6962 90.804  280.000 280.000 103.513  7.4450  88.576   7.4450  0.27   -1.56  0.60  0.22   7.632912       5.392341 
1 1 1 10  7  24 o 123.390 2.4891 118.385 300.000 300.000 155.437  8.6858  149.520  8.6858  0.15   -0.26  0.11  0.18   2.397995       4.978221 
1 1 1 10  7  25 o 83.859  2.9349 68.502  354.500 354.500 79.604   6.9200  61.898   6.9200  0.85   -0.08  -0.11 0.02   10.55675       5.869779 
1 1 1 10  7  26 o 233.254 2.7077 226.520 199.100 199.100 493.753  17.801  599.080  17.801  -7.50  -2.59  -1.52 -1.19  -22.57780      5.415385 
1 1 1 10  7  27 o 174.587 2.4171 170.375 76.300  76.300  315.074  11.931  295.698  11.931  0.27   1.09   0.52  -0.27  5.549103       4.834108 
1 1 1 10  7  28 o 141.383 2.4504 135.638 34.500  34.500  227.405  9.7357  174.813  9.7357  3.90   2.68   -0.33 -0.87  18.59906       4.900886 
1 1 1 10  7  29 o 211.193 2.6771 205.903 305.800 305.800 435.482  15.988  458.581  15.988  0.30   -0.41  0.04  0.13   -5.468582      5.354241 
1 1 1 10  7  30 o 54.989  4.8590 40.577  208.800 208.800 39.229   7.3495  22.764   7.3495  -0.49  -0.27  -0.02 -0.04  14.97097       9.718000 
1 1 1 10  7  31 o 181.668 2.7883 177.156 42.900  42.900  316.792  14.317  345.236  14.317  0.68   0.63   -0.02 -0.23  -7.828461      5.576592 
1 1 1 10  7  32 f 201.055 2.9627 196.054 219.900 219.900 411.620  16.847  399.355  16.847  -0.27  -0.23  -0.05 -0.26  3.050201       5.925438 
1 1 1 10  7  33 o 34.862  12.038 14.859  0.0000  0.0000  11.406   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  7  34 o 144.808 3.2363 141.148 234.500 234.500 228.789  13.220  193.235  13.220  -0.18  -0.25  0.00  -0.01  12.27643       6.472633 
1 1 1 10  7  35 o 43.969  11.409 33.402  0.0000  0.0000  20.712   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  7  36 o 230.035 3.2338 224.208 271.700 271.700 571.591  20.999  494.469  20.999  0.00   -0.06  0.00  0.00   16.76317       6.467663 
1 1 1 10  7  37 o 113.505 6.9376 110.630 0.0000  0.0000  131.003  15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  7  38 o 63.944  11.665 59.725  0.0000  0.0000  44.288   14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  7  39 o 80.062  8.6433 75.703  0.0000  0.0000  66.241   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  7  40 o 49.815  16.818 46.472  0.0000  0.0000  27.871   19.901  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  7  41 o 41.993  15.925 34.911  0.0000  0.0000  17.467   18.421  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  7  42 o 46.185  17.490 26.549  0.0000  0.0000  23.337   22.192  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  7  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  7  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  7  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  8  0  o 168.650 1.7934 159.010 270.800 270.800 302.237  8.5426  267.255  8.5426  0.02   -1.57  0.39  0.01   10.37114       3.586792 
1 1 1 10  8  1  o 456.966 5.1008 447.098 53.600  53.600  2202.90  65.859  1982.31  65.859  2.62   3.55   0.39  -1.26  24.13531       10.20169 
1 1 1 10  8  2  o 76.574  1.4326 31.974  24.900  24.900  60.180   3.1021  57.126   3.1021  0.20   0.09   -0.13 -0.15  1.994362       2.865253 
1 1 1 10  8  3  o 99.967  1.8231 79.345  202.400 202.400 98.359   5.1542  101.557  5.1542  -0.30  -0.12  -0.48 -0.48  -1.599281      3.646139 
1 1 1 10  8  4  o 465.120 4.5640 452.945 308.000 308.000 2132.12  60.037  2200.03  60.037  0.51   -0.65  0.11  0.42   -7.300415      9.128057 
1 1 1 10  8  5  o 390.216 3.9181 381.155 41.700  41.700  1495.19  43.238  1553.23  43.238  1.02   0.91   -0.11 -0.97  -7.435974      7.836193 
1 1 1 10  8  6  o 375.376 3.8095 364.937 167.800 167.800 1508.84  40.375  1315.18  40.375  -5.87  1.27   -1.39 0.63   25.79605       7.618960 
1 1 1 10  8  7  o 252.762 2.6902 244.393 216.500 216.500 641.459  19.233  636.925  19.233  -0.24  -0.18  -0.66 -2.16  0.8968506      5.380451 
1 1 1 10  8  8  o 55.020  2.0825 15.531  50.800  50.800  22.526   3.1498  39.181   3.1498  1.18   1.45   0.06  -0.27  -15.13600      4.164955 
1 1 1 10  8  9  o 196.568 2.3954 187.570 137.600 137.600 377.354  13.315  395.871  13.315  -0.38  0.34   -0.02 0.23   -4.710052      4.790785 
1 1 1 10  8  10 o 284.733 3.1823 279.150 172.100 172.100 805.201  25.628  817.609  25.628  -0.55  0.08   -1.51 0.43   -2.178925      6.364574 
1 1 1 10  8  11 o 222.003 2.6156 213.945 12.300  12.300  558.706  16.322  431.664  16.322  7.25   1.57   -1.25 -0.57  28.61264       5.231161 
1 1 1 10  8  12 o 208.477 2.4700 201.357 32.600  32.600  480.247  14.508  391.719  14.508  5.32   3.40   -0.73 -1.58  21.23215       4.940019 
1 1 1 10  8  13 o 127.405 2.0029 114.207 70.600  70.600  172.952  7.2063  152.144  7.2063  0.24   0.69   0.11  -0.09  8.165947       4.005732 
1 1 1 10  8  14 o 145.059 2.0007 134.300 287.100 287.100 209.270  8.2085  211.752  8.2085  0.08   -0.25  0.89  0.61   -0.8554077     4.001416 
1 1 1 10  8  15 o 74.600  2.8963 38.928  170.900 170.900 57.555   6.1087  53.880   6.1087  -0.55  0.09   -0.77 0.25   2.462975       5.792592 
1 1 1 10  8  16 o 466.919 4.9263 455.359 209.600 209.600 2234.68  65.048  2139.14  65.048  -1.00  -0.57  -0.20 -0.34  10.23129       9.852687 
1 1 1 10  8  17 o 237.440 2.8499 230.057 345.700 345.700 554.888  19.137  574.073  19.137  0.64   -0.16  -0.37 0.20   -4.040009      5.699817 
1 1 1 10  8  18 o 213.702 2.8166 209.068 249.200 249.200 491.749  16.990  423.981  16.990  -2.15  -5.64  1.67  -1.49  15.85573       5.633260 
1 1 1 10  8  19 o 225.437 5.2013 219.680 110.400 110.400 565.817  33.025  457.913  33.025  -0.36  0.97   0.05  0.04   23.93224       10.40256 
1 1 1 10  8  20 o 251.328 3.3100 244.509 250.200 250.200 640.600  23.528  625.329  23.528  -0.19  -0.52  0.47  -0.39  3.038208       6.619915 
1 1 1 10  8  21 o 107.864 2.6951 98.640  216.800 216.800 108.859  8.2085  124.464  8.2085  -0.46  -0.34  -0.03 -0.09  -7.233963      5.390206 
1 1 1 10  8  22 o 136.391 2.6073 129.578 239.800 239.800 168.561  10.022  204.927  10.022  -1.00  -1.72  0.16  -0.28  -13.33145      5.214512 
1 1 1 10  8  23 o 306.410 3.6416 298.734 340.900 340.900 1034.61  31.450  853.259  31.450  3.67   -1.27  -0.29 0.23   29.59293       7.283243 
1 1 1 10  8  24 o 180.495 2.6009 175.771 53.000  53.000  341.609  13.267  311.447  13.267  1.67   2.21   0.45  -1.59  8.355240       5.201759 
1 1 1 10  8  25 o 174.777 2.6186 170.502 330.300 330.300 321.279  12.933  291.165  12.933  1.07   -0.61  -0.16 0.27   8.614960       5.237247 
1 1 1 10  8  26 o 175.797 2.4770 171.267 66.600  66.600  318.224  12.313  301.091  12.313  0.31   0.72   0.25  -0.27  4.872940       4.954004 
1 1 1 10  8  27 o 115.686 2.3774 110.955 5.8000  5.8000  133.293  7.7790  134.820  7.7790  0.07   0.01   -0.18 -0.04  -0.6600647     4.754822 
1 1 1 10  8  28 o 112.779 2.5140 108.112 202.500 202.500 130.621  8.0176  124.273  8.0176  -0.44  -0.18  -0.30 -0.30  2.814049       5.028097 
1 1 1 10  8  29 o 127.986 2.4281 124.442 7.7000  7.7000  155.867  8.7812  172.523  8.7812  1.13   0.15   -0.42 -0.12  -6.506844      4.856233 
1 1 1 10  8  30 o 194.789 2.8893 189.694 52.600  52.600  355.640  15.892  406.084  15.892  1.21   1.58   0.10  -0.38  -12.94847      5.778598 
1 1 1 10  8  31 o 168.212 2.8002 163.973 282.300 282.300 294.792  13.315  272.886  13.315  0.08   -0.35  0.05  0.02   6.511246       5.600337 
1 1 1 10  8  32 o 41.489  9.5150 35.537  0.0000  0.0000  18.183   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  8  33 o 111.071 3.2213 105.934 176.900 176.900 120.742  10.118  127.137  10.118  -0.19  0.01   -0.09 0.01   -2.878799      6.442696 
1 1 1 10  8  34 o 41.184  11.103 29.581  0.0000  0.0000  18.087   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  8  35 o 105.318 3.8568 102.688 92.800  92.800  122.078  11.454  102.082  11.454  -0.03  0.56   0.09  0.01   9.493301       7.713529 
1 1 1 10  8  36 f 92.597  6.8805 89.890  0.0000  0.0000  87.144   12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  8  37 o 22.506  10.560 13.370  0.0000  0.0000  -11.5492 12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  8  38 o 128.434 7.1902 125.181 0.0000  0.0000  168.705  18.469  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  8  39 o 26.808  12.525 6.4775  0.0000  0.0000  -12.8378 16.560  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  8  40 o 37.569  15.822 27.816  0.0000  0.0000  7.3018   20.283  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  8  41 o 51.869  16.816 43.768  0.0000  0.0000  32.452   19.901  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  8  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  8  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  8  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  9  0  o 231.964 2.5171 225.155 309.700 309.700 529.499  16.513  547.204  16.513  0.35   -0.43  0.08  0.41   -3.816452      5.034107 
1 1 1 10  9  1  o 318.953 3.4773 311.010 214.700 214.700 1055.42  31.355  981.636  31.355  -0.56  -0.39  -0.03 -0.08  11.56619       6.954649 
1 1 1 10  9  2  o 465.217 4.3199 454.978 5.8000  5.8000  2140.43  56.839  2194.16  56.839  1.05   0.11   -1.06 -0.22  -5.775513      8.639800 
1 1 1 10  9  3  o 356.411 3.6281 346.959 290.900 290.900 1389.39  36.461  1158.88  36.461  1.46   -3.83  0.32  0.29   32.33731       7.256152 
1 1 1 10  9  4  o 369.453 3.9207 360.400 5.1000  5.1000  1314.27  40.947  1419.89  40.947  1.58   0.14   -0.35 -0.06  -14.29321      7.841409 
1 1 1 10  9  5  o 303.619 3.2079 293.834 125.800 125.800 891.963  27.537  953.766  27.537  -0.75  1.05   0.12  0.36   -10.17764      6.415820 
1 1 1 10  9  6  o 141.011 2.3215 132.754 165.500 165.500 196.385  9.2585  201.491  9.2585  -0.25  0.06   -0.33 0.18   -1.810684      4.643006 
1 1 1 10  9  7  o 470.104 4.7342 458.320 140.900 140.900 2210.68  62.948  2217.83  62.948  -0.04  0.03   -0.03 0.16   -0.7613831     9.468346 
1 1 1 10  9  8  o 231.297 3.1447 224.393 169.000 169.000 476.525  20.474  597.792  20.474  -4.71  0.92   -0.73 0.30   -26.21455      6.289313 
1 1 1 10  9  9  o 331.569 3.5780 323.478 38.300  38.300  1121.85  33.550  1079.61  33.550  0.50   0.39   -0.06 -0.26  6.369080       7.155905 
1 1 1 10  9  10 f 166.712 2.1874 154.815 83.700  83.700  288.969  10.308  267.350  10.308  0.10   0.91   0.24  -0.05  6.483948       4.374787 
1 1 1 10  9  11 o 171.895 2.1918 164.945 83.300  83.300  333.544  10.595  260.001  10.595  0.92   7.88   1.65  -0.39  21.39175       4.383646 
1 1 1 10  9  12 o 231.803 2.6574 222.833 153.300 153.300 551.022  17.419  524.631  17.419  -1.48  0.74   -0.73 0.98   5.692596       5.314882 
1 1 1 10  9  13 o 337.352 3.7738 328.472 151.900 151.900 1188.66  35.984  1092.21  35.984  -1.75  0.93   -0.23 0.35   14.29520       7.547500 
1 1 1 10  9  14 o 111.466 1.9087 105.961 226.200 226.200 129.857  6.0132  118.881  6.0132  -1.10  -1.15  0.05  -1.16  4.923698       3.817389 
1 1 1 10  9  15 o 414.515 4.4694 403.484 43.700  43.700  1640.61  52.353  1808.03  52.353  2.71   2.58   -0.04 -0.94  -20.19424      8.938730 
1 1 1 10  9  16 o 128.173 1.9790 118.003 296.000 296.000 177.247  7.1586  152.001  7.1586  1.64   -3.35  1.01  1.29   9.848427       3.958026 
1 1 1 10  9  17 o 163.425 2.8927 157.630 254.700 254.700 296.414  13.315  239.957  13.315  -0.64  -2.34  0.27  -0.16  17.27325       5.785336 
1 1 1 10  9  18 o 63.394  4.0959 58.141  198.200 198.200 23.910   6.7768  60.944   6.7768  -3.93  -1.29  -0.39 -0.29  -29.20933      8.191759 
1 1 1 10  9  19 o 315.250 4.2785 307.493 31.600  31.600  1033.75  38.132  962.356  38.132  1.38   0.85   -0.24 -0.47  11.32361       8.557055 
1 1 1 10  9  20 o 33.833  10.748 8.0258  0.0000  0.0000  11.406   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  9  21 o 338.730 4.0702 330.367 16.600  16.600  1221.88  38.943  1083.57  38.943  2.68   0.80   -0.39 -0.26  20.41513       8.140491 
1 1 1 10  9  22 o 174.939 2.8121 170.252 148.400 148.400 355.258  13.792  261.576  13.792  -3.41  2.10   -0.16 0.32   26.77582       5.624115 
1 1 1 10  9  23 o 70.253  3.2205 61.077  276.700 276.700 51.590   6.3950  47.438   6.3950  0.04   -0.33  0.23  0.05   2.955048       6.441003 
1 1 1 10  9  24 o 139.746 2.6443 133.766 228.100 228.100 196.766  10.452  194.571  10.452  -0.06  -0.06  0.02  -0.18  0.7854614      5.288502 
1 1 1 10  9  25 o 171.958 2.4101 167.283 208.200 208.200 320.897  11.692  272.504  11.692  -2.23  -1.20  -0.25 -0.38  14.07092       4.820109 
1 1 1 10  9  26 o 176.657 2.3623 172.130 318.800 318.800 331.301  11.788  294.410  11.788  0.63   -0.55  -0.01 0.09   10.44136       4.724532 
1 1 1 10  9  27 o 158.931 2.5055 155.131 329.300 329.300 252.794  11.263  253.319  11.263  0.02   -0.01  -0.16 0.30   -0.1651611     5.011024 
1 1 1 10  9  28 o 56.859  3.6768 51.572  147.600 147.600 28.109   5.8701  37.129   5.8701  -0.36  0.23   -0.03 0.06   -7.931747      7.353584 
1 1 1 10  9  29 o 154.535 2.6315 150.584 83.100  83.100  241.532  11.502  237.141  11.502  0.01   0.09   0.06  -0.02  1.420593       5.262921 
1 1 1 10  9  30 o 197.563 2.8784 192.571 95.400  95.400  385.802  16.083  397.207  16.083  -0.02  0.18   0.07  0.01   -2.886688      5.756818 
1 1 1 10  9  31 o 134.141 2.8325 130.703 16.000  16.000  189.035  10.738  172.141  10.738  0.38   0.11   -0.06 -0.04  6.297241       5.665054 
1 1 1 10  9  32 o 33.317  11.232 26.185  0.0000  0.0000  10.738   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  9  33 o 42.132  9.8512 35.273  0.0000  0.0000  18.899   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  9  34 o 104.695 3.7117 100.446 82.600  82.600  117.115  10.977  104.038  10.977  0.03   0.26   0.04  -0.01  6.245026       7.423448 
1 1 1 10  9  35 o 19.150  9.2843 12.464  0.0000  0.0000  -18.0397 11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  9  36 o 62.054  10.113 55.096  0.0000  0.0000  40.088   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  9  37 o 171.779 5.1397 167.431 0.0000  0.0000  298.514  17.658  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  9  38 o 91.479  9.4427 87.716  0.0000  0.0000  87.383   17.276  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  9  39 o 75.892  10.533 72.804  0.0000  0.0000  61.373   15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  9  40 o 51.654  15.343 43.703  0.0000  0.0000  31.641   16.990  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  9  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  9  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  9  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  10 0  o 524.512 5.0154 511.543 232.700 232.700 2876.76  74.354  2640.24  74.354  -1.95  -2.55  0.21  -0.76  22.54675       10.03081 
1 1 1 10  10 1  o 224.998 2.8316 218.359 346.900 346.900 561.760  17.944  454.285  17.944  4.11   -0.95  -0.61 0.30   23.88347       5.663280 
1 1 1 10  10 2  f 134.108 1.9673 126.570 316.300 316.300 217.956  7.3495  145.511  7.3495  5.28   -5.04  -0.06 1.28   27.01004       3.934656 
1 1 1 10  10 3  o 482.421 4.8930 469.022 152.900 152.900 2192.21  66.671  2476.83  66.671  -5.38  2.75   -0.92 1.28   -29.49982      9.785933 
1 1 1 10  10 4  o 62.577  2.0725 52.006  24.700  24.700  52.592   3.5316  27.728   3.5316  4.63   2.13   -0.76 -0.89  19.86701       4.145048 
1 1 1 10  10 5  o 485.731 4.8698 473.489 292.900 292.900 2462.32  66.861  2269.33  66.861  0.63   -1.49  0.14  0.15   19.86658       9.739512 
1 1 1 10  10 6  o 103.642 1.8707 93.862  95.000  95.000  123.653  5.4405  92.394   5.4405  -0.47  5.39   1.40  0.24   15.08042       3.741477 
1 1 1 10  10 7  o 60.184  2.0837 39.689  346.300 346.300 32.452   3.5316  40.231   3.5316  2.58   -0.63  -1.78 0.92   -6.462757      4.167307 
1 1 1 10  10 8  o 223.038 2.5194 212.319 138.100 138.100 505.303  15.892  490.365  15.892  -0.32  0.29   -0.03 0.23   3.348663       5.038776 
1 1 1 10  10 9  o 112.660 1.9268 104.654 325.300 325.300 104.516  6.0610  151.619  6.0610  6.79   -4.70  -0.62 1.64   -20.90520      3.853643 
1 1 1 10  10 10 o 166.596 2.1880 156.086 112.100 112.100 272.457  10.308  283.004  10.308  -0.18  0.45   0.21  0.20   -3.165451      4.375936 
1 1 1 10  10 11 o 389.557 3.9545 379.670 179.400 179.400 1523.83  43.572  1517.86  43.572  -0.03  0.00   -0.04 0.00   0.7656860      7.909025 
1 1 1 10  10 12 o 286.043 3.2503 278.987 286.300 286.300 824.433  26.296  814.555  26.296  0.05   -0.16  0.14  0.09   1.726837       6.500540 
1 1 1 10  10 13 o 270.680 3.0324 263.581 269.900 269.900 771.030  23.194  697.297  23.194  -0.00  -2.02  0.37  -0.00  13.62009       6.064791 
1 1 1 10  10 14 o 52.640  1.9874 29.560  123.300 123.300 27.966   2.9589  27.489   2.9589  -0.01  0.01   0.00  0.00   0.4533043      3.974755 
1 1 1 10  10 15 o 34.071  3.3837 23.585  160.400 160.400 10.356   3.2452  12.981   3.2452  -0.44  0.16   -0.21 0.17   -3.851944      6.767427 
1 1 1 10  10 16 o 241.473 3.3052 235.421 215.600 215.600 579.895  22.573  588.820  22.573  -0.10  -0.07  -0.03 -0.08  -1.847931      6.610356 
1 1 1 10  10 17 o 190.742 3.3264 186.669 216.200 216.200 359.124  17.944  370.339  17.944  -0.61  -0.44  -0.37 -1.16  -2.939865      6.652764 
1 1 1 10  10 18 o 82.960  3.3974 70.586  95.900  95.900  67.243   7.9699  70.775   7.9699  -0.01  0.07   0.02  0.00   -2.128494      6.794824 
1 1 1 10  10 19 o 210.742 3.3782 205.152 66.400  66.400  495.758  20.044  397.494  20.044  1.37   3.14   0.29  -0.31  23.31386       6.756409 
1 1 1 10  10 20 o 196.828 3.2000 192.005 211.000 211.000 406.180  17.801  371.007  17.801  -1.41  -0.85  -0.30 -0.56  8.934875       6.400005 
1 1 1 10  10 21 o 113.976 3.7057 105.301 0.0000  0.0000  130.144  8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  10 22 o 31.277  5.1086 12.837  191.800 191.800 11.406   4.4383  9.1153   4.4383  -0.21  -0.04  -0.12 -0.05  3.534576       10.21714 
1 1 1 10  10 23 o 214.794 2.9145 209.593 249.300 249.300 467.791  17.706  457.292  17.706  -0.16  -0.43  0.44  -0.39  2.444046       5.829021 
1 1 1 10  10 24 o 156.344 2.2979 152.063 44.200  44.200  271.789  10.118  219.244  10.118  2.47   2.40   -0.02 -0.57  16.80406       4.595784 
1 1 1 10  10 25 o 273.200 3.0263 266.277 119.900 119.900 747.407  23.385  749.364  23.385  -0.01  0.01   0.02  0.03   -0.3581238     6.052554 
1 1 1 10  10 26 o 185.709 2.6187 181.035 38.100  38.100  383.320  13.697  309.777  13.697  3.42   2.69   -0.17 -0.71  19.80057       5.237497 
1 1 1 10  10 27 o 243.513 2.9045 237.245 117.000 117.000 615.211  19.996  574.359  19.996  -0.40  0.79   0.11  0.15   8.388031       5.809091 
1 1 1 10  10 28 o 106.050 2.9515 98.626  69.000  69.000  96.832   8.7812  129.953  8.7812  0.07   0.19   0.00  -0.00  -15.61558      5.902902 
1 1 1 10  10 29 o 185.109 2.7041 180.386 330.400 330.400 317.651  14.126  370.482  14.126  1.09   -0.62  -0.07 0.12   -14.27010      5.408218 
1 1 1 10  10 30 o 135.213 2.9498 129.602 59.700  59.700  171.663  11.263  195.669  11.263  0.43   0.74   0.09  -0.16  -8.876831      5.899559 
1 1 1 10  10 31 o 128.910 3.0013 125.299 119.500 119.500 157.251  10.929  176.770  10.929  -0.22  0.39   0.03  0.06   -7.570847      6.002513 
1 1 1 10  10 32 o 210.424 2.9934 205.103 100.200 100.200 424.506  17.801  465.787  17.801  -0.05  0.29   0.02  0.01   -9.809082      5.986733 
1 1 1 10  10 33 o 47.257  10.656 31.795  0.0000  0.0000  23.957   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  10 34 o 178.965 3.2810 174.436 275.700 275.700 320.658  16.608  324.858  16.608  0.00   -0.03  0.02  0.00   -1.173340      6.562050 
1 1 1 10  10 35 o 89.841  6.7463 86.762  0.0000  0.0000  82.229   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  10 36 o 52.749  10.042 46.902  0.0000  0.0000  29.923   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  10 37 o 82.699  9.9547 78.169  0.0000  0.0000  71.729   16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  10 38 o 36.611  14.942 30.194  0.0000  0.0000  9.1153   17.324  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  10 39 o 21.924  10.747 6.3460  0.0000  0.0000  -27.9186 15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  10 40 o 40.108  15.846 35.157  0.0000  0.0000  14.651   18.756  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  10 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  10 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  11 0  o 126.276 1.5494 111.735 147.900 147.900 136.730  5.4883  184.024  5.4883  -10.23 6.41   -1.79 3.70   -18.72662      3.098729 
1 1 1 10  11 1  o 123.185 1.5882 119.123 150.200 150.200 130.144  5.4883  175.100  5.4883  -10.31 5.91   -2.14 3.66   -18.24736      3.176426 
1 1 1 10  11 2  o 89.419  1.5663 80.090  71.700  71.700  78.649   3.9611  81.322   3.9611  0.02   0.07   0.02  -0.01  -1.494400      3.132693 
1 1 1 10  11 3  o 224.475 2.8134 218.691 319.200 319.200 527.637  17.849  481.631  17.849  0.67   -0.57  -0.02 0.11   10.24745       5.626847 
1 1 1 10  11 4  f 215.045 2.7101 209.474 315.600 315.600 437.344  16.465  489.124  16.465  3.51   -3.43  -0.05 2.47   -12.03949      5.420293 
1 1 1 10  11 5  o 241.345 2.6581 234.716 171.000 171.000 673.673  17.992  498.908  17.992  -12.00 1.89   -1.56 0.50   36.20663       5.316126 
1 1 1 10  11 6  o 520.976 5.1592 507.680 130.200 130.200 2834.62  75.977  2616.33  75.977  -1.42  1.68   0.06  0.37   20.95013       10.31837 
1 1 1 10  11 7  o 117.431 1.7744 109.000 201.600 201.600 171.950  5.7746  107.713  5.7746  -10.44 -4.14  -1.31 -1.23  27.35081       3.548795 
1 1 1 10  11 8  o 118.290 1.8806 107.838 315.500 315.500 158.874  6.2519  122.317  6.2519  2.21   -2.17  -0.01 0.45   15.45216       3.761209 
1 1 1 10  11 9  o 300.627 3.1434 292.931 312.700 312.700 921.504  26.725  888.909  26.725  0.45   -0.49  0.02  0.26   5.421265       6.286881 
1 1 1 10  11 10 o 170.850 2.2239 164.843 147.400 147.400 278.565  10.738  306.007  10.738  -1.02  0.66   -0.12 0.26   -8.030823      4.447847 
1 1 1 10  11 11 o 45.420  2.7091 38.039  207.200 207.200 14.413   3.3407  28.014   3.3407  -4.27  -2.19  -0.89 -1.24  -14.97290      5.418225 
1 1 1 10  11 12 o 150.020 2.0695 144.939 116.400 116.400 225.258  8.7812  225.210  8.7812  -0.00  0.00   0.08  0.11   0.1589966E-01  4.138957 
1 1 1 10  11 13 f 109.465 1.7446 103.934 53.600  53.600  127.853  5.3928  112.199  5.3928  1.32   1.78   0.30  -0.97  7.150024       3.489170 
1 1 1 10  11 14 o 73.423  1.7975 61.027  241.300 241.300 58.701   3.7225  49.394   3.7225  -0.24  -0.44  0.04  -0.06  6.337395       3.595006 
1 1 1 10  11 15 o 219.483 2.9447 213.806 24.300  24.300  474.139  18.278  491.224  18.278  0.40   0.18   -0.14 -0.16  -3.892151      5.889417 
1 1 1 10  11 16 o 195.780 3.2491 190.859 110.200 110.200 383.606  17.992  384.799  17.992  -0.02  0.05   0.35  0.30   -0.3047028     6.498254 
1 1 1 10  11 17 o 80.488  2.8091 71.719  31.100  31.100  64.857   6.3950  64.952   6.3950  0.01   0.01   -0.29 -0.56  -0.5929565E-01 5.618181 
1 1 1 10  11 18 o 143.064 2.8897 137.145 302.600 302.600 207.361  11.692  202.875  11.692  0.03   -0.05  0.01  0.02   1.567856       5.779346 
1 1 1 10  11 19 o 188.829 3.0938 184.020 176.300 176.300 372.725  16.513  342.563  16.513  -0.40  0.03   -0.04 0.01   7.986496       6.187586 
1 1 1 10  11 20 o 214.457 2.8829 208.912 299.900 299.900 435.960  17.467  486.690  17.467  0.85   -1.47  0.17  0.30   -11.82768      5.765783 
1 1 1 10  11 21 o 158.296 2.8247 154.216 187.800 187.800 250.456  12.647  251.888  12.647  -0.04  -0.01  -0.11 -0.03  -0.4522247     5.649369 
1 1 1 10  11 22 o 208.298 3.3060 202.266 110.500 110.500 447.938  19.471  422.788  19.471  -0.23  0.61   0.17  0.15   6.037170       6.612037 
1 1 1 10  11 23 o 141.390 2.7178 137.747 341.100 341.100 219.435  10.833  182.115  10.833  0.97   -0.33  -0.07 0.06   13.19765       5.435637 
1 1 1 10  11 24 o 193.815 2.5462 188.847 233.900 233.900 352.108  13.935  401.407  13.935  -0.62  -0.85  0.03  -0.10  -12.71808      5.092373 
1 1 1 10  11 25 o 130.957 2.4543 127.651 340.000 340.000 158.014  9.0676  186.219  9.0676  0.69   -0.25  -0.05 0.04   -10.76881      4.908517 
1 1 1 10  11 26 o 160.100 2.4363 156.064 158.300 158.300 245.731  11.024  268.114  11.024  -0.32  0.13   -0.03 0.03   -6.990173      4.872518 
1 1 1 10  11 27 o 150.289 2.9062 146.414 348.300 348.300 189.369  12.217  267.064  12.217  1.89   -0.39  -0.10 0.04   -25.84851      5.812458 
1 1 1 10  11 28 o 59.041  3.9094 51.266  85.800  85.800  28.825   6.4428  41.902   6.4428  0.08   1.04   0.23  -0.03  -11.07403      7.818837 
1 1 1 10  11 29 o 195.378 2.8674 190.458 128.100 128.100 378.261  15.844  387.949  15.844  -0.09  0.11   0.02  0.06   -2.479294      5.734710 
1 1 1 10  11 30 f 50.711  7.7640 43.043  0.0000  0.0000  26.105   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  11 31 o 117.424 3.0775 114.364 359.700 359.700 145.033  10.213  132.339  10.213  0.49   -0.00  -0.16 0.00   5.405464       6.154956 
1 1 1 10  11 32 o 160.219 3.2989 156.155 114.100 114.100 270.548  14.938  246.781  14.938  -0.12  0.27   0.02  0.02   7.416931       6.597849 
1 1 1 10  11 33 o 43.531  10.741 37.685  0.0000  0.0000  20.521   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  11 34 o 115.105 5.0997 112.132 0.0000  0.0000  133.962  11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  11 35 o 49.096  12.764 41.613  0.0000  0.0000  26.916   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  11 36 o 119.695 6.5589 116.663 0.0000  0.0000  146.370  15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  11 37 o 48.345  14.278 44.906  0.0000  0.0000  27.012   14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  11 38 o 23.928  11.429 16.499  0.0000  0.0000  -16.6557 15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  11 39 o 40.826  15.470 37.011  0.0000  0.0000  16.894   17.372  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  11 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  11 41 o 140.760 9.1373 137.197 0.0000  0.0000  211.799  25.723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  12 0  o 81.107  1.2951 72.244  41.800  41.800  59.130   2.9589  72.827   2.9589  3.29   2.94   -0.28 -2.48  -8.443695      2.590136 
1 1 1 10  12 1  o 258.214 2.5877 251.822 185.400 185.400 668.662  18.899  666.228  18.899  -0.05  -0.00  -0.16 -0.03  0.4713135      5.175331 
1 1 1 10  12 2  o 81.358  2.1223 75.225  175.000 175.000 79.174   4.8201  54.453   4.8201  -4.38  0.38   -0.99 0.17   15.19281       4.244559 
1 1 1 10  12 3  o 314.851 3.7409 306.762 33.800  33.800  980.587  33.311  1006.55  33.311  0.26   0.18   -0.05 -0.12  -4.122894      7.481707 
1 1 1 10  12 4  o 253.006 3.0997 246.584 109.800 109.800 684.984  22.144  598.699  22.144  -1.11  3.10   0.49  0.41   17.05200       6.199410 
1 1 1 10  12 5  o 103.653 1.8769 93.064  221.600 221.600 116.638  5.4883  98.741   5.4883  -1.23  -1.09  -0.05 -0.40  8.632866       3.753763 
1 1 1 10  12 6  o 351.741 4.1642 342.922 234.000 234.000 1220.35  41.424  1261.68  41.424  -0.27  -0.37  0.05  -0.14  -5.874908      8.328466 
1 1 1 10  12 7  o 263.719 2.9368 257.101 117.300 117.300 702.021  21.905  691.140  21.905  -0.07  0.14   0.06  0.08   2.063019       5.873599 
1 1 1 10  12 8  o 117.469 1.8425 110.301 342.300 342.300 161.498  6.0610  116.494  6.0610  6.08   -1.94  -0.98 0.70   19.15564       3.685016 
1 1 1 10  12 9  o 120.983 2.7120 114.752 251.200 251.200 126.612  9.2107  168.036  9.2107  -1.49  -4.37  0.86  -0.66  -17.12003      5.424012 
1 1 1 10  12 10 o 208.299 2.5923 203.486 325.800 325.800 441.066  15.272  428.037  15.272  0.63   -0.43  -0.31 0.78   3.127396       5.184673 
1 1 1 10  12 11 o 162.631 2.1585 157.909 263.600 263.600 258.521  9.9266  271.073  9.9266  -0.05  -0.45  0.16  -0.04  -3.858871      4.316917 
1 1 1 10  12 12 o 111.096 2.0200 103.059 52.100  52.100  123.414  6.3473  123.653  6.3473  0.01   0.02   0.10  -0.38  -0.1073990     4.039960 
1 1 1 10  12 13 f 138.853 2.1676 134.311 60.600  60.600  166.318  8.4472  221.678  8.4472  3.08   5.46   0.67  -1.10  -19.93475      4.335116 
1 1 1 10  12 14 o 101.834 2.0579 95.350  11.800  11.800  97.071   5.9178  110.768  5.9178  1.64   0.34   -0.71 -0.31  -6.725113      4.115894 
1 1 1 10  12 15 o 154.643 2.9459 150.170 266.400 266.400 264.010  12.838  216.524  12.838  -0.20  -3.14  0.71  -0.09  15.35321       5.891819 
1 1 1 10  12 16 f 55.719  4.1184 44.263  113.500 113.500 31.212   6.4905  31.164   6.4905  -0.00  0.00   0.05  0.05   0.4283142E-01  8.236859 
1 1 1 10  12 17 o 164.292 2.9847 160.233 29.600  29.600  291.308  13.840  250.599  13.840  1.94   1.10   -0.29 -0.48  12.38916       5.969415 
1 1 1 10  12 18 o 142.729 3.1357 137.333 259.900 259.900 194.237  12.647  214.615  12.647  -0.15  -0.87  0.26  -0.10  -7.138779      6.271397 
1 1 1 10  12 19 o 225.777 3.2574 219.769 69.400  69.400  549.209  20.760  474.855  20.760  1.20   3.21   0.62  -0.54  16.46629       6.514769 
1 1 1 10  12 20 o 121.278 2.5878 117.057 143.300 143.300 147.897  8.8767  146.847  8.8767  -0.05  0.03   -0.08 0.25   0.4328613      5.175532 
1 1 1 10  12 21 o 71.725  3.0371 64.708  164.700 164.700 59.655   6.1087  44.097   6.1087  -0.86  0.24   -0.10 0.06   10.84561       6.074196 
1 1 1 10  12 22 o 187.240 2.9886 182.462 14.300  14.300  326.624  15.797  377.306  15.797  0.85   0.22   -0.06 -0.03  -13.53424      5.977273 
1 1 1 10  12 23 o 90.176  2.5261 82.449  251.700 251.700 82.467   6.4428  80.511   6.4428  -0.07  -0.21  0.50  -0.37  1.084923       5.052279 
1 1 1 10  12 24 o 172.477 2.5352 168.307 153.500 153.500 286.440  12.361  309.968  12.361  -0.89  0.44   -0.21 0.28   -6.820618      5.070446 
1 1 1 10  12 25 o 48.143  4.6904 17.249  281.100 281.100 26.439   6.3473  20.474   6.3473  0.08   -0.41  0.14  0.06   6.195652       9.380865 
1 1 1 10  12 26 o 241.995 2.9920 236.126 329.200 329.200 603.471  20.474  571.925  20.474  0.92   -0.55  -0.25 0.46   6.517792       5.983988 
1 1 1 10  12 27 o 45.109  7.1414 28.792  0.0000  0.0000  20.569   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  12 28 o 56.364  5.7577 53.569  0.0000  0.0000  32.023   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  12 29 o 120.126 3.1766 116.914 114.000 114.000 162.453  10.738  128.712  10.738  -0.71  1.59   0.21  0.23   14.04394       6.353225 
1 1 1 10  12 30 o 99.018  3.0845 95.262  320.800 320.800 97.214   8.6381  100.030  8.6381  0.10   -0.08  -0.03 0.16   -1.421814      6.169054 
1 1 1 10  12 31 o 115.526 5.0398 112.277 0.0000  0.0000  134.677  11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  12 32 o 118.008 3.2514 114.192 291.700 291.700 131.098  10.833  150.140  10.833  0.37   -0.93  0.23  0.22   -8.068047      6.502757 
1 1 1 10  12 33 o 34.593  11.978 28.560  0.0000  0.0000  11.836   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  12 34 o 45.058  11.706 41.772  0.0000  0.0000  22.478   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  12 35 o 120.257 6.1512 117.213 0.0000  0.0000  147.706  14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  12 36 f 64.509  11.754 58.537  0.0000  0.0000  46.245   14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  12 37 o 109.725 7.8507 106.763 0.0000  0.0000  125.467  17.228  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  12 38 o 39.318  14.774 30.075  0.0000  0.0000  15.797   15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  12 39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  12 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  13 0  o 495.099 4.9828 482.533 51.200  51.200  2436.70  69.773  2492.72  69.773  0.32   0.40   0.06  -0.26  -5.658295      9.965502 
1 1 1 10  13 1  o 323.672 3.1749 315.400 121.400 121.400 1036.85  29.064  1063.15  29.064  -0.19  0.32   0.07  0.13   -4.062164      6.349813 
1 1 1 10  13 2  o 49.466  1.8022 42.563  132.600 132.600 29.780   2.4817  19.710   2.4817  -1.01  1.10   0.02  0.23   10.17847       3.604343 
1 1 1 10  13 3  o 411.707 4.5574 401.318 226.400 226.400 1693.63  53.069  1711.96  53.069  -0.11  -0.12  0.01  -0.15  -2.225586      9.114738 
1 1 1 10  13 4  o 142.859 1.9489 137.765 82.400  82.400  205.786  7.8745  202.732  7.8745  0.06   0.45   1.94  -0.53  1.069016       3.897707 
1 1 1 10  13 5  o 38.917  2.0845 25.668  122.200 122.200 16.178   2.2908  14.174   2.2908  -0.28  0.45   0.22  0.45   2.575245       4.169063 
1 1 1 10  13 6  o 200.036 2.5224 195.204 35.300  35.300  408.184  14.269  393.294  14.269  0.80   0.56   -0.32 -0.90  3.721817       5.044783 
1 1 1 10  13 7  o 81.651  1.8864 71.068  219.500 219.500 72.970   4.3429  60.753   4.3429  -1.39  -1.15  -0.12 -0.63  7.481461       3.772859 
1 1 1 10  13 8  o 103.644 1.9563 98.794  310.300 310.300 125.562  5.6792  90.867   5.6792  3.60   -4.25  0.22  1.33   16.73773       3.912694 
1 1 1 10  13 9  o 185.021 2.4909 179.745 87.400  87.400  307.677  12.981  379.884  12.981  0.21   4.66   0.83  -0.08  -19.51303      4.981754 
1 1 1 10  13 10 o 238.958 2.7659 232.809 68.200  68.200  532.982  18.660  612.586  18.660  1.37   3.42   0.57  -0.54  -16.65642      5.531826 
1 1 1 10  13 11 o 79.308  1.8964 71.607  160.000 160.000 59.035   4.2474  67.005   4.2474  -0.64  0.23   -0.17 0.14   -5.024651      3.792702 
1 1 1 10  13 12 o 188.645 2.2364 184.371 358.700 358.700 349.818  11.931  362.942  11.931  0.89   -0.02  -0.88 0.04   -3.478516      4.472726 
1 1 1 10  13 13 o 153.496 2.6265 143.020 51.400  51.400  260.764  11.358  212.563  11.358  1.80   2.26   0.11  -0.50  15.70116       5.252991 
1 1 1 10  13 14 o 266.342 4.0627 259.634 115.000 115.000 737.719  30.591  688.038  30.591  -0.28  0.60   0.08  0.10   9.326477       8.125306 
1 1 1 10  13 15 o 117.473 2.9175 112.545 81.000  81.000  155.628  9.6403  122.078  9.6403  0.31   1.97   0.31  -0.10  14.27988       5.835038 
1 1 1 10  13 16 o 84.917  3.0458 77.956  37.800  37.800  77.504   7.3018  67.291   7.3018  0.56   0.43   -0.06 -0.23  6.013474       6.091657 
1 1 1 10  13 17 o 99.146  3.0512 92.860  138.000 138.000 105.088  8.5426  92.251   8.5426  -0.65  0.58   -0.03 0.32   6.474205       6.102350 
1 1 1 10  13 18 o 232.455 3.1738 226.582 74.100  74.100  562.858  20.855  521.433  20.855  0.08   0.29   0.02  -0.01  8.910233       6.347533 
1 1 1 10  13 19 o 133.383 2.7717 129.080 9.6000  9.6000  171.950  10.452  184.788  10.452  0.52   0.09   -0.18 -0.06  -4.812393      5.543424 
1 1 1 10  13 20 o 234.577 3.3951 228.673 48.900  48.900  551.356  22.526  553.122  22.526  0.02   0.02   0.01  -0.10  -0.3763733     6.790142 
1 1 1 10  13 21 o 86.348  3.0723 79.795  109.600 109.600 70.250   7.4927  79.461   7.4927  -0.33  0.92   0.47  0.38   -5.333504      6.144566 
1 1 1 10  13 22 o 148.889 2.3515 144.441 118.900 118.900 204.736  9.8789  240.148  9.8789  -0.89  1.61   0.20  0.32   -11.89183      4.702940 
1 1 1 10  13 23 o 40.418  4.8458 31.393  309.800 309.800 21.237   5.2974  12.790   5.2974  0.77   -0.92  0.07  0.39   11.05502       9.691502 
1 1 1 10  13 24 o 117.778 3.0230 114.181 177.400 177.400 137.684  10.070  140.738  10.070  -0.16  0.01   -0.30 0.03   -1.296661      6.045911 
1 1 1 10  13 25 o 64.588  3.7460 59.494  285.500 285.500 35.507   6.7768  48.965   6.7768  0.13   -0.47  0.05  0.03   -10.41842      7.492002 
1 1 1 10  13 26 o 95.139  3.1799 91.692  91.100  91.100  97.071   8.5426  85.044   8.5426  -0.01  0.74   0.28  0.01   6.320480       6.359700 
1 1 1 10  13 27 o 110.999 2.4322 106.094 127.300 127.300 124.130  7.6359  123.080  7.6359  -0.07  0.10   0.28  1.02   0.4729385      4.864361 
1 1 1 10  13 28 o 68.383  5.8623 62.423  0.0000  0.0000  47.247   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  13 29 o 38.599  8.8406 34.026  0.0000  0.0000  15.892   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  13 30 o 93.209  3.3907 90.277  30.000  30.000  81.990   8.9244  93.539   8.9244  0.51   0.29   -0.10 -0.17  -6.195305      6.781470 
1 1 1 10  13 31 o 98.399  3.2581 95.553  329.900 329.900 98.455   9.0676  96.975   9.0676  0.09   -0.05  -0.16 0.28   0.7517548      6.516198 
1 1 1 10  13 32 o 19.513  9.0307 1.4227  0.0000  0.0000  -6.3473  8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  13 33 o 25.175  10.512 18.641  0.0000  0.0000  2.0521   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  13 34 o 63.616  8.7772 58.349  0.0000  0.0000  42.379   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  13 35 o 22.169  10.385 13.257  0.0000  0.0000  -9.6403  11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  13 36 o 49.779  15.327 46.015  0.0000  0.0000  29.493   16.751  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  13 37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  13 38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  14 0  o 198.200 2.2524 193.266 164.900 164.900 424.028  12.599  363.801  12.599  -1.50  0.41   -0.12 0.07   15.19370       4.504848 
1 1 1 10  14 1  o 147.445 1.7169 143.348 261.200 261.200 212.277  7.1586  222.919  7.1586  -0.13  -0.83  0.58  -0.18  -3.608948      3.433840 
1 1 1 10  14 2  o 332.066 3.6487 323.751 82.300  82.300  1177.31  34.218  1037.81  34.218  0.44   3.22   0.50  -0.14  21.00446       7.297419 
1 1 1 10  14 3  o 321.425 3.7534 313.301 17.800  17.800  1041.67  34.123  1032.22  34.123  0.06   0.02   -0.04 -0.03  1.469940       7.506755 
1 1 1 10  14 4  o 230.853 2.7849 224.899 249.300 249.300 526.206  18.183  541.907  18.183  -0.14  -0.36  0.15  -0.14  -3.400726      5.569894 
1 1 1 10  14 5  o 198.658 2.7193 194.214 260.600 260.600 409.854  15.272  381.268  15.272  -0.30  -1.83  0.99  -0.34  7.194962       5.438519 
1 1 1 10  14 6  o 313.205 3.5453 305.050 89.700  89.700  920.073  31.355  1050.69  31.355  0.02   3.46   0.58  -0.01  -20.85229      7.090563 
1 1 1 10  14 7  o 84.732  2.0132 47.901  75.500  75.500  68.245   4.8201  75.595   4.8201  0.24   0.92   0.52  -0.29  -4.336929      4.026473 
1 1 1 10  14 8  o 117.664 1.8970 113.954 282.900 282.900 149.281  6.2996  128.282  6.2996  0.74   -3.23  1.48  0.72   8.923149       3.793945 
1 1 1 10  14 9  o 148.168 2.3593 144.366 250.400 250.400 209.413  9.8789  230.603  9.8789  -0.66  -1.86  0.83  -0.67  -7.150497      4.718654 
1 1 1 10  14 10 o 159.924 2.1323 155.835 1.5000  1.5000  265.537  9.6403  246.829  9.6403  0.58   0.02   -0.13 -0.01  5.848969       4.264597 
1 1 1 10  14 11 o 74.777  1.7889 72.102  80.900  80.900  61.516   3.7702  50.683   3.7702  0.54   3.35   2.39  -0.78  7.243820       3.577772 
1 1 1 10  14 12 o 216.799 3.5651 211.118 110.400 110.400 509.741  21.810  435.291  21.810  -0.94  2.52   0.39  0.34   17.17015       7.130213 
1 1 1 10  14 13 o 152.297 3.1487 147.789 348.500 348.500 222.585  13.554  242.868  13.554  0.60   -0.12  -0.14 0.06   -6.658920      6.297384 
1 1 1 10  14 14 o 62.340  3.9247 56.177  317.900 317.900 38.704   6.9200  39.372   6.9200  0.05   -0.05  -0.04 0.43   -0.5358810     7.849408 
1 1 1 10  14 15 o 296.693 3.9651 289.460 248.700 248.700 909.812  33.264  859.224  33.264  -0.50  -1.28  0.46  -0.42  8.525208       7.930172 
1 1 1 10  14 16 o 154.549 2.6833 150.636 71.500  71.500  217.956  11.692  261.767  11.692  0.05   0.15   0.00  -0.00  -14.17366      5.366503 
1 1 1 10  14 17 o 71.250  3.0106 61.222  296.200 296.200 53.594   6.0610  48.297   6.0610  0.27   -0.56  0.29  0.38   3.717468       6.021250 
1 1 1 10  14 18 o 188.961 3.1872 184.119 140.600 140.600 328.962  16.990  388.713  16.990  -1.68  1.38   -0.07 0.34   -15.81030      6.374428 
1 1 1 10  14 19 f 113.712 2.8969 109.243 164.600 164.600 122.555  9.3062  136.968  9.3062  -0.72  0.20   -0.22 0.13   -6.337349      5.793705 
1 1 1 10  14 20 o 178.899 2.5184 174.390 134.500 134.500 316.506  12.742  325.096  12.742  -0.17  0.17   0.00  0.17   -2.400894      5.036810 
1 1 1 10  14 21 o 275.744 3.3471 268.764 197.400 197.400 763.203  26.105  763.824  26.105  -0.00  -0.00  -0.01 -0.01  -0.1124878     6.694272 
1 1 1 10  14 22 o 24.284  8.1946 15.367  0.0000  0.0000  5.5837   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  14 23 f 73.633  3.7363 66.158  132.500 132.500 56.124   7.7790  53.021   7.7790  -0.10  0.11   0.01  0.11   2.106438       7.472566 
1 1 1 10  14 24 o 93.175  2.9537 89.313  108.800 108.800 90.867   7.7790  83.613   7.7790  -0.17  0.49   0.26  0.20   3.892731       5.907413 
1 1 1 10  14 25 o 195.706 2.8116 190.846 315.700 315.700 373.393  15.558  396.158  15.558  0.64   -0.63  -0.01 0.44   -5.815964      5.623148 
1 1 1 10  14 26 o 65.573  5.6769 60.327  0.0000  0.0000  43.429   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  14 27 o 139.193 3.0793 135.607 149.100 149.100 198.198  12.122  191.946  12.122  -0.16  0.09   -0.06 0.12   2.245728       6.158570 
1 1 1 10  14 28 o 151.593 2.8385 147.928 264.300 264.300 234.612  12.170  227.978  12.170  -0.04  -0.35  0.48  -0.10  2.187988       5.676986 
1 1 1 10  14 29 o 46.928  7.2714 42.047  0.0000  0.0000  22.526   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  14 30 o 33.204  9.2762 24.486  0.0000  0.0000  11.836   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  14 31 o 80.058  5.4545 77.094  0.0000  0.0000  65.048   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  14 32 o 55.617  10.019 49.129  0.0000  0.0000  33.645   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  14 33 o 73.137  9.2007 65.637  0.0000  0.0000  56.410   13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  14 34 o 119.943 7.4008 116.906 0.0000  0.0000  149.186  17.753  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  14 35 o 101.344 9.0180 98.777  0.0000  0.0000  109.049  18.278  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  14 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  14 37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  15 0  o 243.933 2.6295 237.792 229.600 229.600 615.211  18.135  577.605  18.135  -0.33  -0.39  0.01  -0.07  7.708359       5.258941 
1 1 1 10  15 1  f 235.423 2.5306 229.576 130.700 130.700 541.286  16.847  569.492  16.847  -0.67  0.79   0.07  0.44   -5.990265      5.061199 
1 1 1 10  15 2  o 128.165 1.8189 124.040 267.500 267.500 173.763  6.5859  155.342  6.5859  -0.06  -1.38  0.43  -0.04  7.186653       3.637856 
1 1 1 10  15 3  o 333.324 3.9862 324.809 306.600 306.600 1160.98  37.559  1072.50  37.559  0.78   -1.05  0.07  0.22   13.27240       7.972390 
1 1 1 10  15 4  o 66.675  1.8222 58.077  136.600 136.600 43.763   3.4361  45.242   3.4361  -0.09  0.08   -0.01 0.14   -1.109444      3.644482 
1 1 1 10  15 5  o 343.744 3.9229 335.020 345.200 345.200 1156.88  38.132  1217.44  38.132  0.46   -0.12  -0.06 0.03   -8.809143      7.845863 
1 1 1 10  15 6  o 74.071  1.9746 63.692  14.900  14.900  63.187   4.1043  47.247   4.1043  2.73   0.73   -0.73 -0.42  10.75980       3.949215 
1 1 1 10  15 7  o 165.916 2.2587 161.577 128.900 128.900 285.390  10.595  266.157  10.595  -0.70  0.87   0.11  0.49   5.795959       4.517384 
1 1 1 10  15 8  f 258.223 2.9757 251.661 212.200 212.200 636.687  21.714  701.114  21.714  -1.73  -1.09  -0.20 -0.42  -12.47516      5.951399 
1 1 1 10  15 9  o 208.228 2.8374 203.021 286.000 286.000 419.686  16.703  449.799  16.703  0.28   -0.97  0.27  0.17   -7.231003      5.674768 
1 1 1 10  15 10 o 91.297  2.9962 87.088  153.600 153.600 87.287   7.7313  79.938   7.7313  -0.60  0.30   -0.29 0.38   4.025032       5.992327 
1 1 1 10  15 11 o 128.479 3.2914 124.032 282.100 282.100 152.431  11.931  179.299  11.931  0.05   -0.22  0.01  0.00   -10.45641      6.582759 
1 1 1 10  15 12 o 169.424 4.0553 164.732 5.6000  5.6000  278.136  19.424  298.991  19.424  1.19   0.12   -0.92 -0.18  -6.154785      8.110649 
1 1 1 10  15 13 o 141.243 4.5362 137.199 114.500 114.500 166.032  17.897  238.859  17.897  -1.03  2.25   0.17  0.20   -25.78075      9.072366 
1 1 1 10  15 14 o 133.411 3.3063 130.188 82.600  82.600  167.082  12.456  190.514  12.456  0.14   1.06   0.28  -0.07  -8.782074      6.612662 
1 1 1 10  15 15 o 186.330 3.5150 181.518 129.400 129.400 307.439  18.421  392.244  18.421  -2.33  2.84   0.12  0.58   -22.75682      7.030031 
1 1 1 10  15 16 o 48.518  4.0611 39.407  162.200 162.200 14.604   5.0110  35.602   5.0110  -3.17  1.02   -0.50 0.35   -22.11005      8.122207 
1 1 1 10  15 17 f 263.228 3.4697 256.580 214.200 214.200 670.094  25.819  722.208  25.819  -0.40  -0.27  -0.02 -0.05  -9.899139      6.939345 
1 1 1 10  15 18 o 121.140 2.9258 116.272 224.300 224.300 143.363  10.022  151.142  10.022  -0.29  -0.28  -0.01 -0.29  -3.210770      5.851537 
1 1 1 10  15 19 o 89.365  2.7189 85.520  297.400 297.400 65.430   6.7768  96.259   6.7768  1.51   -2.90  0.37  0.52   -17.24933      5.437763 
1 1 1 10  15 20 o 41.496  4.3925 33.866  138.100 138.100 17.801   5.1542  16.942   5.1542  -0.08  0.07   -0.03 0.28   1.035088       8.785082 
1 1 1 10  15 21 o 138.695 2.5210 134.719 328.400 328.400 182.783  9.8789  203.448  9.8789  0.79   -0.48  -0.12 0.23   -7.449600      5.041974 
1 1 1 10  15 22 o 118.975 2.6548 115.975 189.900 189.900 149.710  8.9244  134.677  8.9244  -0.67  -0.12  -0.19 -0.07  6.317741       5.309669 
1 1 1 10  15 23 o 49.111  4.2149 34.564  244.600 244.600 27.394   5.8223  21.524   5.8223  -0.15  -0.31  0.06  -0.07  5.976307       8.429771 
1 1 1 10  15 24 o 148.455 2.9274 144.637 298.500 298.500 238.859  12.265  205.118  12.265  0.44   -0.82  0.07  0.11   11.36401       5.854836 
1 1 1 10  15 25 o 115.095 4.2087 111.263 0.0000  0.0000  133.341  9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  15 26 o 107.964 2.7979 105.256 163.700 163.700 93.778   8.3994  143.459  8.3994  -2.06  0.60   -0.13 0.08   -23.00809      5.595879 
1 1 1 10  15 27 o 65.843  5.6173 60.830  0.0000  0.0000  43.954   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  15 28 o 90.590  4.6360 87.510  0.0000  0.0000  82.944   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  15 29 f 81.079  5.6507 79.026  0.0000  0.0000  66.814   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  15 30 o 67.265  7.2013 63.064  0.0000  0.0000  46.674   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  15 31 o 46.328  9.3928 42.205  0.0000  0.0000  23.385   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  15 32 o 75.520  8.7523 71.107  0.0000  0.0000  59.989   13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  15 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  15 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  15 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  16 0  o 249.828 2.7761 243.742 109.700 109.700 616.166  19.615  635.017  19.615  -0.23  0.65   0.42  0.34   -3.772781      5.552138 
1 1 1 10  16 1  o 140.278 1.6361 135.378 19.300  19.300  201.205  6.4905  192.710  6.4905  0.33   0.12   -0.12 -0.09  3.027863       3.272260 
1 1 1 10  16 2  o 164.755 2.2241 161.031 41.400  41.400  284.340  10.356  259.619  10.356  1.44   1.27   -0.11 -0.86  7.502365       4.448170 
1 1 1 10  16 3  f 50.237  2.0548 41.889  232.000 232.000 23.098   2.9112  27.537   2.9112  -0.51  -0.65  0.10  -0.42  -4.417431      4.109523 
1 1 1 10  16 4  o 73.247  2.0309 69.486  79.000  79.000  74.640   4.0088  36.223   4.0088  1.84   9.45   1.56  -0.63  26.22492       4.061704 
1 1 1 10  16 5  o 91.778  1.6920 86.585  160.100 160.100 87.001   4.3906  81.656   4.3906  -0.24  0.09   -0.06 0.05   2.911964       3.384043 
1 1 1 10  16 6  o 303.002 3.6177 295.270 341.000 341.000 874.782  30.973  970.374  30.973  1.42   -0.49  -0.15 0.12   -15.77405      7.235413 
1 1 1 10  16 7  o 120.914 2.1093 114.724 9.5000  9.5000  138.877  7.2063  154.149  7.2063  0.88   0.15   -0.24 -0.08  -6.315094      4.218584 
1 1 1 10  16 8  o 83.134  4.1543 77.530  237.800 237.800 80.129   9.6880  59.607   9.6880  -1.02  -1.63  0.27  -0.56  12.34229       8.308665 
1 1 1 10  16 9  o 119.307 4.0472 114.866 70.600  70.600  158.348  13.601  128.569  13.601  0.14   0.39   0.02  -0.02  12.48033       8.094395 
1 1 1 10  16 10 o 218.839 4.1637 213.150 264.800 264.800 486.881  25.771  476.430  25.771  -0.03  -0.30  0.43  -0.08  2.387970       8.327441 
1 1 1 10  16 11 o 19.014  4.8723 5.1182  0.0000  0.0000  3.7702   1.8612  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  16 12 f 248.069 6.6757 241.786 0.0000  0.0000  620.365  33.121  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  16 13 o 122.761 6.9976 119.541 0.0000  0.0000  152.049  17.181  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  16 14 o 98.695  5.0498 93.734  245.600 245.600 79.890   13.888  118.738  13.888  -0.53  -1.18  0.10  -0.12  -19.68051      10.09966 
1 1 1 10  16 15 o 102.735 4.2562 92.144  40.900  40.900  85.569   12.170  129.332  12.170  0.41   0.36   -0.00 -0.02  -21.29897      8.512497 
1 1 1 10  16 16 o 174.400 3.7571 169.751 261.300 261.300 277.563  18.469  335.930  18.469  -0.36  -2.38  0.48  -0.15  -16.73351      7.514256 
1 1 1 10  16 17 o 162.645 3.3945 158.395 309.900 309.900 224.828  15.463  310.588  15.463  1.99   -2.38  0.05  0.30   -26.36426      6.789087 
1 1 1 10  16 18 o 199.030 2.6472 194.003 295.500 295.500 357.596  14.842  439.682  14.842  0.56   -1.18  0.04  0.05   -20.62137      5.294358 
1 1 1 10  16 19 o 124.585 2.7092 121.248 159.600 159.600 159.446  9.5448  152.288  9.5448  -0.26  0.10   -0.12 0.10   2.872993       5.418450 
1 1 1 10  16 20 o 56.528  3.0907 51.803  71.700  71.700  26.057   4.8679  38.847   4.8679  0.47   1.43   0.28  -0.21  -11.31303      6.181491 
1 1 1 10  16 21 o 172.034 2.7087 167.772 268.400 268.400 309.682  13.172  285.438  13.172  -0.03  -0.91  0.29  -0.02  7.046234       5.417390 
1 1 1 10  16 22 o 112.646 2.8930 108.505 99.100  99.100  112.247  9.1630  144.079  9.1630  -0.24  1.51   0.21  0.07   -14.12923      5.785924 
1 1 1 10  16 23 o 130.428 3.0939 127.044 318.400 318.400 210.129  11.215  136.634  11.215  2.13   -1.89  -0.02 0.20   28.17467       6.187792 
1 1 1 10  16 24 o 77.165  3.9273 73.188  0.0000  0.0000  59.941   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  16 25 o 110.268 3.2440 107.529 236.100 236.100 109.527  10.070  136.825  10.070  -0.78  -1.16  0.09  -0.22  -12.37810      6.487967 
1 1 1 10  16 26 o 146.270 3.0254 142.611 91.200  91.200  227.214  12.504  204.832  12.504  -0.01  0.57   0.10  0.00   7.651108       6.050807 
1 1 1 10  16 27 o 32.706  8.8373 25.617  0.0000  0.0000  11.549   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  16 28 o 85.607  6.7733 81.485  0.0000  0.0000  75.356   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  16 29 o 85.537  9.5407 82.009  0.0000  0.0000  77.647   16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  16 30 o 110.646 7.0737 107.338 0.0000  0.0000  126.564  15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  16 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  16 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  16 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  17 0  o 240.306 2.5865 234.081 53.400  53.400  637.880  17.515  522.722  17.515  2.50   3.37   0.15  -0.50  23.96074       5.173017 
1 1 1 10  17 1  o 176.168 2.1529 171.449 40.800  40.800  341.466  10.690  281.715  10.690  2.95   2.55   -0.12 -0.78  16.95839       4.305795 
1 1 1 10  17 2  o 131.204 2.3417 125.217 304.400 304.400 166.223  8.6858  178.870  8.6858  0.22   -0.33  0.04  0.10   -4.819534      4.683453 
1 1 1 10  17 3  o 149.573 2.0422 145.792 275.600 275.600 219.053  8.6381  229.123  8.6381  0.02   -0.22  0.06  0.01   -3.366165      4.084414 
1 1 1 10  17 4  o 231.751 2.9464 226.050 211.400 211.400 575.600  19.281  503.155  19.281  -1.90  -1.16  -0.18 -0.34  15.62997       5.892825 
1 1 1 10  17 5  o 64.946  1.9291 60.415  19.400  19.400  38.322   3.5316  46.340   3.5316  1.28   0.45   -0.53 -0.43  -6.172585      3.858122 
1 1 1 10  17 6  o 90.992  2.0467 85.306  282.000 282.000 91.010   5.2496  75.213   5.2496  0.42   -1.96  0.70  0.31   8.680244       4.093496 
1 1 1 10  17 7  o 113.541 4.1908 98.611  58.600  58.600  128.998  13.458  130.573  13.458  0.03   0.04   0.06  -0.12  -0.6935425     8.381531 
1 1 1 10  17 8  o 59.433  9.6760 54.958  0.0000  0.0000  35.984   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  17 9  o 219.746 8.5243 214.180 0.0000  0.0000  490.174  37.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  17 10 o 78.998  7.6119 75.579  0.0000  0.0000  63.187   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  17 11 o 191.063 7.3686 186.225 0.0000  0.0000  369.528  28.157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  17 12 o 289.825 7.6569 282.490 0.0000  0.0000  851.779  44.383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  17 13 o 130.845 7.2765 127.531 0.0000  0.0000  173.525  19.042  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  17 14 o 191.108 7.2045 186.271 0.0000  0.0000  370.339  27.537  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  17 15 o 206.630 6.7442 201.398 0.0000  0.0000  432.428  27.871  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  17 16 o 39.404  8.9781 28.031  0.0000  0.0000  16.513   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  17 17 o 59.062  7.0299 52.223  0.0000  0.0000  35.459   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  17 18 o 96.198  3.6835 89.227  308.800 308.800 94.160   10.022  92.728   10.022  0.05   -0.06  0.05  0.23   0.7441559      7.366951 
1 1 1 10  17 19 o 117.734 3.6166 114.754 256.100 256.100 148.613  12.026  131.671  12.026  -0.02  -0.09  0.00  -0.00  7.195030       7.233175 
1 1 1 10  17 20 o 53.455  3.1480 45.793  245.400 245.400 38.609   4.5815  20.426   4.5815  -0.42  -0.92  0.05  -0.05  17.00774       6.296043 
1 1 1 10  17 21 o 21.424  4.0460 14.578  0.0000  0.0000  4.7724   1.6703  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  17 22 o 70.222  3.3295 67.015  326.900 326.900 44.813   6.5859  55.121   6.5859  0.23   -0.15  -0.01 0.02   -7.339874      6.658998 
1 1 1 10  17 23 o 59.310  4.6670 51.371  0.0000  0.0000  35.554   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  17 24 o 59.553  5.6096 50.056  0.0000  0.0000  36.079   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  17 25 o 41.825  10.549 37.290  0.0000  0.0000  19.376   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  17 26 o 86.058  5.4069 83.098  0.0000  0.0000  75.452   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  17 27 o 22.065  10.214 6.4651  0.0000  0.0000  -7.3018  10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  17 28 o 48.762  13.223 44.711  0.0000  0.0000  27.632   13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  17 29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  17 30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  17 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  18 0  o 201.503 2.3562 196.318 106.000 106.000 382.795  13.410  432.189  13.410  -0.53  1.83   0.32  0.20   -12.25647      4.712477 
1 1 1 10  18 1  f 66.470  1.8522 59.699  193.400 193.400 52.974   3.4361  36.318   3.4361  -0.74  -0.18  -0.05 -0.02  12.52880       3.704474 
1 1 1 10  18 2  o 124.665 1.9763 121.347 288.500 288.500 158.683  6.9677  152.765  6.9677  0.09   -0.26  0.15  0.11   2.373474       3.952669 
1 1 1 10  18 3  o 59.316  2.0207 55.144  81.000  81.000  33.932   3.3884  36.604   3.3884  0.05   0.29   0.24  -0.08  -2.252792      4.041494 
1 1 1 10  18 4  o 79.280  1.9892 74.720  2.6000  2.6000  70.441   4.4383  55.933   4.4383  0.34   0.02   -0.02 -0.00  9.149963       3.978453 
1 1 1 10  18 5  o 48.468  2.4616 42.996  0.0000  0.0000  23.528   2.3862  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  18 6  o 94.856  7.0186 90.964  0.0000  0.0000  91.153   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  18 7  o 118.539 6.6832 114.752 0.0000  0.0000  142.218  15.844  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  18 8  o 32.458  12.506 14.881  0.0000  0.0000  7.6836   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  18 9  o 40.486  12.952 30.271  0.0000  0.0000  16.990   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  18 10 o 112.796 6.6427 108.711 0.0000  0.0000  128.903  14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  18 11 o 143.215 7.3811 139.589 0.0000  0.0000  208.650  21.142  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  18 12 o 171.800 6.4030 167.452 0.0000  0.0000  299.278  22.001  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  18 13 o 102.047 7.8334 99.081  0.0000  0.0000  106.425  15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  18 14 o 27.160  9.8558 16.716  0.0000  0.0000  6.4428   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  18 15 o 89.674  3.5406 86.898  282.600 282.600 85.235   8.9721  77.313   8.9721  0.12   -0.54  0.33  0.15   4.417236       7.081253 
1 1 1 10  18 16 o 85.897  3.5360 81.521  177.400 177.400 73.638   8.5903  75.499   8.5903  -0.11  0.00   -0.22 0.02   -1.083420      7.072013 
1 1 1 10  18 17 o 55.451  7.7029 44.822  0.0000  0.0000  31.546   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  18 18 o 82.024  6.5165 78.314  0.0000  0.0000  68.627   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  18 19 o 123.347 4.6236 120.223 0.0000  0.0000  153.767  11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  18 20 o 63.046  5.7909 59.172  0.0000  0.0000  40.422   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  18 21 o 82.091  6.8600 79.085  0.0000  0.0000  69.248   11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  18 22 o 111.415 7.1962 108.594 0.0000  0.0000  128.091  16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  18 23 o 47.358  12.437 44.613  0.0000  0.0000  25.580   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  18 24 o 51.010  11.501 48.030  0.0000  0.0000  29.303   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  18 25 o 38.716  13.927 30.403  0.0000  0.0000  15.749   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  18 26 o 68.246  11.119 66.013  0.0000  0.0000  51.112   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  18 27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  18 28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  19 0  o 43.154  2.6101 38.411  127.100 127.100 15.606   3.1498  22.096   3.1498  -0.57  0.75   0.07  0.26   -7.520039      5.220261 
1 1 1 10  19 1  o 88.564  1.9885 83.289  337.700 337.700 86.524   4.9633  71.157   4.9633  1.42   -0.58  -0.32 0.31   8.675705       3.977047 
1 1 1 10  19 2  o 77.139  3.7430 72.993  0.0000  0.0000  59.798   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 3  o 164.084 4.1446 159.931 0.0000  0.0000  270.882  13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 4  o 77.556  3.1998 71.432  0.0000  0.0000  60.371   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 5  o 147.282 6.6103 143.553 0.0000  0.0000  220.390  19.471  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 6  o 37.507  12.299 22.993  0.0000  0.0000  14.508   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 7  o 109.679 6.5922 106.243 0.0000  0.0000  122.317  14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 8  o 101.100 9.5353 97.148  0.0000  0.0000  105.948  19.281  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 9  o 93.321  6.9038 90.186  0.0000  0.0000  88.815   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 10 o 191.062 7.1313 186.224 0.0000  0.0000  372.964  27.250  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 11 o 118.153 7.8764 115.110 0.0000  0.0000  143.363  18.612  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 12 o 135.167 4.8724 131.746 0.0000  0.0000  184.645  13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 13 o 115.921 5.2491 112.986 0.0000  0.0000  136.157  12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 14 o 79.080  6.0047 76.786  0.0000  0.0000  63.664   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 15 o 47.492  9.6310 43.079  0.0000  0.0000  24.339   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 16 f 59.769  7.1064 54.647  0.0000  0.0000  36.700   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 17 o 158.239 4.7954 154.231 0.0000  0.0000  253.844  15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 18 o 68.856  5.6487 65.926  0.0000  0.0000  48.344   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 19 f 21.704  10.067 16.766  0.0000  0.0000  -7.5404  10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 20 o 87.776  6.8235 83.264  0.0000  0.0000  79.508   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 21 o 176.034 5.6390 171.576 0.0000  0.0000  316.554  19.853  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 22 o 105.119 7.7180 102.456 0.0000  0.0000  115.349  16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 23 o 31.992  12.906 26.719  0.0000  0.0000  7.5404   12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 24 o 59.480  9.7487 53.673  0.0000  0.0000  38.036   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  19 25 o 105.330 8.2689 99.899  0.0000  0.0000  117.306  17.419  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  20 0  o 30.906  7.2254 23.730  0.0000  0.0000  10.165   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  20 1  o 151.539 4.2988 147.702 0.0000  0.0000  231.653  13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  20 2  o 57.294  3.9566 46.694  0.0000  0.0000  33.073   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  20 3  f 123.663 5.4029 120.531 0.0000  0.0000  155.103  13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  20 4  o 49.160  11.214 45.051  0.0000  0.0000  26.582   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  20 5  f 62.170  9.8258 58.453  0.0000  0.0000  40.518   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  20 6  o 93.863  7.3724 91.328  0.0000  0.0000  90.485   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  20 7  o 62.085  9.6854 57.390  0.0000  0.0000  40.327   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  20 8  o 86.946  7.7943 84.745  0.0000  0.0000  77.886   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  20 9  o 82.004  8.9041 77.878  0.0000  0.0000  70.059   14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  20 10 o 56.535  6.3312 54.067  0.0000  0.0000  32.691   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  20 11 f 131.050 5.1530 127.730 0.0000  0.0000  174.479  13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  20 12 o 26.503  10.245 14.393  0.0000  0.0000  5.3451   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  20 13 o 100.221 5.0476 97.683  0.0000  0.0000  102.034  10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  20 14 o 69.974  6.1042 66.497  0.0000  0.0000  50.158   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  20 15 o 20.572  9.2507 16.511  0.0000  0.0000  -2.9589  7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  20 16 o 41.350  10.709 34.972  0.0000  0.0000  19.090   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  20 17 o 65.703  8.0263 61.905  0.0000  0.0000  45.099   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  20 18 o 49.352  11.058 46.056  0.0000  0.0000  27.489   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  20 19 o 49.258  10.668 39.232  0.0000  0.0000  27.298   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  20 20 o 64.332  8.8650 60.188  0.0000  0.0000  43.954   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  20 21 o 110.595 7.6163 107.795 0.0000  0.0000  128.139  16.847  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  21 0  o 98.077  4.5010 95.593  0.0000  0.0000  97.405   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  21 1  o 65.670  8.8660 59.191  0.0000  0.0000  45.242   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  21 2  o 91.468  5.7915 88.845  0.0000  0.0000  85.426   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  21 3  o 33.846  13.001 27.683  0.0000  0.0000  9.9266   12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  21 4  o 32.982  13.101 26.312  0.0000  0.0000  8.2563   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  21 5  o 133.186 6.5036 129.813 0.0000  0.0000  182.354  17.324  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  21 6  o 69.288  8.2997 65.599  0.0000  0.0000  50.253   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  21 7  o 60.323  5.6171 57.733  0.0000  0.0000  37.177   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  21 8  o 54.926  8.0371 50.022  0.0000  0.0000  31.498   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  21 9  o 126.177 5.1629 122.982 0.0000  0.0000  162.071  13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  21 10 o 146.134 5.1926 142.434 0.0000  0.0000  217.479  15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  21 11 f 74.010  6.0936 71.390  0.0000  0.0000  56.219   9.0199  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  21 12 o 62.861  7.3643 58.206  0.0000  0.0000  41.138   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  21 13 o 39.010  11.132 34.774  0.0000  0.0000  17.228   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  21 14 o 64.705  8.6295 62.073  0.0000  0.0000  44.336   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  21 15 o 57.208  9.1347 52.978  0.0000  0.0000  34.886   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  21 16 o 35.855  11.734 29.469  0.0000  0.0000  14.222   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  21 17 o 41.963  12.845 35.106  0.0000  0.0000  20.617   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  22 0  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  22 1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  22 2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 10  22 3  o 68.526  8.3224 64.378  0.0000  0.0000  49.538   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  22 4  o 38.198  12.010 23.425  0.0000  0.0000  16.465   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  22 5  o 34.555  13.408 21.376  0.0000  0.0000  10.833   13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  22 6  o 80.571  9.6844 77.014  0.0000  0.0000  69.725   15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  22 7  o 32.190  12.646 23.815  0.0000  0.0000  8.6858   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  22 8  o 33.995  12.634 27.236  0.0000  0.0000  11.406   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  22 9  o 66.069  9.2098 62.648  0.0000  0.0000  46.722   12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 10  22 10 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  0  0  o 135.854 3.3065 98.423  0.0000  0.0000  184.931  8.9721  184.931  8.9721  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  1  o 244.344 6.6712 244.344 0.0000  0.0000  598.890  32.548  598.890  32.548  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  2  o 323.254 8.5466 323.254 0.0000  0.0000  1048.55  55.169  1048.55  55.169  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  3  o 365.361 9.4318 365.359 0.0000  0.0000  1339.66  68.818  1339.66  68.818  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  4  o 238.942 6.6625 238.914 0.0000  0.0000  572.689  31.784  572.689  31.784  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  5  o 147.684 4.2897 83.441  0.0000  0.0000  218.719  12.647  218.719  12.647  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  6  o 108.367 4.3086 94.901  0.0000  0.0000  118.022  9.3062  118.022  9.3062  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  7  o 227.439 5.0731 226.848 0.0000  0.0000  518.236  23.051  518.236  23.051  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  8  o 739.824 18.339 739.824 0.0000  0.0000  5506.64  270.977 5506.64  270.977 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  9  o 134.098 3.4572 8.3340  0.0000  0.0000  180.206  9.2585  180.206  9.2585  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  10 o 87.417  4.6130 79.620  0.0000  0.0000  77.074   8.0176  77.074   8.0176  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  11 o 904.072 18.326 904.072 0.0000  0.0000  8218.47  331.062 8218.47  331.062 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  12 o 316.362 6.1676 316.362 0.0000  0.0000  1002.49  38.991  1002.49  38.991  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  13 o 505.531 9.3058 505.531 0.0000  0.0000  2561.26  94.016  2561.26  94.016  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  14 o 1262.77 21.946 1262.77 0.0000  0.0000  16067.22 553.886 16067.22 553.886 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  15 o 367.401 7.0136 367.401 0.0000  0.0000  1352.21  51.494  1352.21  51.494  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  16 o 544.417 10.089 544.417 0.0000  0.0000  2971.35  109.765 2971.35  109.765 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  17 o 35.620  7.5424 11.837  0.0000  0.0000  14.269   4.7247  14.269   4.7247  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  18 o 160.878 4.3380 154.657 0.0000  0.0000  259.476  13.935  259.476  13.935  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  19 o 154.359 4.4293 154.335 0.0000  0.0000  238.954  13.649  238.954  13.649  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  20 f 368.487 7.0578 368.487 0.0000  0.0000  1360.85  51.972  1360.85  51.972  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  21 o 374.601 7.0891 374.601 0.0000  0.0000  1406.67  53.069  1406.67  53.069  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  22 o 371.338 8.4857 371.338 0.0000  0.0000  1383.95  62.948  1383.95  62.948  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  23 f 260.138 6.5679 260.138 0.0000  0.0000  679.066  34.123  679.066  34.123  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  24 o 246.460 7.0223 246.460 0.0000  0.0000  610.057  34.552  610.057  34.552  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  25 o 185.858 6.4234 185.542 0.0000  0.0000  347.288  23.814  347.288  23.814  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  26 o 214.928 5.8048 214.928 0.0000  0.0000  463.783  24.912  463.783  24.912  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  27 o 196.779 6.7108 196.779 0.0000  0.0000  389.524  26.344  389.524  26.344  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  28 o 58.895  13.202 25.009  0.0000  0.0000  39.754   13.554  39.754   13.554  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  29 o 437.425 8.2328 437.425 0.0000  0.0000  1924.14  71.968  1924.14  71.968  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  30 o 154.347 4.9740 154.347 0.0000  0.0000  239.384  15.319  239.384  15.319  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  31 f 317.968 6.9491 317.968 0.0000  0.0000  1016.09  44.145  1016.09  44.145  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  32 o 137.199 4.9886 137.199 0.0000  0.0000  189.321  13.649  189.321  13.649  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  33 o 22.142  13.429 5.5996  0.0000  0.0000  5.0588   10.786  5.0588   10.786  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  34 o 17.729  12.022 5.7740  0.0000  0.0000  -5.0110  12.217  -5.0110  12.217  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  35 o 323.440 9.0977 323.440 0.0000  0.0000  1056.47  58.748  1056.47  58.748  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  36 o 51.691  16.677 47.355  0.0000  0.0000  34.457   15.176  34.457   15.176  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  37 o 37.825  18.569 36.800  0.0000  0.0000  21.953   16.560  21.953   16.560  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  38 o 115.779 8.0548 115.778 0.0000  0.0000  137.159  18.469  137.159  18.469  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  39 o 148.783 6.3277 148.783 0.0000  0.0000  224.017  18.756  224.017  18.756  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  40 o 42.088  19.413 41.414  0.0000  0.0000  27.441   17.849  27.441   17.849  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  41 o 114.638 10.055 114.638 0.0000  0.0000  137.255  22.717  137.255  22.717  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 11  0  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  0  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  0  47 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  1  0  o 257.808 3.4584 246.414 63.400  63.400  634.921  25.198  696.294  25.198  1.31   2.62   0.86  -1.15  -11.90291      6.916838 
1 1 1 11  1  1  o 393.018 6.3241 383.209 103.000 103.000 1533.85  70.298  1564.73  70.298  -0.06  0.27   0.24  0.12   -3.928253      12.64820 
1 1 1 11  1  2  o 211.079 2.9848 203.502 165.400 165.400 491.367  17.753  402.505  17.753  -3.87  1.01   -0.65 0.36   21.04950       5.969535 
1 1 1 11  1  3  f 233.945 3.2289 221.952 62.200  62.200  583.284  21.333  513.225  21.333  1.18   2.23   0.36  -0.52  14.97339       6.457789 
1 1 1 11  1  4  o 313.052 4.0941 304.450 268.200 268.200 937.110  36.223  1026.07  36.223  -0.09  -2.97  1.24  -0.08  -14.20813      8.188105 
1 1 1 11  1  5  o 427.132 5.4316 415.737 108.100 108.100 1942.46  65.525  1716.44  65.525  -1.10  3.36   0.59  0.43   26.45801       10.86316 
1 1 1 11  1  6  o 224.260 3.0641 210.309 75.000  75.000  549.829  19.376  458.628  19.376  1.12   4.18   0.83  -0.48  20.33366       6.128236 
1 1 1 11  1  7  o 134.685 2.0191 116.114 341.600 341.600 171.950  7.6836  191.183  7.6836  1.64   -0.55  -0.74 0.56   -7.139954      4.038201 
1 1 1 11  1  8  o 336.847 3.5769 328.319 120.700 120.700 1114.93  34.075  1156.02  34.075  -0.08  0.13   0.01  0.01   -6.099274      7.153873 
1 1 1 11  1  9  o 567.058 5.8571 552.894 128.000 128.000 3146.16  93.921  3296.49  93.921  -0.65  0.83   0.07  0.28   -13.25531      11.71411 
1 1 1 11  1  10 o 720.831 8.2489 702.627 97.000  97.000  5191.52  168.180 5235.38  168.180 -0.01  0.11   0.11  0.03   -3.042236      16.49788 
1 1 1 11  1  11 o 321.031 3.4375 314.738 332.800 332.800 1043.30  31.212  1019.24  31.212  1.02   -0.52  -1.27 1.78   3.746216       6.875046 
1 1 1 11  1  12 o 212.356 3.2918 202.696 61.200  61.200  398.019  19.662  507.737  19.662  1.34   2.43   0.15  -0.24  -25.83342      6.583651 
1 1 1 11  1  13 o 456.709 4.1828 445.184 103.400 103.400 2044.64  54.024  2131.50  54.024  -0.09  0.40   0.05  0.03   -9.509094      8.365664 
1 1 1 11  1  14 o 485.397 4.4078 473.207 15.800  15.800  2343.16  60.514  2374.18  60.514  0.25   0.07   -0.19 -0.12  -3.195404      8.815606 
1 1 1 11  1  15 o 511.425 4.5993 497.560 170.700 170.700 2738.41  66.480  2501.41  66.480  -4.00  0.65   -1.01 0.34   23.17032       9.198699 
1 1 1 11  1  16 o 255.243 2.6394 244.111 28.900  28.900  679.782  19.042  624.326  19.042  0.45   0.25   -0.02 -0.04  10.86327       5.278821 
1 1 1 11  1  17 o 213.603 2.3402 202.536 140.000 140.000 506.257  14.079  409.186  14.079  -3.42  2.87   -0.13 0.72   22.72226       4.680383 
1 1 1 11  1  18 o 334.309 3.2796 325.699 11.000  11.000  1183.70  30.973  1055.28  30.973  3.45   0.67   -0.76 -0.30  19.20755       6.559282 
1 1 1 11  1  19 o 160.864 2.1229 152.503 44.200  44.200  277.945  9.6403  240.482  9.6403  1.42   1.38   -0.02 -0.53  11.64441       4.245880 
1 1 1 11  1  20 o 70.770  2.2651 57.773  186.100 186.100 49.442   4.5338  50.778   4.5338  -0.09  -0.01  -0.15 -0.03  -0.9440918     4.530272 
1 1 1 11  1  21 o 290.277 2.9010 282.987 200.500 200.500 825.483  23.814  861.467  23.814  -0.49  -0.18  -0.09 -0.07  -6.198212      5.802091 
1 1 1 11  1  22 o 56.874  4.5562 20.193  20.300  20.300  22.335   7.0154  44.383   7.0154  1.30   0.48   -0.11 -0.09  -19.38351      9.112480 
1 1 1 11  1  23 o 157.539 2.5521 142.692 224.800 224.800 262.626  11.358  234.612  11.358  -0.72  -0.71  -0.00 -0.18  8.891159       5.104239 
1 1 1 11  1  24 o 116.663 2.5656 110.244 60.200  60.200  125.992  8.4472  146.895  8.4472  0.32   0.56   0.04  -0.06  -8.958733      5.131232 
1 1 1 11  1  25 o 271.108 3.3739 264.123 259.100 259.100 752.895  25.866  720.252  25.866  -0.11  -0.56  0.16  -0.06  6.020325       6.747753 
1 1 1 11  1  26 o 29.099  10.106 5.9873  0.0000  0.0000  7.6836   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  1  27 o 41.083  5.7899 23.775  117.200 117.200 13.792   6.5859  21.189   6.5859  -0.19  0.37   0.04  0.06   -9.637646      11.57972 
1 1 1 11  1  28 o 87.681  3.9260 56.877  357.300 357.300 76.072   9.7357  78.267   9.7357  0.09   -0.00  -0.11 0.01   -1.251869      7.852013 
1 1 1 11  1  29 o 234.236 2.6801 228.282 328.900 328.900 560.949  17.753  538.614  17.753  0.24   -0.15  -0.03 0.05   4.767609       5.360190 
1 1 1 11  1  30 o 85.519  3.2161 79.273  340.000 340.000 72.684   7.7790  74.020   7.7790  0.12   -0.04  -0.39 0.33   -0.7812653     6.432209 
1 1 1 11  1  31 o 197.956 2.7043 192.990 44.100  44.100  411.763  15.129  374.109  15.129  0.68   0.66   -0.00 -0.16  9.510788       5.408664 
1 1 1 11  1  32 o 134.112 3.0078 125.233 260.200 260.200 175.386  11.406  185.360  11.406  -0.06  -0.33  0.13  -0.05  -3.718628      6.015570 
1 1 1 11  1  33 o 67.427  4.3954 58.512  64.400  64.400  50.349   8.3517  41.329   8.3517  0.18   0.37   0.07  -0.08  6.688637       8.790873 
1 1 1 11  1  34 f 52.892  7.9402 45.191  0.0000  0.0000  28.253   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  1  35 o 181.129 3.5496 176.505 347.300 347.300 323.856  18.183  335.357  18.183  0.17   -0.04  -0.06 0.03   -3.174957      7.099189 
1 1 1 11  1  36 o 92.669  4.4292 87.387  133.800 133.800 82.038   11.597  91.201   11.597  -0.21  0.22   0.00  0.12   -4.943977      8.858496 
1 1 1 11  1  37 o 43.377  11.677 38.816  0.0000  0.0000  20.092   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  1  38 o 98.094  6.7869 94.350  0.0000  0.0000  97.453   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  1  39 o 76.283  8.9464 71.929  0.0000  0.0000  59.751   13.649  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  1  40 o 35.336  13.247 28.395  0.0000  0.0000  10.738   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  1  41 o 42.187  14.217 29.485  0.0000  0.0000  18.756   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  1  42 o 42.058  15.406 28.295  0.0000  0.0000  17.562   16.942  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  1  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  1  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  2  0  o 210.262 4.3257 201.204 75.900  75.900  449.179  25.723  436.198  25.723  0.03   0.11   0.04  -0.02  3.086853       8.651401 
1 1 1 11  2  1  o 188.510 3.9338 176.090 165.200 165.200 375.493  20.951  336.503  20.951  -1.83  0.48   -0.79 0.45   10.34178       7.867603 
1 1 1 11  2  2  o 253.172 3.5051 243.071 296.100 296.100 598.365  25.055  686.081  25.055  0.63   -1.29  0.10  0.13   -17.32358      7.010185 
1 1 1 11  2  3  o 595.053 9.3520 579.986 60.800  60.800  3525.90  157.394 3595.05  157.394 0.02   0.03   0.00  -0.00  -5.810608      18.70394 
1 1 1 11  2  4  o 140.072 2.7091 129.472 100.200 100.200 234.468  10.595  161.498  10.595  -0.97  5.40   0.79  0.29   26.04728       5.418296 
1 1 1 11  2  5  o 174.294 2.5286 140.581 199.500 199.500 290.258  12.456  317.842  12.456  -1.83  -0.65  -0.85 -0.68  -7.913223      5.057276 
1 1 1 11  2  6  o 289.061 4.8862 281.742 338.300 338.300 823.431  39.945  849.918  39.945  0.08   -0.03  -0.01 0.01   -4.581543      9.772366 
1 1 1 11  2  7  o 363.108 4.9541 352.438 14.800  14.800  1417.79  50.778  1225.89  50.778  4.34   1.15   -0.91 -0.52  26.42441       9.908111 
1 1 1 11  2  8  o 258.853 2.9195 247.551 259.900 259.900 743.446  21.285  600.989  21.285  -1.85  -10.35 2.77  -1.02  27.51685       5.839089 
1 1 1 11  2  9  o 397.260 4.1499 386.724 347.800 347.800 1599.81  46.626  1559.29  46.626  0.60   -0.13  -0.38 0.17   5.099640       8.299830 
1 1 1 11  2  10 o 124.225 2.1202 113.126 244.200 244.200 176.245  7.3972  133.914  7.3972  -3.45  -7.12  2.16  -2.73  17.03810       4.240437 
1 1 1 11  2  11 o 669.370 7.7034 652.444 25.700  25.700  4491.17  145.845 4497.90  145.845 0.01   0.01   -0.03 -0.03  -0.5026855     15.40671 
1 1 1 11  2  12 o 292.117 3.1465 285.127 322.800 322.800 776.805  25.914  934.390  25.914  4.00   -3.04  -0.22 0.79   -26.97293      6.292964 
1 1 1 11  2  13 o 182.601 2.6098 173.987 3.0000  3.0000  312.450  13.458  355.353  13.458  1.99   0.10   -0.58 -0.06  -11.74802      5.219675 
1 1 1 11  2  14 o 624.910 5.6409 608.736 265.200 265.200 3762.19  99.648  4064.61  99.648  -0.29  -3.45  0.92  -0.16  -24.19769      11.28184 
1 1 1 11  2  15 o 675.896 6.1537 658.807 59.600  59.600  4552.73  117.640 4603.32  117.640 0.06   0.10   0.03  -0.05  -3.742249      12.30736 
1 1 1 11  2  16 o 187.582 2.1723 181.165 200.200 200.200 326.194  11.502  378.738  11.502  -3.74  -1.38  -1.13 -0.96  -14.00563      4.344660 
1 1 1 11  2  17 o 180.041 2.2593 167.024 333.100 333.100 333.639  11.502  315.027  11.502  0.35   -0.18  -0.06 0.09   5.168930       4.518585 
1 1 1 11  2  18 o 564.388 5.1767 549.917 343.200 343.200 3285.33  82.610  3100.73  82.610  1.62   -0.49  -0.36 0.24   16.35376       10.35331 
1 1 1 11  2  19 o 325.828 3.2263 317.809 93.700  93.700  1071.60  29.732  1053.65  29.732  -0.01  0.23   0.16  0.02   2.753601       6.452590 
1 1 1 11  2  20 o 137.247 1.8565 125.501 23.300  23.300  186.315  7.2063  190.562  7.2063  0.06   0.02   -0.01 -0.01  -1.547363      3.712922 
1 1 1 11  2  21 o 240.459 2.5824 226.766 340.100 340.100 571.305  17.562  586.004  17.562  0.34   -0.12  -0.16 0.13   -3.056442      5.164818 
1 1 1 11  2  22 o 254.872 3.3767 247.419 196.700 196.700 662.744  24.339  638.453  24.339  -0.66  -0.20  -0.33 -0.22  4.765442       6.753479 
1 1 1 11  2  23 o 75.791  3.4356 69.565  81.000  81.000  39.993   7.0632  78.267   7.0632  0.63   3.96   0.46  -0.15  -25.25012      6.871164 
1 1 1 11  2  24 o 67.098  7.5722 44.651  234.000 234.000 49.872   14.031  42.427   14.031  -0.17  -0.24  0.04  -0.12  6.485249       15.14440 
1 1 1 11  2  25 o 249.464 3.2939 243.215 306.700 306.700 623.945  23.242  623.229  23.242  0.01   -0.01  0.04  0.14   0.1434631      6.587862 
1 1 1 11  2  26 o 61.517  4.5297 46.535  240.500 240.500 49.776   7.6359  27.823   7.6359  -0.32  -0.57  0.02  -0.03  17.84318       9.059433 
1 1 1 11  2  27 o 36.016  10.411 16.242  0.0000  0.0000  13.410   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  2  28 o 194.584 3.2431 189.709 81.400  81.400  380.552  17.849  378.691  17.849  0.01   0.04   0.10  -0.03  0.4782715      6.486179 
1 1 1 11  2  29 o 107.392 2.4907 101.760 263.400 263.400 104.897  7.5404  126.660  7.5404  -0.26  -2.22  0.69  -0.16  -10.13214      4.981488 
1 1 1 11  2  30 o 260.360 3.2016 253.862 234.400 234.400 672.098  23.576  687.752  23.576  -0.17  -0.24  0.06  -0.17  -3.006134      6.403208 
1 1 1 11  2  31 o 91.725  2.7885 82.172  93.400  93.400  75.977   7.2063  93.110   7.2063  -0.04  0.68   0.09  0.01   -9.339310      5.577009 
1 1 1 11  2  32 o 163.180 2.5858 158.404 33.200  33.200  274.127  11.931  259.571  11.931  0.37   0.24   -0.06 -0.14  4.460068       5.171522 
1 1 1 11  2  33 o 83.658  4.5923 77.937  258.500 258.500 93.157   10.499  50.874   10.499  -0.47  -2.32  0.24  -0.10  25.27152       9.184506 
1 1 1 11  2  34 o 83.374  4.1286 69.609  54.900  54.900  70.488   9.7357  69.295   9.7357  0.01   0.01   0.00  -0.01  0.7155151      8.257181 
1 1 1 11  2  35 o 66.512  6.9242 59.744  0.0000  0.0000  44.622   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  2  36 o 171.965 3.2423 167.635 230.700 230.700 329.821  15.701  265.919  15.701  -0.67  -0.82  0.01  -0.07  18.58011       6.484564 
1 1 1 11  2  37 o 58.533  8.2757 53.534  0.0000  0.0000  34.839   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  2  38 o 112.098 3.7028 108.990 60.500  60.500  125.896  11.740  127.376  11.740  0.02   0.04   0.07  -0.12  -0.6598892     7.405683 
1 1 1 11  2  39 o 75.669  9.7127 70.839  0.0000  0.0000  59.130   14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  2  40 o 34.743  14.445 29.371  0.0000  0.0000  5.2496   16.560  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  2  41 o 34.671  14.867 30.545  0.0000  0.0000  2.4339   18.469  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  2  42 o 79.096  15.794 75.273  0.0000  0.0000  71.968   24.101  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  2  43 o 34.020  15.359 27.952  0.0000  0.0000  -4.6292  22.192  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  2  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  3  0  o 129.846 2.1638 119.281 185.100 185.100 184.263  7.9222  153.719  7.9222  -2.45  -0.22  -0.71 -0.13  11.76144       4.327534 
1 1 1 11  3  1  o 455.755 5.9828 444.219 317.900 317.900 2082.25  77.122  2080.72  77.122  0.00   -0.00  -0.00 0.00   0.1675720      11.96555 
1 1 1 11  3  2  o 243.951 3.4445 233.430 236.500 236.500 594.403  23.767  596.646  23.767  -0.01  -0.02  0.02  -0.05  -0.4597168     6.888907 
1 1 1 11  3  3  o 328.678 4.2623 319.308 19.100  19.100  1175.97  39.516  990.752  39.516  4.97   1.72   -0.82 -0.64  28.17609       8.524698 
1 1 1 11  3  4  o 128.401 2.1570 114.697 13.900  13.900  173.048  7.8267  156.964  7.8267  2.11   0.52   -1.73 -0.91  6.262825       4.314065 
1 1 1 11  3  5  o 235.314 4.0951 227.092 227.600 227.600 541.907  27.250  566.628  27.250  -0.03  -0.03  0.00  -0.00  -5.252808      8.190154 
1 1 1 11  3  6  o 347.219 5.8898 338.263 322.300 322.300 1216.96  57.842  1198.40  57.842  0.11   -0.09  -0.03 0.13   2.673309       11.77961 
1 1 1 11  3  7  o 355.703 4.9856 346.874 26.100  26.100  1257.19  50.158  1276.38  50.158  0.51   0.25   -0.98 -1.26  -2.696777      9.971192 
1 1 1 11  3  8  o 285.719 3.1539 274.757 215.600 215.600 832.069  25.485  801.574  25.485  -0.87  -0.63  -0.28 -0.83  5.336670       6.307862 
1 1 1 11  3  9  o 392.179 4.0701 381.981 221.100 221.100 1544.40  45.147  1534.28  45.147  -0.14  -0.12  -0.08 -0.60  1.289917       8.140133 
1 1 1 11  3  10 o 548.252 5.6732 534.462 343.700 343.700 2941.67  87.955  3080.92  87.955  0.87   -0.25  -0.19 0.12   -12.70026      11.34632 
1 1 1 11  3  11 o 538.485 5.3660 525.182 190.000 190.000 2765.42  81.656  3046.37  81.656  -3.04  -0.54  -0.56 -0.20  -26.08716      10.73201 
1 1 1 11  3  12 o 254.042 3.2482 234.512 267.400 267.400 634.683  23.337  656.922  23.337  -0.03  -0.61  0.47  -0.04  -4.377136      6.496414 
1 1 1 11  3  13 o 474.719 4.8609 462.804 205.400 205.400 2099.10  65.143  2419.61  65.143  -4.18  -1.99  -0.44 -0.54  -33.75839      9.721708 
1 1 1 11  3  14 o 276.154 2.8600 265.753 230.300 230.300 746.786  22.335  779.286  22.335  -0.38  -0.46  0.04  -0.22  -5.884430      5.719944 
1 1 1 11  3  15 o 238.141 2.5225 223.638 298.400 298.400 561.951  16.990  572.737  16.990  0.09   -0.17  0.08  0.12   -2.264542      5.044901 
1 1 1 11  3  16 o 213.083 2.3439 200.378 333.100 333.100 455.288  14.126  453.140  14.126  0.04   -0.02  -0.11 0.15   0.5039368      4.687781 
1 1 1 11  3  17 o 257.237 2.6773 247.467 149.900 149.900 684.506  19.471  640.028  19.471  -0.85  0.49   -0.13 0.23   8.645493       5.354672 
1 1 1 11  3  18 o 220.302 2.3675 210.340 96.100  96.100  470.321  14.747  501.055  14.747  -0.09  0.81   0.26  0.06   -6.975494      4.735061 
1 1 1 11  3  19 o 151.071 2.0439 135.053 326.900 326.900 227.835  8.7335  228.789  8.7335  0.01   -0.01  -0.01 0.02   -0.3159180     4.087830 
1 1 1 11  3  20 o 124.847 1.8975 119.105 46.000  46.000  131.528  6.6336  182.401  6.6336  5.37   5.56   0.05  -1.60  -20.37450      3.794914 
1 1 1 11  3  21 o 276.812 2.8175 266.712 242.300 242.300 794.510  22.049  739.867  22.049  -0.37  -0.71  0.06  -0.08  9.870239       5.634902 
1 1 1 11  3  22 o 103.840 2.6888 68.079  215.600 215.600 117.544  7.8745  98.741   7.8745  -1.65  -1.18  -0.24 -0.70  9.053986       5.377506 
1 1 1 11  3  23 o 46.685  5.3711 22.929  238.200 238.200 34.648   6.4905  12.456   6.4905  -0.24  -0.38  0.01  -0.01  24.21691       10.74220 
1 1 1 11  3  24 o 102.554 3.8020 92.310  39.700  39.700  135.298  10.738  79.270   10.738  2.52   2.09   -0.06 -0.31  27.31624       7.603964 
1 1 1 11  3  25 o 182.935 2.9256 178.402 53.700  53.700  348.911  15.129  321.851  15.129  0.45   0.61   0.05  -0.16  7.395920       5.851281 
1 1 1 11  3  26 o 340.848 3.9963 332.750 226.500 226.500 1130.68  38.513  1201.55  38.513  -1.65  -1.74  0.07  -1.25  -10.39618      7.992579 
1 1 1 11  3  27 o 106.199 3.5439 96.461  50.200  50.200  116.017  10.642  110.243  10.642  0.10   0.12   0.01  -0.07  2.718765       7.087821 
1 1 1 11  3  28 o 51.008  4.8101 44.410  96.700  96.700  28.491   6.9200  23.957   6.9200  -0.04  0.31   0.15  0.04   4.444187       9.620295 
1 1 1 11  3  29 o 45.435  4.5310 34.940  259.300 259.300 21.046   5.8223  20.474   5.8223  -0.01  -0.03  0.06  -0.02  0.6302299      9.061947 
1 1 1 11  3  30 o 264.935 3.0087 258.165 11.600  11.600  669.855  22.526  738.578  22.526  2.13   0.44   -0.45 -0.19  -12.96976      6.017500 
1 1 1 11  3  31 o 218.480 2.8665 212.824 271.700 271.700 495.471  17.706  461.778  17.706  0.03   -0.94  0.25  0.02   7.710831       5.733086 
1 1 1 11  3  32 o 158.876 2.7109 154.779 245.600 245.600 266.205  12.170  240.052  12.170  -0.35  -0.77  0.11  -0.12  8.230560       5.421772 
1 1 1 11  3  33 o 84.335  3.3737 79.564  101.400 101.400 64.475   8.0176  78.649   8.0176  -0.05  0.25   0.02  0.01   -8.403389      6.747453 
1 1 1 11  3  34 o 45.208  10.307 27.504  0.0000  0.0000  21.619   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  3  35 o 157.153 3.3274 153.152 150.600 150.600 301.473  14.556  199.678  14.556  -1.89  1.06   -0.05 0.08   32.38741       6.654723 
1 1 1 11  3  36 o 186.254 3.0631 181.522 289.100 289.100 359.362  16.131  337.457  16.131  0.09   -0.26  0.03  0.03   5.880508       6.126272 
1 1 1 11  3  37 o 176.896 3.4052 172.370 131.800 131.800 315.695  17.038  313.929  17.038  -0.03  0.03   0.01  0.13   0.4991150      6.810419 
1 1 1 11  3  38 o 91.320  7.8129 87.104  0.0000  0.0000  84.901   14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  3  39 o 154.853 5.5320 150.931 0.0000  0.0000  242.438  17.133  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  3  40 o 50.390  14.089 44.993  0.0000  0.0000  28.396   14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  3  41 o 28.180  12.837 16.291  0.0000  0.0000  -7.6359  16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  3  42 o 114.795 10.310 111.666 0.0000  0.0000  139.163  23.671  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  3  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  3  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  3  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  4  0  o 346.744 3.8093 337.827 331.600 331.600 1267.46  37.320  1140.60  37.320  2.34   -1.27  -0.30 0.47   18.29169       7.618578 
1 1 1 11  4  1  o 100.326 2.0518 45.152  281.700 281.700 100.650  5.8223  100.698  5.8223  0.00   -0.00  0.63  0.27   -0.2378845E-01 4.103645 
1 1 1 11  4  2  o 394.664 5.1005 384.615 345.300 345.300 1569.03  56.935  1550.22  56.935  0.11   -0.03  -0.07 0.04   2.382172       10.20097 
1 1 1 11  4  3  o 407.968 6.3693 397.348 261.400 261.400 1676.88  73.495  1658.51  73.495  -0.02  -0.13  0.16  -0.05  2.251892       12.73862 
1 1 1 11  4  4  o 92.364  1.8063 79.848  327.300 327.300 72.684   4.6770  98.980   4.6770  3.60   -2.32  -0.56 1.23   -14.23489      3.612567 
1 1 1 11  4  5  o 571.522 7.4339 557.281 250.600 250.600 3275.97  120.169 3274.30  120.169 -0.00  -0.01  0.21  -0.17  0.1461182      14.86776 
1 1 1 11  4  6  o 340.177 4.5255 330.286 164.700 164.700 1197.40  43.524  1119.99  43.524  -2.04  0.56   -0.96 0.57   11.37769       9.050967 
1 1 1 11  4  7  o 384.615 6.4204 374.723 315.700 315.700 1528.22  69.820  1437.21  69.820  0.45   -0.44  -0.00 0.15   11.83130       12.84090 
1 1 1 11  4  8  o 165.051 2.4040 122.925 236.500 236.500 284.245  11.215  261.003  11.215  -0.46  -0.69  0.09  -0.22  7.040726       4.808049 
1 1 1 11  4  9  o 198.859 2.3602 185.364 4.8000  4.8000  411.620  13.267  379.836  13.267  2.50   0.21   -1.87 -0.31  7.991623       4.720459 
1 1 1 11  4  10 o 335.827 3.5311 327.222 190.300 190.300 1066.92  33.502  1191.96  33.502  -1.76  -0.32  -0.22 -0.08  -18.61630      7.062268 
1 1 1 11  4  11 o 462.971 4.7963 451.063 38.600  38.600  2166.77  62.805  2125.68  62.805  0.39   0.31   -0.10 -0.45  4.437744       9.592671 
1 1 1 11  4  12 o 297.859 3.1886 289.938 260.900 260.900 831.258  26.821  945.987  26.821  -0.72  -4.45  1.23  -0.41  -19.25885      6.377180 
1 1 1 11  4  13 o 376.063 4.7257 366.812 158.600 158.600 1452.48  50.253  1379.94  50.253  -0.81  0.32   -0.22 0.20   9.644745       9.451420 
1 1 1 11  4  14 o 98.218  1.9674 87.984  280.300 280.300 86.142   5.4405  107.427  5.4405  0.35   -1.91  0.53  0.20   -10.83553      3.934759 
1 1 1 11  4  15 o 539.192 4.9569 526.331 28.100  28.100  2899.57  75.595  2924.82  75.595  0.30   0.16   -0.46 -0.69  -2.341125      9.913738 
1 1 1 11  4  16 o 232.870 2.4276 222.776 279.400 279.400 552.359  15.988  532.792  15.988  0.16   -0.97  1.01  0.34   4.201233       4.855199 
1 1 1 11  4  17 o 90.330  1.9804 75.139  40.500  40.500  79.842   5.0588  83.422   5.0588  0.32   0.27   -0.12 -0.77  -1.981239      3.960737 
1 1 1 11  4  18 o 425.987 4.0956 416.128 102.600 102.600 1806.93  49.347  1827.83  49.347  -0.10  0.46   1.00  0.47   -2.453491      8.191292 
1 1 1 11  4  19 o 103.320 1.9149 23.402  283.600 283.600 98.741   5.5837  115.158  5.5837  0.33   -1.36  0.31  0.16   -7.944748      3.829884 
1 1 1 11  4  20 o 338.938 3.3617 330.358 17.300  17.300  1189.05  32.214  1112.07  32.214  0.20   0.06   -0.01 -0.00  11.35590       6.723399 
1 1 1 11  4  21 o 368.072 3.8920 359.227 238.500 238.500 1347.01  40.518  1368.11  40.518  -0.22  -0.37  0.23  -0.46  -2.865479      7.784084 
1 1 1 11  4  22 o 95.337  2.7381 89.713  86.200  86.200  111.770  7.2541  72.350   7.2541  0.33   4.86   0.82  -0.11  20.67400       5.476169 
1 1 1 11  4  23 o 176.618 2.8529 167.186 358.200 358.200 336.121  14.222  289.447  14.222  2.77   -0.09  -0.69 0.04   13.21333       5.705799 
1 1 1 11  4  24 o 247.171 3.3315 240.853 93.200  93.200  620.031  23.289  604.473  23.289  -0.02  0.33   0.21  0.02   3.147232       6.663028 
1 1 1 11  4  25 o 41.469  6.5423 29.518  332.300 332.300 20.044   7.4927  16.083   7.4927  0.16   -0.08  -0.04 0.06   4.678394       13.08464 
1 1 1 11  4  26 o 63.438  3.2963 39.761  192.400 192.400 46.245   5.8701  34.839   5.8701  -0.89  -0.20  -0.17 -0.08  8.989998       6.592576 
1 1 1 11  4  27 o 237.711 3.3858 231.719 331.600 331.600 564.671  22.764  568.680  22.764  0.05   -0.03  -0.04 0.07   -0.8432159     6.771629 
1 1 1 11  4  28 o 70.813  3.8632 64.972  40.700  40.700  48.058   7.7313  52.687   7.7313  0.27   0.24   -0.04 -0.28  -3.268661      7.726354 
1 1 1 11  4  29 o 21.030  8.8356 8.5119  0.0000  0.0000  0.6204   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  4  30 o 162.869 2.4758 158.017 286.900 286.900 294.267  11.358  238.668  11.358  0.64   -2.11  0.20  0.13   17.06847       4.951652 
1 1 1 11  4  31 o 31.532  9.6323 19.709  0.0000  0.0000  10.118   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  4  32 o 203.292 2.9073 198.096 176.400 176.400 395.394  16.703  433.716  16.703  -1.15  0.07   -0.25 0.03   -9.425476      5.814616 
1 1 1 11  4  33 o 64.801  6.2400 59.124  252.400 252.400 68.293   10.070  23.576   10.070  -0.22  -0.68  0.02  -0.01  35.19460       12.48002 
1 1 1 11  4  34 o 91.516  3.8718 86.264  60.000  60.000  84.376   10.022  84.042   10.022  0.01   0.01   0.07  -0.12  0.1825256      7.743628 
1 1 1 11  4  35 o 177.659 2.9908 173.096 116.500 116.500 345.093  14.985  289.638  14.985  -0.65  1.31   0.10  0.13   15.60725       5.981674 
1 1 1 11  4  36 f 91.818  6.3152 84.831  0.0000  0.0000  85.092   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  4  37 o 46.103  12.073 41.376  0.0000  0.0000  22.908   11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  4  38 o 53.333  10.254 48.359  0.0000  0.0000  30.305   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  4  39 o 38.063  13.707 29.897  0.0000  0.0000  13.697   13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  4  40 f 31.185  13.809 25.956  0.0000  0.0000  -2.9589  17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  4  41 o 68.623  16.603 66.055  0.0000  0.0000  55.360   22.573  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  4  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  4  43 o 38.060  15.755 35.314  0.0000  0.0000  9.7357   19.567  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  4  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  4  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  4  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  5  0  o 558.135 5.7138 544.322 196.900 196.900 3140.34  90.199  3100.01  90.199  -0.47  -0.14  -0.68 -0.45  3.612671       11.42751 
1 1 1 11  5  1  o 758.649 11.023 739.439 191.600 191.600 5927.23  236.473 5654.25  236.473 -0.31  -0.06  -0.04 -0.02  17.99127       22.04534 
1 1 1 11  5  2  o 125.263 2.6633 113.263 227.100 227.100 172.857  9.4016  141.836  9.4016  -2.10  -2.26  0.09  -1.17  12.38220       5.326698 
1 1 1 11  5  3  o 229.895 3.3441 222.744 7.4000  7.4000  561.617  21.714  496.999  21.714  2.15   0.28   -0.53 -0.14  14.05388       6.688253 
1 1 1 11  5  4  o 341.434 3.9287 333.328 154.500 154.500 1165.52  37.941  1167.86  37.941  -0.05  0.02   -0.48 0.60   -0.3424683     7.857484 
1 1 1 11  5  5  o 194.654 2.5099 183.968 23.100  23.100  406.418  13.792  352.586  13.792  2.00   0.85   -0.31 -0.32  13.82782       5.019724 
1 1 1 11  5  6  o 274.890 5.3035 266.671 353.000 353.000 872.396  40.900  649.334  40.900  5.91   -0.72  -0.83 0.21   40.57307       10.60708 
1 1 1 11  5  7  o 219.861 3.2015 209.554 333.000 333.000 468.316  19.901  499.242  19.901  0.45   -0.23  -0.07 0.10   -7.032898      6.402910 
1 1 1 11  5  8  o 89.125  1.7446 75.084  44.000  44.000  84.758   4.3906  74.306   4.3906  0.57   0.55   -0.01 -0.30  5.863426       3.489114 
1 1 1 11  5  9  o 86.378  2.1348 65.412  310.700 310.700 68.532   5.2019  80.988   5.2019  0.49   -0.57  0.03  0.19   -7.210190      4.269558 
1 1 1 11  5  10 o 110.000 2.0248 57.062  124.400 124.400 121.410  6.2996  120.646  6.2996  -0.05  0.07   0.42  1.07   0.3470764      4.049528 
1 1 1 11  5  11 o 482.156 4.9598 469.953 199.400 199.400 2274.91  67.625  2381.43  67.625  -0.17  -0.06  -0.01 -0.01  -11.04623      9.919506 
1 1 1 11  5  12 o 222.580 2.5570 214.822 163.600 163.600 520.192  16.083  471.609  16.083  -2.16  0.64   -0.72 0.47   10.91367       5.113976 
1 1 1 11  5  13 o 329.676 3.6671 321.142 255.100 255.100 1134.88  34.170  1041.72  34.170  -0.55  -2.06  0.54  -0.31  14.12860       7.334108 
1 1 1 11  5  14 o 224.536 3.1488 211.733 58.700  58.700  497.953  19.996  511.125  19.996  0.24   0.40   0.28  -0.54  -2.933136      6.297664 
1 1 1 11  5  15 o 207.438 2.5523 198.811 66.800  66.800  379.072  14.890  485.258  14.890  2.34   5.47   0.75  -0.79  -25.59464      5.104690 
1 1 1 11  5  16 o 84.558  2.1136 72.968  315.600 315.600 82.849   5.0110  61.039   5.0110  1.59   -1.56  -0.01 0.54   12.89638       4.227151 
1 1 1 11  5  17 o 228.666 2.4369 222.230 216.400 216.400 499.480  15.749  547.395  15.749  -1.02  -0.75  -0.08 -0.27  -10.47705      4.873895 
1 1 1 11  5  18 o 214.719 2.4478 205.412 32.000  32.000  491.940  14.842  431.712  14.842  3.28   2.05   -0.45 -0.92  14.02478       4.895614 
1 1 1 11  5  19 o 398.514 3.8245 389.533 47.500  47.500  1638.27  43.095  1543.87  43.095  2.37   2.59   0.17  -1.93  11.84378       7.649097 
1 1 1 11  5  20 o 101.626 2.1772 88.274  116.800 116.800 126.039  6.1564  82.897   6.1564  -1.55  3.06   0.19  0.26   21.22617       4.354375 
1 1 1 11  5  21 o 202.657 2.9502 194.891 47.100  47.100  432.428  16.894  390.574  16.894  0.98   1.06   0.02  -0.32  10.32629       5.900478 
1 1 1 11  5  22 o 279.530 3.4588 272.756 23.000  23.000  779.286  27.346  786.445  27.346  0.22   0.09   -0.46 -0.48  -1.280457      6.917559 
1 1 1 11  5  23 o 63.254  3.2012 53.972  220.200 220.200 40.565   5.7269  39.611   5.7269  -0.09  -0.08  -0.08 -0.45  0.7544785      6.402309 
1 1 1 11  5  24 o 168.157 2.9572 163.983 77.000  77.000  260.955  14.031  306.579  14.031  0.30   1.30   0.14  -0.07  -13.56595      5.914461 
1 1 1 11  5  25 o 70.385  3.9728 64.434  30.800  30.800  39.850   7.7790  60.657   7.7790  1.62   0.97   -0.18 -0.34  -14.78141      7.945627 
1 1 1 11  5  26 o 197.703 3.1425 192.529 8.5000  8.5000  429.326  17.515  355.974  17.515  2.51   0.37   -0.33 -0.10  18.55099       6.285052 
1 1 1 11  5  27 o 334.691 3.8121 326.231 213.000 213.000 1152.20  36.079  1097.22  36.079  -0.40  -0.26  -0.03 -0.07  8.213287       7.624274 
1 1 1 11  5  28 o 128.663 2.8170 123.504 27.300  27.300  182.879  10.213  149.758  10.213  0.91   0.47   -0.06 -0.08  12.87104       5.633956 
1 1 1 11  5  29 f 200.067 2.7245 195.015 286.700 286.700 409.329  15.415  393.056  15.415  0.08   -0.26  0.06  0.04   4.067123       5.449010 
1 1 1 11  5  30 o 41.999  5.5994 28.415  340.300 340.300 4.9633   6.6814  34.218   6.6814  0.45   -0.16  -0.01 0.01   -32.71562      11.19887 
1 1 1 11  5  31 o 139.035 2.7976 134.673 353.400 353.400 209.175  10.977  178.918  10.977  0.85   -0.10  -0.10 0.02   10.88107       5.595298 
1 1 1 11  5  32 o 28.685  9.8142 15.337  0.0000  0.0000  7.6836   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  5  33 o 319.928 3.6602 311.867 241.000 241.000 1025.40  33.121  1031.27  33.121  -0.03  -0.06  0.06  -0.09  -0.9173584     7.320342 
1 1 1 11  5  34 o 147.006 3.1449 143.271 46.600  46.600  217.622  13.076  216.190  13.076  0.01   0.01   0.00  -0.03  0.4869537      6.289830 
1 1 1 11  5  35 o 55.777  10.313 50.041  0.0000  0.0000  32.786   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  5  36 o 42.667  12.509 34.988  0.0000  0.0000  19.328   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  5  37 o 67.414  7.2562 63.492  0.0000  0.0000  46.149   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  5  38 f 32.780  12.655 18.127  0.0000  0.0000  8.0654   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  5  39 o 98.643  8.1280 95.678  0.0000  0.0000  99.982   16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  5  40 o 42.048  16.162 38.481  0.0000  0.0000  15.797   19.185  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  5  41 o 168.940 7.2176 164.663 0.0000  0.0000  292.930  24.387  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  5  42 o 107.740 9.9001 105.013 0.0000  0.0000  123.080  21.333  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  5  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  5  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  5  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  6  0  o 362.360 4.7264 352.120 113.600 113.600 1305.59  48.440  1323.68  48.440  -0.19  0.44   0.91  0.99   -2.495819      9.452702 
1 1 1 11  6  1  o 743.593 7.5879 725.110 8.7000  8.7000  5554.60  159.589 5538.14  159.589 0.10   0.01   -0.54 -0.17  1.107117       15.17588 
1 1 1 11  6  2  o 798.987 9.5119 778.353 344.100 344.100 6866.16  214.568 5978.92  214.568 4.25   -1.21  -0.56 0.35   55.52271       19.02375 
1 1 1 11  6  3  o 96.950  1.4455 78.968  160.500 160.500 77.456   3.9134  112.152  3.9134  -7.25  2.56   -2.23 1.80   -17.89346      2.890974 
1 1 1 11  6  4  o 565.958 5.4474 551.017 245.800 245.800 3155.14  87.192  3261.94  87.192  -0.53  -1.18  0.54  -0.60  -9.435913      10.89486 
1 1 1 11  6  5  o 527.747 5.0836 514.329 43.300  43.300  2767.23  75.881  2811.19  75.881  0.14   0.13   -0.00 -0.08  -4.164246      10.16726 
1 1 1 11  6  6  f 425.770 4.7120 416.435 306.700 306.700 1804.21  56.744  1825.92  56.744  0.33   -0.44  0.47  1.57   -2.550018      9.423992 
1 1 1 11  6  7  o 267.359 3.6809 259.831 190.500 190.500 739.914  27.823  691.188  27.823  -1.53  -0.28  -0.74 -0.28  9.112518       7.361832 
1 1 1 11  6  8  o 273.534 3.8066 264.220 7.5000  7.5000  732.803  29.446  764.969  29.446  0.80   0.11   -0.51 -0.14  -5.879700      7.613282 
1 1 1 11  6  9  o 315.355 3.4845 306.987 57.500  57.500  963.502  31.068  1027.31  31.068  0.63   0.98   0.14  -0.31  -10.11673      6.969022 
1 1 1 11  6  10 o 383.832 4.5861 373.776 89.700  89.700  1437.83  49.776  1512.81  49.776  0.01   1.04   0.40  -0.00  -9.766571      9.172139 
1 1 1 11  6  11 o 233.633 2.7388 224.795 273.400 273.400 567.964  18.087  524.679  18.087  0.06   -1.08  0.29  0.03   9.263611       5.477511 
1 1 1 11  6  12 o 183.627 2.3711 166.197 356.100 356.100 344.663  12.313  330.060  12.313  0.31   -0.02  -0.12 0.02   3.976425       4.742220 
1 1 1 11  6  13 o 188.558 2.3809 169.983 340.700 340.700 365.280  12.695  346.238  12.695  0.03   -0.01  -0.00 0.00   5.049362       4.761862 
1 1 1 11  6  14 o 159.679 2.3490 133.406 216.800 216.800 240.004  10.595  270.643  10.595  -1.45  -1.08  -0.19 -0.65  -9.593872      4.698028 
1 1 1 11  6  15 o 106.878 2.2150 95.314  60.300  60.300  123.128  6.6814  105.757  6.6814  0.61   1.07   0.22  -0.37  8.126839       4.430020 
1 1 1 11  6  16 f 187.514 2.3645 179.007 171.100 171.100 321.374  12.504  383.606  12.504  -4.53  0.71   -0.95 0.30   -16.59404      4.728974 
1 1 1 11  6  17 o 213.486 2.6382 205.538 250.800 250.800 420.354  15.892  493.324  15.892  -1.52  -4.37  0.83  -0.66  -17.09012      5.276433 
1 1 1 11  6  18 o 402.589 3.8894 392.146 272.500 272.500 1636.08  44.288  1611.17  44.288  0.02   -0.39  0.36  0.03   3.093994       7.778898 
1 1 1 11  6  19 o 111.282 2.0949 102.923 122.100 122.100 130.955  6.5859  117.067  6.5859  -0.78  1.25   0.29  0.60   6.239845       4.189743 
1 1 1 11  6  20 o 147.227 2.0056 142.424 23.200  23.200  190.896  8.3040  244.538  8.3040  6.02   2.58   -1.03 -1.08  -18.21744      4.011254 
1 1 1 11  6  21 o 299.509 3.5871 291.918 221.300 221.300 949.757  30.353  849.489  30.353  -1.58  -1.39  -0.04 -0.32  16.73874       7.174272 
1 1 1 11  6  22 o 272.504 3.3512 265.346 165.600 165.600 769.312  25.819  719.393  25.819  -1.31  0.33   -0.36 0.20   9.159424       6.702420 
1 1 1 11  6  23 o 207.180 3.0723 200.967 104.100 104.100 412.718  17.992  447.891  17.992  -0.52  2.06   0.93  0.50   -8.488419      6.144541 
1 1 1 11  6  24 o 37.056  6.5162 13.406  255.400 255.400 12.695   6.8245  16.131   6.8245  -0.04  -0.17  0.07  -0.04  -4.328884      13.03232 
1 1 1 11  6  25 o 137.775 2.8323 133.370 324.600 324.600 222.156  10.929  160.687  10.929  2.89   -2.05  -0.14 0.39   22.30760       5.664499 
1 1 1 11  6  26 o 167.229 3.1719 162.980 68.200  68.200  311.400  14.938  251.029  14.938  0.71   1.77   0.15  -0.14  18.05040       6.343861 
1 1 1 11  6  27 o 152.332 3.0414 146.822 80.000  80.000  250.408  13.076  215.522  13.076  0.23   1.31   0.22  -0.08  11.45078       6.082796 
1 1 1 11  6  28 o 104.559 3.0396 94.633  118.600 118.600 117.544  8.9721  101.986  8.9721  -0.03  0.06   0.00  0.00   7.439812       6.079135 
1 1 1 11  6  29 o 52.960  3.9936 46.418  282.500 282.500 25.819   5.9655  30.639   5.9655  0.06   -0.29  0.09  0.04   -4.550755      7.987117 
1 1 1 11  6  30 o 131.482 2.8489 126.752 120.000 120.000 173.238  10.595  173.334  10.595  -0.00  0.00   0.07  0.12   -0.3630066E-01 5.697841 
1 1 1 11  6  31 o 266.608 3.1835 259.866 90.600  90.600  706.937  24.005  719.345  24.005  -0.00  0.08   0.02  0.00   -2.327026      6.366914 
1 1 1 11  6  32 o 210.471 3.2109 205.144 144.300 144.300 418.827  19.090  470.893  19.090  -0.54  0.39   -0.02 0.06   -12.36914      6.421734 
1 1 1 11  6  33 o 144.600 3.2380 140.958 198.100 198.100 224.494  13.220  195.764  13.220  -0.47  -0.15  -0.04 -0.03  9.934296       6.475956 
1 1 1 11  6  34 f 61.121  7.4958 54.421  0.0000  0.0000  37.797   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  6  35 o 69.928  7.3025 62.943  0.0000  0.0000  49.538   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  6  36 o 32.370  12.105 24.161  0.0000  0.0000  8.5426   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  6  37 o 33.769  12.076 22.731  0.0000  0.0000  10.499   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  6  38 o 110.335 6.8558 106.521 0.0000  0.0000  123.987  15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  6  39 o 39.623  15.839 32.829  0.0000  0.0000  11.454   18.946  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  6  40 o 90.459  10.367 87.402  0.0000  0.0000  86.190   18.756  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  6  41 o 51.019  18.323 46.926  0.0000  0.0000  30.162   23.862  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  6  42 o 86.598  11.628 83.688  0.0000  0.0000  81.656   20.140  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  6  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  6  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  6  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  7  0  o 516.496 5.1877 503.651 328.200 328.200 2682.00  75.786  2661.33  75.786  0.15   -0.09  -0.13 0.27   2.000427       10.37549 
1 1 1 11  7  1  o 227.751 2.5497 217.961 8.5000  8.5000  537.135  16.417  500.960  16.417  2.27   0.34   -1.61 -0.49  7.941772       5.099405 
1 1 1 11  7  2  o 348.917 4.6574 340.621 185.500 185.500 1286.97  45.911  1152.63  45.911  -2.38  -0.23  -0.54 -0.10  19.25150       9.314764 
1 1 1 11  7  3  o 140.453 1.9346 118.425 253.900 253.900 192.519  7.6836  202.159  7.6836  -0.16  -0.54  0.39  -0.25  -3.431854      3.869154 
1 1 1 11  7  4  o 384.684 4.1672 376.040 178.600 178.600 1501.45  45.338  1461.12  45.338  -1.01  0.03   -1.15 0.06   5.241547       8.334371 
1 1 1 11  7  5  o 224.483 2.4222 217.557 175.400 175.400 527.256  15.367  481.440  15.367  -2.54  0.21   -1.20 0.20   10.20461       4.844307 
1 1 1 11  7  6  o 390.410 3.8985 379.684 231.200 231.200 1611.07  42.999  1442.27  42.999  -1.87  -2.33  0.12  -0.54  21.61832       7.796969 
1 1 1 11  7  7  o 461.718 5.0434 450.433 214.000 214.000 2234.49  65.812  2037.87  65.812  -2.48  -1.67  -0.29 -0.72  21.29257       10.08687 
1 1 1 11  7  8  o 148.741 2.9668 138.921 303.400 303.400 249.931  12.408  194.523  12.408  1.56   -2.36  0.20  0.48   18.62561       5.933650 
1 1 1 11  7  9  o 652.177 6.7221 635.685 336.200 336.200 4514.60  123.844 4025.24  123.844 1.00   -0.44  -0.03 0.04   37.51764       13.44416 
1 1 1 11  7  10 o 345.658 3.7104 334.855 37.200  37.200  1219.16  36.270  1173.06  36.270  0.88   0.67   -0.20 -0.73  6.668640       7.420789 
1 1 1 11  7  11 o 411.945 4.3074 400.599 32.100  32.100  1840.96  50.063  1563.68  50.063  4.94   3.10   -0.42 -0.87  33.65460       8.614824 
1 1 1 11  7  12 o 288.617 3.7644 280.026 245.400 245.400 783.773  30.687  885.807  30.687  -1.33  -2.90  0.59  -0.69  -17.67639      7.528754 
1 1 1 11  7  13 o 393.300 4.1057 383.336 226.400 226.400 1541.63  45.672  1556.66  45.672  -0.04  -0.04  0.00  -0.03  -1.911163      8.211346 
1 1 1 11  7  14 o 186.533 2.4333 174.563 240.900 240.900 344.854  12.838  351.440  12.838  -0.01  -0.02  0.00  -0.00  -1.765350      4.866698 
1 1 1 11  7  15 o 193.386 2.4447 185.277 37.700  37.700  358.265  13.363  390.526  13.363  2.31   1.79   -0.41 -1.60  -8.341202      4.889433 
1 1 1 11  7  16 o 215.217 2.6814 210.020 81.000  81.000  458.772  16.322  468.364  16.322  0.05   0.33   0.31  -0.10  -2.228577      5.362768 
1 1 1 11  7  17 f 416.714 4.4217 406.272 33.900  33.900  1729.23  52.115  1752.57  52.115  0.24   0.16   -0.11 -0.27  -2.800140      8.843313 
1 1 1 11  7  18 o 182.747 2.1607 175.628 197.100 197.100 338.650  11.167  329.773  11.167  -0.25  -0.08  -0.12 -0.08  2.428665       4.321315 
1 1 1 11  7  19 o 150.596 2.0847 141.403 33.000  33.000  234.087  8.8767  219.913  8.8767  0.54   0.35   -0.09 -0.20  4.705994       4.169469 
1 1 1 11  7  20 o 187.513 2.5559 182.517 171.400 171.400 359.315  13.554  344.759  13.554  -0.83  0.12   -0.62 0.19   3.881302       5.111868 
1 1 1 11  7  21 o 100.475 2.6370 92.623  14.800  14.800  103.227  7.4927  98.980   7.4927  0.31   0.08   -0.29 -0.17  2.113678       5.273956 
1 1 1 11  7  22 o 105.064 2.7972 93.769  181.000 181.000 116.351  8.3040  104.945  8.3040  -0.71  -0.01  -0.27 -0.01  5.428139       5.594387 
1 1 1 11  7  23 o 47.954  5.2193 32.358  214.100 214.100 21.380   7.0632  24.960   7.0632  -0.07  -0.05  -0.01 -0.02  -3.732014      10.43867 
1 1 1 11  7  24 o 239.055 3.3484 232.875 19.900  19.900  600.512  22.621  546.202  22.621  1.08   0.39   -0.15 -0.13  11.35930       6.696843 
1 1 1 11  7  25 o 147.452 2.8728 141.209 293.600 293.600 212.945  11.979  222.919  11.979  0.12   -0.27  0.08  0.09   -3.382217      5.745539 
1 1 1 11  7  26 o 160.113 2.7196 155.652 189.900 189.900 230.650  12.265  284.531  12.265  -3.82  -0.66  -0.79 -0.28  -16.82576      5.439116 
1 1 1 11  7  27 o 191.555 2.9077 186.696 350.000 350.000 357.596  15.749  378.261  15.749  0.29   -0.05  -0.05 0.02   -5.393906      5.815315 
1 1 1 11  7  28 o 275.020 3.1371 268.125 309.500 309.500 790.502  24.387  727.219  24.387  0.68   -0.82  0.03  0.15   11.50497       6.274277 
1 1 1 11  7  29 o 120.785 2.4890 116.263 65.100  65.100  138.829  8.4949  153.671  8.4949  0.32   0.69   0.14  -0.17  -6.144028      4.977937 
1 1 1 11  7  30 o 214.527 2.9425 208.959 40.100  40.100  448.606  17.849  474.568  17.849  0.58   0.49   -0.05 -0.26  -6.050980      5.884943 
1 1 1 11  7  31 o 95.142  3.0013 89.381  228.400 228.400 96.403   8.0654  85.331   8.0654  -0.13  -0.15  0.00  -0.02  5.818672       6.002701 
1 1 1 11  7  32 o 317.766 3.5683 309.768 145.500 145.500 1021.72  32.071  1007.12  32.071  -0.15  0.10   -0.05 0.13   2.297821       7.136617 
1 1 1 11  7  33 o 85.655  3.9701 78.096  282.100 282.100 67.768   9.5925  80.176   9.5925  0.09   -0.40  0.08  0.03   -7.243156      7.940189 
1 1 1 11  7  34 o 95.139  4.2150 88.596  94.200  94.200  107.618  11.215  76.263   11.215  -0.06  0.89   0.08  0.01   16.47838       8.429928 
1 1 1 11  7  35 o 64.358  6.8222 60.508  0.0000  0.0000  41.949   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  7  36 o 38.122  11.879 32.729  0.0000  0.0000  15.224   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  7  37 o 118.209 5.7127 115.215 0.0000  0.0000  141.454  13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  7  38 o 92.908  8.3471 90.389  0.0000  0.0000  88.910   15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  7  39 o 52.831  16.696 49.909  0.0000  0.0000  32.309   19.710  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  7  40 o 95.135  10.459 92.494  0.0000  0.0000  96.021   19.901  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  7  41 f 28.723  13.763 23.133  0.0000  0.0000  -24.1961 22.526  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  7  42 o 31.203  14.362 24.608  0.0000  0.0000  -9.2107  20.760  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  7  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  7  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  8  0  f 372.464 3.6932 361.586 227.700 227.700 1576.42  38.657  1212.43  38.657  -8.46  -9.31  0.17  -1.80  48.86258       7.386313 
1 1 1 11  8  1  o 175.309 2.1184 159.738 193.700 193.700 318.081  10.499  296.939  10.499  -0.63  -0.15  -0.18 -0.10  6.029846       4.236756 
1 1 1 11  8  2  o 88.346  1.6535 64.624  49.300  49.300  68.007   4.1043  88.815   4.1043  2.10   2.44   0.18  -1.21  -11.77623      3.306960 
1 1 1 11  8  3  o 300.190 3.1772 290.811 65.100  65.100  870.392  26.964  933.626  26.964  0.89   1.91   0.61  -0.73  -10.53241      6.354421 
1 1 1 11  8  4  o 133.514 1.7988 122.421 296.600 296.600 164.362  6.7768  192.805  6.7768  0.72   -1.43  0.23  0.30   -10.65186      3.597654 
1 1 1 11  8  5  o 201.742 2.2512 188.953 226.200 226.200 423.504  12.838  391.099  12.838  -0.99  -1.03  0.02  -0.59  8.031235       4.502335 
1 1 1 11  8  6  o 243.723 2.6464 236.544 251.200 251.200 539.855  18.183  651.386  18.183  -1.71  -5.02  0.88  -0.68  -22.88069      5.292811 
1 1 1 11  8  7  o 473.417 4.7051 461.385 254.900 254.900 2206.48  62.996  2283.98  62.996  -0.11  -0.40  0.08  -0.05  -8.185577      9.410247 
1 1 1 11  8  8  o 195.326 2.4647 189.430 20.300  20.300  452.043  13.458  317.317  13.458  8.42   3.11   -1.01 -0.87  34.48732       4.929427 
1 1 1 11  8  9  o 319.898 3.4975 310.061 45.800  45.800  1043.96  31.641  1005.07  31.641  0.62   0.64   0.02  -0.56  6.079315       6.994936 
1 1 1 11  8  10 o 144.763 1.9374 128.876 161.300 161.300 197.291  7.9222  222.346  7.9222  -1.50  0.51   -0.46 0.35   -8.653854      3.874855 
1 1 1 11  8  11 o 157.088 2.4382 148.396 175.600 175.600 247.831  10.833  245.970  10.833  -0.01  0.00   -0.01 0.00   0.5924072      4.876492 
1 1 1 11  8  12 o 491.959 5.1007 479.537 210.500 210.500 2471.53  70.966  2382.05  70.966  -0.63  -0.37  -0.11 -0.19  9.094543       10.20141 
1 1 1 11  8  13 o 162.576 2.4463 152.219 218.400 218.400 288.683  11.215  241.341  11.215  -3.17  -2.51  -0.24 -1.01  14.56004       4.892605 
1 1 1 11  8  14 o 224.102 2.6594 216.793 205.100 205.100 523.199  16.847  482.443  16.847  -1.93  -0.90  -0.51 -0.61  9.093262       5.318885 
1 1 1 11  8  15 o 327.392 3.6758 319.082 73.900  73.900  1043.15  34.027  1104.77  34.027  0.11   0.37   0.03  -0.02  -9.409454      7.351545 
1 1 1 11  8  16 o 337.818 3.6916 329.326 87.100  87.100  1121.04  35.268  1166.19  35.268  0.03   0.58   0.16  -0.02  -6.682190      7.383263 
1 1 1 11  8  17 o 583.863 5.9071 569.194 235.800 235.800 3400.20  97.548  3454.27  97.548  -0.22  -0.33  0.11  -0.29  -4.630493      11.81417 
1 1 1 11  8  18 o 194.503 2.4379 187.444 248.800 248.800 385.372  13.410  372.057  13.410  -0.08  -0.20  0.04  -0.03  3.422821       4.875867 
1 1 1 11  8  19 o 165.461 2.7189 160.435 88.300  88.300  296.271  12.695  252.890  12.695  0.09   3.26   0.92  -0.05  13.10918       5.437894 
1 1 1 11  8  20 o 69.251  2.8662 59.837  145.600 145.600 57.746   5.5360  39.229   5.5360  -1.58  1.08   -0.12 0.30   13.36938       5.732343 
1 1 1 11  8  21 o 53.645  4.5464 41.275  212.400 212.400 33.980   6.8245  24.244   6.8245  -0.21  -0.13  -0.01 -0.02  9.074177       9.092713 
1 1 1 11  8  22 o 180.637 3.1954 176.094 73.900  73.900  370.100  16.226  286.679  16.226  0.74   2.57   0.21  -0.13  23.09100       6.390847 
1 1 1 11  8  23 o 233.123 3.2307 226.607 110.600 110.600 496.855  21.237  595.167  21.237  -1.77  4.71   0.80  0.70   -21.08580      6.461458 
1 1 1 11  8  24 o 104.869 2.9326 97.370  198.700 198.700 103.466  8.6858  117.210  8.6858  -1.29  -0.44  -0.59 -0.45  -6.553177      5.865182 
1 1 1 11  8  25 o 99.746  2.6964 95.356  294.300 294.300 120.694  7.4927  80.701   7.4927  1.77   -3.92  0.48  0.54   20.04736       5.392843 
1 1 1 11  8  26 o 151.329 2.8432 145.769 168.300 168.300 229.076  12.170  230.030  12.170  -0.02  0.00   -0.08 0.03   -0.3153687     5.686469 
1 1 1 11  8  27 o 220.130 3.2786 214.637 162.000 162.000 519.477  20.378  453.808  20.378  -1.35  0.44   -0.14 0.10   14.91585       6.557220 
1 1 1 11  8  28 o 159.410 2.6339 155.623 200.900 200.900 279.377  11.836  231.032  11.836  -2.18  -0.83  -0.27 -0.24  15.16354       5.267837 
1 1 1 11  8  29 o 184.504 2.6899 179.684 318.500 318.500 329.344  14.031  353.301  14.031  0.97   -0.86  -0.08 0.62   -6.492401      5.379784 
1 1 1 11  8  30 o 126.289 2.7792 121.808 10.0000 10.0000 157.919  9.9266  161.880  9.9266  0.15   0.03   -0.16 -0.06  -1.568275      5.558346 
1 1 1 11  8  31 o 247.750 3.3259 241.508 88.200  88.200  643.321  23.289  589.774  23.289  0.02   0.60   0.07  -0.00  10.80655       6.651789 
1 1 1 11  8  32 o 99.741  3.3157 95.815  39.800  39.800  100.411  9.3539  99.457   9.3539  0.01   0.01   -0.00 -0.02  0.4784775      6.631468 
1 1 1 11  8  33 o 191.195 2.9686 186.324 8.5000  8.5000  387.472  16.035  347.240  16.035  0.75   0.11   -0.09 -0.03  10.52107       5.937169 
1 1 1 11  8  34 o 166.243 3.4715 162.041 170.200 170.200 274.032  16.322  282.383  16.322  -0.12  0.02   -0.05 0.02   -2.511902      6.942919 
1 1 1 11  8  35 o 122.299 3.4299 119.222 170.700 170.700 138.877  11.836  162.978  11.836  -0.46  0.08   -0.05 0.02   -9.853172      6.859765 
1 1 1 11  8  36 o 104.412 6.7418 101.337 0.0000  0.0000  110.863  14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  8  37 o 94.260  5.7466 90.280  0.0000  0.0000  90.103   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  8  38 o 30.338  13.119 21.609  0.0000  0.0000  0.5250   14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  8  39 o 92.805  10.979 89.814  0.0000  0.0000  91.630   20.378  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  8  40 o 39.987  16.256 36.202  0.0000  0.0000  12.361   20.426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  8  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  8  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  8  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  9  0  o 435.168 4.4044 423.889 226.400 226.400 1986.56  54.167  1809.03  54.167  -2.49  -2.61  0.05  -1.03  20.39832       8.808860 
1 1 1 11  9  1  o 379.311 3.5961 370.356 315.700 315.700 1493.95  38.561  1387.67  38.561  1.55   -1.51  -0.02 0.63   14.00980       7.192182 
1 1 1 11  9  2  o 516.321 5.1655 503.691 151.600 151.600 2761.08  75.404  2584.16  75.404  -1.64  0.88   -0.26 0.40   17.13211       10.33093 
1 1 1 11  9  3  o 317.054 3.3024 307.490 213.100 213.100 958.013  29.589  1055.51  29.589  -3.02  -1.97  -0.54 -1.23  -15.37595      6.604866 
1 1 1 11  9  4  o 180.510 2.0641 170.351 273.700 273.700 294.314  10.499  359.219  10.499  0.40   -6.09  2.04  0.27   -17.97813      4.128191 
1 1 1 11  9  5  o 98.195  1.6447 82.451  242.200 242.200 83.279   4.5338  110.577  4.5338  -1.32  -2.51  0.38  -0.56  -13.90001      3.289455 
1 1 1 11  9  6  o 112.007 1.6906 96.666  202.700 202.700 116.399  5.3451  134.916  5.3451  -1.18  -0.50  -0.28 -0.28  -8.265991      3.381297 
1 1 1 11  9  7  o 296.569 3.7891 286.354 236.300 236.300 881.941  31.784  879.412  31.784  -0.02  -0.03  0.09  -0.23  0.4264526      7.578295 
1 1 1 11  9  8  o 143.547 1.9866 138.128 114.300 114.300 203.400  8.0654  208.888  8.0654  -0.31  0.68   1.16  1.31   -1.911667      3.973245 
1 1 1 11  9  9  o 297.049 3.1697 289.470 250.600 250.600 893.872  26.630  872.826  26.630  -0.18  -0.51  0.32  -0.25  3.542572       6.339446 
1 1 1 11  9  10 o 788.064 7.5628 768.087 261.600 261.600 6337.04  168.561 6162.28  168.561 -0.05  -0.37  0.07  -0.02  11.08826       15.12566 
1 1 1 11  9  11 o 239.351 2.7564 233.336 257.600 257.600 569.635  18.660  577.127  18.660  -0.02  -0.10  0.06  -0.03  -1.565231      5.512794 
1 1 1 11  9  12 f 390.592 4.0919 380.669 142.300 142.300 1567.16  45.195  1490.90  45.195  -0.38  0.29   -0.01 0.06   9.762512       8.183725 
1 1 1 11  9  13 o 119.406 1.8147 113.394 127.600 127.600 156.344  6.1087  129.571  6.1087  -1.19  1.55   0.08  0.32   11.21104       3.629478 
1 1 1 11  9  14 o 56.275  2.7594 36.298  219.800 219.800 30.734   4.3906  32.691   4.3906  -0.05  -0.05  -0.00 -0.02  -1.738503      5.518857 
1 1 1 11  9  15 o 164.844 2.2994 156.696 354.900 354.900 248.643  10.690  296.319  10.690  3.15   -0.28  -0.60 0.11   -14.46104      4.598868 
1 1 1 11  9  16 f 611.740 6.2066 596.258 21.300  21.300  3828.66  107.379 3704.49  107.379 0.30   0.12   -0.03 -0.03  10.14954       12.41318 
1 1 1 11  9  17 o 238.072 2.7430 232.149 333.000 333.000 560.901  18.469  574.312  18.469  0.24   -0.12  -0.08 0.11   -2.816498      5.485912 
1 1 1 11  9  18 o 243.778 2.8665 237.613 79.900  79.900  613.779  19.758  577.175  19.758  0.12   0.66   0.12  -0.04  7.507706       5.733011 
1 1 1 11  9  19 o 175.537 3.0037 170.744 177.300 177.300 289.208  14.890  328.914  14.890  -1.67  0.08   -0.36 0.03   -11.30997      6.007368 
1 1 1 11  9  20 o 147.901 2.8514 143.264 11.200  11.200  197.769  11.883  241.627  11.883  0.76   0.15   -0.04 -0.02  -14.82693      5.702797 
1 1 1 11  9  21 o 196.633 3.2608 192.332 149.200 149.200 387.567  18.135  387.758  18.135  -0.01  0.01   -0.59 1.08   -0.4853821E-01 6.521519 
1 1 1 11  9  22 o 330.634 4.0484 322.253 85.900  85.900  1063.44  37.845  1133.11  37.845  0.05   0.69   0.11  -0.02  -10.53693      8.096809 
1 1 1 11  9  23 o 120.484 2.7482 114.289 134.500 134.500 137.302  9.3539  153.862  9.3539  -0.70  0.71   0.01  0.33   -6.872383      5.496405 
1 1 1 11  9  24 o 243.408 3.1936 237.256 2.0000  2.0000  632.917  21.953  556.845  21.953  0.54   0.02   -0.02 -0.00  15.62643       6.387283 
1 1 1 11  9  25 f 85.959  2.9857 82.413  144.700 144.700 77.265   7.2541  70.966   7.2541  -0.55  0.39   -0.19 0.55   3.664299       5.971339 
1 1 1 11  9  26 o 257.302 3.3381 250.760 108.100 108.100 673.864  24.292  654.631  24.292  -0.08  0.24   0.07  0.05   3.737411       6.676227 
1 1 1 11  9  27 o 32.516  9.0133 11.575  0.0000  0.0000  11.024   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  9  28 o 236.368 2.8847 230.439 18.700  18.700  545.916  19.281  574.646  19.281  0.50   0.17   -0.10 -0.08  -6.077377      5.769309 
1 1 1 11  9  29 o 182.855 2.7420 178.238 1.3000  1.3000  322.758  14.174  347.956  14.174  0.26   0.01   -0.03 -0.00  -6.890213      5.484063 
1 1 1 11  9  30 f 94.603  3.3190 88.511  267.400 267.400 93.110   8.8767  86.667   8.8767  -0.01  -0.22  0.09  -0.01  3.405136       6.638034 
1 1 1 11  9  31 o 191.527 2.9397 186.743 165.000 165.000 341.418  15.892  395.919  15.892  -1.87  0.50   -0.30 0.18   -14.22794      5.879421 
1 1 1 11  9  32 o 35.833  11.422 30.442  0.0000  0.0000  13.076   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  9  33 o 131.149 3.3213 127.740 178.700 178.700 166.271  12.313  179.967  12.313  -0.54  0.01   -0.23 0.01   -5.221832      6.642551 
1 1 1 11  9  34 o 65.835  7.3215 52.414  0.0000  0.0000  44.097   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  9  35 o 112.437 6.2606 109.590 0.0000  0.0000  128.282  14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  9  36 o 73.402  8.3872 69.659  0.0000  0.0000  55.503   12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  9  37 o 51.501  15.941 47.898  0.0000  0.0000  30.400   18.087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  9  38 o 43.708  16.280 40.382  0.0000  0.0000  19.137   19.042  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  9  39 o 81.895  11.043 76.915  0.0000  0.0000  72.111   18.087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  9  40 o 73.846  13.698 69.705  0.0000  0.0000  62.805   19.471  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  9  41 f 35.454  14.980 19.015  0.0000  0.0000  6.7768   18.278  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  9  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  9  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  10 0  o 583.891 5.8414 569.112 189.600 189.600 3571.24  96.403  3274.49  96.403  -1.01  -0.17  -0.06 -0.02  25.41125       11.68290 
1 1 1 11  10 1  o 346.562 3.9014 337.543 52.000  52.000  1242.45  38.227  1164.09  38.227  1.40   1.80   0.22  -0.90  11.30579       7.802756 
1 1 1 11  10 2  o 392.027 4.3337 382.033 56.700  56.700  1615.22  48.010  1466.37  48.010  1.02   1.55   0.10  -0.23  18.98483       8.667354 
1 1 1 11  10 3  o 344.220 3.8779 335.660 319.900 319.900 1209.52  37.750  1164.28  37.750  0.43   -0.36  -0.03 0.16   6.571747       7.755723 
1 1 1 11  10 4  o 411.159 4.1210 400.679 52.500  52.500  1825.02  47.820  1567.16  47.820  1.23   1.61   0.03  -0.10  31.35687       8.241916 
1 1 1 11  10 5  o 324.913 3.3760 317.234 63.000  63.000  1035.71  31.021  1078.52  31.021  0.79   1.56   0.78  -1.07  -6.587677      6.752061 
1 1 1 11  10 6  o 325.333 3.4148 315.574 294.000 294.000 1103.91  31.402  1016.57  31.402  0.54   -1.20  0.12  0.14   13.42236       6.829626 
1 1 1 11  10 7  o 109.009 1.7695 88.441  40.200  40.200  108.811  5.4405  129.380  5.4405  1.52   1.28   -0.08 -0.46  -9.434563      3.539029 
1 1 1 11  10 8  o 193.814 2.2327 187.984 140.800 140.800 350.152  12.217  402.505  12.217  -2.87  2.34   -0.19 0.92   -13.50607      4.465481 
1 1 1 11  10 9  o 224.073 2.4605 218.658 258.500 258.500 464.021  15.558  542.527  15.558  -0.88  -4.32  0.79  -0.34  -17.51797      4.920912 
1 1 1 11  10 10 o 223.498 2.6423 217.850 22.600  22.600  500.387  16.703  499.671  16.703  0.01   0.01   -0.07 -0.07  0.1601563      5.284650 
1 1 1 11  10 11 o 251.024 2.8782 244.190 102.800 102.800 652.770  20.426  609.437  20.426  -0.39  1.74   0.61  0.29   8.631348       5.756309 
1 1 1 11  10 12 o 125.576 1.8303 120.649 147.400 147.400 168.227  6.4905  147.658  6.4905  -2.51  1.60   -0.60 1.30   8.189911       3.660564 
1 1 1 11  10 13 o 172.809 2.2971 167.349 25.500  25.500  282.861  11.215  315.361  11.215  1.35   0.64   -0.20 -0.25  -9.403442      4.594154 
1 1 1 11  10 14 o 276.369 3.6718 269.274 350.100 350.100 706.221  28.634  827.488  28.634  3.17   -0.56  -0.43 0.15   -21.93927      7.343629 
1 1 1 11  10 15 o 129.080 2.3166 120.837 126.000 126.000 157.346  8.4472  176.531  8.4472  -1.05  1.44   0.23  0.70   -7.431450      4.633142 
1 1 1 11  10 16 o 74.196  4.0068 68.950  124.000 124.000 31.641   7.6836  85.331   7.6836  -1.98  2.94   0.09  0.21   -36.18090      8.013548 
1 1 1 11  10 17 o 85.611  1.9620 81.461  177.000 177.000 55.360   4.6292  93.873   4.6292  -9.03  0.48   -1.82 0.19   -22.49315      3.924093 
1 1 1 11  10 18 o 265.737 3.7043 259.240 136.400 136.400 678.780  27.823  738.625  27.823  -1.06  1.01   -0.02 0.37   -11.26038      7.408526 
1 1 1 11  10 19 o 239.447 3.5085 233.278 41.200  41.200  615.641  23.719  535.941  23.719  1.36   1.19   -0.03 -0.24  16.64238       7.017083 
1 1 1 11  10 20 o 87.527  5.3596 75.329  137.800 137.800 96.784   12.981  59.798   12.981  -0.26  0.24   -0.00 0.01   21.12842       10.71921 
1 1 1 11  10 21 o 162.243 3.1111 154.630 172.000 172.000 273.602  14.269  254.417  14.269  -0.70  0.10   -0.25 0.07   5.912460       6.222198 
1 1 1 11  10 22 o 116.462 3.4337 110.350 289.100 289.100 135.155  11.311  137.064  11.311  0.04   -0.10  0.27  0.22   -0.8195572     6.867420 
1 1 1 11  10 23 o 42.325  4.9353 26.866  23.600  23.600  17.181   5.7746  19.471   5.7746  0.29   0.13   -0.20 -0.22  -3.323231      9.870582 
1 1 1 11  10 24 o 26.512  8.9465 14.822  0.0000  0.0000  6.6336   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  10 25 o 193.394 3.0364 188.383 201.900 201.900 379.693  16.608  370.387  16.608  -0.32  -0.13  -0.25 -0.24  2.406021       6.072718 
1 1 1 11  10 26 o 127.133 2.4302 117.322 283.800 283.800 168.418  8.7335  155.581  8.7335  0.07   -0.27  0.04  0.02   5.048943       4.860389 
1 1 1 11  10 27 o 50.802  4.0189 43.774  338.300 338.300 22.239   5.7269  29.923   5.7269  0.26   -0.10  -0.03 0.02   -7.562309      8.037795 
1 1 1 11  10 28 o 58.405  4.2347 48.097  102.000 102.000 28.778   6.9200  40.375   6.9200  -0.15  0.69   0.13  0.06   -9.927986      8.469338 
1 1 1 11  10 29 o 193.319 2.8730 188.324 24.200  24.200  412.241  15.653  339.366  15.653  2.08   0.94   -0.18 -0.20  18.84834       5.746078 
1 1 1 11  10 30 o 96.157  3.2526 90.500  160.800 160.800 86.333   8.8290  99.696   8.8290  -0.51  0.18   -0.10 0.08   -6.948372      6.505224 
1 1 1 11  10 31 o 69.110  6.5948 61.363  0.0000  0.0000  48.297   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  10 32 o 64.219  6.3168 59.873  0.0000  0.0000  41.711   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  10 33 f 87.460  5.9205 83.001  0.0000  0.0000  77.408   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  10 34 o 34.692  12.647 29.693  0.0000  0.0000  10.929   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  10 35 o 100.407 5.8700 97.209  0.0000  0.0000  102.320  11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  10 36 o 88.383  7.9915 84.213  0.0000  0.0000  80.606   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  10 37 o 31.689  13.484 24.320  0.0000  0.0000  2.8157   14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  10 38 o 37.398  15.306 32.117  0.0000  0.0000  9.6880   18.231  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  10 39 o 87.820  10.678 84.752  0.0000  0.0000  83.135   18.756  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  10 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  10 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  10 42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  11 0  o 101.452 1.4335 83.591  64.900  64.900  95.162   4.1043  111.054  4.1043  0.82   1.74   0.37  -0.45  -7.832344      2.867026 
1 1 1 11  11 1  o 312.721 3.1199 304.149 121.900 121.900 882.466  27.489  1081.14  27.489  -5.37  8.64   0.78  1.59   -31.76559      6.239779 
1 1 1 11  11 2  o 96.728  1.7001 88.690  172.400 172.400 104.420  4.6292  83.374   4.6292  -1.55  0.21   -0.21 0.06   10.87915       3.400197 
1 1 1 11  11 3  o 126.126 2.0326 118.633 325.400 325.400 180.254  7.2063  139.402  7.2063  3.82   -2.63  -0.34 0.89   16.19485       4.065202 
1 1 1 11  11 4  o 50.428  2.2106 39.461  84.600  84.600  31.021   3.1021  20.426   3.1021  0.28   2.97   0.98  -0.19  10.50488       4.421268 
1 1 1 11  11 5  o 250.365 2.9186 240.458 133.800 133.800 640.266  20.665  615.116  20.665  -0.20  0.21   0.00  0.05   5.022766       5.837165 
1 1 1 11  11 6  o 286.370 3.1114 279.394 50.100  50.100  836.842  25.198  805.869  25.198  0.61   0.73   0.09  -0.52  5.407867       6.222815 
1 1 1 11  11 7  o 286.001 3.0623 279.051 341.600 341.600 805.153  24.769  833.263  24.769  0.79   -0.26  -0.39 0.29   -4.914215      6.124506 
1 1 1 11  11 8  o 268.156 2.8504 261.365 296.400 296.400 724.786  21.619  715.241  21.619  0.01   -0.03  0.00  0.00   1.779724       5.700854 
1 1 1 11  11 9  o 152.820 1.9765 139.093 317.900 317.900 230.030  8.5426  237.380  8.5426  0.37   -0.33  -0.05 0.49   -2.404633      3.953083 
1 1 1 11  11 10 o 112.810 1.8820 102.855 202.200 202.200 144.795  5.9655  111.006  5.9655  -3.71  -1.51  -0.56 -0.55  14.97589       3.764062 
1 1 1 11  11 11 o 198.619 2.6936 191.285 242.600 242.600 385.420  15.129  404.796  15.129  -0.21  -0.41  0.08  -0.11  -4.877686      5.387157 
1 1 1 11  11 12 o 200.080 2.4662 193.730 61.200  61.200  375.875  13.935  426.606  13.935  1.32   2.41   0.34  -0.54  -12.67760      4.932367 
1 1 1 11  11 13 o 380.960 3.8712 371.424 148.800 148.800 1438.21  41.711  1474.10  41.711  -0.44  0.27   -0.13 0.24   -4.710266      7.742470 
1 1 1 11  11 14 o 283.848 3.2518 276.865 311.300 311.300 818.898  26.105  796.324  26.105  0.63   -0.72  0.14  1.05   3.976318       6.503624 
1 1 1 11  11 15 o 167.867 2.3181 163.535 313.400 313.400 306.675  10.977  258.617  10.977  1.23   -1.30  0.01  0.21   14.31438       4.636292 
1 1 1 11  11 16 o 355.908 3.8307 347.099 185.200 185.200 1262.83  38.561  1279.58  38.561  -0.35  -0.03  -0.51 -0.09  -2.353302      7.661321 
1 1 1 11  11 17 o 53.773  3.2974 47.365  117.600 117.600 37.702   4.8679  21.428   4.8679  -0.85  1.63   0.16  0.23   15.13201       6.594751 
1 1 1 11  11 18 o 145.043 2.8614 140.402 283.500 283.500 189.751  11.692  233.037  11.692  0.87   -3.65  0.93  0.47   -14.92168      5.722895 
1 1 1 11  11 19 o 223.392 3.3536 217.990 131.400 131.400 502.582  21.189  498.621  21.189  -0.08  0.09   0.05  0.37   0.8865662      6.707186 
1 1 1 11  11 20 o 109.524 3.0699 103.316 331.900 331.900 93.205   9.3062  150.808  9.3062  5.95   -3.17  -0.65 0.97   -26.29691      6.139867 
1 1 1 11  11 21 o 93.022  6.6696 85.752  0.0000  0.0000  87.096   12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  11 22 o 254.882 3.6807 248.583 40.000  40.000  650.432  26.535  654.011  26.535  0.06   0.05   -0.05 -0.29  -0.7021484     7.361396 
1 1 1 11  11 23 o 116.367 2.8264 111.484 100.000 100.000 120.885  9.2585  151.428  9.2585  -0.47  2.65   0.65  0.24   -13.12379      5.652862 
1 1 1 11  11 24 o 70.313  3.9354 62.830  138.600 138.600 36.509   7.5881  64.857   7.5881  -1.39  1.22   -0.03 0.20   -20.15848      7.870774 
1 1 1 11  11 25 o 113.584 2.5680 108.290 225.000 225.000 114.729  8.2085  144.699  8.2085  -0.29  -0.29  -0.00 -0.01  -13.19317      5.136073 
1 1 1 11  11 26 o 215.484 2.7468 210.078 190.400 190.400 430.280  16.703  502.296  16.703  -2.29  -0.42  -0.32 -0.12  -16.71025      5.493586 
1 1 1 11  11 27 o 82.066  3.4048 79.120  79.400  79.400  95.305   7.4927  44.670   7.4927  0.67   3.56   0.28  -0.11  30.85043       6.809589 
1 1 1 11  11 28 o 69.489  3.5334 58.481  187.800 187.800 43.954   6.9200  53.356   6.9200  -0.22  -0.03  -0.02 -0.01  -6.764832      7.066720 
1 1 1 11  11 29 o 86.559  3.6803 76.659  48.200  48.200  87.860   8.9244  63.903   8.9244  0.60   0.67   0.01  -0.10  13.83881       7.360696 
1 1 1 11  11 30 o 20.065  9.1828 10.023  0.0000  0.0000  -5.6314  8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  11 31 o 73.455  4.0843 67.458  109.800 109.800 48.726   8.4472  60.610   8.4472  -0.04  0.10   0.00  0.00   -8.088814      8.168643 
1 1 1 11  11 32 o 49.672  9.8622 43.952  0.0000  0.0000  26.344   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  11 33 o 39.019  10.694 33.850  0.0000  0.0000  16.465   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  11 34 o 66.764  6.9337 62.575  0.0000  0.0000  45.529   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  11 35 o 96.765  7.7925 93.944  0.0000  0.0000  96.450   15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  11 36 o 33.761  14.089 17.390  0.0000  0.0000  5.6314   15.844  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  11 37 o 57.484  13.946 54.658  0.0000  0.0000  38.370   15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  11 38 o 94.650  9.9583 91.165  0.0000  0.0000  95.591   18.851  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  11 39 o 28.789  13.116 18.503  0.0000  0.0000  -5.8223  16.751  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  11 40 o 35.476  14.537 32.461  0.0000  0.0000  9.3539   16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  12 0  o 190.764 2.0792 184.772 262.800 262.800 374.682  11.215  353.826  11.215  -0.07  -0.53  0.11  -0.03  5.466278       4.158414 
1 1 1 11  12 1  o 55.235  1.4308 48.376  221.300 221.300 21.380   2.1476  41.281   2.1476  -5.81  -5.11  -0.22 -1.74  -18.01464      2.861682 
1 1 1 11  12 2  o 200.973 2.5983 194.938 70.000  70.000  430.805  14.747  378.786  14.747  1.43   3.94   1.15  -0.96  12.94188       5.196608 
1 1 1 11  12 3  o 176.983 2.4101 172.272 79.900  79.900  342.993  12.026  285.438  12.026  0.48   2.71   0.36  -0.13  16.26012       4.820222 
1 1 1 11  12 4  o 281.537 3.4300 273.915 283.700 283.700 764.158  27.298  825.149  27.298  0.59   -2.44  0.92  0.48   -10.83188      6.860007 
1 1 1 11  12 5  o 275.945 3.5281 268.776 187.600 187.600 763.824  27.537  762.774  27.537  -0.04  -0.01  -0.92 -0.25  0.1902466      7.056278 
1 1 1 11  12 6  f 87.656  1.6956 74.948  30.500  30.500  72.970   4.1997  80.892   4.1997  0.88   0.52   -0.26 -0.47  -4.518936      3.391240 
1 1 1 11  12 7  o 85.289  1.6632 79.137  198.900 198.900 76.311   4.0088  69.343   4.0088  -1.16  -0.40  -0.73 -0.56  4.084770       3.326463 
1 1 1 11  12 8  o 95.730  1.8011 92.195  107.700 107.700 85.378   4.8679  98.264   4.8679  -1.01  3.17   2.14  1.52   -6.730118      3.602293 
1 1 1 11  12 9  o 127.382 2.5353 120.444 5.0000  5.0000  174.813  9.1153  150.617  9.1153  1.46   0.13   -0.33 -0.06  9.497475       5.070538 
1 1 1 11  12 10 o 178.905 2.2779 174.687 133.600 133.600 296.557  11.502  345.236  11.502  -3.49  3.66   0.08  1.75   -13.60457      4.555741 
1 1 1 11  12 11 o 214.257 2.5937 208.501 175.100 175.100 435.482  15.701  484.686  15.701  -2.24  0.19   -0.54 0.09   -11.48236      5.187420 
1 1 1 11  12 12 o 201.605 2.3867 196.430 90.000  90.000  423.647  13.601  390.669  13.601  0.00   0.75   0.12  -0.00  8.178680       4.773459 
1 1 1 11  12 13 o 256.955 3.0026 250.446 88.400  88.400  636.591  21.810  687.370  21.810  0.01   0.47   0.04  -0.00  -9.880814      6.005132 
1 1 1 11  12 14 o 57.072  2.6349 45.057  299.900 299.900 26.916   4.1997  38.895   4.1997  1.75   -3.05  0.86  1.48   -10.49440      5.269823 
1 1 1 11  12 15 o 151.313 2.1464 145.592 142.900 142.900 248.356  9.1630  210.893  9.1630  -0.82  0.62   -0.02 0.08   12.37941       4.292761 
1 1 1 11  12 16 o 53.145  2.7969 31.993  122.300 122.300 29.828   4.1997  26.821   4.1997  -0.34  0.54   0.35  0.74   2.828712       5.593806 
1 1 1 11  12 17 o 178.550 3.1094 173.979 280.200 280.200 314.693  15.701  324.762  15.701  0.04   -0.22  0.11  0.04   -2.819885      6.218709 
1 1 1 11  12 18 o 76.130  3.4607 68.384  54.000  54.000  55.312   7.4450  61.087   7.4450  0.19   0.26   0.05  -0.14  -3.792595      6.921420 
1 1 1 11  12 19 o 77.582  5.1057 64.805  0.0000  0.0000  60.419   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  12 20 o 148.629 3.0538 144.388 271.700 271.700 222.299  12.838  220.724  12.838  0.00   -0.11  0.73  0.04   0.5298004      6.107650 
1 1 1 11  12 21 o 312.776 4.0677 304.922 95.000  95.000  974.144  35.984  991.993  35.984  -0.02  0.28   0.25  0.04   -2.853302      8.135322 
1 1 1 11  12 22 o 272.365 3.7852 265.616 338.400 338.400 747.836  29.159  742.682  29.159  0.10   -0.04  -0.20 0.19   0.9461975      7.570321 
1 1 1 11  12 23 o 216.799 3.3392 211.286 152.900 152.900 463.305  20.474  480.104  20.474  -0.15  0.08   -0.02 0.03   -3.874283      6.678430 
1 1 1 11  12 24 o 203.598 3.3180 198.180 218.200 218.200 348.338  18.899  489.983  18.899  -4.34  -3.41  -0.13 -0.52  -34.78545      6.635963 
1 1 1 11  12 25 o 208.751 2.7901 203.330 282.200 282.200 396.301  16.417  479.722  16.417  0.56   -2.61  0.30  0.13   -19.98112      5.580132 
1 1 1 11  12 26 o 224.372 2.9823 218.697 274.500 274.500 474.330  18.899  537.230  18.899  0.06   -0.79  0.06  0.01   -14.01700      5.964662 
1 1 1 11  12 27 o 129.006 2.9216 125.527 131.400 131.400 178.393  10.642  156.153  10.642  -0.82  0.94   0.05  0.39   8.619514       5.843112 
1 1 1 11  12 28 o 117.477 2.9165 111.655 217.500 217.500 142.600  9.6880  134.725  9.6880  -0.33  -0.25  -0.08 -0.28  3.351486       5.833087 
1 1 1 11  12 29 o 134.495 2.9173 131.085 49.500  49.500  167.846  11.072  196.289  11.072  0.15   0.17   0.00  -0.01  -10.57414      5.834583 
1 1 1 11  12 30 o 36.091  8.6870 27.934  0.0000  0.0000  13.888   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  12 31 o 126.906 4.9640 123.144 0.0000  0.0000  162.596  12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  12 32 o 31.076  11.308 19.874  0.0000  0.0000  8.6858   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  12 33 o 45.662  11.412 39.835  0.0000  0.0000  23.003   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  12 34 f 101.246 7.2119 98.480  0.0000  0.0000  105.232  14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  12 35 o 44.410  13.367 40.461  0.0000  0.0000  22.383   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  12 36 o 46.907  14.934 41.196  0.0000  0.0000  25.723   15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  12 37 o 24.803  11.588 16.612  0.0000  0.0000  -10.4516 14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  12 38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  12 39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  13 0  o 194.341 2.1272 189.055 273.600 273.600 339.461  11.645  418.731  11.645  0.32   -5.02  0.73  0.09   -20.39452      4.254446 
1 1 1 11  13 1  o 290.332 2.9766 282.970 257.900 257.900 819.232  24.435  870.296  24.435  -0.07  -0.33  0.02  -0.01  -8.794220      5.953162 
1 1 1 11  13 2  o 150.117 1.9333 144.993 321.900 321.900 223.301  8.2085  227.787  8.2085  0.32   -0.25  -0.20 0.83   -1.494186      3.866664 
1 1 1 11  13 3  f 80.909  1.7565 67.170  224.000 224.000 79.079   3.9611  53.212   3.9611  -2.53  -2.44  -0.02 -0.51  15.98485       3.512932 
1 1 1 11  13 4  o 161.728 2.2019 155.459 241.200 241.200 268.496  10.070  255.276  10.070  -0.09  -0.17  0.02  -0.02  4.086975       4.403768 
1 1 1 11  13 5  o 212.602 2.5636 207.842 67.300  67.300  447.747  15.415  457.626  15.415  0.24   0.57   0.73  -0.74  -2.323334      5.127177 
1 1 1 11  13 6  o 232.652 3.0425 226.392 143.500 143.500 490.508  19.949  596.981  19.949  -5.86  4.33   -0.52 1.71   -22.88226      6.085093 
1 1 1 11  13 7  o 46.430  2.2260 30.536  113.200 113.200 19.376   2.9112  23.910   2.9112  -0.45  1.05   0.50  0.53   -4.882359      4.451969 
1 1 1 11  13 8  o 55.575  2.0772 49.396  331.200 331.200 34.982   3.2452  27.107   3.2452  2.09   -1.15  -0.77 1.21   7.084507       4.154299 
1 1 1 11  13 9  o 105.719 1.9157 100.719 43.700  43.700  114.633  5.7269  109.145  5.7269  0.44   0.42   -0.03 -0.65  2.595673       3.831314 
1 1 1 11  13 10 o 85.936  1.9525 80.964  143.200 143.200 89.196   4.6770  60.085   4.6770  -4.04  3.03   -0.30 1.04   16.93801       3.904912 
1 1 1 11  13 11 o 116.030 1.9570 108.032 89.000  89.000  149.567  6.3950  120.742  6.3950  0.09   4.96   1.94  -0.07  12.42146       3.914017 
1 1 1 11  13 12 o 177.856 2.4287 174.026 155.900 155.900 318.749  12.217  314.931  12.217  -0.44  0.20   -1.92 2.15   1.073318       4.857366 
1 1 1 11  13 13 o 225.056 2.5887 219.306 118.300 118.300 531.646  16.465  483.875  16.465  -0.70  1.29   0.16  0.24   10.61331       5.177422 
1 1 1 11  13 14 o 62.213  1.9006 52.826  216.200 216.200 40.900   3.3407  36.652   3.3407  -0.37  -0.27  -0.06 -0.20  3.413605       3.801255 
1 1 1 11  13 15 f 208.089 3.1393 202.892 263.900 263.900 448.606  18.469  420.163  18.469  -0.08  -0.76  0.22  -0.05  6.834473       6.278570 
1 1 1 11  13 16 o 167.439 3.2955 162.344 145.600 145.600 277.229  15.606  285.295  15.606  -0.43  0.30   -0.33 0.84   -2.408447      6.590925 
1 1 1 11  13 17 o 160.674 4.5092 156.638 286.500 286.500 272.600  20.474  247.115  20.474  0.16   -0.54  0.12  0.08   7.930557       9.018446 
1 1 1 11  13 18 o 84.786  3.5499 76.798  350.200 350.200 77.695   8.4949  66.814   8.4949  0.85   -0.15  -0.36 0.13   6.416794       7.099885 
1 1 1 11  13 19 o 188.909 3.2479 184.089 324.200 324.200 382.843  17.324  334.069  17.324  0.58   -0.42  -0.02 0.06   12.90941       6.495874 
1 1 1 11  13 20 o 182.148 3.1988 177.500 275.000 275.000 316.554  16.465  349.579  16.465  0.04   -0.46  0.05  0.01   -9.065460      6.397662 
1 1 1 11  13 21 o 52.889  4.0213 30.379  136.400 136.400 24.101   5.9655  32.452   5.9655  -0.12  0.12   -0.00 0.01   -7.895500      8.042654 
1 1 1 11  13 22 o 66.920  3.4908 60.665  312.600 312.600 37.797   6.5382  52.783   6.5382  0.55   -0.60  0.01  0.12   -11.19651      6.981573 
1 1 1 11  13 23 f 100.244 3.2064 92.462  343.500 343.500 92.680   9.0676  109.431  9.0676  0.46   -0.14  -0.06 0.04   -8.355171      6.412812 
1 1 1 11  13 24 o 60.841  3.5785 53.447  115.500 115.500 38.227   6.1564  36.223   6.1564  -0.04  0.09   0.06  0.07   1.647247       7.157056 
1 1 1 11  13 25 o 228.012 3.0119 222.190 145.000 145.000 527.733  19.424  516.565  19.424  -0.24  0.17   -0.10 0.26   2.448868       6.023898 
1 1 1 11  13 26 o 71.547  3.7052 53.548  231.500 231.500 49.347   7.4927  53.833   7.4927  -0.01  -0.01  0.00  -0.00  -3.135063      7.410457 
1 1 1 11  13 27 o 96.141  3.6567 93.317  249.900 249.900 87.049   9.9266  99.457   9.9266  -0.05  -0.13  0.01  -0.01  -6.453194      7.313300 
1 1 1 11  13 28 o 111.033 3.1090 108.218 104.300 104.300 106.950  9.6880  142.504  9.6880  -0.37  1.43   0.15  0.08   -16.01071      6.218053 
1 1 1 11  13 29 o 36.944  8.8807 30.214  0.0000  0.0000  14.604   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  13 30 f 199.270 3.1445 194.197 266.300 266.300 440.780  17.658  361.987  17.658  -0.09  -1.42  0.10  -0.01  19.77026       6.289060 
1 1 1 11  13 31 o 68.856  6.8270 63.255  0.0000  0.0000  48.440   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  13 32 o 55.550  8.9349 48.464  0.0000  0.0000  32.071   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  13 33 o 33.608  12.499 19.890  0.0000  0.0000  10.404   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  13 34 o 95.226  7.2418 92.024  0.0000  0.0000  93.682   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  13 35 o 143.789 6.3559 140.150 0.0000  0.0000  212.420  18.278  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  13 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  13 37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  13 38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  14 0  o 177.226 2.0292 171.443 259.900 259.900 327.483  10.165  301.664  10.165  -0.27  -1.52  0.53  -0.19  7.284103       4.058344 
1 1 1 11  14 1  o 181.057 2.0777 176.193 134.000 134.000 294.171  10.595  364.087  10.595  -3.07  3.18   0.02  0.66   -19.30762      4.155392 
1 1 1 11  14 2  o 145.173 1.8370 141.939 153.300 153.300 204.880  7.5404  217.097  7.5404  -1.04  0.52   -0.53 0.72   -4.207870      3.673930 
1 1 1 11  14 3  o 116.678 1.8704 111.585 132.600 132.600 114.538  6.1087  159.876  6.1087  -4.81  5.23   0.13  1.57   -19.42868      3.740809 
1 1 1 11  14 4  o 148.945 2.4341 145.207 358.900 358.900 245.874  10.213  199.725  10.213  2.53   -0.05  -0.38 0.01   15.49200       4.868244 
1 1 1 11  14 5  o 153.699 2.1197 147.954 272.000 272.000 244.681  9.2107  228.503  9.2107  0.02   -0.57  0.15  0.01   5.263046       4.239352 
1 1 1 11  14 6  o 193.346 2.4874 188.441 349.100 349.100 368.716  13.601  380.266  13.601  0.09   -0.02  -0.01 0.00   -2.986664      4.974739 
1 1 1 11  14 7  o 168.555 2.4426 163.602 119.800 119.800 315.122  11.597  255.610  11.597  -2.48  4.33   0.58  0.99   17.65358       4.885114 
1 1 1 11  14 8  o 201.268 2.5606 196.092 351.700 351.700 381.268  14.556  431.235  14.556  1.46   -0.21  -0.20 0.06   -12.41310      5.121156 
1 1 1 11  14 9  o 95.367  2.0653 91.686  287.200 287.200 69.677   5.4405  115.301  5.4405  3.13   -10.12 2.04  1.39   -23.92036      4.130508 
1 1 1 11  14 10 o 107.682 2.1311 100.376 358.300 358.300 115.110  6.4905  117.115  6.4905  0.12   -0.00  -0.22 0.01   -0.9307022     4.262165 
1 1 1 11  14 11 o 128.322 2.0669 123.767 322.200 322.200 155.581  7.4927  174.432  7.4927  0.31   -0.24  -0.01 0.04   -7.345215      4.133851 
1 1 1 11  14 12 o 198.489 2.6697 193.451 50.600  50.600  386.135  14.985  403.555  14.985  0.10   0.12   0.00  -0.02  -4.387970      5.339439 
1 1 1 11  14 13 o 167.191 2.8264 162.321 104.800 104.800 227.739  13.172  338.030  13.172  -2.45  9.31   1.21  0.69   -32.98337      5.652857 
1 1 1 11  14 14 o 133.068 2.8333 129.486 10.0000 10.0000 209.079  10.547  148.470  10.547  3.05   0.54   -0.28 -0.10  22.77401       5.666555 
1 1 1 11  14 15 o 307.922 4.4530 300.231 130.000 130.000 885.377  38.704  1024.68  38.704  -2.11  2.52   0.10  0.59   -22.62042      8.905966 
1 1 1 11  14 16 o 198.696 3.3886 193.503 206.000 206.000 363.944  18.994  429.946  18.994  -2.17  -1.06  -0.26 -0.33  -16.60887      6.777266 
1 1 1 11  14 17 o 223.456 3.4230 217.763 45.200  45.200  523.295  21.619  479.532  21.619  0.46   0.47   0.00  -0.09  9.792313       6.846080 
1 1 1 11  14 18 o 24.477  6.4432 4.2063  0.0000  0.0000  6.2519   3.1975  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  14 19 o 90.058  3.2100 83.604  326.800 326.800 75.690   8.1608  87.335   8.1608  0.73   -0.48  -0.15 0.35   -6.465065      6.419981 
1 1 1 11  14 20 o 169.104 3.3071 164.617 19.000  19.000  257.137  15.749  318.749  15.749  2.73   0.94   -0.42 -0.33  -18.21713      6.614142 
1 1 1 11  14 21 o 155.715 3.3424 151.279 176.200 176.200 259.046  14.699  228.598  14.699  -1.07  0.07   -0.26 0.03   9.776855       6.684764 
1 1 1 11  14 22 o 116.704 3.5744 113.116 171.900 171.900 143.840  11.788  130.287  11.788  -0.20  0.03   -0.03 0.01   5.806839       7.148860 
1 1 1 11  14 23 o 129.967 2.4927 126.684 214.700 214.700 168.943  9.1630  169.945  9.1630  -0.01  -0.01  -0.01 -0.03  -0.3855743     4.985304 
1 1 1 11  14 24 o 23.916  8.6984 17.636  0.0000  0.0000  4.8201   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  14 25 o 54.962  6.8596 49.595  0.0000  0.0000  30.639   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  14 26 o 123.347 2.8183 120.305 154.700 154.700 150.331  9.8312  155.676  9.8312  -0.20  0.09   -0.12 0.14   -2.166687      5.636519 
1 1 1 11  14 27 o 32.140  8.9053 25.039  0.0000  0.0000  10.977   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  14 28 o 57.161  5.3434 39.308  0.0000  0.0000  33.073   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  14 29 o 151.189 3.0251 147.384 232.000 232.000 235.996  12.933  225.115  12.933  -0.13  -0.17  0.02  -0.06  3.598511       6.050122 
1 1 1 11  14 30 o 44.452  9.7667 33.303  0.0000  0.0000  21.428   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  14 31 o 63.363  8.5487 57.813  0.0000  0.0000  41.854   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  14 32 o 25.271  11.245 17.838  0.0000  0.0000  -2.6725  11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  14 33 o 100.624 7.9679 98.078  0.0000  0.0000  105.661  16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  14 34 o 163.934 7.2925 159.785 0.0000  0.0000  278.852  23.910  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  14 35 o 52.453  15.443 45.175  0.0000  0.0000  33.836   17.276  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  14 36 f 142.670 8.4965 139.003 0.0000  0.0000  215.522  24.244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  15 0  o 164.936 1.8653 161.115 145.200 145.200 253.606  8.6858  291.690  8.6858  -3.60  2.50   -0.60 1.60   -11.54506      3.730592 
1 1 1 11  15 1  o 144.755 1.8894 139.882 163.400 163.400 201.539  7.7313  218.147  7.7313  -1.58  0.47   -0.82 0.54   -5.736557      3.778840 
1 1 1 11  15 2  o 80.956  1.9595 75.512  266.600 266.600 64.189   4.4861  67.052   4.4861  -0.01  -0.10  0.04  -0.00  -1.768517      3.919023 
1 1 1 11  15 3  f 134.223 2.0894 129.322 309.200 309.200 170.089  7.9222  190.992  7.9222  1.07   -1.31  0.12  0.59   -7.786697      4.178789 
1 1 1 11  15 4  o 128.493 2.0764 123.689 132.300 132.300 198.150  7.4450  135.441  7.4450  -4.23  4.65   0.08  0.84   24.40187       4.152883 
1 1 1 11  15 5  o 292.716 3.6828 285.028 157.900 157.900 938.208  30.400  785.586  30.400  -5.92  2.41   -0.94 0.92   26.06992       7.365591 
1 1 1 11  15 6  o 242.291 2.8413 236.159 267.900 267.900 587.770  19.471  589.106  19.471  -0.00  -0.00  0.00  -0.00  -0.2757568     5.682575 
1 1 1 11  15 7  o 312.599 3.9195 304.661 6.6000  6.6000  896.640  34.552  1070.36  34.552  2.44   0.28   -0.18 -0.04  -27.78571      7.839001 
1 1 1 11  15 8  o 253.673 2.9668 247.255 314.500 314.500 655.252  21.285  635.160  21.285  0.33   -0.33  0.00  0.24   3.960190       5.933658 
1 1 1 11  15 9  o 182.805 2.5131 178.366 343.400 343.400 352.442  12.981  317.604  12.981  1.57   -0.47  -0.36 0.24   9.528870       5.026260 
1 1 1 11  15 10 o 321.356 3.6913 313.225 22.100  22.100  1025.54  33.550  1048.31  33.550  0.09   0.04   -0.01 -0.01  -3.541931      7.382640 
1 1 1 11  15 11 o 138.586 2.2936 133.762 179.100 179.100 178.488  8.9721  206.788  8.9721  -3.00  0.05   -1.17 0.04   -10.21042      4.587182 
1 1 1 11  15 12 o 225.432 4.0962 219.769 151.600 151.600 529.499  26.105  492.751  26.105  -0.46  0.25   -0.06 0.09   8.150482       8.192342 
1 1 1 11  15 13 o 254.065 4.2150 247.624 166.400 166.400 615.116  30.257  683.982  30.257  -1.25  0.30   -0.21 0.11   -13.55283      8.430071 
1 1 1 11  15 14 o 250.081 4.0978 243.747 156.400 156.400 604.807  28.969  653.438  28.969  -0.07  0.03   -0.00 0.00   -9.723053      8.195541 
1 1 1 11  15 15 o 143.256 3.5007 139.060 39.900  39.900  178.154  14.079  236.139  14.079  1.07   0.90   -0.02 -0.11  -20.23814      7.001395 
1 1 1 11  15 16 o 136.995 2.9278 132.674 114.200 114.200 171.854  11.311  205.404  11.311  -0.19  0.42   0.02  0.02   -12.24503      5.855569 
1 1 1 11  15 17 o 153.195 3.0698 148.650 179.600 179.600 266.587  13.220  206.407  13.220  -3.75  0.03   -0.72 0.01   19.64169       6.139567 
1 1 1 11  15 18 o 151.354 2.9938 147.512 3.7000  3.7000  202.350  12.742  259.285  12.742  1.10   0.07   -0.07 -0.01  -18.80850      5.987657 
1 1 1 11  15 19 o 119.427 3.1632 115.694 335.800 335.800 128.951  10.642  158.348  10.642  1.19   -0.53  -0.15 0.17   -12.30795      6.326380 
1 1 1 11  15 20 o 127.406 3.1653 123.049 108.700 108.700 164.839  11.406  161.451  11.406  -0.01  0.03   0.01  0.01   1.329773       6.330634 
1 1 1 11  15 21 o 134.010 2.4992 130.505 19.600  19.600  195.096  9.4494  165.889  9.4494  1.27   0.45   -0.20 -0.16  10.89734       4.998348 
1 1 1 11  15 22 o 87.591  2.7517 83.562  199.100 199.100 67.720   6.7768  87.001   6.7768  -1.33  -0.46  -0.23 -0.18  -11.00601      5.503320 
1 1 1 11  15 23 o 22.965  8.1252 14.689  0.0000  0.0000  4.7247   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  15 24 o 36.556  6.9735 30.853  0.0000  0.0000  14.031   4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  15 25 o 48.549  5.5049 42.746  0.0000  0.0000  23.862   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  15 26 o 25.211  8.9162 15.921  0.0000  0.0000  5.8223   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  15 27 f 24.791  9.6698 19.853  0.0000  0.0000  4.2474   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  15 28 f 52.540  6.6309 48.197  0.0000  0.0000  28.205   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  15 29 o 84.889  5.7906 82.193  0.0000  0.0000  73.495   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  15 30 o 64.631  7.9748 61.556  0.0000  0.0000  43.429   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  15 31 o 59.116  9.8489 53.002  0.0000  0.0000  37.273   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  15 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  15 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  15 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  16 0  o 71.676  1.5102 66.581  172.400 172.400 55.599   3.0543  47.390   3.0543  -0.42  0.06   -0.06 0.02   5.726112       3.020413 
1 1 1 11  16 1  o 74.454  1.7514 59.600  130.200 130.200 61.087   3.6748  50.158   3.6748  -1.19  1.41   0.12  0.71   7.339333       3.502759 
1 1 1 11  16 2  o 73.481  1.7005 68.125  122.300 122.300 56.458   3.5316  51.685   3.5316  -0.41  0.65   0.27  0.57   3.247383       3.400927 
1 1 1 11  16 3  o 144.478 2.0672 140.890 12.300  12.300  207.504  8.4472  210.559  8.4472  0.11   0.02   -0.14 -0.06  -1.057022      4.134310 
1 1 1 11  16 4  o 60.420  2.3536 47.868  141.900 141.900 40.088   4.0088  33.216   4.0088  -0.32  0.25   -0.02 0.07   5.687050       4.707193 
1 1 1 11  16 5  o 225.287 2.7189 219.783 95.200  95.200  502.391  17.324  515.134  17.324  -0.04  0.43   0.37  0.07   -2.828018      5.437737 
1 1 1 11  16 6  o 309.208 3.7844 301.389 107.800 107.800 918.211  33.073  1003.54  33.073  -0.37  1.14   0.14  0.10   -13.79828      7.568848 
1 1 1 11  16 7  o 91.715  1.9213 84.317  196.600 196.600 75.595   4.9633  93.301   4.9633  -1.42  -0.42  -0.28 -0.18  -9.652489      3.842539 
1 1 1 11  16 8  o 226.701 2.7298 221.001 131.800 131.800 477.479  17.467  554.363  17.467  -1.11  1.24   0.02  0.17   -16.95706      5.459620 
1 1 1 11  16 9  o 38.704  3.3685 32.838  62.000  62.000  23.767   3.2452  8.5903   3.2452  1.79   3.37   0.44  -0.65  19.99782       6.736990 
1 1 1 11  16 10 o 137.288 3.6886 133.812 357.200 357.200 183.260  14.317  195.669  14.317  0.05   -0.00  -0.00 0.00   -4.519043      7.377117 
1 1 1 11  16 11 o 109.854 3.5309 105.075 129.400 129.400 133.771  10.929  109.288  10.929  -0.23  0.28   0.00  0.02   11.14322       7.061875 
1 1 1 11  16 12 o 79.923  4.8353 74.439  7.2000  7.2000  49.824   10.690  80.892   10.690  0.92   0.12   -0.08 -0.02  -19.43652      9.670674 
1 1 1 11  16 13 o 140.042 4.0608 136.232 61.800  61.800  193.998  16.083  200.871  16.083  0.19   0.35   0.39  -0.60  -2.453644      8.121650 
1 1 1 11  16 14 o 95.839  3.5445 92.441  348.900 348.900 86.381   9.5925  98.502   9.5925  0.12   -0.02  -0.01 0.00   -6.324089      7.088991 
1 1 1 11  16 15 o 98.850  3.3977 92.945  65.000  65.000  95.687   9.4971  100.793  9.4971  0.13   0.29   0.21  -0.25  -2.582947      6.795344 
1 1 1 11  16 16 o 183.148 3.3763 178.512 223.600 223.600 317.651  17.467  357.549  17.467  -0.69  -0.66  -0.01 -0.17  -10.89211      6.752698 
1 1 1 11  16 17 o 130.701 3.2411 127.450 262.000 262.000 167.464  11.979  176.150  11.979  -0.04  -0.31  0.18  -0.05  -3.322784      6.482214 
1 1 1 11  16 18 o 176.096 3.0281 171.652 224.900 224.900 306.675  15.081  316.745  15.081  -0.17  -0.17  -0.00 -0.13  -2.859161      6.056223 
1 1 1 11  16 19 o 82.947  3.4697 79.356  257.400 257.400 53.928   7.9699  86.571   7.9699  -0.52  -2.33  0.30  -0.14  -19.67727      6.939491 
1 1 1 11  16 20 o 149.085 2.8209 145.311 37.300  37.300  212.277  11.883  234.946  11.883  0.06   0.05   -0.00 -0.00  -7.602676      5.641718 
1 1 1 11  16 21 o 110.848 3.1695 107.831 187.000 187.000 108.859  9.8789  139.641  9.8789  -0.37  -0.05  -0.01 -0.00  -13.88485      6.339044 
1 1 1 11  16 22 o 39.454  6.0481 35.522  0.0000  0.0000  15.797   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  16 23 o 58.355  4.5798 50.794  0.0000  0.0000  34.361   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  16 24 o 86.768  3.3532 82.215  63.200  63.200  65.239   8.1608  87.717   8.1608  0.34   0.68   0.04  -0.05  -12.95303      6.706474 
1 1 1 11  16 25 o 125.739 3.0072 122.559 259.100 259.100 164.934  10.690  154.197  10.690  -0.06  -0.32  0.09  -0.04  4.269943       6.014369 
1 1 1 11  16 26 o 106.883 3.9516 104.177 0.0000  0.0000  115.206  8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  16 27 o 54.934  7.8188 52.302  0.0000  0.0000  31.307   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  16 28 o 120.204 6.2730 117.159 0.0000  0.0000  148.183  15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  16 29 o 53.805  11.893 49.105  0.0000  0.0000  32.739   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  16 30 o 59.024  13.746 55.820  0.0000  0.0000  40.852   15.940  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  16 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  16 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  17 0  o 149.707 1.8146 145.973 293.900 293.900 226.164  7.6836  222.633  7.6836  0.05   -0.10  0.08  0.09   1.179504       3.629236 
1 1 1 11  17 1  o 197.915 2.7956 192.865 356.200 356.200 427.321  15.606  359.792  15.606  2.08   -0.14  -0.27 0.04   17.06027       5.591174 
1 1 1 11  17 2  o 202.690 2.6587 197.572 264.900 264.900 435.435  15.224  389.047  15.224  -0.07  -0.75  0.07  -0.01  11.44307       5.317420 
1 1 1 11  17 3  o 51.218  2.5452 44.375  38.400  38.400  32.071   3.6270  21.094   3.6270  0.58   0.46   -0.02 -0.08  10.71550       5.090437 
1 1 1 11  17 4  o 88.008  1.9162 79.809  280.700 280.700 90.389   4.7247  65.716   4.7247  0.04   -0.21  0.00  0.00   14.01775       3.832429 
1 1 1 11  17 5  o 65.045  2.2117 58.652  137.700 137.700 54.453   3.9611  31.832   3.9611  -1.53  1.40   -0.02 0.22   17.38890       4.423461 
1 1 1 11  17 6  o 213.332 2.9453 207.960 181.300 181.300 433.239  17.753  480.820  17.753  -0.84  -0.02  -0.11 -0.00  -11.15186      5.890534 
1 1 1 11  17 7  o 96.520  1.9606 90.511  159.000 159.000 99.027   5.3451  87.765   5.3451  -0.52  0.20   -0.10 0.09   5.834496       3.921206 
1 1 1 11  17 8  o 181.799 2.4882 177.204 155.200 155.200 321.708  12.790  341.227  12.790  -0.15  0.07   -0.01 0.01   -5.368347      4.976320 
1 1 1 11  17 9  o 177.861 4.2412 173.343 264.200 264.200 325.287  21.333  312.593  21.333  -0.01  -0.11  0.03  -0.01  3.568680       8.482346 
1 1 1 11  17 10 o 47.675  2.5526 41.301  0.0000  0.0000  22.764   2.4339  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  17 11 o 131.227 6.4553 127.903 0.0000  0.0000  174.002  16.942  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  17 12 o 51.144  12.346 44.304  0.0000  0.0000  28.253   12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  17 13 o 82.256  7.8906 73.993  0.0000  0.0000  68.818   12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  17 14 o 187.567 6.9080 182.817 0.0000  0.0000  356.642  25.914  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  17 15 o 161.799 6.4891 157.704 0.0000  0.0000  265.203  20.999  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  17 16 o 114.736 6.8839 111.830 0.0000  0.0000  133.771  15.797  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  17 17 o 89.419  4.0227 86.040  314.000 314.000 77.122   10.165  84.758   10.165  0.34   -0.35  0.01  0.35   -4.269699      8.045317 
1 1 1 11  17 18 o 110.239 2.6925 106.879 1.3000  1.3000  108.334  8.3517  136.920  8.3517  0.68   0.02   -0.05 -0.00  -12.96582      5.384939 
1 1 1 11  17 19 o 140.628 2.6541 137.056 161.400 161.400 208.984  10.547  189.130  10.547  -0.63  0.21   -0.12 0.09   7.058762       5.308267 
1 1 1 11  17 20 o 138.923 2.6867 135.495 241.600 241.600 204.020  10.547  184.645  10.547  -0.55  -1.02  0.23  -0.35  6.973618       5.373418 
1 1 1 11  17 21 o 24.612  4.4271 11.745  0.0000  0.0000  6.2996   2.0999  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  17 22 o 53.939  5.5741 46.435  0.0000  0.0000  29.541   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  17 23 o 26.228  9.5106 15.266  0.0000  0.0000  6.1564   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  17 24 f 12.656  6.2542 8.0902  0.0000  0.0000  -12.8378 5.8223  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  17 25 o 50.173  9.1365 42.998  0.0000  0.0000  27.203   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  17 26 o 34.410  11.792 27.538  0.0000  0.0000  12.408   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  17 27 o 106.969 5.3092 104.260 0.0000  0.0000  116.638  11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  17 28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  17 29 o 56.920  13.997 52.590  0.0000  0.0000  38.657   15.844  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  17 30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  18 0  f 235.188 2.6545 229.147 136.200 136.200 554.172  17.658  556.224  17.658  -0.04  0.04   -0.01 0.24   -0.4363098     5.308954 
1 1 1 11  18 1  o 108.754 2.0507 105.650 96.200  96.200  137.493  6.2519  100.984  6.2519  -0.24  2.16   0.24  0.05   16.78506       4.101389 
1 1 1 11  18 2  o 70.793  2.0497 63.056  287.800 287.800 50.110   4.1043  50.349   4.1043  0.01   -0.02  0.17  0.12   -0.1685333     4.099489 
1 1 1 11  18 3  o 179.880 2.4040 175.388 176.300 176.300 342.325  12.217  307.295  12.217  -0.84  0.05   -0.12 0.02   9.736938       4.807931 
1 1 1 11  18 4  f 116.280 2.3516 113.086 148.100 148.100 154.101  7.6836  118.308  7.6836  -1.87  1.16   -0.14 0.29   15.39093       4.703271 
1 1 1 11  18 5  o 117.776 1.9649 114.543 247.100 247.100 160.592  6.4905  118.976  6.4905  -1.22  -2.90  0.31  -0.32  17.66716       3.929817 
1 1 1 11  18 6  o 38.176  2.5321 9.6222  227.600 227.600 16.369   2.7203  12.981   2.7203  -0.29  -0.32  0.01  -0.16  4.437916       5.064226 
1 1 1 11  18 7  o 102.723 4.2344 98.367  333.000 333.000 125.323  12.170  89.387   12.170  0.78   -0.40  -0.04 0.06   17.49182       8.468826 
1 1 1 11  18 8  o 63.762  10.104 59.974  0.0000  0.0000  41.902   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  18 9  o 112.101 7.1735 109.261 0.0000  0.0000  127.710  16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  18 10 o 35.940  12.787 28.420  0.0000  0.0000  12.122   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  18 11 o 61.340  8.5971 56.216  0.0000  0.0000  38.609   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  18 12 f 158.265 6.9356 154.257 0.0000  0.0000  254.894  21.953  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  18 13 o 57.195  10.946 52.760  0.0000  0.0000  35.220   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  18 14 o 36.478  12.947 16.528  0.0000  0.0000  12.838   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  18 15 o 116.391 6.4375 113.445 0.0000  0.0000  137.875  14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  18 16 o 68.581  4.9059 62.305  0.0000  0.0000  47.533   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  18 17 o 123.461 5.1798 120.336 0.0000  0.0000  154.387  12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  18 18 o 104.396 5.4172 101.752 0.0000  0.0000  110.577  11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  18 19 o 43.233  10.472 34.265  0.0000  0.0000  20.474   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  18 20 o 101.770 5.2287 99.195  0.0000  0.0000  105.232  10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  18 21 f 29.414  10.615 22.211  0.0000  0.0000  8.1131   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  18 22 f 84.881  3.4016 81.490  0.0000  0.0000  72.588   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  18 23 o 105.280 6.7089 102.061 0.0000  0.0000  114.251  14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  18 24 o 29.116  12.413 19.886  0.0000  0.0000  2.3862   12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  18 25 o 124.724 6.3327 121.155 0.0000  0.0000  160.401  15.797  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  18 26 o 101.195 8.6304 95.407  0.0000  0.0000  108.429  17.467  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  18 27 o 72.479  10.733 69.186  0.0000  0.0000  57.460   15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  19 0  o 70.860  2.2884 65.140  199.900 199.900 53.165   4.5815  47.724   4.5815  -0.37  -0.13  -0.13 -0.11  3.838928       4.576872 
1 1 1 11  19 1  o 181.155 2.5467 176.570 37.200  37.200  369.671  12.981  292.119  12.981  0.32   0.24   -0.00 -0.01  21.40477       5.093496 
1 1 1 11  19 2  o 57.735  2.6027 51.052  201.800 201.800 39.706   4.1997  27.823   4.1997  -1.74  -0.69  -0.41 -0.39  10.29123       5.205317 
1 1 1 11  19 3  o 149.108 2.3228 145.333 344.800 344.800 252.747  9.7357  195.573  9.7357  0.34   -0.09  -0.00 0.00   19.17178       4.645638 
1 1 1 11  19 4  o 102.391 2.0103 98.424  239.100 239.100 121.171  5.7746  90.294   5.7746  -0.53  -0.89  0.03  -0.06  15.07828       4.020526 
1 1 1 11  19 5  o 45.187  2.5875 40.463  0.0000  0.0000  20.474   2.3385  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  19 6  o 32.397  3.4618 17.624  0.0000  0.0000  10.547   2.2430  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  19 7  o 88.320  7.2948 84.922  0.0000  0.0000  79.747   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  19 8  o 35.425  12.505 27.347  0.0000  0.0000  12.170   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  19 9  o 65.278  8.5172 61.821  0.0000  0.0000  43.954   11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  19 10 o 90.070  7.8153 87.657  0.0000  0.0000  83.326   14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  19 11 o 43.573  12.528 38.985  0.0000  0.0000  20.951   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  19 12 o 89.152  8.1902 86.809  0.0000  0.0000  82.133   14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  19 13 o 143.462 7.3850 139.829 0.0000  0.0000  211.370  21.189  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  19 14 o 136.214 4.6423 132.764 0.0000  0.0000  187.556  12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  19 15 o 21.565  9.3924 14.585  0.0000  0.0000  -0.7159  7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  19 16 o 58.991  7.6451 55.290  0.0000  0.0000  36.032   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  19 17 o 89.550  5.8622 86.601  0.0000  0.0000  81.895   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  19 18 o 78.763  5.7562 75.351  0.0000  0.0000  63.378   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  19 19 o 43.392  11.027 33.194  0.0000  0.0000  21.142   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  19 20 o 116.083 5.9818 113.143 0.0000  0.0000  138.018  13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  19 21 o 91.764  7.4890 86.903  0.0000  0.0000  87.669   13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  19 22 o 27.031  10.961 19.259  0.0000  0.0000  4.5338   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  19 23 o 28.817  12.279 10.724  0.0000  0.0000  2.7203   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  19 24 o 51.257  13.732 41.536  0.0000  0.0000  31.450   14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  20 0  o 167.334 2.4049 163.014 279.300 279.300 330.489  11.263  236.616  11.263  0.72   -4.37  0.32  0.11   28.04973       4.809865 
1 1 1 11  20 1  f 20.932  6.1873 15.550  0.0000  0.0000  4.5338   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  20 2  o 76.291  6.2242 73.281  0.0000  0.0000  59.321   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  20 3  o 92.771  6.1474 89.038  0.0000  0.0000  87.669   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  20 4  o 18.347  8.8808 8.4708  0.0000  0.0000  -15.6535 10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  20 5  o 102.275 7.1160 99.626  0.0000  0.0000  107.236  14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  20 6  o 126.753 7.5114 123.542 0.0000  0.0000  165.316  19.042  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  20 7  o 62.903  12.234 59.693  0.0000  0.0000  43.906   14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  20 8  o 38.570  13.389 32.259  0.0000  0.0000  15.558   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  20 9  o 42.191  11.774 38.324  0.0000  0.0000  19.901   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  20 10 o 64.808  12.865 61.508  0.0000  0.0000  47.438   16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  20 11 o 163.991 7.7265 159.838 0.0000  0.0000  278.852  25.341  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  20 12 o 122.279 4.6444 119.184 0.0000  0.0000  151.572  11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  20 13 o 129.815 4.7976 126.528 0.0000  0.0000  171.139  12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  20 14 o 102.092 4.9785 99.506  0.0000  0.0000  105.995  10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  20 15 o 86.272  6.6381 83.767  0.0000  0.0000  76.645   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  20 16 o 27.280  11.105 17.591  0.0000  0.0000  4.2952   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  20 17 o 39.339  9.9870 26.930  0.0000  0.0000  17.276   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  20 18 o 28.860  11.108 22.643  0.0000  0.0000  7.0154   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  20 19 o 95.122  5.8951 92.226  0.0000  0.0000  92.967   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  20 20 o 100.545 6.0993 94.070  0.0000  0.0000  104.182  12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  21 0  o 40.763  8.1322 29.870  0.0000  0.0000  17.897   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  21 1  o 115.454 6.6137 112.531 0.0000  0.0000  137.255  15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  21 2  o 104.637 6.0204 101.987 0.0000  0.0000  112.199  12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  21 3  o 97.449  7.5174 94.981  0.0000  0.0000  98.646   14.651  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  21 4  o 85.374  7.7981 82.694  0.0000  0.0000  75.929   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  21 5  o 59.441  11.738 56.019  0.0000  0.0000  39.659   13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  21 6  o 141.185 7.5041 137.610 0.0000  0.0000  206.932  21.189  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  21 7  o 113.158 7.7180 110.293 0.0000  0.0000  133.198  17.467  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  21 8  o 52.338  12.918 49.914  0.0000  0.0000  31.593   13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  21 9  o 71.493  9.8795 68.458  0.0000  0.0000  54.644   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  21 10 o 127.080 5.5581 123.862 0.0000  0.0000  165.221  14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  21 11 o 21.182  9.1883 9.1987  0.0000  0.0000  -0.1909  7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  21 12 o 150.926 5.3597 147.104 0.0000  0.0000  232.989  16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  21 13 o 76.418  6.4637 73.811  0.0000  0.0000  60.323   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  21 14 o 47.100  10.362 41.891  0.0000  0.0000  24.864   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  21 15 o 49.899  9.5707 40.188  0.0000  0.0000  27.489   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  21 16 o 27.353  11.502 20.051  0.0000  0.0000  3.2452   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  22 0  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  22 1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  22 2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 11  22 3  o 94.181  7.5249 89.539  0.0000  0.0000  92.680   14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  22 4  o 38.848  12.679 29.543  0.0000  0.0000  17.038   11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  22 5  o 47.173  13.099 38.141  0.0000  0.0000  26.201   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  22 6  o 26.921  11.864 17.848  0.0000  0.0000  -0.6204  12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  22 7  o 36.465  13.777 27.093  0.0000  0.0000  13.410   13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 11  22 8  f 79.065  8.3600 75.873  0.0000  0.0000  66.289   13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  0  0  o 132.478 3.3188 119.230 0.0000  0.0000  175.863  8.7812  175.863  8.7812  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  1  o 102.348 3.2714 28.449  0.0000  0.0000  105.088  6.6814  105.088  6.6814  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  2  o 22.735  8.2502 0.5837  0.0000  0.0000  6.8723   3.4361  6.8723   3.4361  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  3  f 124.478 4.9242 122.591 0.0000  0.0000  155.724  12.217  155.724  12.217  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  4  o 96.816  3.2615 51.003  0.0000  0.0000  94.064   6.2996  94.064   6.2996  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  5  f 249.875 9.4067 249.872 0.0000  0.0000  627.715  46.865  627.715  46.865  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  6  o 616.831 15.569 616.831 0.0000  0.0000  3823.27  191.803 3823.27  191.803 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  7  o 553.314 14.062 553.314 0.0000  0.0000  3074.81  155.390 3074.81  155.390 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  8  o 239.354 5.6196 239.350 0.0000  0.0000  574.073  26.869  574.073  26.869  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  9  o 269.755 6.0751 269.478 0.0000  0.0000  729.128  32.739  729.128  32.739  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  10 o 89.926  3.1663 84.138  0.0000  0.0000  81.179   5.6792  81.179   5.6792  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  11 o 119.985 3.9471 111.646 0.0000  0.0000  144.461  9.4494  144.461  9.4494  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  12 o 398.794 8.4932 398.794 0.0000  0.0000  1594.13  67.673  1594.13  67.673  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  13 o 193.095 4.2432 187.925 0.0000  0.0000  373.489  16.369  373.489  16.369  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  14 o 135.746 5.6640 130.267 0.0000  0.0000  185.313  15.319  185.313  15.319  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  15 o 611.844 10.928 611.844 0.0000  0.0000  3754.02  133.627 3754.02  133.627 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  16 o 751.748 13.545 751.748 0.0000  0.0000  5674.87  203.495 5674.87  203.495 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  17 o 115.662 5.1174 76.897  0.0000  0.0000  134.630  11.788  134.630  11.788  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  18 o 173.096 4.6808 172.459 0.0000  0.0000  300.423  16.178  300.423  16.178  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  19 o 370.196 7.1866 370.196 0.0000  0.0000  1373.64  53.165  1373.64  53.165  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  20 o 199.780 4.4481 199.510 0.0000  0.0000  399.928  17.753  399.928  17.753  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  21 o 214.619 4.9647 214.619 0.0000  0.0000  461.683  21.285  461.683  21.285  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  22 o 204.365 4.6759 204.365 0.0000  0.0000  418.636  19.090  418.636  19.090  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  23 o 60.148  4.6160 30.728  0.0000  0.0000  36.843   5.4883  36.843   5.4883  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  24 f 166.478 5.6184 166.288 0.0000  0.0000  278.470  18.660  278.470  18.660  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  25 o 39.753  16.201 30.734  0.0000  0.0000  22.287   12.599  22.287   12.599  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  26 o 198.859 6.9301 198.859 0.0000  0.0000  397.923  27.489  397.923  27.489  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  27 o 224.707 6.8635 224.707 0.0000  0.0000  507.737  30.782  507.737  30.782  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  28 o 50.452  16.369 32.656  0.0000  0.0000  32.691   14.556  32.691   14.556  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  29 o 252.415 7.7966 252.415 0.0000  0.0000  641.602  39.277  641.602  39.277  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  30 o 31.036  15.983 9.9605  0.0000  0.0000  14.460   12.551  14.460   12.551  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  31 o 206.990 6.1449 206.990 0.0000  0.0000  430.758  25.389  430.758  25.389  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  32 o 62.684  8.1510 62.306  0.0000  0.0000  40.136   10.213  40.136   10.213  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  33 o 106.690 6.9031 106.685 0.0000  0.0000  115.683  14.604  115.683  14.604  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  34 o 111.657 7.3964 111.270 0.0000  0.0000  126.898  16.369  126.898  16.369  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  35 o 398.198 8.6382 398.198 0.0000  0.0000  1598.99  68.723  1598.99  68.723  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  36 o 23.702  15.504 16.465  0.0000  0.0000  -0.2863  17.515  -0.2863  17.515  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  37 o 69.566  15.029 68.798  0.0000  0.0000  55.742   18.326  55.742   18.326  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  38 o 44.463  18.649 3.3615  0.0000  0.0000  28.969   16.560  28.969   16.560  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  39 o 54.761  16.655 54.609  0.0000  0.0000  38.370   15.892  38.370   15.892  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  40 o 54.324  17.844 51.442  0.0000  0.0000  39.229   17.133  39.229   17.133  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 12  0  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  0  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  0  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  0  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  1  0  o 354.399 3.9647 344.463 5.9000  5.9000  1164.85  39.659  1352.88  39.659  4.79   0.50   -0.89 -0.18  -26.52838      7.929456 
1 1 1 12  1  1  o 382.463 4.7694 372.794 44.700  44.700  1485.60  51.590  1443.84  51.590  0.08   0.08   -0.00 -0.01  5.459137       9.538754 
1 1 1 12  1  2  o 318.553 4.2760 310.266 346.800 346.800 1047.40  38.513  984.643  38.513  0.72   -0.17  -0.15 0.07   9.850311       8.552038 
1 1 1 12  1  3  o 339.851 5.6864 329.857 207.700 207.700 1093.60  54.596  1222.12  54.596  -1.58  -0.83  -0.22 -0.32  -18.90845      11.37273 
1 1 1 12  1  4  o 305.412 4.2330 296.161 180.300 180.300 773.846  36.127  1108.34  36.127  -12.01 -0.06  -1.43 -0.01  -54.76184      8.465957 
1 1 1 12  1  5  o 335.847 4.3458 326.264 129.100 129.100 1129.25  41.281  1128.72  41.281  -0.00  0.01   0.06  0.29   0.7812500E-01  8.691554 
1 1 1 12  1  6  o 398.834 5.1501 388.571 6.7000  6.7000  1636.55  58.080  1549.51  58.080  0.76   0.09   -0.18 -0.04  10.91290       10.30013 
1 1 1 12  1  7  o 407.710 7.3637 397.479 162.800 162.800 1786.07  84.758  1551.37  84.758  -2.12  0.66   -0.32 0.22   28.78357       14.72739 
1 1 1 12  1  8  o 584.767 5.9672 569.925 177.000 177.000 3452.60  98.693  3398.72  98.693  -0.15  0.01   -0.05 0.01   4.606995       11.93439 
1 1 1 12  1  9  o 427.163 4.5393 416.363 164.300 164.300 1788.17  54.835  1865.49  54.835  -0.24  0.07   -0.02 0.01   -9.049591      9.078660 
1 1 1 12  1  10 o 196.532 2.4649 170.579 201.000 201.000 398.687  13.697  374.252  13.697  -0.79  -0.30  -0.27 -0.25  6.216461       4.929857 
1 1 1 12  1  11 o 163.901 2.0227 152.307 151.900 151.900 231.939  9.3062  308.154  9.3062  -5.46  2.91   -0.70 1.04   -23.25041      4.045343 
1 1 1 12  1  12 o 495.627 5.1928 482.886 36.800  36.800  2343.01  72.731  2580.16  72.731  1.60   1.20   -0.08 -0.27  -23.92328      10.38561 
1 1 1 12  1  13 o 508.584 5.2030 495.694 85.900  85.900  2533.05  74.831  2648.40  74.831  0.05   0.70   0.15  -0.02  -11.34018      10.40608 
1 1 1 12  1  14 o 597.756 5.4171 582.627 243.400 243.400 3619.92  91.582  3538.31  91.582  -0.10  -0.19  0.03  -0.03  6.826233       10.83414 
1 1 1 12  1  15 o 587.318 5.2173 572.534 181.000 181.000 3480.61  86.667  3430.17  86.667  -0.28  -0.01  -0.18 -0.01  4.294495       10.43456 
1 1 1 12  1  16 o 314.791 3.0921 306.207 198.700 198.700 929.474  27.489  1055.75  27.489  -3.10  -1.05  -0.49 -0.37  -20.05740      6.184200 
1 1 1 12  1  17 o 87.208  1.8053 70.393  84.400  84.400  83.374   4.4383  69.104   4.4383  0.12   1.22   0.37  -0.07  8.181328       3.610641 
1 1 1 12  1  18 o 186.462 2.5010 163.933 213.000 213.000 326.910  13.172  369.480  13.172  -1.88  -1.22  -0.31 -0.70  -11.41518      5.002100 
1 1 1 12  1  19 o 181.535 2.1843 170.687 232.100 232.100 328.151  11.215  331.253  11.215  -0.07  -0.09  0.08  -0.32  -0.8544006     4.368503 
1 1 1 12  1  20 o 93.564  2.1526 37.137  347.600 347.600 79.842   5.6792  95.687   5.6792  1.17   -0.26  -0.22 0.10   -8.467186      4.305239 
1 1 1 12  1  21 f 33.485  4.2026 24.049  52.100  52.100  8.4949   3.8179  14.794   3.8179  0.22   0.28   0.01  -0.03  -9.900373      8.405276 
1 1 1 12  1  22 o 159.527 2.1902 152.360 25.100  25.100  246.972  9.8789  262.483  9.8789  1.15   0.54   -0.54 -0.65  -4.861343      4.380356 
1 1 1 12  1  23 f 258.868 2.7717 252.068 244.500 244.500 696.676  20.283  645.659  20.283  -0.63  -1.33  0.21  -0.26  9.853851       5.543309 
1 1 1 12  1  24 o 200.094 3.0309 194.972 292.700 292.700 423.885  17.133  378.786  17.133  0.29   -0.70  0.05  0.05   11.26953       6.061777 
1 1 1 12  1  25 o 154.048 2.8407 150.190 285.100 285.100 252.126  12.361  223.730  12.361  0.21   -0.79  0.11  0.06   9.216568       5.681334 
1 1 1 12  1  26 o 235.906 3.2628 229.921 7.0000  7.0000  576.173  21.762  539.759  21.762  0.43   0.05   -0.06 -0.01  7.717804       6.525635 
1 1 1 12  1  27 o 28.125  10.685 4.8756  0.0000  0.0000  5.6792   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  1  28 o 187.548 3.2484 182.726 158.200 158.200 360.889  17.228  344.663  17.228  -0.34  0.13   -0.10 0.09   4.325882       6.496885 
1 1 1 12  1  29 o 103.884 6.4474 97.367  196.500 196.500 97.118   18.851  121.887  18.851  -0.25  -0.07  -0.02 -0.01  -11.92137      12.89487 
1 1 1 12  1  30 o 74.442  5.0344 69.778  332.500 332.500 39.754   10.213  74.593   10.213  0.73   -0.38  -0.02 0.03   -23.39979      10.06884 
1 1 1 12  1  31 o 111.048 2.8262 104.093 211.000 211.000 122.603  8.8767  124.608  8.8767  -0.08  -0.05  -0.07 -0.14  -0.9025116     5.652453 
1 1 1 12  1  32 o 98.254  3.1986 93.005  16.800  16.800  118.881  8.7335  77.027   8.7335  1.76   0.53   -0.12 -0.08  21.29881       6.397198 
1 1 1 12  1  33 f 131.413 2.9061 128.054 297.700 297.700 162.453  10.786  184.215  10.786  0.27   -0.52  0.05  0.07   -8.280083      5.812182 
1 1 1 12  1  34 o 204.395 3.4351 199.223 4.1000  4.1000  431.044  19.853  408.184  19.853  0.35   0.03   -0.09 -0.01  5.592072       6.870164 
1 1 1 12  1  35 o 127.350 3.5396 123.498 168.900 168.900 193.044  12.599  135.393  12.599  -2.90  0.57   -0.36 0.15   22.63475       7.079120 
1 1 1 12  1  36 o 51.640  9.9190 29.134  0.0000  0.0000  28.109   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  1  37 o 94.420  7.6322 88.288  0.0000  0.0000  90.533   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  1  38 o 75.594  7.1340 71.231  0.0000  0.0000  58.032   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  1  39 o 35.486  13.858 28.869  0.0000  0.0000  9.3062   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  1  40 o 33.930  13.895 25.738  0.0000  0.0000  6.1087   15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  1  41 o 97.729  8.8632 94.673  0.0000  0.0000  99.218   17.324  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  1  42 o 55.067  15.970 40.881  0.0000  0.0000  35.698   18.612  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  1  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  1  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  1  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  2  0  o 135.890 3.4020 125.783 150.500 150.500 167.130  13.029  203.305  13.029  -1.73  0.98   -0.27 0.44   -13.31032      6.803926 
1 1 1 12  2  1  o 271.022 5.0692 255.283 6.5000  6.5000  756.427  38.847  714.907  38.847  1.44   0.16   -1.30 -0.30  7.659882       10.13845 
1 1 1 12  2  2  o 789.815 14.046 769.815 0.0000  0.0000  6269.70  221.869 ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  2  3  o 744.032 9.3374 725.147 188.400 188.400 5267.78  196.289 5860.18  196.289 -2.03  -0.30  -0.25 -0.08  -39.81006      18.67480 
1 1 1 12  2  4  o 194.785 2.7267 185.724 135.700 135.700 410.857  14.985  349.483  14.985  -2.85  2.79   -0.03 1.23   15.75410       5.453339 
1 1 1 12  2  5  o 385.428 5.0523 375.783 267.400 267.400 1465.94  55.074  1508.99  55.074  -0.01  -0.28  0.09  -0.01  -5.584320      10.10460 
1 1 1 12  2  6  o 177.256 2.4992 163.350 17.100  17.100  276.132  12.456  354.924  12.456  6.99   2.15   -1.61 -1.09  -22.22557      4.998311 
1 1 1 12  2  7  o 58.159  1.6559 21.878  202.400 202.400 35.889   2.7203  31.832   2.7203  -0.35  -0.15  -0.12 -0.12  3.487434       3.311789 
1 1 1 12  2  8  o 246.318 4.4953 237.976 73.400  73.400  507.498  30.973  716.148  30.973  3.07   10.34  1.73  -1.13  -42.35376      8.990685 
1 1 1 12  2  9  o 298.703 3.2380 290.835 73.600  73.600  863.806  27.346  922.125  27.346  0.31   1.04   0.23  -0.15  -9.762024      6.476074 
1 1 1 12  2  10 o 380.112 4.0530 370.042 120.800 120.800 1336.32  43.477  1560.29  43.477  -1.70  2.86   0.18  0.34   -29.46091      8.106024 
1 1 1 12  2  11 o 120.513 1.9525 107.381 215.100 215.100 159.160  6.6336  132.005  6.6336  -0.57  -0.40  -0.02 -0.06  11.26640       3.905050 
1 1 1 12  2  12 o 205.376 3.0181 196.936 239.800 239.800 368.525  17.419  479.102  17.419  -4.28  -7.35  1.12  -1.97  -26.92059      6.036241 
1 1 1 12  2  13 o 263.845 2.9935 256.515 358.800 358.800 680.116  22.335  713.045  22.335  0.36   -0.01  -0.07 0.00   -6.240326      5.987015 
1 1 1 12  2  14 o 388.080 4.0810 379.711 58.000  58.000  1571.74  44.765  1444.66  44.765  2.11   3.37   0.78  -1.61  16.37408       8.161958 
1 1 1 12  2  15 o 506.271 4.7238 493.399 226.500 226.500 2634.37  67.625  2500.31  67.625  -0.31  -0.33  0.00  -0.04  13.23965       9.447592 
1 1 1 12  2  16 o 426.365 4.0255 415.691 359.400 359.400 1862.57  48.535  1778.06  48.535  0.77   -0.01  -0.18 0.00   9.911652       8.051003 
1 1 1 12  2  17 o 524.616 4.8353 511.329 323.300 323.300 2686.25  71.729  2830.04  71.729  0.27   -0.20  -0.01 0.02   -13.70459      9.670555 
1 1 1 12  2  18 o 123.222 1.9053 116.662 251.500 251.500 175.195  6.5859  130.239  6.5859  -0.97  -2.90  0.39  -0.29  18.24187       3.810525 
1 1 1 12  2  19 o 249.945 2.7072 241.166 114.800 114.800 632.583  19.137  617.836  19.137  -0.16  0.35   0.17  0.20   2.949997       5.414336 
1 1 1 12  2  20 o 148.903 1.9756 143.932 34.600  34.600  206.025  8.3040  238.191  8.3040  2.79   1.93   -0.40 -1.05  -10.80099      3.951166 
1 1 1 12  2  21 o 220.814 2.5299 214.538 286.900 286.900 500.816  15.797  475.332  15.797  0.11   -0.35  0.05  0.03   5.770599       5.059819 
1 1 1 12  2  22 o 45.610  3.0756 39.785  215.800 215.800 25.007   3.9134  17.038   3.9134  -1.14  -0.82  -0.14 -0.41  8.736977       6.151186 
1 1 1 12  2  23 o 216.610 2.8132 210.588 305.700 305.700 485.258  17.228  454.572  17.228  0.74   -1.03  0.16  0.47   7.083374       5.626329 
1 1 1 12  2  24 o 196.345 3.1542 191.356 31.800  31.800  379.072  17.515  393.437  17.515  0.11   0.07   -0.01 -0.02  -3.658096      6.308486 
1 1 1 12  2  25 o 207.387 3.2059 202.292 221.100 221.100 424.506  18.803  437.677  18.803  -0.28  -0.25  -0.03 -0.25  -3.175659      6.411720 
1 1 1 12  2  26 o 66.739  4.7533 53.593  69.600  69.600  45.290   8.9721  44.240   8.9721  0.02   0.04   0.07  -0.06  0.7866058      9.506616 
1 1 1 12  2  27 o 54.432  5.4734 49.908  259.300 259.300 12.885   7.1586  54.453   7.1586  -0.71  -3.75  0.35  -0.14  -38.50832      10.94682 
1 1 1 12  2  28 o 158.584 3.5862 154.318 225.400 225.400 247.211  16.083  257.567  16.083  -0.19  -0.20  0.00  -0.15  -3.265182      7.172346 
1 1 1 12  2  29 o 122.442 3.8590 118.226 114.200 114.200 153.385  13.363  147.754  13.363  -0.02  0.04   0.00  0.01   2.299622       7.718028 
1 1 1 12  2  30 o 71.535  4.7021 64.558  0.4000  0.4000  55.074   9.4971  48.058   9.4971  0.16   0.00   -0.03 -0.00  4.903526       9.404255 
1 1 1 12  2  31 o 86.964  2.9748 75.074  65.400  65.400  70.250   7.3018  81.608   7.3018  0.52   1.13   0.41  -0.47  -6.530495      5.949686 
1 1 1 12  2  32 o 164.623 3.3316 160.447 311.900 311.900 266.491  15.510  277.372  15.510  0.07   -0.07  0.00  0.02   -3.304855      6.663185 
1 1 1 12  2  33 o 38.092  11.399 24.864  0.0000  0.0000  14.985   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  2  34 o 78.739  4.2956 73.221  150.000 150.000 71.348   9.4971  54.071   9.4971  -0.43  0.25   -0.03 0.05   10.97049       8.591119 
1 1 1 12  2  35 o 71.796  4.7788 56.081  143.200 143.200 59.082   9.6403  45.386   9.6403  -0.21  0.16   -0.01 0.02   9.538719       9.557647 
1 1 1 12  2  36 o 65.239  8.5954 61.197  0.0000  0.0000  43.286   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  2  37 o 99.691  6.1755 94.745  0.0000  0.0000  100.411  12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  2  38 o 50.527  11.495 44.447  0.0000  0.0000  27.585   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  2  39 o 120.572 5.7393 116.752 0.0000  0.0000  147.181  13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  2  40 o 92.009  9.0770 89.519  0.0000  0.0000  87.669   16.703  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  2  41 o 50.950  14.098 45.964  0.0000  0.0000  29.493   14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  2  42 o 64.404  17.563 61.022  0.0000  0.0000  50.635   23.242  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  2  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  2  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  2  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  3  0  f 565.520 7.0861 551.191 296.400 296.400 3202.91  113.345 3209.06  113.345 0.00   -0.01  0.01  0.01   -0.5443726     14.17224 
1 1 1 12  3  1  o 539.201 6.7844 525.588 48.200  48.200  2940.28  103.466 2887.64  103.466 0.15   0.17   0.01  -0.12  4.881226       13.56890 
1 1 1 12  3  2  o 267.000 3.6673 258.807 224.100 224.100 741.107  27.680  686.129  27.680  -1.05  -1.02  -0.02 -0.51  10.29553       7.334693 
1 1 1 12  3  3  o 274.810 3.6660 266.711 145.100 145.100 769.551  28.491  741.966  28.491  -0.08  0.06   -0.00 0.01   5.018829       7.331943 
1 1 1 12  3  4  o 98.072  1.9158 76.023  249.500 249.500 105.279  5.2974  87.526   5.2974  -1.12  -2.98  1.43  -1.25  9.051208       3.831680 
1 1 1 12  3  5  o 444.824 5.6829 432.950 24.000  24.000  1860.52  71.395  2106.97  71.395  3.07   1.37   -0.43 -0.48  -27.70163      11.36574 
1 1 1 12  3  6  o 653.921 8.5650 637.406 255.200 255.200 4436.10  158.348 4150.18  158.348 -0.32  -1.21  0.24  -0.14  21.86157       17.12993 
1 1 1 12  3  7  o 465.410 6.1923 453.375 207.000 207.000 2186.19  81.513  2154.60  81.513  -0.20  -0.10  -0.13 -0.17  3.394165       12.38463 
1 1 1 12  3  8  o 247.233 3.3890 237.906 226.600 226.600 578.130  23.671  646.041  23.671  -0.31  -0.33  0.00  -0.03  -13.73428      6.777983 
1 1 1 12  3  9  o 524.229 6.9490 511.181 24.500  24.500  2756.02  103.036 2754.78  103.036 0.01   0.00   -0.33 -0.38  0.1184082      13.89807 
1 1 1 12  3  10 o 391.900 4.2134 382.390 257.200 257.200 1437.21  46.626  1640.90  46.626  -1.03  -4.53  0.90  -0.43  -25.98706      8.426722 
1 1 1 12  3  11 o 588.279 6.1342 572.623 206.100 206.100 3116.67  101.652 3837.88  101.652 -7.84  -3.85  -0.64 -0.82  -61.29797      12.26840 
1 1 1 12  3  12 o 460.713 4.7467 448.812 284.000 284.000 1959.69  61.707  2297.34  61.707  1.01   -4.03  0.41  0.22   -36.64404      9.493385 
1 1 1 12  3  13 o 240.013 2.7712 229.068 11.300  11.300  555.604  18.803  597.410  18.803  0.25   0.05   -0.02 -0.01  -8.709167      5.542403 
1 1 1 12  3  14 o 413.231 4.3448 402.609 31.300  31.300  1621.90  50.731  1799.77  50.731  1.00   0.61   -0.04 -0.09  -21.52155      8.689695 
1 1 1 12  3  15 o 350.900 3.7806 341.440 25.100  25.100  1127.62  37.416  1342.19  37.416  5.14   2.41   -0.62 -0.74  -30.57382      7.561214 
1 1 1 12  3  16 o 147.350 2.1198 136.642 292.800 292.800 245.684  8.7812  190.467  8.7812  1.30   -3.09  0.40  0.41   18.73666       4.239619 
1 1 1 12  3  17 o 132.803 1.8956 119.600 28.400  28.400  166.032  7.1109  187.126  7.1109  0.81   0.44   -0.13 -0.20  -7.941849      3.791260 
1 1 1 12  3  18 o 444.795 4.5305 433.517 120.200 120.200 1932.01  56.983  2033.09  56.983  -0.42  0.72   0.09  0.16   -11.36249      9.060944 
1 1 1 12  3  19 o 260.318 2.8077 251.831 205.800 205.800 655.872  20.665  700.971  20.665  -0.35  -0.17  -0.02 -0.02  -8.662369      5.615480 
1 1 1 12  3  20 o 301.895 3.0530 294.229 203.000 203.000 944.937  26.057  880.414  26.057  -1.24  -0.53  -0.19 -0.19  10.68631       6.106096 
1 1 1 12  3  21 o 188.160 2.2688 182.274 270.600 270.600 352.633  12.074  355.974  12.074  0.00   -0.04  0.03  0.00   -0.8877258     4.537541 
1 1 1 12  3  22 o 200.368 2.4560 194.288 136.200 136.200 433.287  13.888  371.580  13.888  -1.44  1.38   -0.01 0.23   15.39851       4.911908 
1 1 1 12  3  23 o 49.000  5.2353 4.7462  255.400 255.400 23.528   7.2541  24.721   7.2541  -0.01  -0.05  0.04  -0.03  -1.217449      10.47055 
1 1 1 12  3  24 f 203.823 3.4649 198.007 226.600 226.600 392.006  19.949  441.639  19.949  -1.81  -1.92  0.05  -0.91  -12.17551      6.929894 
1 1 1 12  3  25 o 109.034 3.1415 101.109 219.800 219.800 118.260  9.6880  120.026  9.6880  -0.06  -0.05  -0.03 -0.15  -0.8097382     6.282995 
1 1 1 12  3  26 o 137.549 3.2910 125.558 217.400 217.400 179.729  12.790  199.868  12.790  -1.01  -0.77  -0.15 -0.55  -7.320877      6.582067 
1 1 1 12  3  27 o 169.496 2.9578 162.706 279.000 279.000 297.655  14.174  278.375  14.174  0.06   -0.41  0.08  0.03   5.687607       5.915656 
1 1 1 12  3  28 o 285.773 3.8202 278.595 25.000  25.000  813.457  30.877  826.343  30.877  0.20   0.09   -0.14 -0.17  -2.254517      7.640399 
1 1 1 12  3  29 o 114.579 3.3353 108.503 68.800  68.800  110.147  10.690  155.199  10.690  1.01   2.62   0.29  -0.27  -19.65960      6.670616 
1 1 1 12  3  30 o 246.617 3.2373 240.273 29.700  29.700  561.665  22.526  660.454  22.526  3.61   2.06   -0.41 -0.70  -20.02878      6.474642 
1 1 1 12  3  31 o 265.571 3.1605 258.848 242.600 242.600 742.300  23.719  673.244  23.719  -0.33  -0.64  0.03  -0.05  13.00159       6.321039 
1 1 1 12  3  32 o 57.426  5.9521 49.935  70.800  70.800  23.576   9.0199  45.911   9.0199  0.11   0.31   0.01  -0.01  -20.18768      11.90419 
1 1 1 12  3  33 o 94.954  3.7401 88.175  267.200 267.200 83.708   10.022  97.691   10.022  -0.02  -0.43  0.08  -0.01  -7.363129      7.480129 
1 1 1 12  3  34 o 184.525 2.9353 179.903 185.000 185.000 338.602  15.319  344.520  15.319  -0.18  -0.02  -0.24 -0.04  -1.603516      5.870646 
1 1 1 12  3  35 o 95.459  4.3846 92.749  269.500 269.500 82.372   11.788  101.843  11.788  -0.01  -0.64  0.12  -0.00  -10.19881      8.769227 
1 1 1 12  3  36 o 128.807 3.6168 125.548 1.0000  1.0000  172.189  13.172  161.832  13.172  0.27   0.00   -0.11 -0.00  4.020012       7.233528 
1 1 1 12  3  37 o 140.234 3.7060 136.710 58.300  58.300  200.202  14.699  196.146  14.699  0.04   0.06   0.02  -0.05  1.446350       7.412037 
1 1 1 12  3  38 f 75.620  7.9519 68.135  0.0000  0.0000  58.414   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  3  39 o 149.347 7.0142 145.564 0.0000  0.0000  227.405  20.951  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  3  40 o 81.615  9.4729 79.177  0.0000  0.0000  69.248   15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  3  41 o 98.676  10.253 95.380  0.0000  0.0000  102.416  20.235  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  3  42 o 60.291  17.249 53.901  0.0000  0.0000  44.431   21.858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  3  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  3  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  3  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  3  46 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  4  0  o 735.436 7.4203 717.087 249.700 249.700 5498.96  154.340 5348.29  154.340 -0.34  -0.92  0.46  -0.40  10.24323       14.84053 
1 1 1 12  4  1  f 256.121 3.6906 249.838 264.800 264.800 677.396  26.725  635.780  26.725  -0.22  -2.42  2.23  -0.41  8.124191       7.381236 
1 1 1 12  4  2  o 271.699 3.7703 265.524 47.900  47.900  722.399  28.969  755.234  28.969  0.66   0.73   0.07  -0.69  -6.042389      7.540575 
1 1 1 12  4  3  o 282.092 3.8842 272.647 280.500 280.500 876.930  30.877  719.679  30.877  1.24   -6.72  1.50  0.58   27.87222       7.768306 
1 1 1 12  4  4  o 205.016 3.0368 195.424 302.700 302.700 371.580  17.515  472.468  17.515  3.83   -5.98  0.73  1.58   -24.60513      6.073640 
1 1 1 12  4  5  o 162.880 2.5281 151.765 22.700  22.700  271.073  11.645  259.762  11.645  0.47   0.20   -0.27 -0.28  3.472061       5.056136 
1 1 1 12  4  6  o 232.133 3.4096 222.940 279.200 279.200 482.061  22.287  599.510  22.287  1.00   -6.14  1.34  0.45   -25.29782      6.819282 
1 1 1 12  4  7  o 127.813 2.0910 117.387 49.900  49.900  189.417  7.4927  139.307  7.4927  4.28   5.08   0.35  -2.03  19.60288       4.181963 
1 1 1 12  4  8  o 178.701 2.5609 169.745 175.000 175.000 304.671  12.933  334.594  12.933  -0.81  0.07   -0.19 0.03   -8.372345      5.121793 
1 1 1 12  4  9  o 238.908 2.7194 228.595 58.700  58.700  580.516  18.374  561.569  18.374  0.37   0.61   0.31  -0.60  3.965240       5.438742 
1 1 1 12  4  10 o 524.263 6.8585 511.051 122.300 122.300 2619.62  101.605 2895.04  101.605 -0.54  0.85   0.04  0.08   -26.26691      13.71696 
1 1 1 12  4  11 f 180.543 2.5607 168.971 354.100 354.100 324.953  13.076  327.196  13.076  0.09   -0.01  -0.46 0.10   -0.6211853     5.121475 
1 1 1 12  4  12 o 224.080 3.0346 216.115 48.900  48.900  500.244  19.233  504.539  19.233  0.01   0.01   0.00  -0.01  -0.9584045     6.069147 
1 1 1 12  4  13 o 678.513 6.7582 661.519 28.900  28.900  4311.63  129.475 4933.91  129.475 3.62   2.00   -0.26 -0.41  -45.85577      13.51631 
1 1 1 12  4  14 o 459.178 4.7598 447.450 124.200 124.200 2058.72  61.803  2165.77  61.803  -0.38  0.55   0.04  0.11   -11.65616      9.519535 
1 1 1 12  4  15 o 264.370 3.4281 253.774 55.300  55.300  682.836  25.628  716.529  25.628  0.47   0.68   0.15  -0.40  -6.372375      6.856148 
1 1 1 12  4  16 o 134.372 2.0095 123.284 120.900 120.900 157.680  7.5881  205.118  7.5881  -2.06  3.45   0.43  0.80   -17.65168      4.019059 
1 1 1 12  4  17 o 391.489 3.6981 381.664 265.000 265.000 1516.81  40.947  1552.42  40.947  -0.02  -0.26  0.09  -0.01  -4.546997      7.396263 
1 1 1 12  4  18 o 233.346 2.9147 223.661 55.900  55.900  531.980  19.233  558.181  19.233  0.13   0.20   0.01  -0.03  -5.614090      5.829359 
1 1 1 12  4  19 o 151.526 2.0653 142.049 262.500 262.500 211.131  8.8290  249.072  8.8290  -0.60  -4.57  1.54  -0.41  -12.51955      4.130669 
1 1 1 12  4  20 o 66.282  2.2634 58.991  122.500 122.500 55.169   4.1520  34.027   4.1520  -2.45  3.84   0.44  0.93   15.94843       4.526897 
1 1 1 12  4  21 o 123.498 2.3914 114.715 203.200 203.200 149.233  8.3517  156.105  8.3517  -0.49  -0.21  -0.34 -0.35  -2.782333      4.782799 
1 1 1 12  4  22 o 125.812 2.0520 119.035 277.600 277.600 157.299  7.3018  159.494  7.3018  0.03   -0.19  0.56  0.15   -0.8724518     4.103930 
1 1 1 12  4  23 o 54.983  4.9722 42.450  319.800 319.800 31.021   7.7313  29.732   7.7313  0.13   -0.11  -0.11 0.63   1.171768       9.944455 
1 1 1 12  4  24 o 94.081  3.3365 81.550  186.600 186.600 86.619   8.8767  90.867   8.8767  -0.05  -0.01  -0.01 -0.00  -2.257332      6.673061 
1 1 1 12  4  25 o 64.148  4.4191 52.522  112.900 112.900 40.947   8.0176  41.711   8.0176  -0.02  0.04   0.12  0.13   -0.5951729     8.838188 
1 1 1 12  4  26 o 126.347 3.1188 119.899 233.500 233.500 181.876  11.072  139.545  11.072  -1.11  -1.50  0.07  -0.22  16.75200       6.237505 
1 1 1 12  4  27 o 203.424 3.0567 198.393 175.600 175.600 440.780  17.562  389.715  17.562  -1.73  0.13   -0.33 0.05   12.55128       6.113469 
1 1 1 12  4  28 o 104.711 3.8062 100.674 58.000  58.000  93.444   11.167  128.091  11.167  0.94   1.50   0.11  -0.24  -16.54444      7.612306 
1 1 1 12  4  29 o 119.941 3.8010 116.461 2.8000  2.8000  124.035  12.790  166.462  12.790  1.78   0.09   -0.23 -0.02  -17.68645      7.602095 
1 1 1 12  4  30 o 198.341 3.0796 193.333 147.800 147.800 391.337  17.276  397.637  17.276  -0.09  0.05   -0.03 0.07   -1.588074      6.159278 
1 1 1 12  4  31 o 45.220  5.5549 34.672  221.700 221.700 23.242   6.9200  18.803   6.9200  -0.04  -0.03  -0.00 -0.00  5.611713       11.10979 
1 1 1 12  4  32 o 100.620 3.3986 97.789  42.800  42.800  111.388  9.6403  92.298   9.6403  1.06   0.98   -0.04 -0.46  9.485962       6.797294 
1 1 1 12  4  33 o 132.228 2.7838 127.379 64.600  64.600  183.117  10.404  167.702  10.404  0.20   0.42   0.07  -0.09  5.828918       5.567661 
1 1 1 12  4  34 o 157.923 3.2267 153.942 59.400  59.400  252.222  14.413  248.547  14.413  0.07   0.12   0.15  -0.27  1.163467       6.453467 
1 1 1 12  4  35 o 111.061 3.9572 107.730 64.700  64.700  144.604  12.313  105.327  12.313  0.43   0.92   0.05  -0.07  17.68256       7.914305 
1 1 1 12  4  36 o 85.979  6.4666 81.121  0.0000  0.0000  74.736   11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  4  37 o 97.966  6.1868 93.860  0.0000  0.0000  97.071   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  4  38 o 151.508 6.1266 147.674 0.0000  0.0000  232.655  18.565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  4  39 o 76.323  9.5045 73.108  0.0000  0.0000  60.466   14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  4  40 o 89.979  11.430 87.701  0.0000  0.0000  85.999   20.569  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  4  41 o 45.323  16.542 36.740  0.0000  0.0000  21.380   19.519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  4  42 o 49.584  17.563 38.198  0.0000  0.0000  28.491   21.858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  4  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  4  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  4  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  5  0  o 113.432 1.9354 96.129  60.500  60.500  103.227  6.1087  156.964  6.1087  4.59   8.13   1.24  -2.05  -23.68700      3.870895 
1 1 1 12  5  1  o 438.954 5.6953 428.142 198.800 198.800 1865.58  70.679  1995.77  70.679  -1.32  -0.45  -0.31 -0.24  -14.82968      11.39054 
1 1 1 12  5  2  o 585.525 7.2189 570.667 299.100 299.100 3403.01  119.549 3473.07  119.549 0.10   -0.19  0.04  0.07   -5.982544      14.43783 
1 1 1 12  5  3  o 142.691 2.3052 131.210 51.300  51.300  238.286  9.2107  171.759  9.2107  6.67   8.31   0.85  -3.85  23.31171       4.610366 
1 1 1 12  5  4  o 548.575 6.8944 534.605 255.300 255.300 2942.86  106.950 3092.38  106.950 -0.26  -0.99  0.30  -0.17  -13.62799      13.78888 
1 1 1 12  5  5  o 160.256 2.2557 118.025 271.000 271.000 242.868  10.213  271.311  10.213  0.03   -1.49  0.53  0.02   -8.874405      4.511499 
1 1 1 12  5  6  f 245.990 3.5874 231.678 29.400  29.400  608.625  24.960  602.469  24.960  0.02   0.01   -0.00 -0.01  1.251343       7.174832 
1 1 1 12  5  7  f 380.490 4.9933 371.270 47.200  47.200  1445.37  53.737  1454.10  53.737  0.08   0.09   0.03  -0.43  -1.147675      9.986635 
1 1 1 12  5  8  o 406.243 5.3783 395.901 68.000  68.000  1582.67  61.755  1724.75  61.755  0.25   0.61   0.04  -0.04  -17.48639      10.75655 
1 1 1 12  5  9  o 678.607 6.9737 661.326 103.200 103.200 4256.85  133.532 4992.37  133.532 -0.77  3.30   0.22  0.11   -54.19354      13.94731 
1 1 1 12  5  10 o 212.392 2.6003 199.211 328.800 328.800 428.801  15.606  474.330  15.606  0.50   -0.30  -0.03 0.05   -10.71811      5.200522 
1 1 1 12  5  11 o 195.389 2.3669 188.477 136.600 136.600 343.566  13.029  422.263  13.029  -2.50  2.36   -0.03 0.56   -20.13858      4.733877 
1 1 1 12  5  12 o 502.147 5.9610 489.490 332.800 332.800 2514.29  84.663  2541.12  84.663  0.08   -0.04  -0.03 0.04   -2.670624      11.92203 
1 1 1 12  5  13 o 677.452 6.7951 660.264 50.500  50.500  4447.84  130.144 4765.87  130.144 0.55   0.66   0.02  -0.08  -23.47272      13.59016 
1 1 1 12  5  14 o 421.518 4.3725 410.831 71.700  71.700  1730.09  52.115  1829.88  52.115  0.07   0.20   0.01  -0.01  -11.83710      8.744951 
1 1 1 12  5  15 o 160.353 2.5780 152.618 349.800 349.800 256.040  11.692  258.521  11.692  0.11   -0.02  -0.40 0.15   -0.7738190     5.156043 
1 1 1 12  5  16 o 183.577 2.4082 172.900 5.8000  5.8000  340.082  12.504  334.307  12.504  0.19   0.02   -0.27 -0.06  1.572800       4.816355 
1 1 1 12  5  17 o 156.236 2.2790 147.792 260.300 260.300 240.243  10.070  248.261  10.070  -0.12  -0.72  0.96  -0.34  -2.565887      4.557921 
1 1 1 12  5  18 o 43.382  3.0554 26.318  23.400  23.400  23.433   3.6748  14.747   3.6748  1.02   0.44   -0.14 -0.15  10.01082       6.110772 
1 1 1 12  5  19 o 150.164 2.0254 139.354 221.900 221.900 212.038  8.5903  239.623  8.5903  -2.35  -2.11  -0.15 -1.36  -9.184814      4.050779 
1 1 1 12  5  20 o 150.942 2.0909 143.749 222.000 222.000 234.134  8.9244  221.917  8.9244  -0.43  -0.39  -0.03 -0.25  4.047043       4.181878 
1 1 1 12  5  21 o 300.566 3.1750 292.835 329.100 329.100 952.382  26.964  858.556  26.964  1.19   -0.71  -0.07 0.12   15.60815       6.349943 
1 1 1 12  5  22 o 24.768  5.2465 4.6180  56.400  56.400  -5.2019  5.2496  12.456   5.2496  0.73   1.10   0.06  -0.15  -19.49340      10.49305 
1 1 1 12  5  23 o 147.684 2.8905 142.826 59.800  59.800  218.433  12.074  218.576  12.074  0.00   0.01   0.15  -0.27  -0.4846191E-01 5.781082 
1 1 1 12  5  24 o 191.368 2.8568 186.558 165.700 165.700 364.230  15.463  369.528  15.463  -0.10  0.03   -0.08 0.04   -1.384079      5.713573 
1 1 1 12  5  25 o 94.624  3.1750 83.940  25.000  25.000  87.240   8.4949  92.298   8.4949  0.33   0.15   -0.22 -0.26  -2.673088      6.349978 
1 1 1 12  5  26 o 219.997 3.2290 214.473 218.600 218.600 482.538  20.092  488.122  20.092  -0.07  -0.05  -0.02 -0.08  -1.269043      6.457940 
1 1 1 12  5  27 o 98.159  2.9495 89.501  203.500 203.500 116.924  8.0654  78.172   8.0654  -2.14  -0.93  -0.16 -0.17  19.73944       5.898994 
1 1 1 12  5  28 o 264.170 3.7494 257.451 147.800 147.800 707.987  28.014  693.622  28.014  -0.13  0.08   -0.03 0.06   2.718872       7.498839 
1 1 1 12  5  29 o 66.178  4.8883 59.357  357.800 357.800 51.160   9.0676  37.559   9.0676  0.13   -0.01  -0.01 0.00   10.27629       9.776679 
1 1 1 12  5  30 o 57.897  4.3320 47.528  294.700 294.700 26.773   6.9677  41.424   6.9677  0.27   -0.60  0.05  0.06   -12.65293      8.663931 
1 1 1 12  5  31 o 130.977 2.8282 126.652 213.600 213.600 143.124  10.356  203.495  10.356  -3.48  -2.32  -0.21 -0.50  -23.04631      5.656329 
1 1 1 12  5  32 o 43.790  8.8104 13.227  0.0000  0.0000  20.092   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  5  33 o 88.759  3.4804 84.065  41.000  41.000  81.895   8.7335  76.406   8.7335  0.21   0.18   -0.02 -0.18  3.091675       6.960811 
1 1 1 12  5  34 o 108.618 3.5023 103.625 308.500 308.500 127.376  10.738  110.099  10.738  0.31   -0.39  0.02  0.09   7.952728       7.004524 
1 1 1 12  5  35 o 35.082  12.172 11.746  0.0000  0.0000  11.645   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  5  36 o 155.303 3.4738 151.265 246.700 246.700 262.053  15.224  224.303  15.224  -0.65  -1.50  0.28  -0.29  12.15358       6.947536 
1 1 1 12  5  37 o 56.082  10.598 47.442  0.0000  0.0000  33.598   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  5  38 o 32.952  12.769 19.380  0.0000  0.0000  8.1608   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  5  39 o 97.777  7.6874 95.301  0.0000  0.0000  98.073   15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  5  40 o 40.255  15.631 34.569  0.0000  0.0000  13.983   18.040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  5  41 o 79.632  15.023 77.321  0.0000  0.0000  73.400   23.051  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  5  42 o 66.868  14.909 64.485  0.0000  0.0000  52.687   19.424  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  5  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  5  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  5  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  6  0  o 297.289 3.3322 288.499 182.900 182.900 864.474  28.014  904.467  28.014  -0.78  -0.04  -0.33 -0.03  -6.726227      6.664455 
1 1 1 12  6  1  o 65.756  2.1120 22.626  34.200  34.200  47.676   3.9134  39.038   3.9134  0.56   0.38   -0.07 -0.18  6.568245       4.224013 
1 1 1 12  6  2  o 687.940 8.2769 670.531 61.000  61.000  4855.88  161.021 4646.61  161.021 0.34   0.62   0.09  -0.15  15.20990       16.55377 
1 1 1 12  6  3  o 436.938 5.8002 426.179 267.900 267.900 1914.55  71.682  1910.87  71.682  -0.00  -0.04  0.35  -0.03  0.4205017      11.60040 
1 1 1 12  6  4  o 562.529 5.7462 548.368 290.200 290.200 3070.04  91.392  3271.82  91.392  0.63   -1.71  0.37  0.31   -17.93488      11.49244 
1 1 1 12  6  5  o 321.595 3.5266 313.105 72.300  72.300  966.126  32.023  1106.10  32.023  1.26   3.93   0.76  -0.54  -21.76257      7.053140 
1 1 1 12  6  6  o 321.279 4.3330 313.064 163.900 163.900 1045.25  39.372  1021.34  39.372  -0.17  0.05   -0.06 0.04   3.721008       8.665941 
1 1 1 12  6  7  o 215.084 3.1510 205.357 293.300 293.300 494.040  19.137  432.714  19.137  0.53   -1.22  0.14  0.15   14.25616       6.301944 
1 1 1 12  6  8  o 471.121 6.1717 458.944 102.900 102.900 2181.47  82.229  2268.18  82.229  -0.14  0.61   0.22  0.10   -9.203003      12.34347 
1 1 1 12  6  9  o 439.227 5.4083 428.162 223.900 223.900 1793.52  67.052  2077.38  67.052  -1.14  -1.09  -0.00 -0.10  -32.31393      10.81662 
1 1 1 12  6  10 o 475.072 5.0046 463.017 260.600 260.600 2287.37  67.243  2234.54  67.243  -0.04  -0.23  0.07  -0.02  5.560272       10.00912 
1 1 1 12  6  11 o 369.459 3.9141 360.472 296.300 296.300 1351.12  40.900  1382.14  40.900  0.21   -0.41  0.21  0.28   -4.198151      7.828124 
1 1 1 12  6  12 o 311.375 3.4319 303.275 319.500 319.500 934.676  30.209  1006.98  30.209  0.75   -0.64  -0.03 0.18   -11.61011      6.863873 
1 1 1 12  6  13 o 123.606 2.4462 111.192 141.800 141.800 161.355  8.5426  144.604  8.5426  -0.53  0.42   -0.05 0.19   6.776009       4.892426 
1 1 1 12  6  14 o 156.673 2.1001 146.793 172.900 172.900 243.918  9.3062  247.211  9.3062  -0.06  0.01   -0.06 0.02   -1.050903      4.200205 
1 1 1 12  6  15 o 592.191 6.0008 577.174 1.1000  1.1000  3558.64  100.507 3481.28  100.507 0.27   0.01   -0.07 -0.00  6.531799       12.00159 
1 1 1 12  6  16 o 189.206 2.4604 180.314 318.600 318.600 392.387  13.124  325.621  13.124  3.85   -3.40  -0.14 1.14   17.64374       4.920813 
1 1 1 12  6  17 o 269.290 3.1591 261.885 217.000 217.000 703.357  24.053  749.077  24.053  -0.99  -0.75  -0.10 -0.36  -8.488922      6.318226 
1 1 1 12  6  18 o 273.982 3.1044 267.045 261.500 261.500 768.644  24.053  734.951  24.053  -0.06  -0.41  0.08  -0.02  6.148804       6.208878 
1 1 1 12  6  19 o 77.179  2.0770 56.054  115.700 115.700 60.323   4.5338  58.892   4.5338  -0.06  0.12   0.15  0.19   0.9275360      4.154033 
1 1 1 12  6  20 o 167.909 2.0802 157.445 330.900 330.900 278.804  9.8789  285.485  9.8789  0.49   -0.27  -0.50 0.80   -1.989594      4.160454 
1 1 1 12  6  21 o 214.133 2.5129 208.396 246.000 246.000 499.814  15.176  420.067  15.176  -1.38  -3.10  0.31  -0.34  18.62085       5.025712 
1 1 1 12  6  22 o 239.852 3.2148 233.667 125.700 125.700 620.986  21.762  533.842  21.762  -1.41  1.95   0.10  0.30   18.16624       6.429525 
1 1 1 12  6  23 o 225.225 3.1775 220.064 276.200 276.200 523.295  20.235  493.706  20.235  0.18   -1.66  1.11  0.24   6.568756       6.354923 
1 1 1 12  6  24 o 220.690 3.2425 215.131 69.800  69.800  500.864  20.235  475.809  20.235  0.10   0.27   0.04  -0.03  5.676529       6.485055 
1 1 1 12  6  25 o 256.197 3.5768 249.734 269.300 269.300 672.623  25.914  644.705  25.914  -0.00  -0.26  0.05  -0.00  5.448639       7.153558 
1 1 1 12  6  26 o 141.002 3.2318 135.970 270.900 270.900 194.142  12.885  204.689  12.885  0.00   -0.06  0.00  0.00   -3.740036      6.463630 
1 1 1 12  6  27 o 149.263 3.2723 144.417 284.500 284.500 198.246  13.745  250.265  13.745  0.72   -2.77  0.45  0.25   -17.42542      6.544629 
1 1 1 12  6  28 o 221.951 3.6490 216.340 160.800 160.800 494.087  22.908  494.994  22.908  -0.01  0.00   -0.01 0.01   -0.2042694     7.298045 
1 1 1 12  6  29 o 60.213  5.1300 52.767  260.300 260.300 23.242   7.9222  53.833   7.9222  -0.33  -1.95  0.19  -0.07  -26.00116      10.26007 
1 1 1 12  6  30 o 63.796  3.9571 54.434  342.000 342.000 58.605   6.7291  26.344   6.7291  2.06   -0.67  -0.14 0.10   25.28483       7.914272 
1 1 1 12  6  31 o 256.245 3.1286 249.736 172.500 172.500 641.078  22.669  676.441  22.669  -0.32  0.04   -0.04 0.01   -6.900330      6.257175 
1 1 1 12  6  32 o 194.995 3.0027 190.058 325.900 325.900 384.370  16.560  378.595  16.560  0.07   -0.05  -0.03 0.06   1.480728       6.005344 
1 1 1 12  6  33 o 163.492 3.0758 158.194 235.100 235.100 272.743  14.222  263.914  14.222  -0.11  -0.16  0.04  -0.10  2.700119       6.151594 
1 1 1 12  6  34 o 190.577 3.0547 185.715 209.500 209.500 369.862  16.465  359.696  16.465  -0.18  -0.10  -0.06 -0.10  2.666962       6.109475 
1 1 1 12  6  35 o 102.701 3.8116 99.098  17.400  17.400  105.757  11.072  106.854  11.072  0.04   0.01   -0.10 -0.07  -0.5343933     7.623250 
1 1 1 12  6  36 o 83.956  6.5939 79.229  0.0000  0.0000  71.443   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  6  37 o 81.139  7.3522 76.040  0.0000  0.0000  67.148   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  6  38 o 47.363  11.896 42.514  0.0000  0.0000  24.673   11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  6  39 o 114.097 8.1773 111.207 0.0000  0.0000  134.439  18.660  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  6  40 o 42.514  16.763 36.100  0.0000  0.0000  15.797   20.951  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  6  41 o 37.495  15.465 31.818  0.0000  0.0000  9.2585   18.756  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  6  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  6  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  6  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  7  0  o 106.901 1.6566 87.023  43.800  43.800  97.166   4.9633  132.816  4.9633  4.04   3.88   -0.07 -1.84  -16.67421      3.313138 
1 1 1 12  7  1  f 107.947 1.8069 100.913 160.200 160.200 103.275  5.4883  130.621  5.4883  -3.03  1.09   -0.84 0.69   -12.66637      3.613714 
1 1 1 12  7  2  o 309.573 5.6264 296.446 179.500 179.500 1016.28  49.204  905.517  49.204  -1.30  0.01   -0.24 0.00   17.89041       11.25285 
1 1 1 12  7  3  f 172.790 2.1299 157.710 15.700  15.700  310.063  10.404  287.442  10.404  1.29   0.36   -0.65 -0.40  6.545853       4.259837 
1 1 1 12  7  4  o 466.894 4.5332 455.200 281.500 281.500 2121.10  59.846  2245.08  59.846  0.17   -0.82  0.13  0.05   -13.27783      9.066367 
1 1 1 12  7  5  o 450.785 4.4544 439.516 184.800 184.800 2057.00  56.792  2012.43  56.792  -0.31  -0.03  -0.13 -0.02  4.944061       8.908811 
1 1 1 12  7  6  o 409.767 4.4307 399.398 36.900  36.900  1691.96  51.351  1670.68  51.351  0.05   0.04   -0.01 -0.02  2.597198       8.861445 
1 1 1 12  7  7  o 244.758 3.4333 238.737 199.600 199.600 606.287  23.767  592.876  23.767  -0.49  -0.17  -0.71 -0.58  2.739548       6.866503 
1 1 1 12  7  8  o 143.775 2.8503 133.165 223.300 223.300 187.031  11.549  227.644  11.549  -0.51  -0.49  -0.00 -0.05  -14.12384      5.700667 
1 1 1 12  7  9  o 300.978 3.3478 293.329 8.4000  8.4000  881.225  28.491  932.529  28.491  0.25   0.04   -0.02 -0.01  -8.522766      6.695652 
1 1 1 12  7  10 o 140.082 2.1220 124.866 58.200  58.200  206.407  8.3994  186.458  8.3994  0.48   0.77   0.13  -0.27  7.120346       4.243981 
1 1 1 12  7  11 o 62.005  2.3947 42.966  0.0000  0.0000  38.466   4.1997  38.466   4.1997  0.00   0.00   -0.30 -0.01  0.000000       4.789364 
1 1 1 12  7  12 o 133.582 1.9721 109.135 177.400 177.400 170.089  7.4450  187.126  7.4450  -0.56  0.03   -0.14 0.01   -6.377136      3.944293 
1 1 1 12  7  13 o 152.299 2.1458 143.702 287.600 287.600 255.181  9.2107  210.034  9.2107  0.67   -2.10  0.22  0.15   14.82184       4.291673 
1 1 1 12  7  14 o 273.244 3.1509 265.393 307.800 307.800 775.564  24.339  719.822  24.339  0.81   -1.05  0.07  0.29   10.20001       6.301873 
1 1 1 12  7  15 o 261.707 3.1142 255.139 2.2000  2.2000  677.062  23.051  694.338  23.051  0.37   0.01   -0.22 -0.02  -3.300629      6.228458 
1 1 1 12  7  16 f 294.078 3.3339 286.626 92.000  92.000  879.841  27.728  852.543  27.728  -0.00  0.09   0.01  0.00   4.641296       6.667715 
1 1 1 12  7  17 o 256.576 2.9594 250.087 289.500 289.500 609.007  21.428  711.327  21.428  1.35   -3.82  0.52  0.42   -19.93959      5.918837 
1 1 1 12  7  18 o 157.630 2.2550 151.684 153.400 153.400 271.980  10.022  226.403  10.022  -3.16  1.58   -0.45 0.60   14.45679       4.509966 
1 1 1 12  7  19 o 262.008 3.0342 255.368 235.600 235.600 666.849  22.478  708.607  22.478  -0.50  -0.74  0.08  -0.20  -7.968933      6.068477 
1 1 1 12  7  20 o 146.255 2.0022 140.386 200.600 200.600 248.452  8.2085  182.258  8.2085  -7.30  -2.74  -1.03 -0.90  22.62950       4.004467 
1 1 1 12  7  21 o 275.449 3.3491 268.705 309.300 309.300 806.680  26.057  715.861  26.057  1.52   -1.86  0.08  0.39   16.48563       6.698197 
1 1 1 12  7  22 f 307.957 3.8261 300.194 256.600 256.600 984.930  33.311  918.593  33.311  -0.27  -1.11  0.22  -0.11  10.77042       7.652219 
1 1 1 12  7  23 o 138.212 2.9795 134.649 297.100 297.100 196.289  11.645  186.649  11.645  0.14   -0.27  0.08  0.11   3.487457       5.958935 
1 1 1 12  7  24 o 218.273 3.3312 212.645 192.800 192.800 442.307  20.521  514.752  20.521  -2.69  -0.61  -0.48 -0.23  -16.59506      6.662425 
1 1 1 12  7  25 o 177.735 3.2396 173.094 300.400 300.400 303.096  16.274  330.823  16.274  0.39   -0.66  0.09  0.16   -7.800262      6.479130 
1 1 1 12  7  26 o 95.194  3.6518 83.413  218.300 218.300 89.387   9.8312  92.585   9.8312  -0.21  -0.17  -0.13 -0.54  -1.679474      7.303514 
1 1 1 12  7  27 o 22.390  9.8156 13.206  0.0000  0.0000  -1.9090  8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  7  28 o 96.776  3.1538 90.877  124.200 124.200 114.299  8.4949  75.547   8.4949  -0.22  0.32   0.00  0.01   20.02150       6.307525 
1 1 1 12  7  29 o 211.219 3.0710 205.850 254.400 254.400 472.182  18.326  423.360  18.326  -0.15  -0.55  0.04  -0.02  11.55717       6.141994 
1 1 1 12  7  30 o 73.938  3.7197 66.564  31.200  31.200  54.835   7.7790  54.978   7.7790  0.01   0.00   -0.05 -0.10  -0.9681702E-01 7.439455 
1 1 1 12  7  31 o 259.302 3.3339 252.766 307.100 307.100 703.739  24.435  647.043  24.435  0.37   -0.49  0.02  0.07   10.93245       6.667701 
1 1 1 12  7  32 o 167.012 2.8706 162.773 200.100 200.100 290.019  13.554  269.832  13.554  -0.24  -0.09  -0.02 -0.02  6.043655       5.741254 
1 1 1 12  7  33 o 106.298 3.8584 101.962 256.900 256.900 116.972  11.597  110.577  11.597  -0.01  -0.03  0.00  -0.00  3.008080       7.716781 
1 1 1 12  7  34 o 101.622 3.4797 97.342  26.800  26.800  89.817   9.9266  119.072  9.9266  0.31   0.15   -0.01 -0.01  -14.39391      6.959317 
1 1 1 12  7  35 o 92.340  3.7825 88.572  188.200 188.200 86.094   9.8789  85.903   9.8789  -0.00  -0.00  -0.02 -0.01  0.1033630      7.564916 
1 1 1 12  7  36 o 109.580 6.5545 106.806 0.0000  0.0000  121.935  14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  7  37 o 58.527  12.032 51.482  0.0000  0.0000  37.463   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  7  38 o 128.563 6.2549 125.307 0.0000  0.0000  168.275  16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  7  39 o 157.234 7.3301 153.254 0.0000  0.0000  253.844  23.051  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  7  40 o 105.390 9.8944 102.457 0.0000  0.0000  117.735  20.855  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  7  41 o 54.175  15.781 49.642  0.0000  0.0000  35.507   18.135  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  7  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  7  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  7  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  8  0  o 426.384 4.1708 415.541 292.300 292.300 1911.87  50.253  1731.05  50.253  0.65   -1.60  0.15  0.14   21.20471       8.341679 
1 1 1 12  8  1  o 287.525 3.2776 278.520 76.100  76.100  868.865  26.630  786.875  26.630  0.35   1.42   0.23  -0.12  14.25787       6.555130 
1 1 1 12  8  2  o 270.767 3.0630 263.437 74.700  74.700  773.512  23.433  694.863  23.433  0.59   2.16   0.47  -0.28  14.52347       6.126009 
1 1 1 12  8  3  o 192.691 2.1581 166.771 195.500 195.500 397.971  11.740  345.809  11.740  -2.18  -0.60  -0.44 -0.26  13.53523       4.316177 
1 1 1 12  8  4  o 169.335 2.0655 155.193 290.800 290.800 269.641  9.8789  304.575  9.8789  1.12   -2.96  1.26  1.12   -10.31503      4.130944 
1 1 1 12  8  5  o 382.420 3.8834 371.914 31.500  31.500  1433.25  41.997  1495.62  41.997  1.19   0.73   -0.38 -0.74  -8.155334      7.766743 
1 1 1 12  8  6  o 412.806 4.1711 402.336 84.100  84.100  1767.84  48.679  1646.48  48.679  0.03   0.32   0.01  -0.00  14.69971       8.342253 
1 1 1 12  8  7  o 261.796 2.7788 251.595 307.200 307.200 706.460  20.569  665.512  20.569  0.50   -0.66  0.06  0.23   7.820465       5.557530 
1 1 1 12  8  8  o 253.775 3.0637 246.357 320.200 320.200 711.661  21.905  580.754  21.905  4.77   -3.97  -0.24 1.31   25.79195       6.127303 
1 1 1 12  8  9  o 217.421 2.7723 210.868 1.5000  1.5000  492.894  17.038  453.617  17.038  2.02   0.05   -1.06 -0.05  9.032455       5.544594 
1 1 1 12  8  10 o 228.167 3.0256 219.017 314.400 314.400 536.753  19.519  505.637  19.519  0.80   -0.81  0.01  0.46   6.818710       6.051161 
1 1 1 12  8  11 o 80.284  2.1245 47.820  55.400  55.400  67.577   4.8201  61.469   4.8201  0.26   0.38   0.06  -0.17  3.804420       4.248938 
1 1 1 12  8  12 o 130.734 2.0917 116.033 333.500 333.500 165.412  7.7313  176.674  7.7313  1.31   -0.65  -0.83 1.09   -4.307556      4.183364 
1 1 1 12  8  13 o 290.151 3.2392 283.109 158.800 158.800 848.820  26.582  837.080  26.582  -0.30  0.12   -0.33 0.30   2.023102       6.478316 
1 1 1 12  8  14 o 376.974 4.0590 367.039 154.900 154.900 1496.63  43.238  1353.93  43.238  -3.06  1.43   -0.49 0.59   18.92636       8.118005 
1 1 1 12  8  15 o 157.973 2.2110 152.676 136.800 136.800 250.933  9.8789  248.547  9.8789  -0.06  0.06   -0.01 0.16   0.7552490      4.421940 
1 1 1 12  8  16 o 172.899 2.4009 165.749 63.400  63.400  294.267  11.740  304.193  11.740  0.12   0.24   0.07  -0.10  -2.870636      4.801864 
1 1 1 12  8  17 o 213.870 2.6911 208.515 47.900  47.900  471.084  16.274  445.027  16.274  0.37   0.41   0.01  -0.12  6.091873       5.382184 
1 1 1 12  8  18 o 88.103  2.1245 81.297  289.900 289.900 89.769   5.2496  66.480   5.2496  0.90   -2.49  0.37  0.31   13.21716       4.249077 
1 1 1 12  8  19 o 133.182 2.1939 127.114 324.300 324.300 186.697  8.2563  168.657  8.2563  0.41   -0.29  -0.02 0.06   6.772568       4.387766 
1 1 1 12  8  20 o 119.804 2.0429 112.136 168.900 168.900 139.163  6.9200  148.231  6.9200  -0.46  0.09   -0.16 0.07   -3.784348      4.085845 
1 1 1 12  8  21 o 42.371  5.7081 28.089  288.800 288.800 20.903   6.6814  16.083   6.6814  0.14   -0.42  0.15  0.12   6.415676       11.41618 
1 1 1 12  8  22 o 152.947 2.7249 148.800 43.300  43.300  235.661  11.788  233.084  11.788  0.13   0.12   -0.04 -0.68  0.8424835      5.449830 
1 1 1 12  8  23 o 90.020  3.0944 81.384  282.500 282.500 84.328   7.8745  78.220   7.8745  0.09   -0.40  0.24  0.11   3.392967       6.188700 
1 1 1 12  8  24 o 63.346  5.1194 47.090  69.500  69.500  45.767   9.1153  35.411   9.1153  0.23   0.61   0.16  -0.14  8.174229       10.23880 
1 1 1 12  8  25 o 72.612  4.6577 39.039  153.700 153.700 57.173   9.5448  49.108   9.5448  -0.32  0.16   -0.08 0.10   5.553757       9.315329 
1 1 1 12  8  26 o 132.150 3.3070 125.310 348.500 348.500 173.954  12.361  176.436  12.361  0.09   -0.02  -0.15 0.07   -0.9389496     6.613993 
1 1 1 12  8  27 o 148.736 3.0290 143.216 312.600 312.600 220.581  12.742  223.062  12.742  0.10   -0.11  0.04  0.54   -0.8342438     6.057911 
1 1 1 12  8  28 f 107.831 3.3431 101.699 235.400 235.400 127.423  10.165  106.425  10.165  -0.71  -1.03  0.11  -0.30  9.736786       6.686299 
1 1 1 12  8  29 o 40.671  8.0304 29.454  0.0000  0.0000  17.276   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  8  30 o 137.767 2.5729 134.440 108.700 108.700 184.454  10.022  196.146  10.022  -0.18  0.54   0.24  0.19   -4.243546      5.145769 
1 1 1 12  8  31 f 270.075 3.3466 263.204 336.200 336.200 775.564  25.532  690.949  25.532  1.46   -0.64  -0.15 0.16   15.66504       6.693294 
1 1 1 12  8  32 o 122.445 3.0730 118.801 320.000 320.000 150.999  10.642  150.140  10.642  0.01   -0.01  -0.00 0.03   0.3507767      6.145943 
1 1 1 12  8  33 o 182.784 3.0377 178.159 290.100 290.100 343.804  15.701  327.769  15.701  0.04   -0.10  0.01  0.01   4.386398       6.075376 
1 1 1 12  8  34 o 33.177  12.130 27.499  0.0000  0.0000  9.5925   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  8  35 o 69.704  8.7638 65.747  0.0000  0.0000  49.919   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  8  36 o 72.521  7.6995 66.247  0.0000  0.0000  53.880   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  8  37 o 38.877  14.902 16.003  0.0000  0.0000  12.981   16.274  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  8  38 o 109.716 9.0475 106.938 0.0000  0.0000  125.228  19.853  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  8  39 o 48.006  17.016 42.578  0.0000  0.0000  26.153   20.521  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  8  40 o 61.790  16.734 56.123  0.0000  0.0000  46.960   21.189  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  8  41 o 81.051  12.218 76.406  0.0000  0.0000  72.445   19.805  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  8  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  8  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  9  0  o 522.948 4.7110 509.513 167.400 167.400 2777.49  69.677  2702.95  69.677  -1.08  0.24   -0.78 0.37   7.127319       9.422091 
1 1 1 12  9  1  o 133.743 1.8685 126.117 163.700 163.700 171.139  7.0632  186.887  7.0632  -0.69  0.20   -0.21 0.14   -5.887772      3.737057 
1 1 1 12  9  2  o 221.796 2.5610 213.398 151.400 151.400 550.068  15.988  437.582  15.988  -4.47  2.43   -0.44 0.68   25.35794       5.122057 
1 1 1 12  9  3  o 545.688 5.3493 531.930 338.600 338.600 3152.99  82.467  2822.50  82.467  2.19   -0.86  -0.19 0.17   30.28192       10.69851 
1 1 1 12  9  4  o 433.422 4.3912 422.361 358.800 358.800 1973.20  53.785  1792.80  53.785  1.77   -0.04  -0.24 0.01   20.81082       8.782366 
1 1 1 12  9  5  o 259.754 2.8461 252.475 115.200 115.200 654.822  20.903  696.008  20.903  -0.72  1.53   0.45  0.54   -7.927872      5.692272 
1 1 1 12  9  6  o 126.368 1.9323 115.562 335.600 335.600 197.625  6.7768  125.896  6.7768  15.85  -7.21  -2.78 3.19   28.38122       3.864632 
1 1 1 12  9  7  o 174.595 2.2622 160.741 65.400  65.400  295.698  11.167  314.454  11.167  0.31   0.68   0.16  -0.19  -5.371155      4.524390 
1 1 1 12  9  8  o 309.112 3.2614 301.002 163.600 163.600 912.914  28.491  1001.35  28.491  -2.18  0.64   -0.38 0.25   -14.30432      6.522736 
1 1 1 12  9  9  o 461.221 4.7412 449.909 304.800 304.800 2124.92  61.850  2140.38  61.850  0.13   -0.18  0.18  0.49   -1.676239      9.482452 
1 1 1 12  9  10 o 406.009 4.2070 396.176 323.600 323.600 1604.39  48.297  1700.36  48.297  1.50   -1.10  -0.18 0.60   -11.81909      8.414063 
1 1 1 12  9  11 o 309.528 3.7420 301.580 129.200 129.200 1001.01  32.739  919.739  32.739  -1.88  2.30   0.22  1.08   13.12872       7.484096 
1 1 1 12  9  12 o 75.427  1.7456 62.975  174.600 174.600 58.844   3.7225  55.026   3.7225  -0.97  0.09   -1.52 0.29   2.530853       3.491169 
1 1 1 12  9  13 o 218.852 2.7236 210.115 197.800 197.800 501.389  16.847  458.103  16.847  -1.44  -0.46  -0.28 -0.20  9.889297       5.447286 
1 1 1 12  9  14 o 140.124 2.0738 133.592 106.300 106.300 185.217  8.2085  208.077  8.2085  -0.50  1.71   0.48  0.30   -8.157028      4.147553 
1 1 1 12  9  15 o 307.140 3.4780 299.340 113.800 113.800 925.799  30.209  965.076  30.209  -0.32  0.73   0.21  0.23   -6.393951      6.956015 
1 1 1 12  9  16 o 223.631 2.6644 218.671 169.700 169.700 485.354  16.847  516.518  16.847  -1.94  0.35   -1.09 0.41   -6.967712      5.328721 
1 1 1 12  9  17 o 258.185 3.6561 251.258 179.300 179.300 638.357  26.678  699.444  26.678  -2.22  0.03   -0.74 0.02   -11.83005      7.312154 
1 1 1 12  9  18 o 212.227 2.5792 206.755 44.300  44.300  477.766  15.463  425.126  15.463  1.35   1.31   -0.01 -0.33  12.40170       5.158485 
1 1 1 12  9  19 o 76.289  1.9486 70.038  179.300 179.300 55.074   4.1997  61.516   4.1997  -1.24  0.01   -1.04 0.02   -4.222603      3.897116 
1 1 1 12  9  20 o 143.366 2.9868 133.947 171.000 171.000 235.137  12.026  178.774  12.026  -3.23  0.51   -0.45 0.15   19.65668       5.973652 
1 1 1 12  9  21 o 223.713 3.8015 218.063 98.100  98.100  496.664  24.053  508.214  24.053  -0.02  0.16   0.09  0.03   -2.581268      7.602963 
1 1 1 12  9  22 o 131.587 3.0563 126.593 3.1000  3.1000  162.882  11.358  184.645  11.358  1.53   0.08   -0.60 -0.07  -8.269150      6.112675 
1 1 1 12  9  23 o 121.527 2.9313 117.425 176.600 176.600 166.223  10.022  130.955  10.022  -2.40  0.14   -0.46 0.06   14.51035       5.862607 
1 1 1 12  9  24 o 33.507  10.759 9.2892  0.0000  0.0000  11.167   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  9  25 o 177.279 3.0378 172.775 322.100 322.100 303.334  15.224  327.149  15.224  1.03   -0.81  -0.16 0.65   -6.716629      6.075608 
1 1 1 12  9  26 o 191.160 2.8955 186.491 7.4000  7.4000  372.773  15.653  359.935  15.653  0.44   0.06   -0.28 -0.08  3.357864       5.790945 
1 1 1 12  9  27 o 129.888 2.8560 125.959 274.600 274.600 152.431  10.452  186.744  10.452  0.03   -0.44  0.02  0.00   -13.20896      5.711941 
1 1 1 12  9  28 o 185.270 3.4108 180.441 313.200 313.200 381.125  17.801  309.872  17.801  1.62   -1.72  0.02  0.33   19.22928       6.821533 
1 1 1 12  9  29 o 109.659 2.9396 105.665 323.100 323.100 123.748  9.1153  117.544  9.1153  0.29   -0.22  -0.09 0.30   2.828835       5.879238 
1 1 1 12  9  30 o 156.481 2.8597 152.531 99.700  99.700  219.388  12.599  273.459  12.599  -0.23  1.34   0.11  0.04   -17.27731      5.719417 
1 1 1 12  9  31 o 150.176 2.8782 146.082 330.800 330.800 235.996  12.217  217.001  12.217  0.38   -0.21  -0.05 0.08   6.323990       5.756409 
1 1 1 12  9  32 o 150.705 3.2002 146.846 306.600 306.600 208.745  13.601  248.881  13.601  0.51   -0.69  0.02  0.08   -13.31602      6.400448 
1 1 1 12  9  33 o 50.564  8.3057 42.981  0.0000  0.0000  26.105   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  9  34 o 175.219 5.3656 170.781 0.0000  0.0000  310.207  18.803  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  9  35 o 27.697  11.976 18.481  0.0000  0.0000  -0.1909  12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  9  36 o 99.481  8.3233 96.720  0.0000  0.0000  102.082  16.560  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  9  37 o 68.807  12.343 65.067  0.0000  0.0000  52.115   16.369  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  9  38 o 30.035  13.489 14.693  0.0000  0.0000  -4.0565  16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  9  39 o 33.062  13.349 29.005  0.0000  0.0000  7.6359   13.649  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  9  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  9  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  9  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  10 0  o 545.012 5.8254 531.598 298.600 298.600 3073.24  89.769  2891.32  89.769  1.00   -1.83  0.35  0.54   16.68994       11.65087 
1 1 1 12  10 1  o 357.513 4.3102 349.089 349.000 349.000 1316.80  43.572  1245.31  43.572  2.32   -0.45  -1.35 0.54   9.998322       8.620420 
1 1 1 12  10 2  o 376.556 3.9476 366.015 353.000 353.000 1580.72  41.854  1268.70  41.854  10.73  -1.32  -1.52 0.38   41.43073       7.895226 
1 1 1 12  10 3  o 251.770 2.9414 244.622 135.800 135.800 588.533  20.903  682.216  20.903  -2.94  2.85   -0.02 0.78   -18.60478      5.882778 
1 1 1 12  10 4  o 461.967 4.6593 450.352 54.000  54.000  2267.61  60.800  2015.44  60.800  1.83   2.52   0.12  -0.36  27.29346       9.318566 
1 1 1 12  10 5  o 287.441 3.1640 280.162 9.4000  9.4000  823.909  25.723  830.638  25.723  0.25   0.04   -0.76 -0.26  -1.170502      6.327982 
1 1 1 12  10 6  o 242.173 2.6571 236.356 131.200 131.200 616.977  18.183  557.847  18.183  -1.40  1.59   0.06  0.44   12.20824       5.314167 
1 1 1 12  10 7  o 272.005 3.0607 265.369 153.800 153.800 776.089  23.528  706.460  23.528  -3.32  1.63   -0.86 1.12   12.79929       6.121427 
1 1 1 12  10 8  o 93.988  1.7968 60.963  22.900  22.900  84.138   4.7724  92.728   4.7724  0.75   0.32   -0.24 -0.24  -4.569893      3.593631 
1 1 1 12  10 9  o 126.844 1.8087 117.215 311.600 311.600 139.545  6.4428  183.929  6.4428  2.72   -3.06  0.07  0.59   -17.49532      3.617332 
1 1 1 12  10 10 o 255.450 2.8765 248.817 219.300 219.300 689.374  20.760  618.361  20.760  -1.47  -1.20  -0.06 -0.29  13.89967       5.752917 
1 1 1 12  10 11 o 176.606 2.2074 169.859 295.700 295.700 319.560  11.024  304.814  11.024  0.18   -0.37  0.08  0.10   4.175034       4.414894 
1 1 1 12  10 12 o 180.028 2.2776 174.465 336.700 336.700 320.944  11.597  327.864  11.597  0.08   -0.03  -0.02 0.02   -1.921906      4.555192 
1 1 1 12  10 13 o 79.737  2.6250 75.330  145.200 145.200 42.618   5.6314  88.910   5.6314  -6.88  4.78   -0.42 1.12   -29.02810      5.249946 
1 1 1 12  10 14 o 205.125 3.1645 199.768 204.800 204.800 392.626  18.326  451.756  18.326  -2.12  -0.98  -0.30 -0.35  -14.41316      6.329052 
1 1 1 12  10 15 o 96.974  1.9551 90.271  357.200 357.200 117.831  5.2496  73.066   5.2496  9.84   -0.48  -2.05 0.20   23.08090       3.910263 
1 1 1 12  10 16 o 177.300 2.3848 171.729 178.500 178.500 290.306  11.931  340.177  11.931  -2.61  0.07   -0.46 0.02   -14.06422      4.769572 
1 1 1 12  10 17 o 265.746 3.0808 258.962 247.200 247.200 683.743  23.146  732.231  23.146  -0.36  -0.85  0.13  -0.13  -9.122925      6.161535 
1 1 1 12  10 18 o 217.997 3.3848 212.696 216.500 216.500 497.714  20.855  455.956  20.855  -1.01  -0.75  -0.10 -0.33  9.577774       6.769662 
1 1 1 12  10 19 o 291.178 3.8027 283.770 352.000 352.000 791.981  31.259  912.437  31.259  4.16   -0.59  -0.90 0.26   -20.68417      7.605490 
1 1 1 12  10 20 o 160.350 3.1247 155.958 188.900 188.900 292.978  14.079  224.876  14.079  -4.20  -0.66  -0.69 -0.22  21.23550       6.249341 
1 1 1 12  10 21 o 184.453 3.5664 179.349 14.200  14.200  315.695  18.565  368.334  18.565  2.63   0.67   -0.67 -0.36  -14.26912      7.132817 
1 1 1 12  10 22 o 123.754 3.5955 119.589 73.200  73.200  166.987  12.551  141.025  12.551  0.28   0.92   0.15  -0.10  10.48934       7.191018 
1 1 1 12  10 23 o 56.191  5.2915 36.786  118.400 118.400 27.680   8.3517  36.270   8.3517  -0.07  0.12   0.01  0.01   -7.643871      10.58303 
1 1 1 12  10 24 o 151.066 3.2169 146.577 29.200  29.200  231.128  13.745  226.689  13.745  0.27   0.15   -0.43 -0.70  1.468994       6.433727 
1 1 1 12  10 25 o 323.770 3.9294 315.617 199.200 199.200 1052.98  35.984  1053.84  35.984  -0.01  -0.00  -0.11 -0.09  -0.1326599     7.858829 
1 1 1 12  10 26 o 52.832  5.2759 44.802  329.400 329.400 41.329   7.2063  18.135   7.2063  0.99   -0.58  -0.04 0.08   22.59383       10.55171 
1 1 1 12  10 27 f 249.613 3.3878 243.307 25.500  25.500  644.848  23.910  606.764  23.910  0.32   0.15   -0.03 -0.04  7.628586       6.775572 
1 1 1 12  10 28 o 129.633 2.6944 125.690 251.900 251.900 170.184  9.8789  166.843  9.8789  -0.06  -0.19  0.35  -0.26  1.288513       5.388799 
1 1 1 12  10 29 o 206.671 2.8330 201.445 155.400 155.400 426.128  16.560  431.092  16.560  -0.05  0.02   -0.02 0.03   -1.200760      5.666016 
1 1 1 12  10 30 f 76.359  3.6419 71.223  207.500 207.500 71.825   7.7313  46.865   7.7313  -1.06  -0.55  -0.07 -0.10  16.34370       7.283739 
1 1 1 12  10 31 o 89.754  3.5719 85.130  324.300 324.300 81.704   9.0676  80.558   9.0676  0.01   -0.01  -0.00 0.00   0.6380615      7.143786 
1 1 1 12  10 32 o 27.594  10.676 16.411  0.0000  0.0000  5.3451   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  10 33 o 85.250  7.3056 81.314  0.0000  0.0000  74.115   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  10 34 o 75.638  8.5494 71.175  0.0000  0.0000  58.987   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  10 35 o 58.295  13.958 53.994  0.0000  0.0000  38.418   16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  10 36 o 66.858  12.491 61.891  0.0000  0.0000  49.394   16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  10 37 o 40.518  15.217 33.845  0.0000  0.0000  16.226   16.703  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  10 38 o 59.585  13.864 53.587  0.0000  0.0000  41.377   16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  10 39 o 33.303  14.822 27.994  0.0000  0.0000  -1.3840  19.996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  10 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  10 41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  11 0  o 217.342 2.6413 211.409 12.300  12.300  493.133  16.226  453.045  16.226  1.22   0.27   -0.24 -0.11  9.222366       5.282635 
1 1 1 12  11 1  o 195.066 2.8679 189.862 350.800 350.800 424.792  15.749  339.557  15.749  4.61   -0.74  -0.68 0.23   21.84772       5.735853 
1 1 1 12  11 2  o 306.459 3.5756 299.408 125.500 125.500 980.253  30.973  902.558  30.973  -2.06  2.90   0.52  1.51   12.67624       7.151120 
1 1 1 12  11 3  o 102.244 1.8018 94.256  145.600 145.600 111.674  5.2019  97.739   5.2019  -1.79  1.23   -0.39 1.02   6.814789       3.603586 
1 1 1 12  11 4  o 397.096 4.0937 387.450 142.100 142.100 1634.98  45.958  1527.89  45.958  -1.96  1.53   -0.20 0.80   13.48453       8.187309 
1 1 1 12  11 5  o 245.574 2.7893 237.990 184.700 184.700 652.674  19.328  556.845  19.328  -7.18  -0.59  -2.06 -0.34  19.51144       5.578588 
1 1 1 12  11 6  o 74.396  1.7844 69.327  275.800 275.800 64.093   3.7225  47.295   3.7225  0.32   -3.14  0.82  0.17   11.29025       3.568822 
1 1 1 12  11 7  o 162.564 2.0974 156.470 215.500 215.500 272.839  9.6403  256.231  9.6403  -0.95  -0.68  -0.20 -0.58  5.108139       4.194788 
1 1 1 12  11 8  o 137.829 1.8859 132.875 301.600 301.600 195.764  7.3495  184.501  7.3495  0.79   -1.29  0.69  1.36   4.085800       3.771770 
1 1 1 12  11 9  o 183.762 2.2912 178.269 214.400 214.400 313.118  11.883  363.896  11.883  -3.08  -2.11  -0.34 -0.87  -13.81636      4.582342 
1 1 1 12  11 10 o 312.986 3.7415 305.102 183.700 183.700 972.140  33.121  992.947  33.121  -0.15  -0.01  -0.04 -0.01  -3.324066      7.482991 
1 1 1 12  11 11 o 243.602 2.7134 236.381 218.400 218.400 531.312  18.612  660.979  18.612  -7.70  -6.11  -0.46 -1.98  -26.61436      5.426889 
1 1 1 12  11 12 o 322.219 3.4142 314.070 60.500  60.500  1044.54  31.116  1037.28  31.116  0.02   0.03   0.01  -0.01  1.125641       6.828434 
1 1 1 12  11 13 o 198.237 2.3759 193.186 182.100 182.100 379.263  13.315  407.945  13.315  -0.78  -0.03  -0.15 -0.01  -7.234314      4.751805 
1 1 1 12  11 14 o 181.756 2.3962 177.127 110.100 110.100 319.322  12.313  342.468  12.313  -0.19  0.51   0.08  0.07   -6.367371      4.792408 
1 1 1 12  11 15 o 121.738 2.4784 113.875 39.800  39.800  132.530  8.4949  165.221  8.4949  2.39   1.99   -0.14 -0.77  -13.42683      4.956785 
1 1 1 12  11 16 o 132.874 2.0709 127.968 182.900 182.900 183.356  7.7790  170.279  7.7790  -0.37  -0.02  -0.07 -0.01  4.920578       4.141828 
1 1 1 12  11 17 o 114.683 1.9277 110.175 16.300  16.300  128.712  6.2519  134.630  6.2519  0.74   0.22   -0.92 -0.59  -2.580070      3.855469 
1 1 1 12  11 18 o 27.764  4.5646 13.248  324.400 324.400 2.3862   3.9611  13.363   3.9611  1.54   -1.10  -0.11 0.33   -17.43045      9.129276 
1 1 1 12  11 19 o 175.134 3.2822 170.708 39.500  39.500  285.819  16.226  330.394  16.226  0.30   0.25   -0.00 -0.02  -12.72575      6.564330 
1 1 1 12  11 20 o 120.995 3.4871 117.176 131.200 131.200 150.474  11.931  143.411  11.931  -0.20  0.23   0.03  0.22   2.918777       6.974110 
1 1 1 12  11 21 o 29.516  9.5287 15.616  0.0000  0.0000  8.5903   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  11 22 o 191.114 3.5051 186.270 23.400  23.400  370.052  18.946  363.085  18.946  0.15   0.06   -0.11 -0.12  1.822937       7.010294 
1 1 1 12  11 23 o 183.203 3.4660 178.644 194.000 194.000 320.801  17.944  353.397  17.944  -0.80  -0.20  -0.15 -0.08  -8.896011      6.932049 
1 1 1 12  11 24 o 127.674 2.9845 124.538 178.500 178.500 140.357  10.690  188.319  10.690  -2.92  0.08   -0.42 0.02   -18.78333      5.968947 
1 1 1 12  11 25 o 149.642 3.1701 145.814 306.100 306.100 216.524  13.410  233.084  13.410  0.18   -0.25  0.02  0.06   -5.533279      6.340132 
1 1 1 12  11 26 o 122.677 3.2150 119.352 111.800 111.800 130.525  11.072  173.095  11.072  -0.65  1.63   0.15  0.15   -17.35034      6.429933 
1 1 1 12  11 27 o 109.544 2.6553 105.658 15.200  15.200  111.245  8.2085  129.809  8.2085  0.64   0.17   -0.09 -0.05  -8.473640      5.310539 
1 1 1 12  11 28 o 133.449 2.5109 129.852 59.700  59.700  136.968  9.2585  225.735  9.2585  3.02   5.16   0.26  -0.47  -33.25867      5.021707 
1 1 1 12  11 29 o 42.596  8.0794 35.082  0.0000  0.0000  19.042   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  11 30 o 49.457  7.9127 42.970  0.0000  0.0000  24.912   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  11 31 o 82.878  3.5427 79.185  92.200  92.200  70.250   8.3040  68.341   8.3040  -0.00  0.07   0.08  0.01   1.151657       7.085361 
1 1 1 12  11 32 o 124.756 5.1834 121.596 0.0000  0.0000  157.299  12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  11 33 o 68.968  7.6463 64.921  0.0000  0.0000  48.774   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  11 34 o 66.223  9.6929 61.560  0.0000  0.0000  45.911   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  11 35 o 63.197  11.528 59.640  0.0000  0.0000  43.858   14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  11 36 o 50.486  14.261 46.845  0.0000  0.0000  29.637   15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  11 37 o 62.132  13.401 57.307  0.0000  0.0000  44.622   16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  11 38 o 63.607  14.691 59.674  0.0000  0.0000  48.058   18.326  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  11 39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  11 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  12 0  o 291.699 3.3954 284.626 171.400 171.400 853.641  28.014  852.161  28.014  -0.04  0.01   -0.53 0.16   0.2536011      6.790876 
1 1 1 12  12 1  o 135.608 1.9892 130.153 132.200 132.200 206.932  7.5881  162.501  7.5881  -1.86  2.05   0.03  0.33   16.38218       3.978433 
1 1 1 12  12 2  o 143.501 2.1418 135.967 334.900 334.900 196.480  8.6858  215.999  8.6858  0.80   -0.37  -0.13 0.16   -6.801041      4.283562 
1 1 1 12  12 3  o 102.747 1.9359 95.319  234.600 234.600 121.171  5.5837  91.201   5.5837  -2.50  -3.52  0.33  -0.93  14.58464       3.871874 
1 1 1 12  12 4  o 275.102 3.4227 268.154 111.300 111.300 747.741  26.630  769.837  26.630  -0.06  0.16   0.03  0.02   -4.016022      6.845382 
1 1 1 12  12 5  o 229.383 2.7475 223.320 65.300  65.300  495.758  17.801  559.279  17.801  1.08   2.36   0.34  -0.40  -13.84602      5.494948 
1 1 1 12  12 6  o 366.632 3.8659 357.501 332.700 332.700 1358.94  40.088  1338.33  40.088  0.35   -0.18  -0.26 0.37   2.811646       7.731806 
1 1 1 12  12 7  o 379.148 4.0558 369.420 235.100 235.100 1396.12  43.477  1490.09  43.477  -0.82  -1.18  0.11  -0.30  -12.39209      8.111584 
1 1 1 12  12 8  o 100.290 2.2938 91.450  173.800 173.800 92.680   6.4905  109.049  6.4905  -2.19  0.24   -0.91 0.20   -8.160965      4.587544 
1 1 1 12  12 9  o 361.461 3.7344 352.662 245.600 245.600 1303.58  38.179  1317.76  38.179  -0.15  -0.34  0.54  -0.61  -1.960663      7.468884 
1 1 1 12  12 10 o 161.586 2.1722 154.300 127.300 127.300 265.919  9.9266  256.899  9.9266  -0.08  0.10   0.01  0.02   2.791031       4.344408 
1 1 1 12  12 11 o 248.788 2.7875 242.507 32.300  32.300  614.638  19.615  625.663  19.615  0.15   0.09   -0.04 -0.09  -2.215576      5.575027 
1 1 1 12  12 12 o 202.277 2.4769 196.794 353.200 353.200 373.155  14.126  448.177  14.126  4.44   -0.53  -0.82 0.20   -18.54445      4.953790 
1 1 1 12  12 13 o 128.344 2.0033 120.530 70.900  70.900  151.715  7.2541  178.631  7.2541  1.22   3.54   1.24  -0.97  -10.48605      4.006629 
1 1 1 12  12 14 o 71.877  2.0664 54.342  161.700 161.700 53.212   4.1997  50.253   4.1997  -0.28  0.09   -0.21 0.15   2.058311       4.132861 
1 1 1 12  12 15 o 113.185 1.9730 108.018 296.500 296.500 139.211  6.2996  117.735  6.2996  0.62   -1.24  0.16  0.21   9.487076       3.945964 
1 1 1 12  12 16 o 155.105 2.2098 149.918 43.000  43.000  251.124  9.6880  230.937  9.6880  0.30   0.28   -0.00 -0.05  6.507629       4.419568 
1 1 1 12  12 17 o 135.551 3.2097 131.514 250.200 250.200 149.329  12.122  222.919  12.122  -1.28  -3.54  0.28  -0.23  -27.14507      6.419447 
1 1 1 12  12 18 o 200.159 4.7047 195.091 122.000 122.000 394.535  26.630  412.002  26.630  -0.01  0.02   0.00  0.00   -4.363281      9.409342 
1 1 1 12  12 19 o 201.271 3.4126 196.313 283.800 283.800 397.637  19.424  415.438  19.424  0.13   -0.54  0.28  0.15   -4.422165      6.825178 
1 1 1 12  12 20 o 66.475  3.8581 60.998  118.400 118.400 44.336   7.2541  44.431   7.2541  -0.00  0.00   0.00  0.01   -0.7178497E-01 7.716285 
1 1 1 12  12 21 o 51.805  14.904 42.121  0.0000  0.0000  28.491   16.274  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  12 22 o 30.112  10.379 19.611  0.0000  0.0000  8.3994   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  12 23 o 100.704 3.4206 92.958  117.000 117.000 97.357   9.7357  106.425  9.7357  -0.17  0.33   0.09  0.12   -4.502090      6.841177 
1 1 1 12  12 24 o 140.905 3.0418 137.342 158.200 158.200 196.576  12.122  201.873  12.122  -0.17  0.07   -0.13 0.12   -1.879776      6.083570 
1 1 1 12  12 25 o 137.413 3.2415 132.421 56.200  56.200  171.234  12.551  208.984  12.551  0.39   0.59   0.02  -0.05  -13.73582      6.483016 
1 1 1 12  12 26 o 118.948 2.4598 113.348 228.500 228.500 153.290  8.2563  130.907  8.2563  -0.73  -0.82  0.03  -0.22  9.408562       4.919610 
1 1 1 12  12 27 o 161.525 2.8313 157.393 336.300 336.300 256.565  12.933  267.493  12.933  0.29   -0.13  -0.11 0.12   -3.383011      5.662693 
1 1 1 12  12 28 o 88.623  3.6079 85.177  359.500 359.500 68.102   8.9721  90.962   8.9721  1.29   -0.01  -0.23 0.00   -12.89722      7.215816 
1 1 1 12  12 29 f 113.355 2.8284 110.535 266.000 266.000 127.232  9.0676  131.146  9.0676  -0.01  -0.14  0.13  -0.02  -1.726158      5.656832 
1 1 1 12  12 30 o 90.675  5.4474 87.007  0.0000  0.0000  83.135   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  12 31 o 112.230 3.3515 108.710 194.800 194.800 114.251  10.595  140.738  10.595  -0.93  -0.24  -0.12 -0.07  -11.80025      6.702975 
1 1 1 12  12 32 o 35.164  11.676 26.689  0.0000  0.0000  12.742   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  12 33 o 139.017 5.7331 135.497 0.0000  0.0000  196.385  15.940  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  12 34 o 88.886  8.0806 83.255  0.0000  0.0000  82.085   14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  12 35 o 52.488  13.479 45.128  0.0000  0.0000  31.832   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  12 36 o 79.923  10.330 76.899  0.0000  0.0000  68.484   16.513  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  12 37 o 88.550  10.510 84.372  0.0000  0.0000  85.044   18.612  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  12 38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  12 39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  13 0  o 188.844 2.5865 183.072 302.000 302.000 381.315  13.792  333.830  13.792  0.75   -1.20  0.08  0.17   12.57266       5.172964 
1 1 1 12  13 1  o 357.340 4.0529 348.088 136.400 136.400 1241.30  40.947  1323.06  40.947  -1.16  1.10   -0.02 0.49   -11.43887      8.105788 
1 1 1 12  13 2  o 246.107 3.0100 239.798 53.700  53.700  655.872  20.903  559.994  20.903  0.86   1.17   0.03  -0.09  19.47885       6.019948 
1 1 1 12  13 3  o 185.011 2.3078 180.306 19.600  19.600  350.867  12.074  334.689  12.074  0.28   0.10   -0.05 -0.04  4.372284       4.615680 
1 1 1 12  13 4  o 333.843 3.7152 325.400 46.900  46.900  1137.65  35.077  1099.09  35.077  0.38   0.41   0.01  -0.21  5.775330       7.430461 
1 1 1 12  13 5  o 78.227  1.8413 69.751  155.100 155.100 67.959   4.0565  54.883   4.0565  -1.02  0.47   -0.14 0.16   8.357979       3.682517 
1 1 1 12  13 6  o 154.000 2.3363 145.253 332.900 332.900 250.456  10.165  224.876  10.165  0.97   -0.49  -0.14 0.19   8.305222       4.672559 
1 1 1 12  13 7  o 109.749 1.8782 105.133 166.300 166.300 127.948  5.8223  113.392  5.8223  -0.71  0.17   -0.13 0.07   6.631424       3.756445 
1 1 1 12  13 8  o 171.513 2.2254 167.208 52.100  52.100  279.949  10.786  309.538  10.786  0.78   1.00   0.07  -0.28  -8.625885      4.450890 
1 1 1 12  13 9  o 66.493  2.1077 56.359  241.700 241.700 42.331   3.9611  46.245   3.9611  -0.15  -0.27  0.08  -0.12  -2.942688      4.215445 
1 1 1 12  13 10 o 145.225 1.9673 140.490 186.300 186.300 226.451  8.0654  196.337  8.0654  -3.00  -0.33  -1.01 -0.23  10.36801       3.934580 
1 1 1 12  13 11 o 254.569 2.9643 247.979 18.700  18.700  674.389  21.333  625.424  21.333  1.35   0.46   -0.30 -0.23  9.617218       5.928668 
1 1 1 12  13 12 o 140.775 2.2340 136.492 11.000  11.000  183.929  8.8767  213.565  8.8767  1.08   0.21   -0.14 -0.05  -10.52621      4.468062 
1 1 1 12  13 13 o 145.898 2.1703 141.353 158.400 158.400 192.949  8.9244  234.373  8.9244  -2.02  0.80   -0.22 0.21   -14.19644      4.340691 
1 1 1 12  13 14 o 230.368 2.7100 224.649 359.000 359.000 534.176  17.658  529.499  17.658  0.13   -0.00  -0.24 0.01   1.015121       5.420083 
1 1 1 12  13 15 o 93.966  2.0898 88.076  15.200  15.200  80.367   5.5360  96.832   5.5360  0.84   0.23   -0.11 -0.06  -8.761047      4.179520 
1 1 1 12  13 16 o 223.615 4.6041 217.949 222.600 222.600 455.526  29.016  553.122  29.016  -1.17  -1.08  -0.01 -0.16  -21.82228      9.208246 
1 1 1 12  13 17 o 199.316 5.1670 194.207 166.200 166.200 416.297  29.112  384.799  29.112  -0.65  0.16   -0.22 0.12   7.901474       10.33392 
1 1 1 12  13 18 o 171.853 3.5346 167.480 100.600 100.600 296.939  17.181  296.080  17.181  -0.00  0.02   0.09  0.03   0.2499390      7.069183 
1 1 1 12  13 19 o 139.754 3.4530 136.221 65.300  65.300  195.144  13.649  196.957  13.649  0.01   0.02   0.02  -0.02  -0.6488342     6.906030 
1 1 1 12  13 20 o 266.864 4.3576 260.112 111.400 111.400 697.297  32.882  736.430  32.882  -0.07  0.19   0.02  0.02   -7.332153      8.715155 
1 1 1 12  13 21 o 31.055  7.1376 17.304  0.0000  0.0000  10.118   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  13 22 o 49.409  4.4352 42.497  138.300 138.300 16.226   5.6792  35.411   5.6792  -0.91  0.81   -0.01 0.11   -19.93725      8.870435 
1 1 1 12  13 23 o 185.367 3.4227 180.686 154.900 154.900 305.434  17.849  387.615  17.849  -0.77  0.36   -0.02 0.02   -22.16713      6.845310 
1 1 1 12  13 24 o 65.131  4.2456 60.381  260.600 260.600 37.845   7.7790  48.010   7.7790  -0.02  -0.10  0.00  -0.00  -7.803719      8.491107 
1 1 1 12  13 25 o 169.887 2.7221 165.500 315.100 315.100 260.955  13.029  320.038  13.029  2.08   -2.07  -0.00 0.50   -17.38878      5.444183 
1 1 1 12  13 26 o 92.077  3.3536 89.088  159.300 159.300 86.142   8.7335  84.519   8.7335  -0.07  0.03   -0.12 0.11   0.8811264      6.707171 
1 1 1 12  13 27 o 144.658 3.1507 141.039 125.200 125.200 217.860  12.885  203.543  12.885  -0.30  0.43   0.08  0.21   4.948654       6.301375 
1 1 1 12  13 28 o 170.146 2.9366 165.826 14.800  14.800  262.912  14.079  321.231  14.079  1.25   0.33   -0.09 -0.05  -17.13782      5.873195 
1 1 1 12  13 29 o 89.957  3.4329 86.745  1.3000  1.3000  83.135   8.7335  80.320   8.7335  0.12   0.00   -0.14 -0.01  1.565041       6.865776 
1 1 1 12  13 30 o 45.567  9.1723 23.463  0.0000  0.0000  22.239   8.0654  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  13 31 o 92.922  5.1359 90.018  0.0000  0.0000  87.478   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  13 32 o 25.043  10.989 20.708  0.0000  0.0000  -1.2408  10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  13 33 o 48.094  13.495 42.914  0.0000  0.0000  26.582   13.506  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  13 34 o 48.416  15.328 44.697  0.0000  0.0000  27.775   16.608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  13 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  13 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  13 37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  14 0  o 116.449 1.6675 109.808 357.400 357.400 141.788  5.4883  129.762  5.4883  0.78   -0.04  -0.26 0.02   5.163841       3.335068 
1 1 1 12  14 1  o 136.246 1.8710 132.026 44.800  44.800  212.372  7.1586  161.021  7.1586  2.17   2.16   -0.00 -0.31  18.84496       3.742033 
1 1 1 12  14 2  o 212.390 2.6009 207.111 99.500  99.500  477.575  15.606  427.035  15.606  -0.19  1.16   0.14  0.05   11.89786       5.201724 
1 1 1 12  14 3  o 188.002 2.4250 183.096 28.700  28.700  338.698  12.885  369.718  12.885  1.21   0.66   -0.21 -0.33  -8.250092      4.849959 
1 1 1 12  14 4  o 194.086 2.7750 189.124 9.5000  9.5000  362.417  15.224  392.960  15.224  1.11   0.19   -0.31 -0.11  -7.868530      5.549922 
1 1 1 12  14 5  o 128.944 2.0090 124.551 207.600 207.600 182.783  7.3018  150.904  7.3018  -2.82  -1.47  -0.47 -0.67  12.36186       4.018013 
1 1 1 12  14 6  o 311.732 3.6646 303.822 77.800  77.800  963.645  32.309  987.745  32.309  0.07   0.33   0.15  -0.07  -3.865631      7.329170 
1 1 1 12  14 7  o 222.889 2.9078 217.096 72.400  72.400  542.766  18.278  455.240  18.278  0.91   2.86   0.32  -0.23  19.63441       5.815633 
1 1 1 12  14 8  o 167.122 2.4137 161.626 343.800 343.800 287.394  11.406  272.266  11.406  0.78   -0.23  -0.38 0.24   4.526169       4.827318 
1 1 1 12  14 9  o 184.949 2.5546 180.785 233.600 233.600 338.173  13.363  347.288  13.363  -0.46  -0.63  0.44  -1.43  -2.464294      5.109253 
1 1 1 12  14 10 o 147.328 2.1772 143.685 206.600 206.600 209.318  9.0676  225.544  9.0676  -0.54  -0.27  -0.09 -0.13  -5.506821      4.354301 
1 1 1 12  14 11 o 193.749 2.4567 188.855 127.600 127.600 364.612  13.458  387.663  13.458  -0.16  0.21   0.01  0.03   -5.948624      4.913452 
1 1 1 12  14 12 o 175.891 2.4855 171.547 328.000 328.000 300.184  12.361  319.847  12.361  0.61   -0.38  -0.11 0.22   -5.589371      4.970999 
1 1 1 12  14 13 o 290.233 3.3490 282.802 245.100 245.100 860.227  27.489  830.160  27.489  -0.48  -1.03  0.60  -0.71  5.179688       6.698086 
1 1 1 12  14 14 o 96.746  2.2119 92.081  324.400 324.400 76.263   5.9655  113.011  5.9655  2.18   -1.56  -0.09 0.25   -18.99181      4.423714 
1 1 1 12  14 15 o 203.023 3.2167 197.911 247.100 247.100 420.926  18.469  406.275  18.469  -0.16  -0.38  0.17  -0.17  3.608276       6.433387 
1 1 1 12  14 16 o 287.173 4.1555 279.899 213.300 213.300 804.246  33.741  854.452  33.741  -0.12  -0.08  -0.00 -0.01  -8.741394      8.310928 
1 1 1 12  14 17 o 73.630  4.0113 66.242  232.500 232.500 53.117   8.3517  55.933   8.3517  -0.06  -0.08  0.02  -0.06  -1.912079      8.022657 
1 1 1 12  14 18 o 127.031 3.4543 123.213 306.200 306.200 166.223  12.408  157.967  12.408  0.14   -0.19  0.03  0.11   3.249702       6.908623 
1 1 1 12  14 19 o 36.936  8.3932 19.500  0.0000  0.0000  14.365   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  14 20 o 43.377  4.6689 27.816  304.900 304.900 27.346   5.2974  12.599   5.2974  0.35   -0.50  0.01  0.04   17.55425       9.337798 
1 1 1 12  14 21 o 128.083 3.1390 124.856 230.100 230.100 155.724  11.358  174.097  11.358  -0.19  -0.23  0.01  -0.04  -7.172577      6.277938 
1 1 1 12  14 22 o 300.352 4.2246 292.738 266.200 266.200 904.658  35.889  915.825  35.889  -0.00  -0.06  0.03  -0.00  -1.859070      8.449214 
1 1 1 12  14 23 o 88.235  3.1020 83.474  329.000 329.000 67.625   7.6836  89.674   7.6836  0.57   -0.34  -0.03 0.05   -12.49421      6.204062 
1 1 1 12  14 24 o 67.175  3.9079 58.330  144.400 144.400 50.158   7.3972  41.138   7.3972  -0.28  0.20   -0.02 0.06   6.713673       7.815780 
1 1 1 12  14 25 o 116.774 2.7537 113.394 355.000 355.000 125.085  9.0676  149.615  9.0676  1.11   -0.10  -0.20 0.04   -10.50325      5.507408 
1 1 1 12  14 26 o 189.443 3.0665 184.586 45.900  45.900  344.425  16.417  378.882  16.417  0.57   0.59   0.00  -0.16  -9.094254      6.133079 
1 1 1 12  14 27 o 48.936  7.2654 44.660  0.0000  0.0000  24.482   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  14 28 o 107.970 3.1549 103.275 113.800 113.800 105.375  9.5925  130.525  9.5925  -0.35  0.80   0.07  0.07   -11.64706      6.309766 
1 1 1 12  14 29 o 139.146 3.0848 135.687 346.600 346.600 208.125  12.122  183.165  12.122  1.07   -0.26  -0.24 0.12   8.968903       6.169679 
1 1 1 12  14 30 f 60.939  6.9700 57.169  0.0000  0.0000  38.132   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  14 31 o 40.703  12.446 37.980  0.0000  0.0000  18.469   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  14 32 o 37.506  14.437 28.798  0.0000  0.0000  13.076   15.319  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  14 33 o 73.409  11.214 67.494  0.0000  0.0000  58.510   16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  14 34 o 25.968  12.178 18.108  0.0000  0.0000  -11.8833 16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  14 35 o 32.622  14.004 22.447  0.0000  0.0000  3.9611   16.417  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  15 0  o 251.621 2.8299 245.309 61.700  61.700  627.619  20.140  641.650  20.140  0.18   0.34   0.17  -0.26  -2.788116      5.659893 
1 1 1 12  15 1  o 57.918  1.8951 50.285  225.800 225.800 35.125   3.1021  32.071   3.1021  -0.25  -0.26  0.01  -0.23  2.636776       3.790171 
1 1 1 12  15 2  o 91.746  2.2257 87.721  7.4000  7.4000  82.563   5.7746  86.047   5.7746  0.33   0.04   -0.40 -0.11  -1.898643      4.451338 
1 1 1 12  15 3  f 148.294 2.1057 142.215 147.900 147.900 226.880  8.8290  213.613  8.8290  -0.47  0.29   -0.08 0.17   4.473328       4.211335 
1 1 1 12  15 4  o 101.379 1.8613 95.523  52.900  52.900  117.926  5.2974  88.862   5.2974  1.30   1.72   0.07  -0.26  14.33429       3.722679 
1 1 1 12  15 5  o 71.391  2.0875 67.780  256.900 256.900 41.329   4.1520  61.755   4.1520  -0.49  -2.10  0.26  -0.13  -14.30563      4.174916 
1 1 1 12  15 6  o 38.419  3.3778 31.378  18.500  18.500  24.005   3.1975  8.1131   3.1975  4.27   1.43   -0.72 -0.54  21.07606       6.755549 
1 1 1 12  15 7  o 106.882 2.0730 100.418 216.200 216.200 105.470  6.2519  123.653  6.2519  -1.24  -0.91  -0.12 -0.39  -8.506073      4.145936 
1 1 1 12  15 8  o 483.492 5.0309 471.244 226.100 226.100 2278.25  68.770  2434.12  68.770  -0.21  -0.22  0.00  -0.01  -16.11887      10.06185 
1 1 1 12  15 9  o 150.217 2.3926 146.031 339.900 339.900 228.646  10.165  223.492  10.165  0.09   -0.03  -0.04 0.03   1.715576       4.785245 
1 1 1 12  15 10 o 288.274 3.5472 281.348 10.0000 10.0000 823.145  28.921  845.766  28.921  0.90   0.16   -1.07 -0.39  -3.923553      7.094461 
1 1 1 12  15 11 o 125.052 2.3036 120.444 264.500 264.500 173.763  8.1131  140.404  8.1131  -0.23  -2.42  0.45  -0.09  13.33816       4.607189 
1 1 1 12  15 12 o 140.203 2.2385 136.984 208.600 208.600 196.957  8.8767  196.814  8.8767  -0.01  -0.01  -0.55 -0.84  0.5105591E-01  4.476911 
1 1 1 12  15 13 o 141.834 2.4333 138.119 94.600  94.600  184.979  9.7357  218.910  9.7357  -0.15  1.90   0.41  0.07   -11.96187      4.866676 
1 1 1 12  15 14 o 240.594 3.6678 234.489 163.000 163.000 580.420  24.960  582.950  24.960  -0.04  0.01   -0.16 0.11   -0.5256500     7.335680 
1 1 1 12  15 15 o 117.835 3.6387 112.181 92.800  92.800  144.365  12.122  134.773  12.122  -0.01  0.12   0.02  0.00   4.070320       7.277382 
1 1 1 12  15 16 o 76.813  4.0042 72.056  208.400 208.400 42.713   8.3994  78.745   8.3994  -3.20  -1.73  -0.35 -0.53  -23.45429      8.008462 
1 1 1 12  15 17 o 55.157  4.4128 47.402  106.900 106.900 32.786   6.8723  28.634   6.8723  -0.13  0.41   0.32  0.22   3.763824       8.825643 
1 1 1 12  15 18 o 104.996 2.7888 100.330 244.900 244.900 100.841  8.2563  120.885  8.2563  -0.47  -1.01  0.16  -0.19  -9.545181      5.577535 
1 1 1 12  15 19 o 70.252  2.8408 64.185  113.600 113.600 53.546   5.6314  45.720   5.6314  -0.19  0.43   0.09  0.10   5.570480       5.681586 
1 1 1 12  15 20 o 161.344 3.0537 157.210 33.900  33.900  261.480  13.935  261.814  13.935  0.01   0.00   -0.04 -0.09  -0.1035156     6.107349 
1 1 1 12  15 21 o 61.384  3.6856 56.105  271.800 271.800 43.715   6.3473  32.643   6.3473  0.02   -0.66  0.13  0.01   9.018650       7.371214 
1 1 1 12  15 22 o 158.093 3.2914 154.059 60.900  60.900  217.049  14.604  288.969  14.604  1.20   2.15   0.13  -0.21  -22.74611      6.582712 
1 1 1 12  15 23 o 105.633 2.8961 101.465 70.400  70.400  92.585   8.5426  133.818  8.5426  0.67   1.88   0.15  -0.12  -19.51743      5.792217 
1 1 1 12  15 24 o 57.271  3.5945 52.844  55.900  55.900  32.786   5.8223  33.502   5.8223  0.01   0.02   0.01  -0.03  -0.6249771     7.189005 
1 1 1 12  15 25 o 38.225  7.3150 30.079  0.0000  0.0000  15.415   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  15 26 o 87.184  5.4192 84.023  0.0000  0.0000  77.074   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  15 27 f 36.412  9.9452 22.298  0.0000  0.0000  14.365   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  15 28 o 74.176  5.5010 71.312  0.0000  0.0000  55.980   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  15 29 o 111.931 5.3723 109.095 0.0000  0.0000  127.519  12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  15 30 o 52.487  10.277 46.526  0.0000  0.0000  30.353   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  15 31 o 67.554  10.491 60.311  0.0000  0.0000  49.060   14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  15 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  15 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  15 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  16 0  o 171.990 2.0536 167.652 10.100  10.100  315.742  9.9743  277.277  9.9743  0.79   0.14   -0.06 -0.02  11.18251       4.107279 
1 1 1 12  16 1  o 123.885 2.1201 120.945 65.200  65.200  170.470  7.3972  137.779  7.3972  1.49   3.22   0.60  -0.71  13.19409       4.240179 
1 1 1 12  16 2  o 154.434 2.3184 150.039 71.200  71.200  250.981  10.118  227.119  10.118  0.67   1.96   0.89  -0.69  7.725662       4.636856 
1 1 1 12  16 3  o 72.377  1.8886 67.914  238.400 238.400 51.351   3.8657  53.546   3.8657  -0.13  -0.21  0.17  -0.33  -1.516586      3.777292 
1 1 1 12  16 4  o 164.052 2.3780 160.032 93.800  93.800  282.956  11.024  256.612  11.024  -0.07  1.07   0.28  0.04   8.029037       4.756007 
1 1 1 12  16 5  o 176.760 2.5498 172.278 254.400 254.400 323.856  12.742  302.571  12.742  -0.05  -0.20  0.02  -0.01  6.020859       5.099630 
1 1 1 12  16 6  o 63.283  2.2983 52.813  243.100 243.100 43.333   4.1043  37.034   4.1043  -0.38  -0.74  0.26  -0.35  4.977291       4.596632 
1 1 1 12  16 7  o 66.845  2.1721 61.620  69.400  69.400  37.034   4.0565  53.212   4.0565  0.19   0.52   0.02  -0.02  -12.10150      4.344286 
1 1 1 12  16 8  o 130.251 2.1836 126.535 76.700  76.700  144.270  7.9699  197.721  7.9699  1.34   5.69   1.09  -0.55  -20.51838      4.367191 
1 1 1 12  16 9  o 170.066 2.4114 165.769 99.900  99.900  283.004  11.597  296.748  11.597  -0.03  0.15   0.02  0.01   -4.040909      4.822834 
1 1 1 12  16 10 o 137.686 2.3407 134.196 257.800 257.800 191.183  9.1153  188.749  9.1153  -0.03  -0.13  0.31  -0.14  0.8838806      4.681368 
1 1 1 12  16 11 o 21.495  4.1831 11.714  265.900 265.900 6.0132   2.6725  3.5316   2.6725  -0.02  -0.26  0.07  -0.01  4.946756       8.366203 
1 1 1 12  16 12 o 86.736  3.6740 83.068  257.900 257.900 67.577   8.9721  84.185   8.9721  -0.17  -0.82  0.16  -0.07  -9.573906      7.347977 
1 1 1 12  16 13 o 108.163 3.5751 105.087 214.700 214.700 123.033  10.929  112.390  10.929  -0.04  -0.03  -0.00 -0.00  4.919624       7.150132 
1 1 1 12  16 14 o 98.461  4.2988 92.032  73.800  73.800  107.236  11.931  88.767   11.931  0.47   1.62   0.79  -0.50  9.378944       8.597576 
1 1 1 12  16 15 o 88.765  4.0886 84.956  272.700 272.700 67.243   10.165  92.680   10.165  0.06   -1.23  0.20  0.02   -14.32821      8.177251 
1 1 1 12  16 16 o 164.222 3.2178 159.995 249.400 249.400 235.614  14.842  309.252  14.842  -1.00  -2.68  0.25  -0.22  -22.42036      6.435612 
1 1 1 12  16 17 o 223.245 3.6448 217.592 290.700 290.700 448.129  22.908  559.183  22.908  0.47   -1.24  0.05  0.04   -24.87265      7.289611 
1 1 1 12  16 18 o 137.326 3.4156 133.795 76.700  76.700  141.025  12.885  246.018  12.885  1.28   5.42   0.42  -0.21  -38.22758      6.831174 
1 1 1 12  16 19 o 110.987 3.1162 107.647 80.900  80.900  110.481  9.7357  138.304  9.7357  0.23   1.41   0.25  -0.08  -12.53439      6.232447 
1 1 1 12  16 20 o 202.674 3.8382 197.542 0.0000  0.0000  413.004  15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  16 21 o 30.521  4.7691 22.238  0.0000  0.0000  9.4016   2.9112  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  16 22 o 118.190 3.1418 115.199 358.300 358.300 136.825  10.499  144.986  10.499  0.03   -0.00  -0.00 0.00   -3.452423      6.283541 
1 1 1 12  16 23 o 107.805 2.9907 105.111 232.700 232.700 113.345  9.1153  121.076  9.1153  -0.16  -0.22  0.03  -0.09  -3.585762      5.981303 
1 1 1 12  16 24 o 70.306  5.2608 66.098  0.0000  0.0000  50.110   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  16 25 o 60.059  5.0458 56.299  0.0000  0.0000  36.557   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  16 26 o 105.164 4.4246 102.501 0.0000  0.0000  111.913  9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  16 27 o 64.364  7.4889 59.217  0.0000  0.0000  42.904   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  16 28 o 74.877  14.508 71.584  0.0000  0.0000  65.477   20.951  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  16 29 o 116.314 6.7700 112.641 0.0000  0.0000  139.641  15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  16 30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  16 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  16 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  17 0  o 152.443 1.9594 148.721 256.700 256.700 228.455  8.4472  237.093  8.4472  -0.08  -0.36  0.21  -0.11  -2.833206      3.918729 
1 1 1 12  17 1  o 23.641  4.4086 8.5779  76.700  76.700  7.4927   3.0543  4.1520   3.0543  0.13   0.56   0.23  -0.11  6.229321       8.817224 
1 1 1 12  17 2  o 122.450 2.0406 119.036 178.200 178.200 156.296  7.0632  144.222  7.0632  -0.86  0.03   -0.43 0.03   4.930260       4.081226 
1 1 1 12  17 3  o 140.234 2.1779 136.681 195.200 195.200 198.866  8.6381  195.239  8.6381  -0.13  -0.04  -0.15 -0.09  1.293198       4.355732 
1 1 1 12  17 4  o 41.187  3.1069 35.679  255.800 255.800 25.723   3.3407  10.118   3.3407  -0.65  -2.55  0.34  -0.18  18.94513       6.213805 
1 1 1 12  17 5  f 98.358  1.8887 93.584  75.200  75.200  92.203   5.2496  101.700  5.2496  0.29   1.08   0.65  -0.37  -4.827820      3.777440 
1 1 1 12  17 6  o 112.982 2.3637 109.674 131.200 131.200 104.134  7.4450  154.244  7.4450  -3.81  4.36   0.14  1.07   -22.17618      4.727389 
1 1 1 12  17 7  o 118.375 2.0259 113.054 294.500 294.500 147.372  6.7768  133.580  6.7768  0.41   -0.90  0.27  0.32   5.825684       4.051782 
1 1 1 12  17 8  o 128.318 2.2094 123.061 11.600  11.600  167.941  8.0176  162.166  8.0176  0.17   0.03   -0.08 -0.03  2.250122       4.418703 
1 1 1 12  17 9  o 113.678 2.2436 110.413 50.200  50.200  136.395  7.2063  122.890  7.2063  0.32   0.39   0.02  -0.11  5.940422       4.487121 
1 1 1 12  17 10 o 79.611  3.8334 75.052  126.300 126.300 71.252   8.5903  56.887   8.5903  -1.01  1.37   0.26  0.85   9.021942       7.666793 
1 1 1 12  17 11 o 53.473  3.9081 40.507  88.600  88.600  34.839   5.8223  23.385   5.8223  0.03   1.00   0.22  -0.01  10.70988       7.816137 
1 1 1 12  17 12 o 41.393  3.1130 36.840  0.0000  0.0000  17.181   2.5771  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  17 13 o 38.479  2.8526 33.282  0.0000  0.0000  14.842   2.1953  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  17 14 o 100.532 3.3822 97.747  354.400 354.400 110.338  9.5925  93.635   9.5925  0.63   -0.06  -0.12 0.02   8.307487       6.764338 
1 1 1 12  17 15 o 84.421  3.5591 79.417  257.000 257.000 81.226   8.4472  63.139   8.4472  -0.14  -0.61  0.07  -0.03  10.71258       7.118153 
1 1 1 12  17 16 o 170.516 3.6811 166.141 125.800 125.800 292.644  17.753  294.696  17.753  -0.06  0.08   0.20  0.62   -0.6017303     7.362100 
1 1 1 12  17 17 o 119.508 3.9057 116.493 62.300  62.300  133.627  13.172  155.915  13.172  0.31   0.59   0.07  -0.11  -9.324562      7.811368 
1 1 1 12  17 18 o 114.113 2.6975 111.224 0.0000  0.0000  130.621  6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  17 19 o 78.065  2.6899 74.771  0.0000  0.0000  61.135   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  17 20 o 39.813  3.4163 36.404  0.0000  0.0000  15.940   2.7203  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  17 21 o 84.716  3.4932 81.326  64.400  64.400  94.732   8.1131  53.403   8.1131  0.95   1.99   0.10  -0.13  24.39280       6.986482 
1 1 1 12  17 22 o 81.329  4.3424 78.846  0.0000  0.0000  66.814   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  17 23 o 60.562  5.7525 58.153  0.0000  0.0000  37.416   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  17 24 o 92.449  4.3362 89.189  0.0000  0.0000  86.476   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  17 25 o 102.807 4.3172 100.082 0.0000  0.0000  107.045  8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  17 26 o 90.678  6.4736 88.383  0.0000  0.0000  84.567   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  17 27 o 39.215  13.100 30.911  0.0000  0.0000  17.228   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  17 28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  17 29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  18 0  o 94.390  2.0667 89.532  248.100 248.100 100.268  5.4883  78.983   5.4883  -0.56  -1.38  0.18  -0.18  11.27495       4.133496 
1 1 1 12  18 1  o 45.297  2.7954 36.102  267.600 267.600 21.428   3.5793  19.805   3.5793  -0.00  -0.06  0.02  -0.00  1.791092       5.590752 
1 1 1 12  18 2  f 18.148  6.4586 4.0461  0.0000  0.0000  2.8634   2.9589  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  18 3  o 109.769 1.9600 106.406 121.800 121.800 108.668  6.0610  133.484  6.0610  -1.49  2.40   0.39  0.79   -11.30402      3.919913 
1 1 1 12  18 4  o 104.155 1.9611 99.674  335.600 335.600 112.677  5.7746  104.850  5.7746  0.27   -0.12  -0.06 0.07   3.757256       3.922288 
1 1 1 12  18 5  o 40.541  2.8417 34.561  318.400 318.400 18.278   3.2452  14.842   3.2452  0.41   -0.36  -0.04 0.31   4.237823       5.683479 
1 1 1 12  18 6  o 52.114  2.1613 46.891  109.100 109.100 32.166   3.1498  22.717   3.1498  -0.17  0.48   0.04  0.03   9.066101       4.322646 
1 1 1 12  18 7  o 60.905  2.5101 57.441  89.900  89.900  52.306   4.1043  24.721   4.1043  0.01   4.19   0.57  -0.00  22.64565       5.020244 
1 1 1 12  18 8  o 84.658  1.9030 81.752  316.600 316.600 63.759   4.5338  80.415   4.5338  1.41   -1.33  -0.03 0.54   -9.837067      3.806089 
1 1 1 12  18 9  o 111.352 2.5287 108.532 0.0000  0.0000  124.273  5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  18 10 o 118.687 2.9353 114.865 0.0000  0.0000  141.311  6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  18 11 o 93.347  7.3876 90.316  0.0000  0.0000  88.958   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  18 12 o 89.179  9.0707 85.873  0.0000  0.0000  82.181   16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  18 13 o 80.709  8.8401 76.968  0.0000  0.0000  67.291   14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  18 14 o 23.491  10.686 2.5420  0.0000  0.0000  -5.7746  11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  18 15 o 80.997  8.6319 78.055  0.0000  0.0000  67.816   13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  18 16 o 29.701  13.013 13.290  0.0000  0.0000  -1.0499  14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  18 17 o 127.305 7.5726 124.080 0.0000  0.0000  166.652  19.281  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  18 18 o 122.555 5.1013 119.451 0.0000  0.0000  152.240  12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  18 19 o 50.530  3.5417 46.455  0.0000  0.0000  25.723   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  18 20 o 76.910  3.5370 73.785  0.0000  0.0000  59.607   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  18 21 o 38.125  7.1487 32.634  0.0000  0.0000  15.463   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  18 22 o 39.218  10.280 33.716  0.0000  0.0000  17.085   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  18 23 o 64.341  8.7525 60.239  0.0000  0.0000  43.572   11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  18 24 o 51.502  12.747 48.043  0.0000  0.0000  30.877   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  18 25 o 104.912 6.7325 102.255 0.0000  0.0000  114.013  14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  18 26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  19 0  o 115.760 2.3034 112.914 141.700 141.700 131.671  7.5404  137.541  7.5404  -0.21  0.16   -0.04 0.17   -2.535439      4.606778 
1 1 1 12  19 1  o 121.011 1.9815 117.621 196.100 196.100 140.213  6.7768  153.767  6.7768  -1.36  -0.39  -0.77 -0.48  -5.600151      3.963085 
1 1 1 12  19 2  o 123.540 2.0717 120.390 154.500 154.500 170.423  7.2063  136.825  7.2063  -0.74  0.35   -0.03 0.04   13.59789       4.143482 
1 1 1 12  19 3  o 112.376 2.2401 109.578 257.200 257.200 119.549  7.1109  134.296  7.1109  -0.14  -0.61  0.13  -0.06  -6.561333      4.480122 
1 1 1 12  19 4  o 106.630 1.9938 103.605 324.800 324.800 113.297  6.0132  114.872  6.0132  0.06   -0.04  -0.05 0.14   -0.7384949     3.987687 
1 1 1 12  19 5  o 94.357  1.7894 91.951  160.000 160.000 93.062   4.7724  85.569   4.7724  -0.79  0.29   -0.38 0.32   3.970390       3.578798 
1 1 1 12  19 6  o 142.507 2.1316 138.897 65.700  65.700  208.077  8.5903  199.725  8.5903  0.04   0.09   0.01  -0.01  2.930283       4.263131 
1 1 1 12  19 7  o 50.793  2.4429 48.326  0.0000  0.0000  25.866   2.4817  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  19 8  o 125.826 7.0737 122.642 0.0000  0.0000  161.880  17.801  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  19 9  o 93.418  7.7907 89.881  0.0000  0.0000  89.769   14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  19 10 o 100.131 7.5306 97.476  0.0000  0.0000  103.084  15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  19 11 o 145.631 7.5536 141.942 0.0000  0.0000  218.099  22.001  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  19 12 o 67.956  12.207 65.057  0.0000  0.0000  50.778   15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  19 13 o 112.958 8.0485 110.096 0.0000  0.0000  132.005  18.183  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  19 14 o 61.854  9.9145 55.679  0.0000  0.0000  40.470   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  19 15 o 106.111 8.5903 103.424 0.0000  0.0000  117.688  18.231  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  19 16 o 24.285  11.475 14.225  0.0000  0.0000  -14.4604 14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  19 17 o 75.483  7.2709 70.399  0.0000  0.0000  58.987   10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  19 18 o 49.583  9.7314 45.499  0.0000  0.0000  26.916   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  19 19 o 47.105  10.026 43.678  0.0000  0.0000  24.482   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  19 20 o 53.535  9.5720 49.039  0.0000  0.0000  31.355   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  19 21 o 84.109  6.8089 81.046  0.0000  0.0000  73.352   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  19 22 f 32.873  12.119 19.552  0.0000  0.0000  10.595   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  19 23 o 33.434  12.214 5.8812  0.0000  0.0000  11.263   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  20 0  o 34.558  4.6263 30.514  0.0000  0.0000  12.074   3.1975  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  20 1  o 34.219  7.2003 29.537  0.0000  0.0000  12.456   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  20 2  o 51.945  5.3747 42.110  0.0000  0.0000  27.394   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  20 3  o 136.910 3.0786 133.498 250.300 250.300 207.075  11.883  172.427  11.883  -0.63  -1.75  0.29  -0.24  12.65350       6.157154 
1 1 1 12  20 4  o 55.790  7.1855 50.875  0.0000  0.0000  32.023   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  20 5  f 50.949  7.5874 46.903  0.0000  0.0000  26.821   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  20 6  o 88.059  7.3435 85.770  0.0000  0.0000  80.033   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  20 7  o 151.794 7.9386 147.951 0.0000  0.0000  239.241  24.101  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  20 8  o 102.935 7.2559 100.328 0.0000  0.0000  109.384  14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  20 9  o 127.603 7.3866 124.372 0.0000  0.0000  168.323  18.851  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  20 10 o 22.516  10.635 15.434  0.0000  0.0000  -12.7423 12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  20 11 o 64.766  9.9478 62.446  0.0000  0.0000  44.717   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  20 12 o 103.305 8.6851 100.689 0.0000  0.0000  112.247  17.944  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  20 13 o 26.317  12.118 15.425  0.0000  0.0000  -8.1131  14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  20 14 o 113.346 7.9367 110.475 0.0000  0.0000  134.009  17.992  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  20 15 o 131.297 5.8702 127.973 0.0000  0.0000  176.722  15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  20 16 o 83.559  6.4539 80.529  0.0000  0.0000  72.111   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  20 17 o 31.509  11.561 10.562  0.0000  0.0000  9.6403   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  20 18 o 41.263  11.456 35.462  0.0000  0.0000  19.424   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  20 19 o 55.111  11.041 50.120  0.0000  0.0000  34.314   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  21 0  o 47.005  12.223 23.284  0.0000  0.0000  25.198   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  21 1  o 65.890  8.5829 57.151  0.0000  0.0000  45.576   11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  21 2  o 54.573  10.474 49.042  0.0000  0.0000  32.834   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  21 3  o 162.178 7.3273 158.071 0.0000  0.0000  272.552  23.767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  21 4  o 155.558 7.1636 151.621 0.0000  0.0000  250.408  22.287  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  21 5  o 55.386  10.379 51.718  0.0000  0.0000  33.789   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  21 6  o 99.452  8.0618 96.769  0.0000  0.0000  103.418  16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  21 7  o 38.048  13.925 34.303  0.0000  0.0000  14.985   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  21 8  o 68.659  12.600 65.451  0.0000  0.0000  53.928   16.656  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  21 9  o 47.048  14.192 39.546  0.0000  0.0000  26.391   14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  21 10 o 41.115  14.771 36.483  0.0000  0.0000  18.851   15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  21 11 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  21 12 o 50.175  9.2901 44.807  0.0000  0.0000  27.585   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  21 13 o 79.287  5.8687 71.032  0.0000  0.0000  64.618   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  21 14 o 77.830  6.6530 71.591  0.0000  0.0000  62.853   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  22 0  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  22 1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  22 2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 12  22 3  o 29.664  11.958 18.424  0.0000  0.0000  6.2519   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  22 4  o 84.627  8.9948 81.405  0.0000  0.0000  76.549   15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 12  22 5  o 61.818  12.208 56.735  0.0000  0.0000  44.145   14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  0  0  o 134.096 3.6897 80.628  0.0000  0.0000  180.254  9.8789  180.254  9.8789  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  1  o 381.966 8.1859 381.966 0.0000  0.0000  1462.17  62.471  1462.17  62.471  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  2  o 433.677 11.462 433.677 0.0000  0.0000  1887.68  99.266  1887.68  99.266  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  3  o 172.799 5.3693 96.341  0.0000  0.0000  299.564  18.517  299.564  18.517  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  4  o 93.671  4.0154 5.4392  0.0000  0.0000  88.242   7.4927  88.242   7.4927  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  5  o 116.107 4.6402 80.388  0.0000  0.0000  135.489  10.738  135.489  10.738  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  6  o 323.593 8.6413 323.587 0.0000  0.0000  1050.36  55.837  1050.36  55.837  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  7  o 107.519 3.8278 29.635  0.0000  0.0000  116.065  8.2085  116.065  8.2085  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  8  o 483.569 10.131 483.569 0.0000  0.0000  2344.68  97.882  2344.68  97.882  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  9  o 267.993 6.0884 264.998 0.0000  0.0000  719.679  32.596  719.679  32.596  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  10 o 130.576 3.7164 129.648 0.0000  0.0000  170.948  9.6880  170.948  9.6880  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  11 o 125.965 3.4915 124.760 0.0000  0.0000  159.064  8.7812  159.064  8.7812  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  12 o 266.954 6.1391 266.954 0.0000  0.0000  714.143  32.739  714.143  32.739  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  13 f 70.364  3.6494 11.778  0.0000  0.0000  49.919   5.1065  49.919   5.1065  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  14 o 333.798 7.4858 333.798 0.0000  0.0000  1116.93  49.919  1116.93  49.919  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  15 o 54.327  5.4125 24.099  0.0000  0.0000  30.400   5.7746  30.400   5.7746  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  16 o 92.010  3.6956 48.712  0.0000  0.0000  85.092   6.7768  85.092   6.7768  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  17 f 371.507 7.3995 371.507 0.0000  0.0000  1383.47  54.930  1383.47  54.930  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  18 o 264.294 5.4675 264.294 0.0000  0.0000  699.921  28.873  699.921  28.873  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  19 o 314.841 6.2354 314.841 0.0000  0.0000  993.472  39.229  993.472  39.229  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  20 o 191.924 4.6560 191.924 0.0000  0.0000  369.241  17.849  369.241  17.849  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  21 o 107.882 3.9710 105.692 0.0000  0.0000  116.924  8.5426  116.924  8.5426  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  22 o 181.114 5.0416 180.943 0.0000  0.0000  329.105  18.231  329.105  18.231  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  23 o 202.800 4.9129 202.799 0.0000  0.0000  412.431  19.901  412.431  19.901  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  24 o 65.478  6.1885 65.351  0.0000  0.0000  44.097   7.9699  44.097   7.9699  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  25 o 314.296 7.7012 314.296 0.0000  0.0000  992.804  48.344  992.804  48.344  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  26 o 264.213 7.0012 264.213 0.0000  0.0000  701.544  36.938  701.544  36.938  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  27 o 27.173  15.823 15.913  0.0000  0.0000  9.4494   13.935  9.4494   13.935  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  28 o 320.343 8.4601 320.343 0.0000  0.0000  1033.32  54.119  1033.32  54.119  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  29 o 27.754  14.930 2.2961  0.0000  0.0000  11.311   11.311  11.311   11.311  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  30 o 198.559 7.8137 198.559 0.0000  0.0000  397.828  30.925  397.828  30.925  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  31 o 241.837 7.3858 241.837 0.0000  0.0000  588.820  35.650  588.820  35.650  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  32 o 206.013 6.0345 206.013 0.0000  0.0000  426.749  24.817  426.749  24.817  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  33 o 31.770  14.105 20.709  0.0000  0.0000  14.747   9.4016  14.747   9.4016  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  34 o 255.178 8.5681 255.178 0.0000  0.0000  657.685  43.620  657.685  43.620  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  35 o 267.818 6.8974 267.818 0.0000  0.0000  722.304  36.891  722.304  36.891  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  36 o 39.297  15.796 38.762  0.0000  0.0000  21.905   12.026  21.905   12.026  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  37 o 101.056 7.9355 101.056 0.0000  0.0000  104.897  15.844  104.897  15.844  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  38 f 16.056  11.430 5.1901  0.0000  0.0000  -16.0830 14.556  -16.0830 14.556  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  39 o 69.190  9.1148 26.422  0.0000  0.0000  49.585   12.551  49.585   12.551  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  40 f 121.358 9.7986 121.358 0.0000  0.0000  153.242  23.480  153.242  23.480  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 13  0  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  0  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  0  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  1  0  o 220.253 2.6082 211.738 304.300 304.300 538.709  16.178  434.623  16.178  1.92   -2.82  0.14  0.36   23.62885       5.216468 
1 1 1 13  1  1  o 562.763 6.7605 548.638 73.500  73.500  3273.35  107.570 3076.25  107.570 0.38   1.27   0.27  -0.18  17.51184       13.52099 
1 1 1 13  1  2  o 249.245 3.4823 242.034 31.500  31.500  675.773  24.482  569.682  24.482  3.08   1.88   -0.31 -0.61  21.28239       6.964677 
1 1 1 13  1  3  o 204.747 3.1325 192.917 89.500  89.500  431.187  18.135  407.802  18.135  0.01   1.42   1.34  -0.02  5.710663       6.264925 
1 1 1 13  1  4  o 232.546 3.3308 226.579 235.200 235.200 531.026  21.905  551.213  21.905  -0.33  -0.48  0.15  -0.39  -4.340485      6.661676 
1 1 1 13  1  5  o 580.781 7.3624 565.847 159.200 159.200 3428.07  120.933 3336.82  120.933 -0.52  0.20   -0.25 0.22   7.855713       14.72470 
1 1 1 13  1  6  o 136.385 2.0047 125.997 355.200 355.200 181.352  7.7313  190.801  7.7313  0.34   -0.03  -0.15 0.03   -3.464218      4.009381 
1 1 1 13  1  7  o 518.764 6.4822 505.594 65.800  65.800  2601.92  95.066  2794.05  95.066  0.41   0.90   0.10  -0.11  -18.51874      12.96431 
1 1 1 13  1  8  o 199.766 2.3577 186.234 32.500  32.500  385.181  13.315  413.434  13.315  0.79   0.50   -0.14 -0.31  -7.071442      4.715312 
1 1 1 13  1  9  o 464.950 4.8622 453.314 325.200 325.200 2253.34  63.903  2077.67  63.903  2.98   -2.07  -0.48 1.28   18.89151       9.724463 
1 1 1 13  1  10 o 322.694 3.6046 313.409 25.900  25.900  1003.26  32.882  1081.62  32.882  1.12   0.54   -0.17 -0.22  -12.14197      7.209106 
1 1 1 13  1  11 o 289.212 3.2303 280.242 147.400 147.400 744.209  26.296  935.058  26.296  -6.59  4.21   -0.57 1.23   -32.99454      6.460676 
1 1 1 13  1  12 o 206.639 2.5182 195.741 7.9000  7.9000  402.457  14.699  452.567  14.699  1.65   0.23   -0.36 -0.10  -12.12511      5.036426 
1 1 1 13  1  13 o 467.821 4.9614 456.056 23.900  23.900  2117.33  65.621  2267.61  65.621  0.67   0.30   -0.05 -0.06  -16.06201      9.922876 
1 1 1 13  1  14 o 359.082 3.7874 349.532 225.000 225.000 1279.86  38.466  1301.48  38.466  -0.09  -0.09  -0.00 -0.05  -3.010345      7.574881 
1 1 1 13  1  15 o 597.850 5.4138 582.950 145.600 145.600 3647.98  91.535  3516.98  91.535  -0.75  0.51   -0.11 0.27   10.95612       10.82763 
1 1 1 13  1  16 o 387.751 3.6564 378.664 202.400 202.400 1462.46  40.088  1548.60  40.088  -1.81  -0.75  -0.60 -0.59  -11.10791      7.312781 
1 1 1 13  1  17 o 117.210 1.9616 108.814 99.700  99.700  159.923  6.4428  116.638  6.4428  -0.55  3.21   0.51  0.18   18.46500       3.923167 
1 1 1 13  1  18 o 242.153 2.5732 236.178 219.100 219.100 560.138  17.610  614.018  17.610  -1.15  -0.93  -0.05 -0.24  -11.12532      5.146392 
1 1 1 13  1  19 o 246.043 2.5794 233.706 287.500 287.500 587.579  17.944  624.326  17.944  0.21   -0.68  0.10  0.07   -7.467712      5.158813 
1 1 1 13  1  20 o 183.491 2.3177 175.706 195.100 195.100 344.281  12.026  329.630  12.026  -0.94  -0.25  -0.66 -0.38  3.992355       4.635371 
1 1 1 13  1  21 o 178.542 2.2239 172.116 245.800 245.800 338.650  11.215  299.946  11.215  -0.58  -1.29  0.14  -0.16  10.83899       4.447860 
1 1 1 13  1  22 o 246.833 2.6732 240.956 241.100 241.100 622.417  18.660  597.601  18.660  -0.41  -0.75  0.23  -0.36  5.026978       5.346423 
1 1 1 13  1  23 o 249.223 2.6211 243.147 291.800 291.800 642.032  18.469  602.039  18.469  0.61   -1.52  0.43  0.41   8.023468       5.242199 
1 1 1 13  1  24 o 145.637 2.2024 140.925 324.600 324.600 220.342  9.0676  204.450  9.0676  1.06   -0.76  -0.23 0.67   5.456070       4.404869 
1 1 1 13  1  25 o 89.698  3.7059 84.165  132.700 132.700 79.986   9.4016  81.417   9.4016  -0.06  0.06   0.02  0.24   -0.7980881     7.411724 
1 1 1 13  1  26 o 285.872 3.8366 278.624 195.300 195.300 813.839  31.021  826.295  31.021  -0.05  -0.01  -0.01 -0.01  -2.178589      7.673160 
1 1 1 13  1  27 o 87.739  4.3010 81.583  100.400 100.400 84.281   10.642  70.727   10.642  -0.04  0.21   0.02  0.01   7.723877       8.601995 
1 1 1 13  1  28 o 53.430  5.5608 46.358  142.900 142.900 35.268   8.0654  23.671   8.0654  -0.81  0.61   -0.08 0.30   11.53915       11.12167 
1 1 1 13  1  29 o 93.815  4.6704 88.477  101.400 101.400 116.972  11.979  64.093   11.979  -0.48  2.40   0.21  0.09   28.18233       9.340724 
1 1 1 13  1  30 o 206.527 3.4832 201.100 301.300 301.300 408.280  20.330  448.272  20.330  0.67   -1.10  0.17  0.32   -9.682190      6.966472 
1 1 1 13  1  31 o 177.438 4.1653 172.911 265.600 265.600 312.354  20.903  320.563  20.903  -0.01  -0.18  0.15  -0.02  -2.313080      8.330625 
1 1 1 13  1  32 o 172.318 2.5662 168.071 4.5000  4.5000  306.102  12.504  289.160  12.504  0.61   0.05   -0.23 -0.04  4.915909       5.132450 
1 1 1 13  1  33 o 195.891 3.0754 190.915 228.700 228.700 392.197  17.038  377.784  17.038  -0.10  -0.11  0.00  -0.03  3.678741       6.150823 
1 1 1 13  1  34 o 213.259 3.2372 208.033 312.400 312.400 470.941  19.519  442.354  19.519  0.71   -0.77  0.05  0.50   6.702347       6.474406 
1 1 1 13  1  35 o 174.480 2.9545 169.861 64.400  64.400  285.438  14.556  326.385  14.556  0.68   1.41   0.21  -0.26  -11.73409      5.908988 
1 1 1 13  1  36 o 56.477  9.2952 50.435  0.0000  0.0000  32.596   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  1  37 o 78.148  6.6565 72.955  0.0000  0.0000  61.850   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  1  38 o 74.430  7.5340 71.060  0.0000  0.0000  56.505   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  1  39 o 49.590  14.613 34.899  0.0000  0.0000  27.394   15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  1  40 o 66.602  10.820 61.454  0.0000  0.0000  46.722   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  1  41 o 115.119 9.4106 112.206 0.0000  0.0000  138.352  21.667  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  1  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  1  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  1  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  2  0  o 558.795 5.8368 544.619 249.900 249.900 3142.15  92.251  3113.33  92.251  -0.03  -0.07  0.03  -0.02  2.579224       11.67361 
1 1 1 13  2  1  o 416.780 5.2374 406.230 36.800  36.800  1805.02  61.707  1674.97  61.707  0.33   0.25   -0.01 -0.03  15.60153       10.47473 
1 1 1 13  2  2  o 215.957 3.3364 202.464 324.200 324.200 461.015  20.378  472.277  20.378  0.19   -0.13  -0.06 0.17   -2.607681      6.672793 
1 1 1 13  2  3  o 329.279 4.2948 320.956 50.200  50.200  1062.72  39.993  1108.01  39.993  0.17   0.20   0.01  -0.04  -6.877136      8.589609 
1 1 1 13  2  4  o 272.946 3.7030 266.253 317.900 317.900 740.582  28.587  750.461  28.587  0.12   -0.11  -0.02 0.19   -1.809662      7.405934 
1 1 1 13  2  5  o 184.298 2.7124 175.729 56.900  56.900  323.426  14.126  356.547  14.126  0.47   0.72   0.07  -0.16  -8.985611      5.424779 
1 1 1 13  2  6  o 452.238 5.8507 441.234 97.400  97.400  2019.64  74.831  2078.34  74.831  -0.07  0.57   0.35  0.09   -6.490021      11.70134 
1 1 1 13  2  7  o 360.465 5.0297 351.187 80.800  80.800  1255.29  51.256  1347.78  51.256  0.11   0.68   0.11  -0.04  -12.82916      10.05935 
1 1 1 13  2  8  o 351.966 4.8462 342.670 293.600 293.600 1301.39  48.201  1180.89  48.201  1.05   -2.39  0.59  0.63   17.11856       9.692325 
1 1 1 13  2  9  o 100.478 2.0699 70.398  357.200 357.200 93.491   5.8701  108.763  5.8701  0.37   -0.02  -0.04 0.00   -7.599503      4.139875 
1 1 1 13  2  10 o 233.456 2.7248 223.537 48.100  48.100  549.591  17.992  540.905  17.992  0.18   0.20   0.05  -0.42  1.860245       5.449666 
1 1 1 13  2  11 o 283.438 3.2135 273.784 317.600 317.600 753.754  25.723  855.502  25.723  1.25   -1.14  -0.02 0.21   -17.94885      6.426972 
1 1 1 13  2  12 o 167.452 2.1974 159.358 257.700 257.700 271.884  10.404  289.208  10.404  -0.41  -1.89  2.34  -1.07  -5.172775      4.394854 
1 1 1 13  2  13 o 190.304 2.3500 179.796 221.900 221.900 369.766  12.647  354.876  12.647  -0.16  -0.15  -0.01 -0.06  3.912140       4.699917 
1 1 1 13  2  14 o 307.839 3.3984 298.097 65.800  65.800  956.343  29.589  940.546  29.589  0.10   0.23   0.16  -0.18  2.565704       6.796755 
1 1 1 13  2  15 o 316.058 3.4701 307.926 99.700  99.700  999.485  31.021  1000.30  31.021  -0.00  0.01   0.08  0.03   -0.1283569     6.940147 
1 1 1 13  2  16 o 349.038 3.4773 340.194 71.500  71.500  1177.50  34.314  1262.35  34.314  0.42   1.26   0.24  -0.18  -12.15533      6.954668 
1 1 1 13  2  17 o 115.856 2.0405 105.389 85.100  85.100  140.357  6.6814  128.330  6.6814  0.04   0.49   0.16  -0.03  5.190292       4.080938 
1 1 1 13  2  18 o 222.192 2.5821 215.228 222.900 222.900 500.864  16.226  487.263  16.226  -0.59  -0.55  -0.07 -1.00  3.060730       5.164218 
1 1 1 13  2  19 o 140.505 2.0309 129.903 72.100  72.100  206.168  8.0654  189.035  8.0654  0.36   1.11   0.35  -0.25  6.096909       4.061839 
1 1 1 13  2  20 o 93.956  2.2646 80.085  219.400 219.400 92.489   6.0132  84.281   6.0132  -0.62  -0.51  -0.08 -0.41  4.368317       4.529213 
1 1 1 13  2  21 o 136.841 2.2547 131.203 323.900 323.900 208.984  8.6858  166.987  8.6858  2.78   -2.02  -0.19 0.60   15.34525       4.509483 
1 1 1 13  2  22 o 180.128 2.2857 172.441 115.900 115.900 322.281  11.645  327.196  11.645  -0.05  0.10   0.05  0.06   -1.364471      4.571301 
1 1 1 13  2  23 o 149.223 2.5665 144.990 134.500 134.500 199.678  10.786  247.497  10.786  -2.24  2.29   0.01  0.56   -16.02283      5.133029 
1 1 1 13  2  24 f 76.966  2.2768 70.702  242.200 242.200 50.826   4.9156  68.436   4.9156  -0.50  -0.95  0.06  -0.09  -11.44022      4.553678 
1 1 1 13  2  25 o 84.025  3.2366 79.617  290.400 290.400 61.230   7.6359  80.988   7.6359  0.52   -1.41  0.22  0.19   -11.75708      6.473296 
1 1 1 13  2  26 o 252.739 3.6415 246.242 103.500 103.500 671.430  26.010  610.916  26.010  -0.32  1.32   0.25  0.13   11.97169       7.283039 
1 1 1 13  2  27 o 128.218 3.6040 123.116 309.400 309.400 150.188  13.029  180.445  13.029  1.37   -1.67  0.14  0.70   -11.79910      7.208036 
1 1 1 13  2  28 o 256.232 3.9843 249.727 274.800 274.800 650.002  28.873  668.996  28.873  0.01   -0.14  0.04  0.01   -3.706421      7.968534 
1 1 1 13  2  29 o 130.503 3.7397 125.621 216.900 216.900 179.204  13.792  163.025  13.792  -0.35  -0.26  -0.03 -0.10  6.198486       7.479386 
1 1 1 13  2  30 o 248.358 4.0725 242.041 162.700 162.700 592.876  28.587  647.329  28.587  -0.65  0.20   -0.08 0.05   -10.96263      8.144942 
1 1 1 13  2  31 o 207.281 3.9412 202.203 280.200 280.200 444.693  23.098  418.731  23.098  0.15   -0.82  0.39  0.15   6.262482       7.882384 
1 1 1 13  2  32 o 103.120 3.1744 97.275  174.600 174.600 105.566  9.2585  107.809  9.2585  -0.09  0.01   -0.14 0.03   -1.087578      6.348890 
1 1 1 13  2  33 o 88.488  3.8236 82.916  303.400 303.400 85.378   9.5448  72.302   9.5448  0.25   -0.37  0.04  0.08   7.388824       7.647262 
1 1 1 13  2  34 o 174.339 3.1167 169.853 272.900 272.900 310.350  15.367  299.803  15.367  0.00   -0.06  0.01  0.00   3.024841       6.233498 
1 1 1 13  2  35 o 83.242  4.3667 77.556  85.700  85.700  75.022   10.261  64.905   10.261  0.01   0.19   0.03  -0.00  6.077148       8.733449 
1 1 1 13  2  36 o 40.288  12.785 33.544  0.0000  0.0000  16.799   11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  2  37 o 82.897  7.0236 80.096  0.0000  0.0000  69.725   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  2  38 o 38.418  13.074 30.398  0.0000  0.0000  14.842   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  2  39 o 78.246  9.4538 75.110  0.0000  0.0000  63.521   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  2  40 o 25.889  12.151 15.066  0.0000  0.0000  -14.3172 16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  2  41 o 45.687  16.755 39.309  0.0000  0.0000  21.667   20.044  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  2  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  2  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  2  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  3  0  o 403.134 5.4076 392.163 236.700 236.700 1733.53  61.564  1524.97  61.564  -2.36  -3.60  0.45  -1.04  25.86661       10.81517 
1 1 1 13  3  1  o 207.168 3.1705 195.939 209.800 209.800 410.809  18.565  448.415  18.565  -1.30  -0.74  -0.30 -0.51  -9.076340      6.341061 
1 1 1 13  3  2  o 594.269 7.7403 579.045 81.900  81.900  3501.80  130.096 3583.31  130.096 0.05   0.37   0.21  -0.06  -6.858154      15.48058 
1 1 1 13  3  3  o 211.033 3.2427 194.143 212.500 212.500 418.827  19.328  473.184  19.328  -1.05  -0.67  -0.09 -0.19  -12.87897      6.485368 
1 1 1 13  3  4  f 596.882 9.4501 581.750 282.900 282.900 3721.81  159.446 3439.86  159.446 0.09   -0.41  0.03  0.01   23.61896       18.90016 
1 1 1 13  3  5  o 217.727 3.9613 197.753 14.600  14.600  461.062  24.387  488.026  24.387  0.75   0.20   -0.41 -0.23  -6.192184      7.922513 
1 1 1 13  3  6  o 550.391 7.2825 536.451 286.800 286.800 2965.96  113.345 3111.04  113.345 0.06   -0.20  0.01  0.01   -13.17981      14.56491 
1 1 1 13  3  7  o 275.083 3.8581 259.925 210.000 210.000 757.858  30.018  756.808  30.018  -0.01  -0.01  -0.07 -0.12  0.1908264      7.716295 
1 1 1 13  3  8  f 507.459 6.7438 494.473 81.700  81.700  2623.92  96.784  2539.78  96.784  0.09   0.65   0.35  -0.10  8.290100       13.48756 
1 1 1 13  3  9  o 358.604 3.8944 349.944 182.100 182.100 1227.80  39.468  1347.68  39.468  -2.60  -0.09  -0.70 -0.05  -16.71521      7.788735 
1 1 1 13  3  10 o 536.332 5.5478 522.411 263.800 263.800 2650.36  83.947  3121.97  83.947  -0.52  -4.78  0.52  -0.11  -43.96613      11.09556 
1 1 1 13  3  11 o 206.962 2.4897 191.332 165.400 165.400 382.652  14.508  476.907  14.508  -3.80  0.99   -0.51 0.29   -22.77110      4.979412 
1 1 1 13  3  12 o 362.929 3.9768 353.621 331.200 331.200 1273.56  40.804  1364.19  40.804  0.55   -0.31  -0.04 0.06   -12.48566      7.953526 
1 1 1 13  3  13 o 112.829 1.9821 105.690 213.600 213.600 140.977  6.2996  114.395  6.2996  -2.16  -1.44  -0.33 -0.79  11.77989       3.964159 
1 1 1 13  3  14 o 276.552 3.1849 259.303 81.800  81.800  759.958  24.912  770.887  24.912  0.03   0.20   0.24  -0.07  -1.975922      6.369775 
1 1 1 13  3  15 o 465.801 4.8406 453.626 4.5000  4.5000  2029.32  63.664  2323.78  63.664  3.80   0.30   -0.53 -0.08  -31.60764      9.681172 
1 1 1 13  3  16 o 403.905 4.2642 393.909 137.100 137.100 1562.30  48.679  1707.33  48.679  -1.20  1.11   -0.02 0.26   -17.95392      8.528355 
1 1 1 13  3  17 o 200.317 2.6720 190.495 102.100 102.100 419.065  15.129  384.417  15.129  -0.25  1.19   0.26  0.12   8.648209       5.344017 
1 1 1 13  3  18 o 339.712 3.3584 331.120 313.500 313.500 1185.42  32.261  1125.91  32.261  0.42   -0.44  0.00  0.09   8.759186       6.716868 
1 1 1 13  3  19 o 303.960 3.0368 296.513 41.100  41.100  942.455  26.105  907.617  26.105  0.63   0.55   -0.05 -0.35  5.730774       6.073667 
1 1 1 13  3  20 o 240.321 2.6049 234.122 196.600 196.600 583.666  17.706  572.594  17.706  -0.26  -0.08  -0.16 -0.11  2.303589       5.209781 
1 1 1 13  3  21 o 115.660 2.1182 97.412  189.500 189.500 125.944  6.9200  142.027  6.9200  -0.78  -0.13  -0.15 -0.05  -6.952721      4.236393 
1 1 1 13  3  22 o 235.981 2.6468 230.048 115.000 115.000 577.223  17.658  538.184  17.658  -0.23  0.49   0.04  0.05   8.271500       5.293560 
1 1 1 13  3  23 o 237.721 2.8616 231.702 355.200 355.200 585.336  19.233  547.109  19.233  0.17   -0.01  -0.01 0.00   8.040314       5.723300 
1 1 1 13  3  24 o 122.768 2.4221 109.288 234.900 234.900 142.075  8.3994  160.019  8.3994  -0.73  -1.04  0.14  -0.38  -7.308205      4.844267 
1 1 1 13  3  25 o 283.866 3.6734 276.696 206.800 206.800 810.260  29.493  806.298  29.493  -0.03  -0.01  -0.03 -0.04  0.6976929      7.346820 
1 1 1 13  3  26 o 95.704  3.3156 85.273  293.900 293.900 89.149   8.9721  94.589   8.9721  0.06   -0.13  0.03  0.03   -2.842384      6.631231 
1 1 1 13  3  27 o 230.253 3.6929 224.480 234.800 234.800 570.112  24.005  495.424  24.005  -0.69  -0.98  0.04  -0.11  16.21875       7.385747 
1 1 1 13  3  28 o 101.727 3.7569 96.802  19.900  19.900  96.116   10.786  112.008  10.786  0.63   0.23   -0.13 -0.11  -7.811172      7.513733 
1 1 1 13  3  29 o 123.096 2.9769 112.654 142.300 142.300 144.986  10.356  159.017  10.356  -0.36  0.28   -0.03 0.11   -5.699173      5.953713 
1 1 1 13  3  30 o 205.940 3.8349 200.743 279.100 279.100 433.955  22.335  418.015  22.335  0.02   -0.12  0.02  0.01   3.870010       7.669809 
1 1 1 13  3  31 o 90.324  4.7338 78.577  18.200  18.200  87.574   12.074  76.883   12.074  0.35   0.11   -0.09 -0.07  5.917664       9.467532 
1 1 1 13  3  32 o 110.845 2.9229 104.747 341.000 341.000 138.257  9.1153  109.002  9.1153  1.22   -0.42  -0.13 0.10   13.19624       5.845848 
1 1 1 13  3  33 o 152.372 2.9353 148.327 313.500 313.500 226.689  12.647  239.193  12.647  0.18   -0.19  0.00  0.08   -4.103027      5.870595 
1 1 1 13  3  34 o 38.076  10.107 28.360  0.0000  0.0000  15.319   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  3  35 o 184.094 3.0540 179.326 172.000 172.000 386.947  15.797  296.748  15.797  -3.16  0.45   -0.32 0.09   24.49797       6.107976 
1 1 1 13  3  36 o 225.736 3.3343 220.029 22.700  22.700  501.771  21.285  523.629  21.285  0.22   0.09   -0.04 -0.04  -4.841400      6.668556 
1 1 1 13  3  37 o 123.928 3.4138 118.875 115.000 115.000 168.609  11.931  141.406  11.931  -0.09  0.19   0.01  0.01   10.97518       6.827626 
1 1 1 13  3  38 o 83.924  11.203 80.496  0.0000  0.0000  73.734   18.803  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  3  39 o 49.411  13.144 38.700  0.0000  0.0000  27.155   13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  3  40 o 32.335  13.386 25.637  0.0000  0.0000  5.0110   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  3  41 o 69.379  13.033 65.882  0.0000  0.0000  53.976   17.419  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  3  42 o 44.848  17.515 36.207  0.0000  0.0000  19.996   22.717  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  3  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  3  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  3  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  4  0  o 240.188 3.4845 226.563 258.900 258.900 583.331  23.671  571.257  23.671  -0.06  -0.32  0.41  -0.17  2.513519       6.969001 
1 1 1 13  4  1  o 622.339 7.6701 606.542 125.500 125.500 3766.29  134.964 4006.15  134.964 -0.32  0.44   0.02  0.05   -19.27100      15.34021 
1 1 1 13  4  2  o 375.379 4.9412 365.549 133.600 133.600 1448.38  52.449  1374.02  52.449  -0.60  0.64   0.01  0.30   9.903839       9.882420 
1 1 1 13  4  3  o 204.166 3.1239 185.345 112.600 112.600 418.349  18.040  415.772  18.040  -0.01  0.01   0.01  0.01   0.6311340      6.247876 
1 1 1 13  4  4  o 320.365 4.1655 312.673 297.600 297.600 971.471  37.702  1084.72  37.702  1.49   -2.84  0.58  0.84   -17.67505      8.331070 
1 1 1 13  4  5  o 330.338 4.3203 320.529 253.000 253.000 1037.47  40.327  1148.67  40.327  -0.40  -1.30  0.18  -0.12  -16.83081      8.640589 
1 1 1 13  4  6  o 318.468 5.9513 304.923 338.600 338.600 1041.77  53.594  990.990  53.594  0.22   -0.09  -0.03 0.03   7.972290       11.90252 
1 1 1 13  4  7  o 296.441 5.8001 288.973 216.100 216.100 876.119  48.631  884.709  48.631  -0.09  -0.07  -0.09 -0.27  -1.448914      11.60010 
1 1 1 13  4  8  o 309.806 4.2863 302.233 308.200 308.200 962.356  37.559  959.159  37.559  0.06   -0.08  0.27  1.13   0.5160522      8.572522 
1 1 1 13  4  9  o 219.233 2.6238 210.045 248.000 248.000 423.790  16.178  541.430  16.178  -0.78  -1.93  0.09  -0.09  -26.82994      5.247566 
1 1 1 13  4  10 o 170.108 2.2559 153.929 117.700 117.700 242.581  10.738  340.464  10.738  -1.37  2.61   0.11  0.16   -28.77054      4.511741 
1 1 1 13  4  11 o 197.716 2.7153 186.249 181.800 181.800 405.989  15.176  376.495  15.176  -1.45  -0.05  -0.79 -0.05  7.458542       5.430501 
1 1 1 13  4  12 o 253.861 3.0183 246.294 317.800 317.800 593.831  21.619  698.012  21.619  1.50   -1.36  -0.02 0.22   -20.51941      6.036552 
1 1 1 13  4  13 o 431.873 4.6194 420.412 32.900  32.900  1668.58  56.171  2079.20  56.171  5.48   3.55   -0.27 -0.60  -47.53925      9.238847 
1 1 1 13  4  14 o 406.285 4.2937 395.997 340.600 340.600 1575.99  49.299  1732.43  49.299  0.16   -0.06  -0.00 0.00   -19.25244      8.587331 
1 1 1 13  4  15 o 145.346 2.1248 137.529 87.700  87.700  186.219  8.6858  238.048  8.6858  0.06   1.57   0.14  -0.01  -17.82927      4.249540 
1 1 1 13  4  16 f 222.107 2.6697 214.811 142.300 142.300 465.930  16.751  522.197  16.751  -0.84  0.65   -0.03 0.10   -12.66653      5.339448 
1 1 1 13  4  17 o 269.420 3.1382 262.095 45.800  45.800  742.969  23.910  710.516  23.910  0.82   0.85   0.02  -0.67  6.022644       6.276426 
1 1 1 13  4  18 o 53.939  2.2266 44.971  95.700  95.700  31.546   3.3884  26.773   3.3884  -0.04  0.40   0.10  0.02   4.423931       4.453258 
1 1 1 13  4  19 o 312.999 3.2265 305.332 40.500  40.500  1028.93  28.539  934.485  28.539  2.22   1.90   -0.10 -0.66  15.08725       6.452966 
1 1 1 13  4  20 o 439.724 4.1406 428.599 298.400 298.400 1914.12  51.494  1963.27  51.494  0.18   -0.34  0.06  0.10   -5.589386      8.281132 
1 1 1 13  4  21 o 147.888 2.2281 139.550 311.200 311.200 232.846  9.3062  205.357  9.3062  1.63   -1.86  0.12  0.87   9.293915       4.456239 
1 1 1 13  4  22 o 260.608 2.8367 254.014 183.200 183.200 699.730  20.903  660.979  20.903  -0.30  -0.02  -0.03 -0.00  7.434906       5.673372 
1 1 1 13  4  23 o 221.566 2.5603 215.186 93.900  93.900  472.134  16.035  511.507  16.035  -0.15  2.23   0.89  0.12   -8.885025      5.120598 
1 1 1 13  4  24 o 267.338 3.4525 260.612 199.900 199.900 722.256  26.105  710.946  26.105  -0.11  -0.04  -0.05 -0.04  2.115417       6.904930 
1 1 1 13  4  25 o 77.973  4.4009 52.168  162.000 162.000 65.430   9.6880  56.887   9.6880  -0.42  0.14   -0.14 0.10   5.477905       8.801894 
1 1 1 13  4  26 o 128.346 3.2473 122.282 6.9000  6.9000  163.646  11.788  166.748  11.788  0.04   0.01   -0.02 -0.01  -1.208481      6.494599 
1 1 1 13  4  27 o 199.177 3.4415 194.168 123.100 123.100 414.388  19.376  381.984  19.376  -0.73  1.11   0.22  0.49   8.134644       6.883063 
1 1 1 13  4  28 o 117.527 3.9345 111.193 153.500 153.500 135.584  13.076  141.979  13.076  -0.17  0.09   -0.07 0.09   -2.720665      7.869046 
1 1 1 13  4  29 o 151.900 3.3334 146.514 240.500 240.500 224.828  14.317  238.239  14.317  -0.04  -0.06  0.00  -0.00  -4.414246      6.666879 
1 1 1 13  4  30 o 55.403  10.202 36.468  0.0000  0.0000  32.118   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  4  31 o 116.867 3.5391 110.099 282.100 282.100 142.313  11.692  132.053  11.692  0.07   -0.34  0.12  0.05   4.389893       7.078256 
1 1 1 13  4  32 o 32.218  9.9591 22.164  0.0000  0.0000  10.547   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  4  33 o 148.494 2.8880 144.494 222.100 222.100 230.460  12.122  212.086  12.122  -0.19  -0.17  -0.00 -0.03  6.186691       5.776026 
1 1 1 13  4  34 o 123.115 3.0702 118.241 333.500 333.500 149.758  10.690  154.626  10.690  0.11   -0.06  -0.05 0.06   -1.976959      6.140453 
1 1 1 13  4  35 o 108.358 3.8555 104.997 82.400  82.400  138.782  11.692  99.409   11.692  0.09   0.67   0.03  -0.01  18.16776       7.711032 
1 1 1 13  4  36 o 51.660  9.4009 47.249  0.0000  0.0000  28.157   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  4  37 o 117.650 5.6182 114.671 0.0000  0.0000  139.927  13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  4  38 o 54.179  13.438 51.538  0.0000  0.0000  32.643   14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  4  39 o 62.874  12.161 57.505  0.0000  0.0000  43.286   14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  4  40 o 51.535  16.715 44.858  0.0000  0.0000  30.400   19.662  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  4  41 o 42.584  17.414 36.088  0.0000  0.0000  14.413   23.576  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  4  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  4  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  4  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  4  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  5  0  o 138.028 2.5982 130.064 8.2000  8.2000  158.014  10.022  226.212  10.022  7.41   1.06   -1.79 -0.52  -24.70431      5.196352 
1 1 1 13  5  1  o 209.494 3.3362 200.989 208.000 208.000 369.623  19.567  514.656  19.567  -8.42  -4.47  -1.05 -1.56  -34.61520      6.672468 
1 1 1 13  5  2  o 595.962 7.5162 580.911 298.400 298.400 3466.25  126.660 3660.87  126.660 0.19   -0.36  0.02  0.04   -16.32806      15.03235 
1 1 1 13  5  3  o 174.257 2.7309 156.990 200.800 200.800 274.414  13.410  334.641  13.410  -4.60  -1.75  -1.28 -1.13  -17.28128      5.461857 
1 1 1 13  5  4  o 438.849 5.7944 427.524 9.6000  9.6000  1951.01  71.920  1908.01  71.920  0.34   0.06   -0.22 -0.08  4.899109       11.58886 
1 1 1 13  5  5  o 269.229 3.5528 259.266 73.600  73.600  679.257  27.012  772.939  27.012  0.39   1.34   0.14  -0.09  -17.39825      7.105542 
1 1 1 13  5  6  o 402.328 5.4196 392.134 166.100 166.100 1490.81  61.516  1757.20  61.516  -2.30  0.57   -0.19 0.10   -33.10678      10.83923 
1 1 1 13  5  7  o 379.831 5.0473 370.643 44.400  44.400  1414.02  54.215  1475.87  54.215  0.67   0.66   -0.01 -0.53  -8.141846      10.09452 
1 1 1 13  5  8  o 375.501 7.0160 365.971 63.700  63.700  1450.48  74.497  1378.27  74.497  0.07   0.14   0.01  -0.01  9.614716       14.03206 
1 1 1 13  5  9  o 401.214 5.2209 391.143 40.800  40.800  1524.31  59.178  1703.27  59.178  0.88   0.76   -0.02 -0.11  -22.30298      10.44172 
1 1 1 13  5  10 o 524.198 5.4961 510.770 325.900 325.900 2528.42  81.274  2988.34  81.274  2.22   -1.50  -0.06 0.15   -43.86865      10.99216 
1 1 1 13  5  11 o 369.003 4.9479 359.808 31.100  31.100  1344.53  51.637  1383.90  51.637  0.23   0.14   -0.04 -0.09  -5.334961      9.895863 
1 1 1 13  5  12 o 210.489 2.5443 203.541 18.200  18.200  417.920  15.129  469.414  15.129  1.30   0.43   -0.20 -0.15  -12.23207      5.088652 
1 1 1 13  5  13 o 300.987 3.3413 293.577 9.8000  9.8000  894.731  28.444  918.975  28.444  0.35   0.06   -0.19 -0.07  -4.027405      6.682675 
1 1 1 13  5  14 o 56.523  2.4994 34.538  330.200 330.200 42.140   3.8657  23.194   3.8657  1.71   -0.98  -0.14 0.24   16.76006       4.998724 
1 1 1 13  5  15 o 76.324  3.0591 57.359  72.300  72.300  63.378   6.5859  53.451   6.5859  0.33   1.04   0.39  -0.28  6.502975       6.118220 
1 1 1 13  5  16 o 119.011 1.9616 112.649 183.700 183.700 113.011  6.4905  173.620  6.4905  -10.40 -0.67  -1.89 -0.24  -25.46383      3.923233 
1 1 1 13  5  17 o 134.327 2.2394 128.104 222.300 222.300 148.661  8.3994  215.522  8.3994  -7.84  -7.13  -0.21 -2.26  -24.88759      4.478898 
1 1 1 13  5  18 o 176.127 2.3664 170.718 316.500 316.500 314.120  11.788  306.818  11.788  0.12   -0.12  -0.00 0.09   2.072876       4.732771 
1 1 1 13  5  19 o 221.461 2.4932 214.355 354.500 354.500 512.891  15.606  469.414  15.606  1.61   -0.15  -0.37 0.07   9.815887       4.986475 
1 1 1 13  5  20 o 115.878 2.1345 109.967 32.700  32.700  106.711  6.8723  165.221  6.8723  8.60   5.52   -0.82 -1.80  -25.24636      4.269058 
1 1 1 13  5  21 o 153.233 2.3237 148.621 62.400  62.400  230.460  10.070  239.670  10.070  0.34   0.65   0.43  -0.63  -3.005478      4.647465 
1 1 1 13  5  22 o 130.748 2.2291 124.781 191.700 191.700 189.751  8.2085  153.481  8.2085  -3.29  -0.68  -0.67 -0.29  13.87032       4.458106 
1 1 1 13  5  23 o 217.012 2.4899 211.579 196.400 196.400 492.942  15.272  450.706  15.272  -1.88  -0.55  -0.47 -0.30  9.731186       4.979840 
1 1 1 13  5  24 o 175.673 3.0752 171.574 66.700  66.700  321.279  15.272  297.560  15.272  0.46   1.05   0.35  -0.37  6.750839       6.150447 
1 1 1 13  5  25 o 43.051  6.7061 34.309  147.900 147.900 22.812   7.9699  16.274   7.9699  -0.20  0.13   -0.02 0.05   7.442905       13.41218 
1 1 1 13  5  26 f 48.352  9.8663 39.034  0.0000  0.0000  24.530   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  5  27 o 130.953 3.1581 124.912 141.000 141.000 166.223  11.692  177.868  11.692  -0.14  0.12   -0.01 0.03   -4.446136      6.316276 
1 1 1 13  5  28 o 135.275 3.8926 130.276 315.900 315.900 188.558  14.890  179.109  14.890  0.09   -0.09  -0.00 0.03   3.492661       7.785182 
1 1 1 13  5  29 o 246.691 3.4611 240.381 150.000 150.000 604.235  24.148  617.216  24.148  -0.29  0.17   -0.16 0.28   -2.631027      6.922114 
1 1 1 13  5  30 f 99.665  5.0977 94.778  271.500 271.500 124.655  14.079  78.267   14.079  0.02   -0.81  0.04  0.00   23.27182       10.19533 
1 1 1 13  5  31 o 206.239 3.5156 201.072 188.700 188.700 399.260  20.474  455.669  20.474  -0.95  -0.15  -0.11 -0.03  -13.67589      7.031142 
1 1 1 13  5  32 o 103.540 3.0253 99.115  223.300 223.300 124.703  8.7812  91.678   8.7812  -0.17  -0.16  -0.00 -0.00  15.94804       6.050646 
1 1 1 13  5  33 o 228.896 3.2512 223.152 126.300 126.300 535.560  21.046  516.852  21.046  -0.21  0.29   0.05  0.15   4.086517       6.502424 
1 1 1 13  5  34 o 90.735  4.2159 86.675  176.400 176.400 109.813  10.452  59.894   10.452  -1.04  0.07   -0.04 0.01   27.50843       8.431842 
1 1 1 13  5  35 o 91.600  3.9975 86.012  151.800 151.800 98.359   10.261  71.920   10.261  -1.13  0.60   -0.11 0.17   14.43191       7.994927 
1 1 1 13  5  36 o 68.051  6.6974 64.962  0.0000  0.0000  46.960   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  5  37 o 75.538  9.0662 71.319  0.0000  0.0000  58.796   13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  5  38 o 127.311 7.1786 124.086 0.0000  0.0000  165.650  18.278  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  5  39 o 68.637  14.714 65.299  0.0000  0.0000  53.690   19.615  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  5  40 o 66.910  15.057 63.722  0.0000  0.0000  51.781   19.662  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  5  41 o 103.285 10.466 100.669 0.0000  0.0000  113.917  21.619  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  5  42 o 126.669 7.5729 123.462 0.0000  0.0000  166.700  19.185  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  5  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  5  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  6  0  o 525.835 5.6603 512.180 161.800 161.800 2762.79  84.185  2777.02  84.185  -0.15  0.05   -0.53 0.39   -1.352295      11.32068 
1 1 1 13  6  1  o 89.008  2.1116 82.436  162.600 162.600 53.117   5.0588  110.577  5.0588  -10.73 3.37   -1.79 1.25   -32.27783      4.223196 
1 1 1 13  6  2  o 139.093 2.5140 127.675 55.400  55.400  218.767  9.8312  169.850  9.8312  1.90   2.76   0.26  -0.68  17.58435       5.027936 
1 1 1 13  6  3  o 409.044 5.2983 398.624 121.900 121.900 1626.10  61.278  1726.32  61.278  -0.41  0.66   0.07  0.15   -12.25061      10.59653 
1 1 1 13  6  4  o 469.598 4.6038 458.124 130.300 130.300 2263.84  61.135  2152.78  61.135  -1.23  1.45   0.15  0.89   11.82440       9.207651 
1 1 1 13  6  5  o 856.881 9.4153 835.199 210.100 210.100 7502.27  228.169 7263.41  228.169 -0.28  -0.16  -0.03 -0.05  13.93774       18.83059 
1 1 1 13  6  6  o 355.564 4.0223 347.116 21.100  21.100  1210.33  40.422  1322.05  40.422  2.11   0.81   -0.46 -0.41  -15.71057      8.044641 
1 1 1 13  6  7  o 228.167 3.1651 209.383 193.000 193.000 522.245  20.426  519.667  20.426  -0.02  -0.01  -0.03 -0.02  0.5647430      6.330169 
1 1 1 13  6  8  o 505.040 6.5107 491.775 74.500  74.500  2403.96  92.871  2717.74  92.871  0.82   2.95   0.47  -0.28  -31.06540      13.02134 
1 1 1 13  6  9  o 412.086 5.4785 401.710 101.400 101.400 1704.90  63.855  1699.31  63.855  -0.00  0.02   0.05  0.02   0.6774902      10.95698 
1 1 1 13  6  10 o 149.041 3.1700 138.494 256.400 256.400 224.399  13.363  220.247  13.363  -0.02  -0.09  0.09  -0.05  1.392914       6.340014 
1 1 1 13  6  11 o 381.248 4.0986 371.720 281.500 281.500 1434.54  44.193  1476.87  44.193  0.08   -0.42  0.16  0.07   -5.551666      8.197102 
1 1 1 13  6  12 o 346.919 3.7240 335.929 238.700 238.700 1147.10  36.509  1264.35  36.509  -1.07  -1.77  0.19  -0.37  -16.89987      7.448037 
1 1 1 13  6  13 o 570.695 5.7654 556.338 210.000 210.000 3247.53  93.062  3287.62  93.062  -0.14  -0.08  -0.05 -0.08  -3.512207      11.53080 
1 1 1 13  6  14 o 66.571  2.2494 58.336  199.800 199.800 32.452   4.1043  58.080   4.1043  -6.61  -2.38  -1.29 -1.06  -19.24846      4.498836 
1 1 1 13  6  15 o 121.076 1.8842 110.768 175.500 175.500 137.541  6.4428  156.058  6.4428  -1.81  0.14   -0.62 0.10   -7.646805      3.768310 
1 1 1 13  6  16 o 432.473 4.5259 421.496 141.800 141.800 1855.94  55.360  1894.84  55.360  -0.32  0.25   -0.05 0.22   -4.496826      9.051879 
1 1 1 13  6  17 o 136.378 2.0425 120.560 12.800  12.800  179.156  7.8745  193.187  7.8745  0.39   0.09   -0.06 -0.03  -5.144104      4.085006 
1 1 1 13  6  18 o 333.603 3.6585 324.765 23.900  23.900  1076.42  34.505  1154.68  34.505  1.88   0.83   -0.43 -0.48  -11.73062      7.316987 
1 1 1 13  6  19 o 201.598 2.5792 195.124 18.600  18.600  391.767  14.699  422.263  14.699  1.92   0.65   -0.81 -0.62  -7.563477      5.158403 
1 1 1 13  6  20 f 38.449  3.4236 27.108  347.700 347.700 14.508   3.7225  15.129   3.7225  0.17   -0.04  -0.82 0.38   -0.8068123     6.847143 
1 1 1 13  6  21 o 202.571 2.4102 197.404 241.200 241.200 434.862  13.792  387.567  13.792  -1.23  -2.23  0.34  -0.53  11.67358       4.820412 
1 1 1 13  6  22 f 101.295 2.0835 91.905  275.500 275.500 98.502   5.9655  106.997  5.9655  0.09   -0.91  0.56  0.11   -4.193123      4.166986 
1 1 1 13  6  23 o 67.626  3.6033 59.593  148.300 148.300 38.752   6.8245  53.594   6.8245  -0.78  0.48   -0.07 0.13   -10.97368      7.206691 
1 1 1 13  6  24 o 86.720  3.6668 82.118  222.500 222.500 54.310   8.6858  100.077  8.6858  -2.58  -2.37  -0.03 -0.38  -26.38805      7.333577 
1 1 1 13  6  25 o 125.584 3.0439 120.533 232.000 232.000 137.493  10.738  180.158  10.738  -1.56  -1.99  0.09  -0.38  -16.98682      6.087711 
1 1 1 13  6  26 o 72.122  4.6547 53.212  155.700 155.700 44.240   9.4016  61.135   9.4016  -0.73  0.33   -0.09 0.11   -11.71228      9.309346 
1 1 1 13  6  27 o 141.460 3.1034 136.948 68.200  68.200  223.301  12.361  179.252  12.361  0.72   1.80   0.20  -0.19  15.56947       6.206702 
1 1 1 13  6  28 o 176.356 3.4750 171.535 111.900 111.900 300.232  17.324  324.237  17.324  -0.39  0.98   0.35  0.34   -6.805893      6.949936 
1 1 1 13  6  29 o 124.309 3.6741 120.978 292.400 292.400 175.720  12.838  135.870  12.838  0.03   -0.06  0.00  0.00   16.02850       7.348241 
1 1 1 13  6  30 o 201.934 3.5430 196.774 77.100  77.100  404.891  20.235  413.911  20.235  0.04   0.16   0.10  -0.05  -2.233353      7.085961 
1 1 1 13  6  31 o 64.375  6.4867 59.957  0.0000  0.0000  41.759   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  6  32 o 175.324 2.9508 170.959 150.800 150.800 331.205  14.604  286.440  14.604  -1.54  0.86   -0.19 0.31   12.76639       5.901541 
1 1 1 13  6  33 o 81.995  4.4466 78.199  348.800 348.800 65.668   10.308  70.011   10.308  0.21   -0.04  -0.18 0.08   -2.648270      8.893233 
1 1 1 13  6  34 o 80.420  3.2999 73.960  320.000 320.000 60.657   7.4927  69.582   7.4927  0.44   -0.37  -0.04 0.22   -5.548592      6.599813 
1 1 1 13  6  35 o 56.688  9.4290 52.628  0.0000  0.0000  32.977   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  6  36 o 93.051  6.8983 90.352  0.0000  0.0000  88.051   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  6  37 o 146.172 5.5504 142.471 0.0000  0.0000  216.381  16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  6  38 o 40.400  15.121 29.617  0.0000  0.0000  15.129   16.465  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  6  39 o 64.906  15.274 57.511  0.0000  0.0000  48.535   19.519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  6  40 o 30.323  13.703 16.318  0.0000  0.0000  -5.1065  17.706  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  6  41 o 77.473  10.780 72.374  0.0000  0.0000  64.762   16.703  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  6  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  6  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  6  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  7  0  o 174.748 2.4135 163.580 337.100 337.100 275.416  11.883  337.123  11.883  3.51   -1.48  -0.63 0.65   -17.65604      4.826944 
1 1 1 13  7  1  o 185.966 2.9677 173.788 19.800  19.800  379.406  15.558  314.215  15.558  2.50   0.90   -0.40 -0.33  17.52765       5.935442 
1 1 1 13  7  2  o 117.162 3.9769 84.679  328.500 328.500 132.339  13.172  142.600  13.172  0.80   -0.49  -0.61 1.21   -4.378822      7.953742 
1 1 1 13  7  3  o 113.962 1.7930 91.999  182.900 182.900 136.157  5.7746  123.796  5.7746  -0.61  -0.03  -0.21 -0.02  5.423103       3.586055 
1 1 1 13  7  4  o 374.833 3.7790 365.209 15.500  15.500  1351.21  40.041  1462.84  40.041  1.12   0.31   -0.15 -0.09  -14.89017      7.557947 
1 1 1 13  7  5  o 252.593 2.6738 246.719 214.300 214.300 665.751  19.090  611.584  19.090  -2.84  -1.94  -0.78 -1.98  10.72218       5.347553 
1 1 1 13  7  6  o 161.434 2.1155 154.046 126.000 126.000 216.333  9.5448  309.204  9.5448  -3.71  5.12   0.27  0.83   -28.76445      4.230928 
1 1 1 13  7  7  o 268.164 3.1621 260.335 35.500  35.500  681.452  23.957  759.052  23.957  1.59   1.13   -0.14 -0.41  -14.46863      6.324107 
1 1 1 13  7  8  o 300.988 3.4004 292.546 6.8000  6.8000  953.241  28.921  861.610  28.921  2.55   0.31   -0.69 -0.17  15.22159       6.800839 
1 1 1 13  7  9  o 533.698 7.0230 520.023 52.900  52.900  2978.22  105.948 2745.47  105.948 0.88   1.17   0.08  -0.27  21.80542       14.04598 
1 1 1 13  7  10 o 215.301 2.6199 209.243 233.600 233.600 441.257  15.940  486.977  15.940  -1.26  -1.70  0.24  -0.78  -10.61765      5.239865 
1 1 1 13  7  11 o 344.974 4.5936 335.385 229.400 229.400 1166.76  44.813  1218.78  44.813  -0.73  -0.85  0.10  -0.63  -7.539612      9.187129 
1 1 1 13  7  12 f 241.640 2.8290 235.366 323.100 323.100 566.437  19.328  602.660  19.328  0.10   -0.07  -0.00 0.00   -7.495178      5.658037 
1 1 1 13  7  13 o 343.979 3.8212 335.298 221.400 221.400 1187.14  37.177  1183.18  37.177  -0.02  -0.02  -0.00 -0.04  0.5757751      7.642371 
1 1 1 13  7  14 o 219.585 2.6666 211.264 248.300 248.300 526.444  16.513  440.684  16.513  -1.45  -3.65  0.43  -0.41  19.52777       5.333156 
1 1 1 13  7  15 o 281.660 3.1998 274.316 209.600 209.600 816.082  25.485  773.226  25.485  -0.87  -0.49  -0.16 -0.26  7.607788       6.399666 
1 1 1 13  7  16 o 132.067 2.0347 126.965 38.900  38.900  163.169  7.5881  186.267  7.5881  1.41   1.13   -0.11 -0.49  -8.744972      4.069482 
1 1 1 13  7  17 o 79.498  2.0866 66.274  146.100 146.100 69.200   4.6770  57.555   4.6770  -0.27  0.18   -0.01 0.02   7.323868       4.173250 
1 1 1 13  7  18 o 259.848 3.0000 253.652 1.2000  1.2000  675.200  22.049  677.396  22.049  0.09   0.00   -0.76 -0.03  -0.4223938     5.999929 
1 1 1 13  7  19 o 146.188 2.2853 141.275 355.400 355.400 215.331  9.4494  212.563  9.4494  0.09   -0.01  -0.11 0.02   0.9467316      4.570696 
1 1 1 13  7  20 o 126.909 2.0911 120.628 353.400 353.400 150.331  7.4927  172.475  7.4927  1.87   -0.22  -0.54 0.13   -8.724358      4.182160 
1 1 1 13  7  21 o 117.190 2.1910 109.828 172.100 172.100 129.953  7.2541  145.224  7.2541  -0.90  0.13   -0.23 0.07   -6.515800      4.382077 
1 1 1 13  7  22 o 40.367  3.2629 20.192  36.200  36.200  17.085   3.7225  15.606   3.7225  0.22   0.16   -0.12 -0.38  1.832508       6.525739 
1 1 1 13  7  23 o 187.019 3.0720 182.385 44.200  44.200  372.916  16.226  329.057  16.226  0.70   0.68   -0.00 -0.12  11.72569       6.144075 
1 1 1 13  7  24 o 160.620 2.8918 156.456 200.700 200.700 221.583  13.029  298.419  13.029  -7.36  -2.78  -1.35 -1.19  -23.91847      5.783625 
1 1 1 13  7  25 o 75.923  4.1362 66.976  331.600 331.600 55.599   8.8767  60.323   8.8767  0.09   -0.05  -0.01 0.02   -3.111496      8.272473 
1 1 1 13  7  26 o 123.816 3.2746 119.219 342.800 342.800 162.691  11.454  145.129  11.454  0.79   -0.25  -0.22 0.15   7.092155       6.549231 
1 1 1 13  7  27 o 142.675 3.8756 138.930 40.300  40.300  175.290  15.510  235.852  15.510  1.94   1.64   -0.06 -0.33  -21.22377      7.751155 
1 1 1 13  7  28 o 48.562  11.552 41.404  0.0000  0.0000  25.007   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  7  29 o 58.110  5.1580 51.831  217.500 217.500 42.427   8.3040  26.582   8.3040  -0.66  -0.51  -0.03 -0.13  13.63317       10.31593 
1 1 1 13  7  30 o 88.127  4.0395 83.701  182.100 182.100 90.914   9.9743  66.289   9.9743  -1.79  -0.07  -0.44 -0.03  13.97167       8.079000 
1 1 1 13  7  31 o 304.692 3.6061 296.978 273.100 273.100 907.951  31.068  958.299  31.068  0.02   -0.40  0.06  0.01   -8.262268      7.212116 
1 1 1 13  7  32 o 74.255  3.8214 64.997  109.800 109.800 58.414   8.0176  52.640   8.0176  -0.08  0.23   0.08  0.06   3.888382       7.642839 
1 1 1 13  7  33 o 72.885  6.4497 69.143  0.0000  0.0000  53.690   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  7  34 o 123.582 3.3060 120.159 185.600 185.600 147.706  11.549  159.780  11.549  -0.46  -0.04  -0.18 -0.04  -4.885094      6.612075 
1 1 1 13  7  35 o 116.075 6.3728 110.980 0.0000  0.0000  136.634  14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  7  36 o 72.479  7.8686 55.791  0.0000  0.0000  53.833   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  7  37 o 56.783  15.020 50.475  0.0000  0.0000  36.700   17.324  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  7  38 o 114.487 9.0874 111.588 0.0000  0.0000  136.443  20.808  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  7  39 o 37.542  14.564 32.857  0.0000  0.0000  12.313   15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  7  40 o 39.480  15.999 36.075  0.0000  0.0000  12.361   19.710  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  7  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  7  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  7  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  8  0  o 225.521 2.9192 200.904 231.600 231.600 526.683  18.612  491.558  18.612  -0.52  -0.65  0.06  -0.25  7.787506       5.838417 
1 1 1 13  8  1  o 124.256 2.0240 50.807  251.300 251.300 159.064  7.1109  149.901  7.1109  -0.21  -0.62  0.44  -0.34  3.687164       4.047965 
1 1 1 13  8  2  o 203.465 2.5791 185.341 285.800 285.800 413.338  14.842  415.104  14.842  0.01   -0.03  0.07  0.04   -0.4339294     5.158142 
1 1 1 13  8  3  o 238.376 2.7194 231.288 262.800 262.800 588.963  18.326  548.588  18.326  -0.27  -2.16  1.34  -0.35  8.468704       5.438727 
1 1 1 13  8  4  o 161.132 1.9482 151.307 263.800 263.800 253.128  8.8767  266.396  8.8767  -0.08  -0.75  0.57  -0.13  -4.116913      3.896381 
1 1 1 13  8  5  o 279.692 2.9572 269.457 119.200 119.200 758.097  23.385  808.064  23.385  -0.51  0.91   0.16  0.26   -8.932526      5.914318 
1 1 1 13  8  6  o 516.790 5.1326 503.824 31.500  31.500  2688.30  75.022  2666.01  75.022  0.14   0.08   -0.10 -0.19  2.156250       10.26511 
1 1 1 13  8  7  o 333.943 3.4566 326.115 213.000 213.000 1092.55  32.643  1140.65  32.643  -1.30  -0.84  -0.37 -0.82  -7.202698      6.913255 
1 1 1 13  8  8  o 375.675 4.1102 366.151 166.100 166.100 1386.81  43.668  1441.08  43.668  -0.51  0.13   -0.12 0.06   -7.221985      8.220371 
1 1 1 13  8  9  o 96.792  1.8988 88.460  72.300  72.300  108.381  5.1542  80.129   5.1542  1.43   4.48   0.94  -0.67  14.59457       3.797647 
1 1 1 13  8  10 o 276.719 3.2482 269.538 8.1000  8.1000  721.779  25.389  812.836  25.389  2.36   0.34   -0.37 -0.11  -16.45306      6.496366 
1 1 1 13  8  11 o 164.928 2.2124 156.393 349.800 349.800 257.090  10.308  287.681  10.308  1.87   -0.34  -0.49 0.18   -9.274109      4.424844 
1 1 1 13  8  12 o 232.842 2.7322 226.660 6.9000  6.9000  534.414  17.992  551.070  17.992  0.80   0.10   -0.74 -0.18  -3.576599      5.464375 
1 1 1 13  8  13 o 144.521 2.4816 134.798 239.400 239.400 226.785  10.118  192.042  10.118  -1.19  -2.02  0.25  -0.46  12.02013       4.963127 
1 1 1 13  8  14 o 218.119 2.6920 212.761 102.100 102.100 476.239  16.608  476.334  16.608  -0.00  0.00   0.17  0.08   -0.2188110E-01 5.384038 
1 1 1 13  8  15 o 174.561 2.2331 168.228 131.400 131.400 299.755  11.024  310.207  11.024  -0.22  0.25   0.02  0.16   -2.993698      4.466182 
1 1 1 13  8  16 o 232.932 2.7258 226.893 311.400 311.400 568.680  17.944  518.474  17.944  1.11   -1.25  0.05  0.36   10.77689       5.451671 
1 1 1 13  8  17 o 186.961 2.3518 181.822 276.100 276.100 323.378  12.408  377.545  12.408  0.21   -2.01  0.25  0.05   -14.48616      4.703527 
1 1 1 13  8  18 o 220.844 2.5603 215.256 103.500 103.500 502.582  15.988  474.473  15.988  -0.05  0.19   0.01  0.01   6.364075       5.120551 
1 1 1 13  8  19 o 90.631  2.1477 81.125  298.400 298.400 74.879   5.4883  89.912   5.4883  0.59   -1.08  0.15  0.22   -8.293533      4.295425 
1 1 1 13  8  20 o 56.840  2.9102 41.623  70.200  70.200  33.407   4.6770  31.355   4.6770  0.10   0.27   0.33  -0.27  1.805176       5.820435 
1 1 1 13  8  21 o 43.213  3.3978 35.209  318.700 318.700 19.185   4.1520  18.278   4.1520  0.07   -0.06  -0.02 0.16   1.049183       6.795584 
1 1 1 13  8  22 o 69.414  2.9081 58.597  38.100  38.100  54.215   5.6792  42.713   5.6792  1.38   1.08   -0.18 -0.73  8.284698       5.816249 
1 1 1 13  8  23 o 220.492 3.5001 215.107 305.000 305.000 532.601  21.762  445.075  21.762  1.49   -2.13  0.12  0.33   19.84790       7.000280 
1 1 1 13  8  24 o 94.652  3.7376 84.801  325.100 325.100 98.407   9.9743  81.895   9.9743  0.19   -0.13  -0.01 0.01   8.722733       7.475177 
1 1 1 13  8  25 o 50.018  6.1749 42.879  199.300 199.300 34.886   8.3040  17.897   8.3040  -0.59  -0.21  -0.05 -0.04  17.66620       12.34990 
1 1 1 13  8  26 o 66.398  4.5354 61.802  220.400 220.400 48.154   8.4949  40.709   8.4949  -0.59  -0.50  -0.09 -0.55  5.606274       9.070813 
1 1 1 13  8  27 f 98.968  4.4082 91.974  335.200 335.200 80.606   12.170  118.260  12.170  1.62   -0.75  -0.16 0.19   -19.02338      8.816425 
1 1 1 13  8  28 o 207.898 3.4981 202.764 42.100  42.100  430.901  20.569  436.866  20.569  0.16   0.15   -0.05 -0.48  -1.434723      6.996122 
1 1 1 13  8  29 o 67.848  6.0492 58.747  0.0000  0.0000  46.340   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  8  30 o 127.885 3.4041 124.084 215.600 215.600 147.992  12.265  181.399  12.265  -0.47  -0.34  -0.01 -0.04  -13.06133      6.808274 
1 1 1 13  8  31 o 163.187 3.1061 158.937 20.800  20.800  298.085  14.269  238.430  14.269  2.12   0.80   -0.23 -0.20  18.27812       6.212292 
1 1 1 13  8  32 o 57.996  7.8585 55.081  0.0000  0.0000  34.170   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  8  33 o 133.286 3.1525 129.919 3.6000  3.6000  181.781  11.883  175.577  11.883  0.15   0.01   -0.09 -0.01  2.327377       6.305022 
1 1 1 13  8  34 o 33.633  12.670 24.623  0.0000  0.0000  9.3062   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  8  35 o 141.128 5.0217 137.553 0.0000  0.0000  201.157  14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  8  36 o 64.314  9.7950 61.394  0.0000  0.0000  43.095   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  8  37 o 89.872  9.8239 87.013  0.0000  0.0000  84.663   17.658  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  8  38 o 29.049  13.106 19.608  0.0000  0.0000  -5.0110  16.131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  8  39 o 38.181  13.843 30.649  0.0000  0.0000  14.794   13.649  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  8  40 o 47.225  16.518 40.495  0.0000  0.0000  25.914   19.281  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  8  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  8  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  9  0  o 230.355 2.7786 219.204 210.300 210.300 557.322  18.087  505.446  18.087  -0.19  -0.11  -0.00 -0.00  11.26003       5.557159 
1 1 1 13  9  1  o 503.366 4.8007 490.470 170.400 170.400 2492.58  68.341  2587.84  68.341  -1.87  0.32   -1.16 0.40   -9.462036      9.601493 
1 1 1 13  9  2  o 181.109 2.1801 172.144 246.400 246.400 326.958  11.167  329.392  11.167  -0.08  -0.19  0.77  -0.83  -0.6719666     4.360135 
1 1 1 13  9  3  o 298.123 3.2461 290.101 26.600  26.600  934.628  27.346  846.052  27.346  2.02   1.01   -0.25 -0.33  14.85562       6.492120 
1 1 1 13  9  4  o 33.156  2.9089 7.5586  25.800  25.800  11.979   2.7203  10.070   2.7203  0.44   0.21   -0.28 -0.36  2.878735       5.817809 
1 1 1 13  9  5  f 421.263 4.2980 410.308 183.200 183.200 1871.02  51.160  1687.81  51.160  -2.95  -0.17  -0.48 -0.05  21.74567       8.596042 
1 1 1 13  9  6  o 227.444 2.8191 219.841 121.100 121.100 512.891  18.135  522.674  18.135  -0.19  0.32   0.21  0.40   -2.150742      5.638274 
1 1 1 13  9  7  o 296.861 3.1466 288.752 352.900 352.900 835.362  26.391  930.524  26.391  4.16   -0.52  -1.15 0.29   -16.02802      6.293172 
1 1 1 13  9  8  o 85.737  1.6739 75.432  235.300 235.300 76.645   4.0565  70.488   4.0565  -0.28  -0.41  0.07  -0.19  3.590309       3.347812 
1 1 1 13  9  9  o 201.359 2.3220 194.878 284.300 284.300 392.912  13.220  418.827  13.220  0.34   -1.34  0.53  0.29   -6.434830      4.644060 
1 1 1 13  9  10 o 344.890 3.6796 336.244 357.200 357.200 1166.61  35.889  1217.44  35.889  0.59   -0.03  -0.14 0.01   -7.368469      7.359252 
1 1 1 13  9  11 f 137.912 1.8719 132.368 17.600  17.600  191.326  7.3018  189.274  7.3018  0.15   0.05   -0.40 -0.28  0.7439880      3.743839 
1 1 1 13  9  12 o 306.607 3.4450 298.836 258.400 258.400 949.423  29.875  934.294  29.875  -0.04  -0.19  0.11  -0.05  2.467072       6.890097 
1 1 1 13  9  13 o 176.188 2.3067 169.824 303.800 303.800 341.943  11.454  280.952  11.454  2.12   -3.16  0.24  0.57   17.30862       4.613497 
1 1 1 13  9  14 o 147.344 2.0621 141.449 318.700 318.700 224.637  8.5903  210.034  8.5903  0.49   -0.43  -0.03 0.20   4.955627       4.124280 
1 1 1 13  9  15 o 111.421 2.0001 97.422  276.800 276.800 129.094  6.2996  119.501  6.2996  0.04   -0.37  0.09  0.02   4.304649       4.000128 
1 1 1 13  9  16 o 205.007 2.5449 199.860 260.500 260.500 403.173  14.747  438.966  14.747  -0.23  -1.36  0.33  -0.11  -8.729706      5.089874 
1 1 1 13  9  17 o 162.150 2.2636 158.106 243.700 243.700 242.438  10.356  284.865  10.356  -0.58  -1.18  0.08  -0.10  -13.08253      4.527153 
1 1 1 13  9  18 o 265.003 3.0183 258.059 299.300 299.300 691.999  22.621  715.623  22.621  0.36   -0.64  0.25  0.40   -4.457214      6.036662 
1 1 1 13  9  19 o 49.539  2.8497 30.975  172.100 172.100 21.142   3.9611  28.300   3.9611  -0.79  0.11   -0.19 0.05   -7.225300      5.699351 
1 1 1 13  9  20 o 197.626 2.5702 192.631 186.700 186.700 398.639  14.365  383.940  14.365  -0.30  -0.04  -0.10 -0.02  3.718903       5.140479 
1 1 1 13  9  21 f 96.892  2.4282 91.038  122.500 122.500 85.617   6.6336  102.845  6.6336  -0.63  0.98   0.10  0.22   -8.890480      4.856455 
1 1 1 13  9  22 o 137.962 3.0086 134.178 120.600 120.600 190.467  11.740  191.230  11.740  -0.01  0.02   0.04  0.08   -0.2767487     6.017263 
1 1 1 13  9  23 o 328.407 4.5984 320.054 181.500 181.500 1085.58  42.713  1084.82  42.713  -0.01  -0.00  -0.12 -0.01  0.1162415      9.196734 
1 1 1 13  9  24 o 146.777 3.5240 142.826 156.200 156.200 201.539  14.604  231.414  14.604  -0.64  0.28   -0.07 0.07   -10.17709      7.048048 
1 1 1 13  9  25 o 292.630 3.9739 285.035 342.600 342.600 836.890  32.882  884.041  32.882  1.12   -0.35  -0.42 0.29   -8.056519      7.947797 
1 1 1 13  9  26 o 138.737 3.9539 134.035 111.400 111.400 187.890  15.510  199.105  15.510  -0.07  0.17   0.03  0.03   -4.041885      7.907745 
1 1 1 13  9  27 o 89.875  4.8250 80.632  157.300 157.300 82.133   12.265  80.654   12.265  -0.03  0.01   -0.03 0.03   0.8230515      9.650021 
1 1 1 13  9  28 o 108.637 3.5536 104.501 258.200 258.200 130.239  10.881  107.427  10.881  -0.05  -0.26  0.01  -0.01  10.49918       7.107213 
1 1 1 13  9  29 o 139.867 3.3287 134.973 195.300 195.300 178.393  13.124  215.474  13.124  -1.34  -0.37  -0.20 -0.12  -13.25600      6.657366 
1 1 1 13  9  30 o 108.979 2.7565 105.310 255.800 255.800 116.447  8.4949  121.935  8.4949  -0.05  -0.19  0.09  -0.05  -2.518028      5.512961 
1 1 1 13  9  31 o 175.975 2.8892 171.373 198.500 198.500 268.114  14.269  357.119  14.269  -3.28  -1.10  -0.28 -0.21  -25.28918      5.778413 
1 1 1 13  9  32 o 31.740  11.197 19.464  0.0000  0.0000  9.3062   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  9  33 o 42.934  10.653 6.0218  0.0000  0.0000  19.901   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  9  34 o 40.205  12.380 28.867  0.0000  0.0000  17.324   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  9  35 o 81.844  7.9011 77.070  0.0000  0.0000  68.818   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  9  36 o 28.762  12.739 22.677  0.0000  0.0000  -2.6248  14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  9  37 o 47.347  15.168 36.108  0.0000  0.0000  25.628   16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  9  38 o 125.980 7.6333 122.789 0.0000  0.0000  164.505  19.233  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  9  39 o 47.384  16.542 41.519  0.0000  0.0000  26.153   19.328  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  9  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  9  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  10 0  o 234.355 2.5146 228.080 173.600 173.600 525.585  16.656  574.359  16.656  -2.91  0.33   -1.06 0.24   -10.40604      5.029160 
1 1 1 13  10 1  o 191.777 2.0771 181.334 346.100 346.100 379.550  11.263  356.642  11.263  0.59   -0.15  -0.11 0.06   5.972443       4.154279 
1 1 1 13  10 2  o 94.840  2.0123 62.590  265.600 265.600 85.522   5.3928  94.589   5.3928  -0.06  -0.76  0.29  -0.04  -4.780457      4.024601 
1 1 1 13  10 3  o 368.703 3.8946 360.127 36.500  36.500  1347.30  40.613  1377.60  40.613  0.92   0.68   -0.51 -1.68  -4.109650      7.789256 
1 1 1 13  10 4  o 113.642 1.8416 105.895 327.500 327.500 110.624  5.8701  149.233  5.8701  4.36   -2.78  -0.43 0.91   -16.98711      3.683268 
1 1 1 13  10 5  o 53.422  2.1054 48.544  204.000 204.000 38.704   3.0543  19.949   3.0543  -7.15  -3.18  -1.58 -1.76  17.55431       4.210705 
1 1 1 13  10 6  o 78.639  1.8453 63.655  66.200  66.200  62.423   4.1043  61.325   4.1043  0.01   0.03   0.01  -0.01  0.6978989      3.690583 
1 1 1 13  10 7  o 150.044 2.0166 140.716 65.800  65.800  241.197  8.5426  209.891  8.5426  0.86   1.91   0.31  -0.35  10.43262       4.033156 
1 1 1 13  10 8  o 369.104 3.8871 359.552 352.700 352.700 1409.72  40.565  1322.24  40.565  1.42   -0.18  -0.32 0.08   11.85010       7.774292 
1 1 1 13  10 9  o 89.921  1.9143 83.931  220.100 220.100 79.222   4.8679  82.610   4.8679  -0.53  -0.44  -0.26 -1.47  -1.884102      3.828526 
1 1 1 13  10 10 o 267.589 2.8762 260.811 108.900 108.900 697.297  21.762  737.146  21.762  -0.06  0.17   0.01  0.01   -7.446045      5.752340 
1 1 1 13  10 11 o 223.457 2.5296 217.701 315.500 315.500 504.634  15.988  495.280  15.988  0.15   -0.15  -0.00 0.14   2.092972       5.059268 
1 1 1 13  10 12 o 200.721 2.5585 194.327 8.1000  8.1000  381.029  14.508  426.510  14.508  1.59   0.23   -0.27 -0.08  -11.32942      5.117085 
1 1 1 13  10 13 o 235.779 3.2641 229.674 98.800  98.800  542.623  21.762  572.021  21.762  -0.14  0.92   0.38  0.12   -6.234238      6.528231 
1 1 1 13  10 14 o 339.468 3.7527 330.873 223.400 223.400 1157.17  36.032  1154.73  36.032  -0.01  -0.01  -0.00 -0.02  0.3584595      7.505358 
1 1 1 13  10 15 o 165.877 2.2378 160.631 186.200 186.200 275.368  10.499  275.559  10.499  -0.00  -0.00  -0.05 -0.01  -0.5755615E-01 4.475690 
1 1 1 13  10 16 o 82.488  2.2501 76.540  301.000 301.000 68.341   5.2496  67.911   5.2496  0.01   -0.01  0.01  0.02   0.2603455      4.500138 
1 1 1 13  10 17 o 121.395 2.0246 116.688 285.600 285.600 131.766  6.9200  164.171  6.9200  0.83   -2.95  0.56  0.34   -13.34679      4.049113 
1 1 1 13  10 18 o 130.229 2.0745 126.931 193.100 193.100 177.247  7.6359  162.501  7.6359  -0.28  -0.07  -0.03 -0.01  5.661835       4.148983 
1 1 1 13  10 19 o 268.339 3.1000 261.627 320.900 320.900 716.577  23.528  727.410  23.528  0.19   -0.16  -0.06 0.27   -2.018585      6.200048 
1 1 1 13  10 20 o 193.977 2.4799 189.071 63.900  63.900  388.235  13.601  365.853  13.601  0.12   0.25   0.02  -0.03  5.769394       4.959758 
1 1 1 13  10 21 o 217.611 3.5227 212.142 77.400  77.400  454.763  21.667  496.235  21.667  0.17   0.74   0.12  -0.06  -9.528976      7.045460 
1 1 1 13  10 22 o 59.515  5.9121 11.637  207.000 207.000 26.248   9.3539  47.867   9.3539  -0.73  -0.37  -0.05 -0.07  -18.87922      11.82430 
1 1 1 13  10 23 o 83.096  4.1411 72.515  271.700 271.700 77.265   9.6880  61.946   9.6880  0.02   -0.78  0.18  0.01   9.217926       8.282185 
1 1 1 13  10 24 o 201.566 3.6534 196.460 333.500 333.500 429.230  20.808  387.329  20.808  0.10   -0.05  -0.00 0.00   10.39406       7.306755 
1 1 1 13  10 25 o 35.654  11.461 9.8603  0.0000  0.0000  12.695   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  10 26 o 148.180 3.6558 144.379 211.700 211.700 250.265  15.224  192.853  15.224  -1.21  -0.74  -0.06 -0.11  19.37245       7.311560 
1 1 1 13  10 27 o 159.680 3.1332 155.603 259.500 259.500 238.764  14.126  273.650  14.126  -0.18  -0.95  0.15  -0.06  -10.92380      6.266498 
1 1 1 13  10 28 o 209.057 3.6550 203.759 207.500 207.500 470.989  21.571  409.138  21.571  -0.28  -0.15  -0.01 -0.01  14.79274       7.309922 
1 1 1 13  10 29 o 108.103 3.5441 103.010 28.600  28.600  120.742  10.833  114.442  10.833  0.29   0.16   -0.16 -0.25  2.913704       7.088119 
1 1 1 13  10 30 o 84.276  3.6230 78.896  51.100  51.100  84.138   8.5426  59.941   8.5426  0.35   0.43   0.01  -0.03  14.35521       7.246039 
1 1 1 13  10 31 o 63.562  6.3070 57.756  0.0000  0.0000  40.900   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  10 32 o 76.899  5.9579 71.471  0.0000  0.0000  59.894   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  10 33 o 43.315  12.170 37.559  0.0000  0.0000  20.521   10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  10 34 o 81.247  7.0488 76.779  0.0000  0.0000  67.482   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  10 35 o 134.092 6.6554 130.697 0.0000  0.0000  183.738  17.849  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  10 36 o 38.359  14.625 31.870  0.0000  0.0000  13.601   15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  10 37 o 85.104  9.5612 79.002  0.0000  0.0000  76.645   16.274  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  10 38 o 75.631  13.518 72.440  0.0000  0.0000  65.525   19.710  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  10 39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  10 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  11 0  o 34.824  2.3763 17.807  14.200  14.200  11.549   2.3385  12.742   2.3385  0.43   0.11   -0.78 -0.42  -1.713047      4.752631 
1 1 1 13  11 1  o 120.078 1.9276 114.032 241.200 241.200 166.987  6.4905  123.224  6.4905  -1.48  -2.69  0.17  -0.27  18.22275       3.855252 
1 1 1 13  11 2  o 158.365 2.2322 150.337 147.800 147.800 271.598  9.9743  231.223  9.9743  -3.51  2.20   -0.57 1.19   12.74733       4.464427 
1 1 1 13  11 3  o 207.182 2.4129 200.484 136.700 136.700 451.517  14.126  408.375  14.126  -1.30  1.23   -0.02 0.39   10.41174       4.825841 
1 1 1 13  11 4  o 86.506  1.8743 70.480  56.200  56.200  78.697   4.5815  71.157   4.5815  0.43   0.64   0.13  -0.31  4.358315       3.748535 
1 1 1 13  11 5  o 183.057 2.4205 177.583 115.700 115.700 362.273  12.504  309.682  12.504  -1.02  2.12   0.22  0.28   14.36488       4.841053 
1 1 1 13  11 6  o 154.221 2.3625 147.940 167.200 167.200 213.184  10.261  264.391  10.261  -4.73  1.07   -1.01 0.48   -16.60211      4.725043 
1 1 1 13  11 7  o 159.019 2.1181 154.118 66.700  66.700  276.656  9.4971  230.603  9.4971  1.00   2.33   0.25  -0.27  14.48055       4.236204 
1 1 1 13  11 8  o 101.843 1.7583 95.724  303.000 303.000 109.718  5.0588  98.025   5.0588  0.52   -0.81  0.12  0.27   5.740417       3.516543 
1 1 1 13  11 9  o 271.258 2.9091 264.210 210.200 210.200 692.190  22.287  783.582  22.287  -2.02  -1.18  -0.15 -0.27  -16.84589      5.818161 
1 1 1 13  11 10 o 116.410 3.4299 106.399 38.000  38.000  103.704  11.024  172.332  11.024  3.78   2.95   -0.12 -0.50  -29.47657      6.859870 
1 1 1 13  11 11 o 248.744 3.1340 242.550 125.400 125.400 614.304  22.049  625.901  22.049  -0.18  0.25   0.10  0.28   -2.331100      6.267950 
1 1 1 13  11 12 o 298.822 3.2129 291.084 49.400  49.400  834.837  27.107  957.393  27.107  2.02   2.36   0.06  -0.42  -20.50644      6.425776 
1 1 1 13  11 13 o 86.740  1.8103 77.963  256.100 256.100 78.554   4.4383  72.111   4.4383  -0.21  -0.86  0.59  -0.31  3.713829       3.620640 
1 1 1 13  11 14 o 126.971 2.0892 119.492 242.400 242.400 151.810  7.4927  171.282  7.4927  -0.33  -0.63  0.06  -0.09  -7.667648      4.178407 
1 1 1 13  11 15 f 247.499 2.9929 241.238 161.000 161.000 617.788  20.951  610.295  20.951  -0.19  0.07   -0.24 0.19   1.513672       5.985777 
1 1 1 13  11 16 o 53.965  2.9346 49.303  260.700 260.700 19.281   4.2474  41.138   4.2474  -0.91  -5.53  1.23  -0.41  -20.25152      5.869168 
1 1 1 13  11 17 o 49.742  2.8183 12.421  296.500 296.500 23.528   3.9611  26.105   3.9611  0.18   -0.36  0.24  0.32   -2.590462      5.636611 
1 1 1 13  11 18 o 269.280 3.0896 262.487 96.800  96.800  741.155  23.528  713.332  23.528  -0.09  0.77   0.40  0.10   5.166229       6.179111 
1 1 1 13  11 19 o 192.793 2.5330 187.808 320.800 320.800 395.919  13.792  349.579  13.792  1.10   -0.89  -0.04 0.20   12.01808       5.065958 
1 1 1 13  11 20 f 188.650 3.0481 183.764 83.300  83.300  329.344  16.226  385.467  16.226  0.21   1.77   0.25  -0.06  -14.87508      6.096186 
1 1 1 13  11 21 o 63.055  4.7177 56.996  117.600 117.600 37.368   8.3994  42.761   8.3994  -0.22  0.42   0.22  0.31   -4.276249      9.435427 
1 1 1 13  11 22 o 119.834 3.3401 116.255 100.100 100.100 137.111  11.311  151.285  11.311  -0.15  0.85   0.39  0.15   -5.914024      6.680153 
1 1 1 13  11 23 o 147.072 3.9811 142.469 180.100 180.100 218.958  16.560  215.808  16.560  -0.04  -0.00  -0.03 -0.00  1.070831       7.962171 
1 1 1 13  11 24 o 59.847  7.4959 53.837  0.0000  0.0000  36.175   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  11 25 o 188.310 3.6491 183.348 303.000 303.000 314.502  19.328  400.739  19.328  1.73   -2.67  0.19  0.42   -22.89771      7.298162 
1 1 1 13  11 26 o 173.978 3.3107 169.569 251.100 251.100 287.967  16.274  320.563  16.274  -0.05  -0.15  0.00  -0.00  -9.367737      6.621491 
1 1 1 13  11 27 o 104.587 3.3888 101.351 83.000  83.000  112.820  10.022  107.141  10.022  0.03   0.22   0.15  -0.04  2.715042       6.777570 
1 1 1 13  11 28 f 131.038 3.3264 127.720 40.600  40.600  162.835  12.313  182.879  12.313  0.08   0.07   -0.00 -0.00  -7.648178      6.652711 
1 1 1 13  11 29 o 200.930 3.1279 195.821 175.000 175.000 365.519  17.706  448.606  17.706  -1.80  0.16   -0.15 0.03   -20.67578      6.255715 
1 1 1 13  11 30 o 42.447  8.5639 36.093  0.0000  0.0000  19.090   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  11 31 o 90.434  3.5459 86.171  113.900 113.900 80.415   9.0676  84.758   9.0676  -0.05  0.10   0.03  0.04   -2.401146      7.091843 
1 1 1 13  11 32 f 86.076  5.6830 82.222  0.0000  0.0000  75.118   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  11 33 o 24.266  10.616 11.809  0.0000  0.0000  -1.1931  9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  11 34 o 164.528 6.0044 160.365 0.0000  0.0000  275.607  19.758  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  11 35 o 97.935  8.1380 95.355  0.0000  0.0000  99.791   15.940  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  11 36 o 91.145  8.6134 88.837  0.0000  0.0000  87.192   15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  11 37 o 49.113  16.181 41.916  0.0000  0.0000  28.730   18.421  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  11 38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  11 39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  12 0  o 165.150 1.7573 156.722 227.000 227.000 270.786  8.2085  275.082  8.2085  -0.10  -0.10  0.01  -0.12  -1.300400      3.514658 
1 1 1 13  12 1  o 100.046 1.8903 94.939  85.100  85.100  116.924  5.2974  84.710   5.2974  0.38   4.47   0.85  -0.15  16.09946       3.780661 
1 1 1 13  12 2  o 212.173 2.7920 205.731 74.800  74.800  462.494  16.751  439.539  16.751  0.37   1.37   0.91  -0.53  5.409561       5.584003 
1 1 1 13  12 3  o 72.968  1.8499 66.846  344.900 344.900 53.069   3.8179  53.499   3.8179  0.06   -0.02  -0.47 0.27   -0.2943192     3.699824 
1 1 1 13  12 4  o 230.894 3.0770 224.890 70.400  70.400  578.989  20.044  491.272  20.044  0.63   1.78   0.13  -0.11  18.99501       6.154053 
1 1 1 13  12 5  o 181.544 2.1778 177.070 210.100 210.100 350.104  11.167  310.350  11.167  -1.53  -0.89  -0.16 -0.28  10.94893       4.355621 
1 1 1 13  12 6  o 163.521 2.1934 157.941 309.900 309.900 290.831  10.118  245.493  10.118  2.44   -2.91  0.17  0.97   13.86299       4.386873 
1 1 1 13  12 7  o 263.227 2.9617 256.633 340.800 340.800 705.457  22.049  683.218  22.049  0.39   -0.14  -0.13 0.10   4.224396       5.923460 
1 1 1 13  12 8  o 112.263 2.1802 107.420 296.400 296.400 130.335  6.9200  122.078  6.9200  0.59   -1.18  1.01  1.34   3.677200       4.360431 
1 1 1 13  12 9  o 110.755 1.9824 102.566 334.000 334.000 129.141  6.2041  116.590  6.2041  0.67   -0.33  -0.13 0.17   5.666336       3.964888 
1 1 1 13  12 10 o 245.552 2.8325 239.301 32.700  32.700  581.995  19.662  626.856  19.662  1.04   0.67   -0.12 -0.27  -9.134659      5.665024 
1 1 1 13  12 11 o 139.222 2.0006 134.010 224.000 224.000 200.775  7.8745  187.413  7.8745  -0.43  -0.41  -0.01 -0.19  4.799072       4.001217 
1 1 1 13  12 12 o 120.849 1.9746 116.115 136.100 136.100 159.542  6.7291  133.436  6.7291  -3.19  3.07   -0.08 2.05   10.80070       3.949123 
1 1 1 13  12 13 o 104.361 2.7094 93.611  319.800 319.800 98.932   7.9699  119.835  7.9699  0.50   -0.42  -0.01 0.07   -10.01481      5.418764 
1 1 1 13  12 14 o 55.053  3.5001 41.041  101.200 101.200 37.702   5.3451  23.910   5.3451  -0.55  2.80   0.99  0.41   12.52627       7.000141 
1 1 1 13  12 15 f 224.380 2.7234 218.862 243.100 243.100 487.215  17.276  522.245  17.276  -0.58  -1.14  0.25  -0.34  -7.805832      5.446821 
1 1 1 13  12 16 o 37.719  3.4948 11.356  12.400  12.400  15.224   3.7225  13.363   3.7225  0.15   0.03   -0.07 -0.03  2.467232       6.989590 
1 1 1 13  12 17 o 45.306  2.7971 26.989  208.600 208.600 19.328   3.5793  21.858   3.5793  -0.18  -0.10  -0.05 -0.07  -2.791412      5.594265 
1 1 1 13  12 18 o 144.474 2.5310 140.484 283.300 283.300 229.219  10.308  189.942  10.308  0.92   -3.92  1.16  0.58   13.59305       5.062072 
1 1 1 13  12 19 o 162.204 4.5458 158.097 0.0000  0.0000  263.914  14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  12 20 o 118.157 3.1145 114.554 286.100 286.100 144.986  10.404  135.202  10.404  0.21   -0.72  0.50  0.32   4.140007       6.229004 
1 1 1 13  12 21 o 203.142 3.6598 197.934 260.000 260.000 456.242  20.951  374.586  20.951  -0.27  -1.55  0.14  -0.05  20.09822       7.319513 
1 1 1 13  12 22 o 149.640 3.7263 143.649 56.500  56.500  239.050  15.749  211.465  15.749  0.33   0.50   0.04  -0.10  9.216934       7.452570 
1 1 1 13  12 23 o 78.454  4.8752 72.721  132.900 132.900 67.720   10.786  56.696   10.786  -0.19  0.21   0.00  0.06   7.025917       9.750374 
1 1 1 13  12 24 o 144.671 3.7728 140.861 279.800 279.800 187.985  15.367  234.325  15.367  0.31   -1.81  0.30  0.11   -16.01570      7.545621 
1 1 1 13  12 25 o 244.463 3.7981 238.193 299.200 299.200 555.365  26.201  649.572  26.201  0.98   -1.75  0.14  0.23   -19.26822      7.596146 
1 1 1 13  12 26 o 263.546 3.9767 256.884 152.200 152.200 716.816  29.637  683.934  29.637  -0.27  0.14   -0.04 0.05   6.238373       7.953321 
1 1 1 13  12 27 o 78.706  3.7761 71.391  239.200 239.200 54.549   8.3517  70.870   8.3517  -0.22  -0.37  0.02  -0.04  -10.36868      7.552297 
1 1 1 13  12 28 f 126.723 2.8627 123.492 91.200  91.200  160.544  10.261  162.357  10.261  -0.00  0.04   0.05  0.00   -0.7155457     5.725445 
1 1 1 13  12 29 o 97.098  2.9251 93.915  331.800 331.800 101.796  8.0176  88.194   8.0176  0.78   -0.42  -0.17 0.25   7.003937       5.850185 
1 1 1 13  12 30 o 87.259  5.5513 83.871  0.0000  0.0000  77.122   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  12 31 o 76.934  7.0717 72.373  0.0000  0.0000  60.514   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  12 32 o 59.153  9.6412 55.139  0.0000  0.0000  36.604   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  12 33 o 79.463  7.9577 74.840  0.0000  0.0000  65.430   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  12 34 o 103.026 7.3190 100.416 0.0000  0.0000  109.670  15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  12 35 o 45.728  14.160 41.055  0.0000  0.0000  24.292   14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  12 36 o 137.706 7.6764 134.221 0.0000  0.0000  197.673  21.142  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  12 37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  12 38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  13 0  o 52.338  1.8471 42.453  123.400 123.400 37.177   2.6248  19.137   2.6248  -2.10  3.19   0.23  0.53   17.23397       3.694145 
1 1 1 13  13 1  f 88.863  1.7659 81.725  298.500 298.500 78.458   4.4383  79.604   4.4383  0.02   -0.04  0.03  0.05   -0.6444702     3.531790 
1 1 1 13  13 2  o 305.062 3.5580 297.255 331.700 331.700 901.794  30.687  966.222  30.687  0.89   -0.48  -0.11 0.16   -10.55972      7.116078 
1 1 1 13  13 3  o 250.653 3.4547 244.274 86.100  86.100  609.771  24.482  651.100  24.482  0.03   0.49   0.07  -0.01  -8.244263      6.909437 
1 1 1 13  13 4  o 184.858 2.6407 180.319 310.600 310.600 361.033  13.792  324.190  13.792  1.55   -1.81  0.14  0.87   9.965225       5.281485 
1 1 1 13  13 5  o 273.466 3.3073 266.798 296.400 296.400 759.672  25.580  740.487  25.580  0.26   -0.52  0.32  0.42   3.507751       6.614697 
1 1 1 13  13 6  o 78.681  2.1673 73.421  133.700 133.700 43.238   4.6292  84.090   4.6292  -7.17  7.51   0.09  2.08   -25.96049      4.334514 
1 1 1 13  13 7  o 157.836 2.0851 151.743 352.600 352.600 255.515  9.3062  243.393  9.3062  0.42   -0.05  -0.15 0.04   3.840042       4.170104 
1 1 1 13  13 8  o 69.412  1.8814 30.518  351.600 351.600 42.761   3.6748  54.024   3.6748  1.11   -0.16  -0.22 0.07   -8.113029      3.762726 
1 1 1 13  13 9  o 91.181  2.2592 82.466  94.800  94.800  86.953   5.8223  79.651   5.8223  -0.09  1.07   0.95  0.16   4.003998       4.518474 
1 1 1 13  13 10 o 145.845 2.1402 139.228 149.300 149.300 267.303  8.6381  164.839  8.6381  -15.05 8.93   -1.54 2.81   35.12749       4.280356 
1 1 1 13  13 11 o 96.924  1.9047 90.097  286.300 286.300 84.853   5.2019  103.704  5.2019  0.62   -2.13  0.53  0.34   -9.724670      3.809427 
1 1 1 13  13 12 o 192.019 2.4608 187.158 139.000 139.000 376.973  13.363  361.844  13.363  -0.53  0.46   -0.06 0.45   3.939331       4.921579 
1 1 1 13  13 13 o 195.900 2.6642 190.890 92.300  92.300  364.707  14.747  404.939  14.747  -0.03  0.71   0.07  0.01   -10.26837      5.328376 
1 1 1 13  13 14 o 56.247  2.1607 49.984  168.600 168.600 30.687   3.4361  32.691   3.4361  -0.52  0.10   -1.05 0.44   -1.781784      4.321330 
1 1 1 13  13 15 o 96.499  1.9675 92.228  273.200 273.200 103.895  5.3451  83.135   5.3451  0.12   -2.10  0.47  0.05   10.75653       3.934963 
1 1 1 13  13 16 o 220.036 4.2902 214.022 344.100 344.100 510.218  26.678  464.021  26.678  1.68   -0.48  -0.63 0.39   10.49757       8.580470 
1 1 1 13  13 17 o 155.837 2.3521 151.667 85.500  85.500  230.364  10.356  256.565  10.356  0.08   1.04   0.21  -0.03  -8.406387      4.704195 
1 1 1 13  13 18 o 147.664 3.0748 143.899 123.800 123.800 212.229  12.838  225.258  12.838  -0.16  0.24   0.03  0.07   -4.411606      6.149576 
1 1 1 13  13 19 o 138.283 3.6618 134.765 94.000  94.000  186.410  14.317  197.912  14.317  -0.01  0.15   0.03  0.00   -4.158707      7.323580 
1 1 1 13  13 20 o 93.119  3.8976 89.096  181.400 181.400 90.294   10.261  84.138   10.261  -0.27  -0.01  -0.17 -0.01  3.305656       7.795198 
1 1 1 13  13 21 o 270.993 7.8808 264.133 0.0000  0.0000  743.207  42.713  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  13 22 o 61.975  4.9087 53.913  320.800 320.800 25.723   8.1608  54.501   8.1608  1.37   -1.12  -0.04 0.20   -23.21708      9.817488 
1 1 1 13  13 23 o 122.186 2.9993 118.869 292.500 292.500 121.744  10.213  181.017  10.213  1.48   -3.56  0.34  0.34   -24.25535      5.998509 
1 1 1 13  13 24 o 60.727  5.0689 55.862  0.0000  0.0000  37.129   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  13 25 o 143.456 3.2708 139.856 89.500  89.500  212.993  13.267  201.205  13.267  0.00   0.32   0.12  -0.00  4.108521       6.541559 
1 1 1 13  13 26 o 66.147  5.5194 61.892  0.0000  0.0000  44.193   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  13 27 o 120.504 2.8996 117.312 327.300 327.300 163.789  9.8312  129.428  9.8312  1.66   -1.06  -0.15 0.33   14.25731       5.799199 
1 1 1 13  13 28 o 75.260  3.3322 72.459  105.300 105.300 41.902   6.8723  74.736   6.8723  -0.70  2.56   0.27  0.16   -21.81396      6.664321 
1 1 1 13  13 29 o 60.922  5.9928 52.982  0.0000  0.0000  37.702   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  13 30 o 32.108  11.908 25.361  0.0000  0.0000  9.1630   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  13 31 o 63.971  7.6095 61.023  0.0000  0.0000  42.188   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  13 32 o 53.127  11.379 48.838  0.0000  0.0000  31.450   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  13 33 o 32.471  12.920 26.564  0.0000  0.0000  7.9699   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  13 34 o 101.648 7.1365 98.554  0.0000  0.0000  106.902  14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  13 35 o 26.985  12.709 12.942  0.0000  0.0000  -14.2695 17.944  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  13 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  14 0  o 32.839  2.2617 24.361  301.300 301.300 16.894   1.9090  6.0610   1.9090  1.51   -2.48  0.19  0.37   16.49478       4.523480 
1 1 1 13  14 1  o 169.935 2.2744 164.333 346.300 346.300 297.273  10.929  281.286  10.929  0.80   -0.20  -0.37 0.19   4.704025       4.548836 
1 1 1 13  14 2  o 207.354 2.6536 202.065 164.500 164.500 418.636  15.558  443.261  15.558  -1.04  0.29   -0.44 0.26   -5.938065      5.307142 
1 1 1 13  14 3  o 158.882 2.3895 152.667 130.600 130.600 251.410  10.738  254.322  10.738  -0.08  0.10   0.04  0.27   -0.9161377     4.778986 
1 1 1 13  14 4  o 181.101 2.4410 176.072 171.600 171.600 327.244  12.504  329.869  12.504  -0.06  0.01   -0.10 0.03   -0.7246857     4.882088 
1 1 1 13  14 5  o 118.672 1.9775 113.729 305.800 305.800 135.441  6.6336  146.656  6.6336  0.31   -0.43  0.05  0.15   -4.725273      3.955006 
1 1 1 13  14 6  o 149.684 2.2663 145.863 154.200 154.200 229.935  9.5925  218.910  9.5925  -0.21  0.10   -0.03 0.04   3.682510       4.532557 
1 1 1 13  14 7  o 230.350 3.0925 224.151 111.500 111.500 578.989  20.092  487.167  20.092  -1.85  4.70   0.84  0.78   19.93077       6.184939 
1 1 1 13  14 8  o 257.934 3.2252 251.466 349.500 349.500 658.258  23.528  676.441  23.528  0.41   -0.08  -0.24 0.09   -3.524689      6.450478 
1 1 1 13  14 9  o 268.826 3.2619 261.917 307.900 307.900 682.311  24.769  768.835  24.769  1.25   -1.61  0.07  0.30   -16.09293      6.523831 
1 1 1 13  14 10 o 49.699  2.5256 38.301  4.0000  4.0000  19.519   3.4839  30.591   3.4839  1.42   0.10   -0.24 -0.03  -11.13894      5.051175 
1 1 1 13  14 11 o 166.605 2.3164 161.964 275.300 275.300 318.797  10.833  240.004  10.833  0.52   -5.60  0.76  0.14   23.64650       4.632808 
1 1 1 13  14 12 o 171.414 2.5400 167.112 199.000 199.000 288.635  12.313  300.232  12.313  -0.25  -0.09  -0.07 -0.06  -3.382721      5.079954 
1 1 1 13  14 13 o 223.214 2.6786 216.839 125.200 125.200 435.148  16.799  568.060  16.799  -5.39  7.66   0.52  1.45   -29.77222      5.357267 
1 1 1 13  14 14 o 142.503 2.3444 137.997 198.600 198.600 202.923  9.4494  203.925  9.4494  -0.08  -0.03  -0.68 -0.52  -0.3516388     4.688850 
1 1 1 13  14 15 o 144.894 2.1998 141.089 347.000 347.000 234.659  8.9721  187.222  8.9721  2.42   -0.56  -0.31 0.15   16.36980       4.399560 
1 1 1 13  14 16 o 153.433 2.9509 149.312 166.500 166.500 222.728  12.790  249.979  12.790  -0.37  0.09   -0.03 0.02   -8.880234      5.901791 
1 1 1 13  14 17 o 63.583  3.1029 58.040  131.300 131.300 59.846   5.2019  25.007   5.2019  -2.07  2.35   0.03  0.26   27.39619       6.205832 
1 1 1 13  14 18 o 177.414 3.3495 172.739 27.900  27.900  262.387  16.608  374.825  16.608  4.32   2.28   -0.29 -0.42  -31.68800      6.699096 
1 1 1 13  14 19 o 194.298 3.6889 189.228 333.400 333.400 331.301  20.140  431.330  20.140  3.38   -1.69  -0.31 0.41   -25.74133      7.377818 
1 1 1 13  14 20 o 35.406  10.732 20.669  0.0000  0.0000  12.981   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  14 21 o 40.424  9.5300 34.937  0.0000  0.0000  17.372   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  14 22 o 127.654 3.1360 124.237 57.300  57.300  172.761  11.311  155.151  11.311  0.39   0.61   0.09  -0.20  6.897636       6.272091 
1 1 1 13  14 23 o 148.024 3.0691 144.242 194.700 194.700 188.796  12.742  254.322  12.742  -1.77  -0.46  -0.12 -0.07  -22.13329      6.138271 
1 1 1 13  14 24 o 108.328 3.4378 104.367 182.100 182.100 101.986  10.452  135.823  10.452  -1.60  -0.06  -0.23 -0.02  -15.61759      6.875666 
1 1 1 13  14 25 o 95.121  3.7186 92.520  138.900 138.900 65.191   9.6403  121.983  9.6403  -1.58  1.37   -0.02 0.12   -29.85234      7.437166 
1 1 1 13  14 26 o 123.377 2.7338 120.279 105.200 105.200 136.968  9.4971  170.279  9.4971  -0.50  1.83   0.30  0.18   -13.49984      5.467545 
1 1 1 13  14 27 o 31.258  9.0815 27.168  0.0000  0.0000  10.356   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  14 28 o 33.053  9.1516 26.802  0.0000  0.0000  11.740   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  14 29 o 145.622 4.3915 141.934 0.0000  0.0000  214.233  12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  14 30 o 88.548  6.7640 85.289  0.0000  0.0000  80.606   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  14 31 o 68.337  11.348 64.494  0.0000  0.0000  50.683   15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  14 32 o 38.034  14.381 32.630  0.0000  0.0000  14.031   14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  14 33 o 65.432  12.858 62.126  0.0000  0.0000  49.347   16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  14 34 o 109.121 9.5342 105.942 0.0000  0.0000  127.614  20.808  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  14 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  15 0  o 180.946 2.1079 176.373 209.500 209.500 319.990  10.786  335.787  10.786  -0.63  -0.35  -0.18 -0.30  -4.365021      4.215772 
1 1 1 13  15 1  o 236.633 2.7301 230.504 59.700  59.700  605.714  18.231  518.331  18.231  1.82   3.11   0.30  -0.52  18.46379       5.460125 
1 1 1 13  15 2  o 125.594 2.4293 118.075 295.700 295.700 141.072  8.5903  175.911  8.5903  1.35   -2.81  0.45  0.56   -13.86948      4.858607 
1 1 1 13  15 3  o 159.628 2.4861 154.826 130.000 130.000 267.493  11.215  243.345  11.215  -0.91  1.08   0.09  0.50   7.563950       4.972176 
1 1 1 13  15 4  o 103.462 1.8437 96.304  336.000 336.000 103.323  5.3928  111.054  5.3928  0.38   -0.17  -0.10 0.11   -3.736290      3.687492 
1 1 1 13  15 5  o 105.329 2.4391 98.611  202.900 202.900 118.738  7.2541  103.800  7.2541  -1.16  -0.49  -0.32 -0.32  7.090973       4.878183 
1 1 1 13  15 6  o 55.570  1.8553 50.596  266.200 266.200 33.025   2.9112  28.873   2.9112  -0.04  -0.64  0.34  -0.05  3.735802       3.710614 
1 1 1 13  15 7  o 279.413 3.4982 272.382 80.300  80.300  755.090  27.632  813.075  27.632  0.16   0.92   0.16  -0.05  -10.37619      6.996484 
1 1 1 13  15 8  o 90.630  1.9207 84.339  222.100 222.100 87.717   4.9156  76.931   4.9156  -0.57  -0.52  -0.02 -0.20  5.950348       3.841393 
1 1 1 13  15 9  o 80.642  2.2246 74.897  171.200 171.200 59.416   5.0588  71.109   5.0588  -1.21  0.19   -0.36 0.11   -7.249603      4.449242 
1 1 1 13  15 10 o 217.920 3.0277 212.357 323.500 323.500 468.651  18.660  484.018  18.660  0.20   -0.15  -0.03 0.10   -3.525864      6.055421 
1 1 1 13  15 11 o 203.457 2.6198 198.232 2.7000  2.7000  451.708  15.033  379.741  15.033  3.39   0.16   -0.63 -0.06  17.68623       5.239515 
1 1 1 13  15 12 o 178.273 2.4987 173.815 207.400 207.400 317.604  12.599  319.465  12.599  -0.04  -0.02  -0.08 -0.12  -0.5220184     4.997388 
1 1 1 13  15 13 o 175.557 2.5182 171.130 163.500 163.500 306.436  12.504  311.400  12.504  -0.07  0.02   -0.04 0.02   -1.413574      5.036350 
1 1 1 13  15 14 o 153.458 2.4520 149.656 355.600 355.600 237.809  10.642  234.277  10.642  0.14   -0.01  -0.24 0.04   1.150665       4.903950 
1 1 1 13  15 15 o 49.245  3.3032 45.944  355.800 355.800 16.560   4.3906  33.645   4.3906  2.91   -0.21  -0.60 0.09   -17.34713      6.606443 
1 1 1 13  15 16 o 104.374 3.4818 99.477  29.600  29.600  95.734   10.213  124.226  10.213  0.36   0.20   -0.01 -0.02  -13.64862      6.963535 
1 1 1 13  15 17 o 54.925  3.5190 47.052  0.0000  0.0000  30.257   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  15 18 o 138.107 3.6815 134.397 8.3000  8.3000  171.902  14.317  213.374  14.317  1.03   0.15   -0.11 -0.03  -15.01451      7.362982 
1 1 1 13  15 19 o 59.978  3.2624 53.791  0.0000  0.0000  36.079   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  15 20 o 144.281 2.9504 139.949 194.100 194.100 197.912  12.026  220.915  12.026  -0.14  -0.04  -0.01 -0.00  -7.971573      5.900782 
1 1 1 13  15 21 o 58.371  3.6673 49.911  359.800 359.800 43.286   5.9178  26.487   5.9178  2.02   -0.01  -0.47 0.00   14.38978       7.334518 
1 1 1 13  15 22 o 74.978  3.4091 70.927  195.100 195.100 51.590   7.2063  62.041   7.2063  -0.49  -0.13  -0.10 -0.06  -6.969765      6.818263 
1 1 1 13  15 23 o 59.448  4.9773 56.595  0.0000  0.0000  35.698   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  15 24 o 79.543  4.6198 77.055  0.0000  0.0000  63.855   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  15 25 o 129.993 3.0421 126.705 227.000 227.000 181.590  11.167  159.685  11.167  -0.43  -0.46  0.01  -0.10  8.425575       6.084172 
1 1 1 13  15 26 o 105.298 3.3380 102.248 222.600 222.600 119.167  9.9266  105.232  9.9266  -0.41  -0.38  -0.01 -0.14  6.617172       6.675923 
1 1 1 13  15 27 o 59.963  5.8498 56.642  0.0000  0.0000  36.652   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  15 28 o 81.294  6.8686 79.235  0.0000  0.0000  68.007   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  15 29 o 26.951  11.097 18.277  0.0000  0.0000  3.6270   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  15 30 o 75.772  10.518 72.724  0.0000  0.0000  61.707   15.940  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  15 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  15 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  15 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  16 0  o 176.543 2.2869 171.958 102.100 102.100 350.533  11.358  276.179  11.358  -0.55  2.54   0.22  0.10   21.05838       4.573705 
1 1 1 13  16 1  o 239.518 3.0530 233.479 276.700 276.700 523.772  20.617  629.862  20.617  0.18   -1.52  0.09  0.02   -22.14671      6.106065 
1 1 1 13  16 2  o 198.435 3.1008 193.355 213.800 213.800 439.921  17.324  352.729  17.324  -1.48  -0.99  -0.05 -0.12  21.96994       6.201677 
1 1 1 13  16 3  o 286.001 3.4576 278.531 262.800 262.800 836.937  27.966  806.251  27.966  -0.12  -0.95  0.69  -0.18  5.364746       6.915273 
1 1 1 13  16 4  f 168.209 2.3689 163.589 72.100  72.100  271.646  11.263  295.651  11.263  0.48   1.50   0.63  -0.45  -7.135529      4.737810 
1 1 1 13  16 5  o 175.538 2.3454 171.033 97.500  97.500  308.441  11.645  309.061  11.645  -0.00  0.03   0.43  0.11   -0.1767120     4.690737 
1 1 1 13  16 6  o 175.296 2.3969 170.798 280.500 280.500 311.829  11.883  304.050  11.883  0.04   -0.22  0.16  0.06   2.218811       4.793752 
1 1 1 13  16 7  o 208.581 2.8892 203.517 64.700  64.700  451.661  17.038  421.404  17.038  0.53   1.13   0.35  -0.43  7.253098       5.778476 
1 1 1 13  16 8  o 176.411 2.5170 171.898 240.000 240.000 299.516  12.551  324.667  12.551  -0.32  -0.55  0.07  -0.11  -7.128433      5.034074 
1 1 1 13  16 9  o 69.341  2.0965 61.078  258.200 258.200 44.861   4.1043  51.590   4.1043  -0.22  -1.07  0.69  -0.30  -4.852196      4.193052 
1 1 1 13  16 10 o 73.093  2.4492 67.659  270.600 270.600 50.922   5.0588  56.267   5.0588  0.00   -0.36  0.16  0.00   -3.656357      4.898451 
1 1 1 13  16 11 o 201.783 2.8469 196.589 61.200  61.200  384.608  16.226  433.335  16.226  0.54   0.98   0.08  -0.13  -12.07393      5.693779 
1 1 1 13  16 12 o 25.386  3.9766 8.7010  97.200  97.200  11.836   3.1498  1.5272   3.1498  -0.07  0.54   0.02  0.01   17.86745       7.953102 
1 1 1 13  16 13 o 80.438  2.1358 77.180  249.900 249.900 79.795   4.7724  51.447   4.7724  -1.45  -3.95  0.64  -0.55  17.62102       4.271603 
1 1 1 13  16 14 o 41.796  3.3752 15.660  49.900  49.900  20.092   3.9611  15.224   3.9611  0.12   0.14   0.00  -0.02  5.823296       6.750343 
1 1 1 13  16 15 o 54.358  3.2923 42.098  0.0000  0.0000  29.637   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  16 16 o 79.377  4.1107 76.270  110.100 110.100 59.130   9.2107  68.293   9.2107  -0.02  0.07   0.00  0.00   -5.771805      8.221368 
1 1 1 13  16 17 o 44.625  3.5826 37.487  0.0000  0.0000  19.996   3.1975  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  16 18 o 40.040  3.9206 35.377  71.300  71.300  13.554   4.3906  19.090   4.3906  0.10   0.31   0.04  -0.03  -6.913086      7.841115 
1 1 1 13  16 19 o 167.653 3.3656 163.341 234.600 234.600 245.779  15.844  323.808  15.844  -1.05  -1.48  0.04  -0.12  -23.27100      6.731169 
1 1 1 13  16 20 o 188.221 3.7780 183.453 0.0000  0.0000  356.356  14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  16 21 o 115.038 3.6903 112.139 4.0000  4.0000  164.791  11.788  106.138  11.788  1.73   0.12   -0.10 -0.01  25.49287       7.380635 
1 1 1 13  16 22 o 69.817  3.9988 66.428  0.0000  0.0000  49.108   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  16 23 o 51.690  6.3244 42.115  0.0000  0.0000  27.250   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  16 24 o 68.295  4.7518 64.844  0.0000  0.0000  47.199   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  16 25 o 22.813  9.2074 11.168  0.0000  0.0000  2.8157   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  16 26 o 62.229  7.9758 57.321  0.0000  0.0000  40.279   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  16 27 o 114.602 7.5999 111.700 0.0000  0.0000  136.539  17.419  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  16 28 o 58.417  9.6401 54.225  0.0000  0.0000  36.318   11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  16 29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  16 30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  16 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  17 0  f 118.989 2.1229 115.811 275.800 275.800 174.766  7.0154  112.390  7.0154  0.60   -5.94  0.75  0.15   26.21066       4.245739 
1 1 1 13  17 1  o 175.274 2.6146 170.777 305.700 305.700 332.160  12.933  285.056  12.933  1.20   -1.67  0.13  0.38   13.43719       5.229171 
1 1 1 13  17 2  o 79.826  2.1793 74.982  242.400 242.400 67.196   4.9156  60.610   4.9156  -0.33  -0.63  0.25  -0.36  4.125191       4.358642 
1 1 1 13  17 3  f 126.371 2.1407 122.843 237.400 237.400 172.141  7.6359  148.374  7.6359  -0.31  -0.49  0.02  -0.05  9.403458       4.281495 
1 1 1 13  17 4  o 146.017 2.1616 142.328 80.400  80.400  220.199  8.9244  207.266  8.9244  0.03   0.17   0.02  -0.01  4.428665       4.323243 
1 1 1 13  17 5  o 150.137 2.2589 146.427 0.0000  0.0000  225.973  9.5925  225.973  9.5925  -0.00  0.00   0.01  0.19   0.000000       4.517827 
1 1 1 13  17 6  o 133.890 2.3847 130.475 69.200  69.200  190.037  9.0199  169.802  9.0199  0.44   1.17   0.33  -0.29  7.556610       4.769311 
1 1 1 13  17 7  o 107.150 2.1273 103.991 109.400 109.400 120.026  6.4428  110.243  6.4428  -0.17  0.49   0.15  0.12   4.565285       4.254598 
1 1 1 13  17 8  o 63.994  1.9517 48.823  293.900 293.900 39.945   3.5316  42.140   3.5316  0.11   -0.24  0.23  0.25   -1.715267      3.903331 
1 1 1 13  17 9  o 52.678  2.4766 45.486  159.600 159.600 25.007   3.6748  30.830   3.6748  -0.25  0.09   -0.03 0.03   -5.526382      4.953137 
1 1 1 13  17 10 o 30.321  3.5461 24.252  184.400 184.400 11.788   2.9112  7.3018   2.9112  -0.50  -0.04  -0.09 -0.01  7.850386       7.092152 
1 1 1 13  17 11 o 137.671 2.5248 133.931 132.500 132.500 189.656  9.8312  190.849  9.8312  -0.05  0.06   0.04  0.50   -0.4333038     5.049508 
1 1 1 13  17 12 o 55.912  3.8192 48.536  120.100 120.100 28.253   6.0132  35.029   6.0132  -0.20  0.34   0.05  0.09   -6.060303      7.638459 
1 1 1 13  17 13 o 110.053 3.5571 107.304 302.400 302.400 123.224  11.072  121.124  11.072  0.03   -0.05  0.04  0.08   0.9540253      7.114112 
1 1 1 13  17 14 o 59.357  4.2211 56.102  0.0000  0.0000  35.459   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  17 15 o 62.974  3.5619 57.394  0.0000  0.0000  39.850   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  17 16 o 109.584 3.5803 106.808 128.400 128.400 130.859  11.072  112.199  11.072  -0.09  0.12   0.00  0.01   8.514107       7.160581 
1 1 1 13  17 17 o 230.170 4.5097 224.343 0.0000  0.0000  534.414  20.760  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  17 18 o 91.495  2.7384 85.796  0.0000  0.0000  83.994   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  17 19 o 30.911  4.2457 20.510  0.0000  0.0000  9.6403   2.6248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  17 20 o 45.169  8.5520 41.773  0.0000  0.0000  21.762   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  17 21 o 67.074  6.2613 63.141  0.0000  0.0000  45.958   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  17 22 o 35.185  9.4345 11.941  0.0000  0.0000  13.506   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  17 23 o 98.749  3.8180 96.250  0.0000  0.0000  98.407   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  17 24 o 39.517  10.104 28.521  0.0000  0.0000  17.324   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  17 25 o 87.773  5.6275 84.780  0.0000  0.0000  78.697   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  17 26 o 57.497  9.1719 54.902  0.0000  0.0000  35.173   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  17 27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  17 28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  18 0  o 164.212 2.5357 160.061 258.400 258.400 296.033  11.740  246.590  11.740  -0.12  -0.59  0.02  -0.01  15.05440       5.071343 
1 1 1 13  18 1  o 104.680 2.4988 101.454 299.700 299.700 107.665  7.3972  112.390  7.3972  0.07   -0.12  0.03  0.05   -2.256721      4.997652 
1 1 1 13  18 2  o 111.670 2.2441 108.538 324.800 324.800 113.345  7.0632  137.445  7.0632  1.88   -1.33  -0.23 0.66   -10.79106      4.488186 
1 1 1 13  18 3  o 156.662 2.3160 152.714 198.700 198.700 251.792  10.261  240.863  10.261  -0.34  -0.12  -0.14 -0.10  3.488022       4.632098 
1 1 1 13  18 4  o 210.054 2.8832 204.720 145.700 145.700 481.154  17.085  407.754  17.085  -2.22  1.51   -0.16 0.41   17.47159       5.766356 
1 1 1 13  18 5  o 96.106  2.2688 93.220  327.800 327.800 86.476   6.1564  99.123   6.1564  0.02   -0.01  -0.00 0.00   -6.579674      4.537605 
1 1 1 13  18 6  o 78.483  2.0033 72.407  49.800  49.800  66.289   4.4383  57.412   4.4383  0.14   0.16   0.00  -0.02  5.655151       4.006594 
1 1 1 13  18 7  o 68.860  2.3071 63.098  38.200  38.200  60.085   4.3906  36.557   4.3906  2.33   1.84   -0.11 -0.46  17.08402       4.614208 
1 1 1 13  18 8  f 144.001 2.7654 140.461 158.900 158.900 205.882  11.263  211.227  11.263  -0.22  0.09   -0.22 0.20   -1.855911      5.530887 
1 1 1 13  18 9  o 115.067 2.0970 112.047 10.300  10.300  134.677  6.8245  131.050  6.8245  0.20   0.04   -0.24 -0.09  1.576042       4.194078 
1 1 1 13  18 10 f 115.868 2.7802 112.936 0.0000  0.0000  134.677  6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  18 11 o 67.724  3.6587 63.608  251.100 251.100 52.258   6.9677  40.852   6.9677  -0.26  -0.76  0.17  -0.13  8.420975       7.317317 
1 1 1 13  18 12 o 55.422  2.9277 51.747  0.0000  0.0000  30.830   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  18 13 o 91.490  2.7907 87.733  0.0000  0.0000  83.994   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  18 14 o 27.884  7.5264 20.856  0.0000  0.0000  8.2563   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  18 15 o 23.033  8.1277 6.0593  0.0000  0.0000  4.8679   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  18 16 o 64.680  4.1319 61.189  0.0000  0.0000  42.188   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  18 17 o 20.011  7.9382 10.249  0.0000  0.0000  2.3862   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  18 18 o 37.331  7.5509 32.064  0.0000  0.0000  14.890   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  18 19 o 91.025  4.2992 88.200  0.0000  0.0000  83.803   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  18 20 o 25.760  8.3132 6.4088  0.0000  0.0000  6.8245   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  18 21 o 34.114  8.7117 25.229  0.0000  0.0000  12.695   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  18 22 o 28.264  11.511 23.207  0.0000  0.0000  4.6770   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  18 23 o 37.339  11.947 32.624  0.0000  0.0000  15.558   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  18 24 o 155.812 5.3448 151.866 0.0000  0.0000  248.261  16.656  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  18 25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  18 26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  19 0  o 66.594  2.5074 62.569  189.400 189.400 55.408   4.6292  34.934   4.6292  -3.76  -0.62  -0.83 -0.28  15.37199       5.014838 
1 1 1 13  19 1  o 80.888  1.9400 76.844  148.300 148.300 66.336   4.4383  64.952   4.4383  -0.06  0.04   -0.04 0.08   0.8554993      3.880077 
1 1 1 13  19 2  o 97.582  1.9897 94.386  358.700 358.700 91.726   5.4883  99.457   5.4883  0.96   -0.02  -0.70 0.03   -3.961418      3.979396 
1 1 1 13  19 3  o 51.774  2.5175 48.206  250.600 250.600 24.530   3.6748  29.493   3.6748  -0.05  -0.14  0.01  -0.01  -4.793198      5.034935 
1 1 1 13  19 4  o 49.436  2.3925 45.637  200.100 200.100 19.805   3.2930  29.828   3.2930  -1.71  -0.63  -0.34 -0.29  -10.13643      4.785079 
1 1 1 13  19 5  o 31.252  3.3199 14.116  192.900 192.900 7.3495   2.7680  13.076   2.7680  -0.97  -0.22  -0.18 -0.09  -9.577642      6.639867 
1 1 1 13  19 6  o 133.361 2.2908 129.980 11.400  11.400  225.067  8.4472  137.684  8.4472  11.24  2.26   -1.49 -0.63  32.76177       4.581644 
1 1 1 13  19 7  f 81.527  2.4065 78.424  344.600 344.600 94.732   5.2496  43.763   5.2496  2.44   -0.67  -0.08 0.05   31.25904       4.812953 
1 1 1 13  19 8  o 32.424  7.4396 13.574  0.0000  0.0000  11.215   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  19 9  o 112.240 4.0394 109.398 0.0000  0.0000  126.994  9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  19 10 o 99.606  3.2820 96.547  0.0000  0.0000  99.743   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  19 11 o 22.927  10.795 11.013  0.0000  0.0000  -12.5992 12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  19 12 o 74.073  8.2468 68.048  0.0000  0.0000  57.030   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  19 13 o 56.518  10.525 53.244  0.0000  0.0000  34.982   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  19 14 o 20.494  10.075 15.062  0.0000  0.0000  -26.2005 14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  19 15 o 71.351  11.237 68.078  0.0000  0.0000  55.026   16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  19 16 o 44.924  14.153 40.712  0.0000  0.0000  23.337   14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  19 17 o 36.731  14.357 33.071  0.0000  0.0000  11.883   15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  19 18 f 37.600  14.908 32.649  0.0000  0.0000  12.170   16.656  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  19 19 o 56.087  8.3387 50.617  0.0000  0.0000  33.121   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  19 20 o 30.091  11.903 17.350  0.0000  0.0000  7.0632   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  19 21 o 57.139  7.3082 52.939  0.0000  0.0000  34.027   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  19 22 o 59.101  11.068 51.901  0.0000  0.0000  39.372   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  20 0  o 83.928  3.8383 79.160  0.0000  0.0000  71.061   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  20 1  o 85.611  4.3203 82.732  0.0000  0.0000  74.115   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  20 2  o 77.924  3.0722 75.230  68.300  68.300  69.486   6.7291  53.833   6.7291  0.64   1.61   0.38  -0.36  10.04405       6.144367 
1 1 1 13  20 3  o 73.324  4.4259 69.782  0.0000  0.0000  54.405   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  20 4  o 79.057  4.3766 76.007  0.0000  0.0000  63.234   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  20 5  o 101.515 3.6434 98.944  0.0000  0.0000  103.895  7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  20 6  o 33.867  10.215 28.792  0.0000  0.0000  12.408   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  20 7  o 62.770  6.1204 59.531  0.0000  0.0000  40.327   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  20 8  o 26.015  11.688 19.791  0.0000  0.0000  -3.7225  12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  20 9  o 74.251  9.3840 70.790  0.0000  0.0000  58.414   13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  20 10 o 123.609 7.6446 120.479 0.0000  0.0000  158.921  18.899  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  20 11 o 34.209  13.167 26.907  0.0000  0.0000  10.308   12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  20 12 o 82.900  9.0958 78.620  0.0000  0.0000  72.588   15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  20 13 o 120.862 8.3317 117.803 0.0000  0.0000  153.290  20.140  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  20 14 o 128.556 8.2970 125.301 0.0000  0.0000  174.002  21.333  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  20 15 o 77.080  10.154 73.166  0.0000  0.0000  64.284   15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  20 16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 13  20 17 o 63.220  7.7753 58.267  0.0000  0.0000  41.902   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  20 18 o 73.567  6.4547 68.598  0.0000  0.0000  56.028   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  21 0  o 94.803  7.0728 92.189  0.0000  0.0000  93.062   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  21 1  o 58.973  9.0232 55.243  0.0000  0.0000  36.795   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  21 2  o 123.061 7.4459 119.945 0.0000  0.0000  157.490  18.326  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  21 3  f 26.046  8.4375 16.061  0.0000  0.0000  7.0154   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  21 4  o 25.756  11.457 21.869  0.0000  0.0000  -2.1953  11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  21 5  o 85.272  8.1712 82.818  0.0000  0.0000  76.454   13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  21 6  o 31.436  12.430 26.006  0.0000  0.0000  7.9222   11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  21 7  o 31.979  13.528 27.770  0.0000  0.0000  4.8201   14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  21 8  o 65.638  10.252 61.860  0.0000  0.0000  46.674   13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  21 9  o 151.887 7.5253 148.040 0.0000  0.0000  241.007  22.860  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  21 10 o 90.095  9.0845 84.814  0.0000  0.0000  86.476   16.369  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  21 11 o 113.188 8.8122 110.155 0.0000  0.0000  136.157  19.949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 13  21 12 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  0  0  o 95.026  4.0843 56.447  0.0000  0.0000  90.819   7.7313  90.819   7.7313  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  1  o 75.601  5.7798 64.703  0.0000  0.0000  58.176   8.6381  58.176   8.6381  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  2  o 332.065 9.0332 332.065 0.0000  0.0000  1106.29  59.894  1106.29  59.894  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  3  o 427.267 11.209 427.267 0.0000  0.0000  1832.37  95.639  1832.37  95.639  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  4  o 251.474 6.9576 251.434 0.0000  0.0000  634.253  34.934  634.253  34.934  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  5  o 446.615 11.370 446.615 0.0000  0.0000  2002.03  101.414 2002.03  101.414 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  6  o 225.581 9.9319 225.581 0.0000  0.0000  512.509  44.622  512.509  44.622  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  7  o 344.195 9.8275 344.169 0.0000  0.0000  1189.19  67.530  1189.19  67.530  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  8  o 327.331 7.2248 327.331 0.0000  0.0000  1073.79  47.247  1073.79  47.247  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  9  o 618.377 12.684 618.377 0.0000  0.0000  3837.11  156.726 3837.11  156.726 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  10 o 815.299 16.598 815.299 0.0000  0.0000  6680.70  270.405 6680.70  270.405 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  11 o 588.598 12.275 588.598 0.0000  0.0000  3476.79  144.365 3476.79  144.365 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  12 o 241.962 5.7468 241.962 0.0000  0.0000  586.768  27.775  586.768  27.775  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  13 o 381.517 8.6599 381.517 0.0000  0.0000  1459.78  66.002  1459.78  66.002  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  14 o 674.291 14.159 674.291 0.0000  0.0000  4571.20  190.753 4571.20  190.753 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  15 o 131.118 4.8554 125.086 0.0000  0.0000  172.713  12.695  172.713  12.695  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  16 o 150.466 4.2098 150.246 0.0000  0.0000  227.023  12.647  227.023  12.647  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  17 o 111.370 3.8021 109.856 0.0000  0.0000  124.512  8.4472  124.512  8.4472  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  18 o 176.294 4.5410 171.067 0.0000  0.0000  311.591  15.988  311.591  15.988  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  19 o 15.096  9.2362 2.2669  0.0000  0.0000  2.0999   5.2019  2.0999   5.2019  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  20 f 244.089 5.1374 244.089 0.0000  0.0000  597.171  25.055  597.171  25.055  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  21 o 38.851  7.1264 8.9428  0.0000  0.0000  16.465   5.0110  16.465   5.0110  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  22 o 243.009 5.2983 243.009 0.0000  0.0000  592.113  25.723  592.113  25.723  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  23 o 153.911 4.1462 153.863 0.0000  0.0000  237.618  12.742  237.618  12.742  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  24 o 160.598 4.3755 160.598 0.0000  0.0000  258.760  14.031  258.760  14.031  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  25 o 101.693 4.0025 94.841  0.0000  0.0000  103.991  8.1131  103.991  8.1131  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  26 o 183.668 6.3174 183.668 0.0000  0.0000  339.414  23.146  339.414  23.146  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  27 o 48.878  16.882 6.0733  0.0000  0.0000  31.498   14.842  31.498   14.842  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  28 f 12.533  9.0647 3.7339  0.0000  0.0000  -16.2262 10.499  -16.2262 10.499  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  29 o 14.893  10.661 6.4056  0.0000  0.0000  -16.6080 13.172  -16.6080 13.172  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  30 o 125.555 8.4594 125.463 0.0000  0.0000  160.592  21.046  160.592  21.046  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  31 f 85.595  9.0739 81.911  0.0000  0.0000  76.168   15.224  76.168   15.224  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  32 o 19.372  13.658 3.1429  0.0000  0.0000  -18.5169 19.471  -18.5169 19.471  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  33 o 135.518 17.009 135.518 0.0000  0.0000  190.419  46.626  190.419  46.626  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  34 o 290.061 7.4229 290.061 0.0000  0.0000  847.771  42.999  847.771  42.999  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  35 o 111.556 7.2717 111.556 0.0000  0.0000  126.803  16.083  126.803  16.083  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  36 o 87.750  7.9831 87.750  0.0000  0.0000  79.556   13.792  79.556   13.792  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  37 o 34.575  18.421 32.798  0.0000  0.0000  18.517   17.085  18.517   17.085  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  38 o 24.483  16.043 3.4895  0.0000  0.0000  0.2386   18.851  0.2386   18.851  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  39 o 22.025  14.454 6.9339  0.0000  0.0000  -0.0954  15.367  -0.0954  15.367  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 14  0  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  0  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  0  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  0  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  0  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  1  0  o 339.664 4.7472 330.918 92.500  92.500  1204.60  45.576  1106.58  45.576  -0.04  0.85   0.12  0.01   14.42975       9.494471 
1 1 1 14  1  1  o 304.176 4.3572 297.491 41.000  41.000  964.360  37.463  888.718  37.463  1.64   1.43   -0.13 -0.93  12.43399       8.714428 
1 1 1 14  1  2  o 356.924 4.5703 346.014 81.100  81.100  1335.51  46.101  1216.58  46.101  0.28   1.80   0.37  -0.12  16.66016       9.140678 
1 1 1 14  1  3  o 525.416 6.7054 512.055 207.600 207.600 2667.78  99.600  2868.50  99.600  -0.60  -0.32  -0.04 -0.06  -19.10175      13.41088 
1 1 1 14  1  4  o 223.869 3.1356 194.940 132.900 132.900 507.927  19.853  494.994  19.853  -0.20  0.21   0.02  0.24   2.888565       6.271173 
1 1 1 14  1  5  o 691.091 8.7163 673.562 66.100  66.100  4762.62  170.375 4829.39  170.375 0.07   0.16   0.08  -0.09  -4.830505      17.43264 
1 1 1 14  1  6  o 108.688 3.1248 90.793  201.400 201.400 125.610  9.5925  111.006  9.5925  -0.66  -0.26  -0.19 -0.17  6.718102       6.249689 
1 1 1 14  1  7  o 381.978 5.0017 373.208 118.200 118.200 1422.94  54.024  1499.78  54.024  -0.69  1.28   0.45  0.67   -10.05762      10.00331 
1 1 1 14  1  8  o 308.679 4.4037 300.476 56.300  56.300  910.957  38.418  997.720  38.418  0.53   0.79   0.06  -0.14  -14.05383      8.807431 
1 1 1 14  1  9  o 134.606 2.0138 124.539 327.600 327.600 212.515  7.5881  152.431  7.5881  6.87   -4.36  -1.00 2.12   22.31866       4.027513 
1 1 1 14  1  10 o 252.171 2.9980 244.051 21.500  21.500  624.040  21.380  648.523  21.380  0.46   0.18   -0.17 -0.16  -4.854340      5.996058 
1 1 1 14  1  11 o 241.128 2.8130 227.224 280.600 280.600 578.941  19.185  584.477  19.185  0.00   -0.01  0.00  0.00   -1.147964      5.626076 
1 1 1 14  1  12 o 309.173 3.5915 294.344 328.100 328.100 938.733  31.402  974.860  31.402  0.38   -0.24  -0.07 0.14   -5.842560      7.182983 
1 1 1 14  1  13 o 469.801 5.0440 458.248 145.500 145.500 2274.20  67.005  2149.25  67.005  -1.78  1.22   -0.37 0.96   13.29727       10.08803 
1 1 1 14  1  14 o 294.941 3.4041 286.988 213.500 213.500 812.216  28.348  931.288  28.348  -2.52  -1.66  -0.22 -0.52  -20.18567      6.808271 
1 1 1 14  1  15 o 465.668 4.9549 453.651 307.100 307.100 2024.84  65.143  2326.60  65.143  2.55   -3.38  0.18  0.63   -32.40079      9.909867 
1 1 1 14  1  16 o 218.301 2.7568 212.718 184.000 184.000 443.786  16.990  511.173  16.990  -4.06  -0.29  -1.46 -0.21  -15.43430      5.513559 
1 1 1 14  1  17 o 508.204 4.6781 495.319 37.200  37.200  2606.83  67.243  2570.75  67.243  0.10   0.08   -0.01 -0.04  3.549683       9.356288 
1 1 1 14  1  18 o 324.154 3.2586 315.580 292.300 292.300 1061.77  29.875  1042.29  29.875  0.18   -0.43  0.31  0.31   3.003448       6.517173 
1 1 1 14  1  19 o 336.707 3.3426 328.096 113.300 113.300 1122.52  31.832  1148.39  31.832  -0.25  0.58   0.35  0.37   -3.841095      6.685253 
1 1 1 14  1  20 o 113.278 1.9127 107.225 224.700 224.700 140.547  6.1087  116.781  6.1087  -2.90  -2.87  -0.02 -1.69  10.49038       3.825465 
1 1 1 14  1  21 o 58.229  2.6383 38.917  280.700 280.700 35.220   4.3429  32.691   4.3429  0.07   -0.38  0.44  0.17   2.171917       5.276544 
1 1 1 14  1  22 o 109.869 2.1231 103.633 1.8000  1.8000  112.581  6.5859  129.332  6.5859  1.13   0.04   -0.27 -0.02  -7.623199      4.246280 
1 1 1 14  1  23 o 51.705  3.4763 35.861  77.800  77.800  29.971   5.0588  23.814   5.0588  0.02   0.11   0.01  -0.00  5.953354       6.952693 
1 1 1 14  1  24 o 221.487 2.6664 216.106 272.500 272.500 486.881  16.703  495.806  16.703  0.02   -0.37  0.49  0.04   -2.014648      5.332799 
1 1 1 14  1  25 o 395.029 3.8285 385.090 287.300 287.300 1517.34  42.761  1615.17  42.761  0.31   -0.99  0.13  0.09   -12.38318      7.657052 
1 1 1 14  1  26 o 61.904  4.9100 51.971  292.800 292.800 36.843   8.5903  40.327   8.5903  0.08   -0.19  0.12  0.12   -2.813908      9.819982 
1 1 1 14  1  27 o 156.996 3.2244 151.284 251.700 251.700 243.965  14.317  250.408  14.317  -0.03  -0.08  0.02  -0.02  -2.051880      6.448859 
1 1 1 14  1  28 o 144.073 5.9807 140.424 221.500 221.500 229.648  24.292  190.801  24.292  -0.07  -0.07  -0.00 -0.00  13.48183       11.96145 
1 1 1 14  1  29 o 153.998 3.6090 150.126 341.400 341.400 251.506  15.701  224.971  15.701  0.83   -0.28  -0.17 0.13   8.615250       7.217942 
1 1 1 14  1  30 o 163.488 3.9480 159.193 143.800 143.800 241.579  18.183  296.844  18.183  -1.40  1.03   -0.08 0.24   -16.90170      7.895928 
1 1 1 14  1  31 o 90.666  7.9745 83.950  0.0000  0.0000  83.040   14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  1  32 o 99.596  4.0440 92.007  331.200 331.200 117.735  11.263  83.183   11.263  0.99   -0.55  -0.06 0.10   17.34613       8.087930 
1 1 1 14  1  33 o 74.454  9.6148 69.241  0.0000  0.0000  56.362   14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  1  34 o 21.209  9.5312 3.9186  0.0000  0.0000  -3.8657  8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  1  35 o 170.118 3.1303 165.825 344.600 344.600 270.452  15.033  311.829  15.033  1.72   -0.47  -0.37 0.22   -12.16121      6.260595 
1 1 1 14  1  36 o 92.138  7.6658 89.035  0.0000  0.0000  86.285   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  1  37 o 89.897  6.4501 85.255  0.0000  0.0000  81.942   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  1  38 o 114.717 5.7410 110.408 0.0000  0.0000  133.293  13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  1  39 o 94.469  8.7144 91.672  0.0000  0.0000  92.203   16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  1  40 o 97.087  8.2582 93.428  0.0000  0.0000  97.453   16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  1  41 o 52.403  19.067 47.508  0.0000  0.0000  32.118   25.914  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  1  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  1  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  1  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  1  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  2  0  o 419.960 4.7296 409.543 144.300 144.300 1676.02  56.124  1857.85  56.124  -1.37  0.98   -0.07 0.21   -21.64832      9.459207 
1 1 1 14  2  1  o 220.875 3.2849 211.250 315.500 315.500 491.176  20.521  485.115  20.521  0.04   -0.04  -0.00 0.03   1.372025       6.569768 
1 1 1 14  2  2  o 453.724 5.6204 442.214 272.600 272.600 2010.04  72.111  2114.94  72.111  0.02   -0.49  0.08  0.01   -11.55966      11.24090 
1 1 1 14  2  3  o 158.808 2.7524 138.361 63.400  63.400  246.208  12.361  258.474  12.361  0.10   0.20   0.04  -0.06  -3.861588      5.504858 
1 1 1 14  2  4  o 272.866 3.7720 265.580 348.900 348.900 744.018  29.112  746.261  29.112  0.02   -0.00  -0.04 0.02   -0.4110107     7.544037 
1 1 1 14  2  5  o 376.325 5.0247 366.694 88.800  88.800  1361.76  53.451  1475.77  53.451  0.02   0.85   0.12  -0.01  -15.14816      10.04942 
1 1 1 14  2  6  o 324.687 4.2620 315.915 269.600 269.600 1120.32  39.086  992.184  39.086  -0.03  -3.27  0.87  -0.01  19.73276       8.524006 
1 1 1 14  2  7  o 489.295 6.5833 476.867 108.300 108.300 2375.23  91.105  2424.57  91.105  -0.04  0.12   0.03  0.02   -5.042603      13.16665 
1 1 1 14  2  8  o 291.959 4.1760 283.492 90.000  90.000  789.356  34.409  919.548  34.409  -0.00  2.18   0.30  0.00   -22.29614      8.351912 
1 1 1 14  2  9  o 277.719 3.0683 261.655 292.200 292.200 763.394  24.101  780.002  24.101  0.11   -0.28  0.17  0.16   -2.990082      6.136602 
1 1 1 14  2  10 f 142.136 2.0319 128.792 100.500 100.500 230.269  8.1131  175.720  8.1131  -0.99  5.30   1.31  0.50   19.18893       4.063862 
1 1 1 14  2  11 o 341.590 3.7433 332.725 299.400 299.400 1105.96  36.127  1231.52  36.127  0.84   -1.49  0.12  0.20   -18.37906      7.486596 
1 1 1 14  2  12 o 169.656 2.3087 161.654 270.300 270.300 235.757  10.929  345.331  10.929  0.05   -10.18 1.88  0.02   -32.29314      4.617410 
1 1 1 14  2  13 o 215.308 2.6181 203.028 124.400 124.400 451.804  15.940  476.000  15.940  -0.25  0.37   0.05  0.12   -5.618958      5.236246 
1 1 1 14  2  14 o 220.775 2.7165 207.778 171.200 171.200 460.203  16.942  516.041  16.942  -0.93  0.14   -0.11 0.03   -12.64575      5.432957 
1 1 1 14  2  15 o 349.858 3.7618 341.335 327.600 327.600 1227.56  37.225  1223.50  37.225  0.05   -0.03  -0.13 0.27   0.5797119      7.523607 
1 1 1 14  2  16 o 115.470 1.9728 109.064 278.600 278.600 135.059  6.4428  131.719  6.4428  0.08   -0.50  1.34  0.42   1.446564       3.945605 
1 1 1 14  2  17 o 169.628 2.2605 160.201 227.800 227.800 272.457  10.833  303.764  10.833  -0.84  -0.93  0.02  -0.23  -9.228119      4.520982 
1 1 1 14  2  18 o 135.841 1.9262 106.390 235.500 235.500 191.326  7.3972  178.011  7.3972  -0.84  -1.22  0.37  -0.95  4.900970       3.852431 
1 1 1 14  2  19 o 237.275 2.6311 231.252 137.300 137.300 564.337  17.658  562.762  17.658  -0.02  0.02   -0.01 0.09   0.3318939      5.262269 
1 1 1 14  2  20 o 273.450 2.7795 266.513 12.400  12.400  710.516  21.476  787.734  21.476  2.48   0.55   -0.45 -0.21  -14.11911      5.558928 
1 1 1 14  2  21 o 177.961 2.3245 172.918 44.500  44.500  303.573  11.692  330.680  11.692  0.80   0.79   -0.00 -0.28  -7.616074      4.649026 
1 1 1 14  2  22 o 114.436 2.5543 105.958 302.900 302.900 123.271  8.2563  139.211  8.2563  0.51   -0.78  0.10  0.23   -6.964523      5.108680 
1 1 1 14  2  23 o 111.904 2.2030 107.292 153.400 153.400 130.955  6.9677  119.883  6.9677  -0.22  0.11   -0.02 0.02   4.947113       4.406056 
1 1 1 14  2  24 o 137.267 2.3203 133.053 62.600  62.600  208.745  8.9721  169.564  8.9721  1.61   3.11   0.45  -0.63  14.27202       4.640625 
1 1 1 14  2  25 o 181.147 2.4645 176.693 74.400  74.400  354.256  12.599  303.955  12.599  0.68   2.43   0.41  -0.25  13.88409       4.928933 
1 1 1 14  2  26 o 53.216  6.1541 35.234  17.600  17.600  35.889   8.8767  22.955   8.8767  0.85   0.27   -0.18 -0.13  12.93975       12.30813 
1 1 1 14  2  27 o 21.038  9.3375 8.2267  0.0000  0.0000  -2.8157  7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  2  28 o 180.605 3.8467 175.827 324.200 324.200 350.629  19.615  305.386  19.615  1.17   -0.84  -0.10 0.29   12.52522       7.693382 
1 1 1 14  2  29 o 267.872 4.1584 261.188 82.100  82.100  702.212  31.498  740.391  31.498  0.10   0.75   0.28  -0.08  -7.126373      8.316750 
1 1 1 14  2  30 o 178.921 3.4956 174.423 40.600  40.600  299.325  17.658  343.995  17.658  0.58   0.50   -0.01 -0.08  -12.48308      6.991264 
1 1 1 14  2  31 o 62.448  12.086 52.899  0.0000  0.0000  41.186   14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  2  32 o 159.995 3.8489 155.853 161.500 161.500 296.366  17.276  220.915  17.276  -2.76  0.92   -0.30 0.23   23.57941       7.697776 
1 1 1 14  2  33 o 48.469  9.2916 33.380  0.0000  0.0000  24.626   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  2  34 o 133.935 3.1119 129.937 175.800 175.800 199.391  11.740  161.832  11.740  -0.93  0.07   -0.09 0.01   14.02133       6.223721 
1 1 1 14  2  35 o 54.282  8.2644 35.622  0.0000  0.0000  29.971   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  2  36 f 124.773 3.4444 121.631 316.700 316.700 178.249  12.074  136.586  12.074  1.10   -1.04  -0.01 0.18   16.69558       6.888760 
1 1 1 14  2  37 f 65.860  7.7898 61.362  0.0000  0.0000  44.288   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  2  38 o 122.291 5.9903 119.194 0.0000  0.0000  151.715  14.651  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  2  39 o 97.470  7.8340 93.474  0.0000  0.0000  97.596   15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  2  40 o 29.509  13.016 16.192  0.0000  0.0000  -1.9567  14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  2  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  2  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  2  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  2  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  2  45 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  3  0  o 150.552 3.0095 126.584 42.400  42.400  210.606  12.790  243.536  12.790  1.07   0.98   -0.04 -0.40  -10.93628      6.019076 
1 1 1 14  3  1  o 535.756 6.7026 522.285 185.000 185.000 2828.56  101.557 2926.77  101.557 -0.39  -0.03  -0.10 -0.02  -9.166138      13.40525 
1 1 1 14  3  2  o 543.732 6.7569 529.962 7.2000  7.2000  2898.95  103.895 3029.62  103.895 0.10   0.01   -0.00 -0.00  -12.01593      13.51374 
1 1 1 14  3  3  o 438.837 5.4602 427.650 69.300  69.300  1904.05  67.768  1954.06  67.768  0.15   0.39   0.17  -0.15  -5.698578      10.92032 
1 1 1 14  3  4  o 153.291 2.4338 127.518 71.200  71.200  243.679  10.547  226.594  10.547  0.08   0.23   0.03  -0.02  5.572815       4.867584 
1 1 1 14  3  5  o 223.481 3.1410 215.168 46.600  46.600  432.571  19.710  571.687  19.710  5.41   5.73   0.09  -1.50  -31.12473      6.281940 
1 1 1 14  3  6  o 209.067 2.9865 200.930 251.200 251.200 429.039  17.658  445.647  17.658  -0.18  -0.53  0.36  -0.28  -3.971924      5.973071 
1 1 1 14  3  7  o 522.675 6.8769 509.454 90.300  90.300  2631.22  101.605 2848.79  101.605 -0.00  0.51   0.04  0.00   -20.81354      13.75387 
1 1 1 14  3  8  o 617.764 8.0753 602.002 257.300 257.300 3744.19  141.072 3917.10  141.072 -0.20  -0.91  0.32  -0.15  -13.99432      16.15058 
1 1 1 14  3  9  o 414.861 5.7268 404.709 200.000 200.000 1707.04  67.196  1741.93  67.196  -0.34  -0.13  -0.27 -0.23  -4.204559      11.45353 
1 1 1 14  3  10 o 392.774 4.2445 382.556 286.700 286.700 1431.77  47.056  1661.51  47.056  0.81   -2.70  0.25  0.16   -29.24628      8.489067 
1 1 1 14  3  11 o 242.843 2.8074 231.691 47.300  47.300  601.467  19.281  578.750  19.281  0.21   0.22   0.01  -0.09  4.677231       5.614856 
1 1 1 14  3  12 o 313.701 3.4588 304.910 238.000 238.000 1000.77  30.687  969.324  30.687  -0.23  -0.36  0.08  -0.17  5.012787       6.917668 
1 1 1 14  3  13 o 329.182 3.7180 321.071 353.400 353.400 1046.35  34.600  1124.09  34.600  1.06   -0.12  -0.22 0.05   -11.80847      7.435917 
1 1 1 14  3  14 o 211.262 2.5673 203.470 296.000 296.000 473.996  15.319  419.972  15.319  1.23   -2.53  0.60  0.77   12.78590       5.134544 
1 1 1 14  3  15 o 454.733 4.7691 443.279 325.700 325.700 2021.69  61.325  2123.39  61.325  0.47   -0.32  -0.03 0.09   -11.18231      9.538218 
1 1 1 14  3  16 o 159.564 2.5916 150.276 122.400 122.400 247.258  11.692  262.435  11.692  -0.66  1.05   0.41  0.87   -4.755554      5.183208 
1 1 1 14  3  17 o 346.213 3.8145 337.469 282.000 282.000 1143.04  37.320  1259.53  37.320  0.17   -0.79  0.05  0.02   -16.82410      7.629055 
1 1 1 14  3  18 o 484.470 5.0449 472.202 29.500  29.500  2282.79  69.104  2428.39  69.104  1.23   0.69   -0.15 -0.25  -15.02737      10.08975 
1 1 1 14  3  19 o 122.325 2.0297 115.585 168.300 168.300 157.680  7.0154  141.979  7.0154  -0.15  0.03   -0.01 0.00   6.417809       4.059493 
1 1 1 14  3  20 o 214.334 2.4918 208.481 345.200 345.200 429.755  15.081  490.938  15.081  3.78   -1.00  -0.89 0.51   -14.27264      4.983572 
1 1 1 14  3  21 o 334.910 3.3806 326.437 195.600 195.600 1121.23  32.023  1126.57  32.023  -0.05  -0.01  -0.07 -0.04  -0.7980347     6.761102 
1 1 1 14  3  22 f 86.022  2.3528 79.303  245.200 245.200 63.712   5.6792  85.235   5.6792  -1.56  -3.39  0.75  -0.88  -12.51056      4.705546 
1 1 1 14  3  23 o 210.440 2.5980 204.396 196.400 196.400 438.012  15.463  449.036  15.463  -0.48  -0.14  -0.43 -0.28  -2.619324      5.195942 
1 1 1 14  3  24 o 126.582 2.4919 119.642 35.400  35.400  188.319  8.8290  134.820  8.8290  6.00   4.26   -0.58 -1.66  21.13205       4.983874 
1 1 1 14  3  25 o 80.662  2.1755 65.006  310.200 310.200 65.430   4.9633  64.857   4.9633  0.02   -0.02  0.02  0.10   0.3549881      4.350984 
1 1 1 14  3  26 o 159.465 3.1849 155.438 265.600 265.600 255.992  14.365  253.988  14.365  -0.00  -0.02  0.03  -0.00  0.6284943      6.369802 
1 1 1 14  3  27 o 165.886 3.3719 161.316 234.200 234.200 307.200  15.749  246.638  15.749  -1.74  -2.42  0.17  -0.50  18.25410       6.743740 
1 1 1 14  3  28 o 146.295 3.3651 139.685 217.500 217.500 242.820  13.840  188.367  13.840  -3.46  -2.65  -0.28 -1.04  18.61073       6.730204 
1 1 1 14  3  29 o 154.805 3.7276 150.785 39.200  39.200  240.577  16.322  240.673  16.322  0.00   0.00   -0.04 -0.21  -0.3082275E-01 7.455257 
1 1 1 14  3  30 o 65.322  9.0228 51.994  0.0000  0.0000  43.190   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  3  31 o 149.912 3.4811 145.235 98.400  98.400  236.855  14.747  214.615  14.747  -0.07  0.47   0.08  0.02   7.417511       6.962164 
1 1 1 14  3  32 o 27.003  12.173 17.514  0.0000  0.0000  -6.5382  13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  3  33 o 91.451  4.2433 87.664  256.100 256.100 75.499   10.929  93.396   10.929  -0.20  -0.79  0.17  -0.09  -9.784760      8.486620 
1 1 1 14  3  34 o 222.964 3.2088 217.392 19.300  19.300  505.398  20.235  493.467  20.235  0.35   0.12   -0.31 -0.25  2.675568       6.417662 
1 1 1 14  3  35 o 75.400  6.3611 67.621  0.0000  0.0000  57.460   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  3  36 o 27.675  11.233 21.476  0.0000  0.0000  3.6270   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  3  37 o 101.526 5.6878 98.955  0.0000  0.0000  104.277  11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  3  38 o 27.440  12.420 19.096  0.0000  0.0000  -6.1564  14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  3  39 f 38.472  14.813 29.744  0.0000  0.0000  12.599   16.131  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  3  40 o 115.027 9.2937 112.113 0.0000  0.0000  138.113  21.380  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  3  41 o 69.573  14.782 65.566  0.0000  0.0000  56.410   19.949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  3  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  3  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  3  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  4  0  o 655.115 7.8793 638.309 264.200 264.200 4368.62  145.988 4244.96  145.988 -0.06  -0.55  0.25  -0.05  9.437561       15.75863 
1 1 1 14  4  1  o 347.322 4.8728 338.570 137.700 137.700 1195.73  47.867  1220.16  47.867  -0.13  0.12   -0.01 0.09   -3.517609      9.745594 
1 1 1 14  4  2  o 142.372 2.5136 123.109 105.200 105.200 209.795  10.118  195.860  10.118  -0.15  0.57   0.25  0.15   4.894043       5.027216 
1 1 1 14  4  3  o 402.140 5.4733 391.983 196.600 196.600 1570.31  62.232  1670.10  62.232  -0.46  -0.14  -0.05 -0.04  -12.40753      10.94657 
1 1 1 14  4  4  o 283.763 3.8523 275.079 270.300 270.300 720.825  30.782  895.638  30.782  0.02   -3.92  0.46  0.00   -30.80270      7.704545 
1 1 1 14  4  5  o 299.683 4.1017 287.414 209.700 209.700 860.799  34.743  937.874  34.743  -0.90  -0.52  -0.10 -0.17  -12.85931      8.203360 
1 1 1 14  4  6  o 168.767 2.5998 159.474 140.300 140.300 279.090  12.408  290.831  12.408  -0.25  0.21   -0.03 0.18   -3.478210      5.199691 
1 1 1 14  4  7  o 254.973 3.5801 246.971 228.200 228.200 648.761  25.819  652.436  25.819  -0.03  -0.03  0.01  -0.10  -0.7205963     7.160242 
1 1 1 14  4  8  o 140.889 2.2403 124.531 284.000 284.000 204.545  8.9244  192.662  8.9244  0.12   -0.47  0.22  0.11   4.217239       4.480570 
1 1 1 14  4  9  o 383.302 5.1152 373.725 330.700 330.700 1401.66  55.408  1543.64  55.408  1.04   -0.59  -0.09 0.14   -18.52057      10.23044 
1 1 1 14  4  10 o 157.872 2.2876 147.744 125.000 125.000 254.608  10.213  244.109  10.213  -0.22  0.31   0.08  0.23   3.325256       4.575125 
1 1 1 14  4  11 o 572.936 5.8919 558.622 21.900  21.900  3196.27  95.448  3388.27  95.448  1.10   0.44   -0.18 -0.17  -16.75525      11.78381 
1 1 1 14  4  12 o 456.754 4.8665 445.152 269.900 269.900 2034.00  62.853  2147.73  62.853  -0.00  -0.63  0.10  -0.00  -12.44940      9.733002 
1 1 1 14  4  13 o 305.374 3.4428 297.402 85.400  85.400  914.346  29.732  952.859  29.732  0.09   1.07   0.72  -0.12  -6.305908      6.885694 
1 1 1 14  4  14 o 371.344 3.9764 362.119 134.700 134.700 1353.07  41.759  1409.24  41.759  -0.40  0.41   0.00  0.17   -7.563263      7.952825 
1 1 1 14  4  15 o 210.537 2.5461 203.207 123.100 123.100 410.284  15.129  478.148  15.129  -1.62  2.48   0.19  0.43   -16.11678      5.092222 
1 1 1 14  4  16 o 256.578 3.0647 249.845 266.100 266.100 668.471  22.239  649.620  22.239  -0.03  -0.40  0.20  -0.03  3.673553       6.129455 
1 1 1 14  4  17 o 182.619 2.4635 177.352 74.200  74.200  360.794  12.695  307.773  12.695  0.82   2.90   0.50  -0.31  14.51695       4.927057 
1 1 1 14  4  18 o 503.930 5.1600 491.086 147.000 147.000 2577.91  73.543  2521.17  73.543  -0.29  0.19   -0.05 0.12   5.630188       10.31991 
1 1 1 14  4  19 o 295.731 3.3035 287.727 67.300  67.300  877.550  27.632  874.544  27.632  0.03   0.08   0.39  -0.39  0.5083313      6.607001 
1 1 1 14  4  20 o 202.145 2.7095 192.802 95.100  95.100  438.489  15.463  380.790  15.463  -0.21  2.33   0.39  0.07   14.27156       5.418979 
1 1 1 14  4  21 o 273.379 2.8153 266.311 166.800 166.800 727.792  21.762  769.599  21.762  -1.06  0.25   -0.28 0.14   -7.646179      5.630527 
1 1 1 14  4  22 o 240.595 2.6371 234.638 42.100  42.100  588.008  17.944  571.544  17.944  0.27   0.24   -0.02 -0.16  3.421661       5.274203 
1 1 1 14  4  23 o 133.921 2.2429 130.245 275.500 275.500 182.401  8.4949  176.722  8.4949  0.03   -0.27  0.20  0.04   2.120346       4.485740 
1 1 1 14  4  24 f 273.514 2.9311 266.586 261.300 261.300 770.553  22.669  729.081  22.669  -0.10  -0.63  0.11  -0.04  7.581329       5.862208 
1 1 1 14  4  25 o 230.895 3.1439 225.298 11.500  11.500  514.943  20.521  554.506  20.521  1.30   0.27   -0.41 -0.17  -8.567383      6.287834 
1 1 1 14  4  26 o 137.370 3.3607 130.580 253.300 253.300 220.628  12.933  160.353  12.933  -1.11  -3.71  0.51  -0.34  21.93910       6.721379 
1 1 1 14  4  27 o 181.383 3.2934 176.793 11.700  11.700  324.810  16.894  335.357  16.894  0.36   0.07   -0.28 -0.12  -2.907379      6.586739 
1 1 1 14  4  28 o 181.849 3.4734 177.327 286.200 286.200 364.994  17.801  300.280  17.801  0.55   -1.91  0.21  0.14   17.79330       6.946732 
1 1 1 14  4  29 o 124.024 3.6466 118.594 346.300 346.300 157.633  12.790  151.238  12.790  0.03   -0.01  -0.00 0.00   2.578148       7.293288 
1 1 1 14  4  30 o 125.258 4.7476 121.326 48.000  48.000  184.406  16.656  133.675  16.656  1.20   1.33   0.02  -0.24  20.25052       9.495213 
1 1 1 14  4  31 o 76.892  4.4149 70.244  49.000  49.000  77.743   9.3062  43.668   9.3062  1.11   1.28   0.02  -0.17  22.15764       8.829730 
1 1 1 14  4  32 o 220.081 4.3086 214.524 77.700  77.700  521.386  26.773  454.954  26.773  0.45   2.08   0.52  -0.24  15.09261       8.617257 
1 1 1 14  4  33 o 30.450  11.327 23.461  0.0000  0.0000  7.4450   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  4  34 o 87.122  4.1670 81.741  135.100 135.100 79.938   10.261  73.209   10.261  -0.09  0.09   -0.00 0.03   3.861885       8.333991 
1 1 1 14  4  35 o 33.417  11.202 26.383  0.0000  0.0000  10.977   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  4  36 o 141.057 3.3233 137.283 64.300  64.300  183.117  13.220  218.481  13.220  0.87   1.81   0.34  -0.43  -12.53519      6.646507 
1 1 1 14  4  37 f 127.912 5.4286 124.673 0.0000  0.0000  165.459  13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  4  38 f 150.820 6.2179 147.002 0.0000  0.0000  231.271  18.756  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  4  39 o 102.728 7.4098 99.338  0.0000  0.0000  108.429  15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  4  40 o 124.049 7.9637 120.908 0.0000  0.0000  159.446  19.758  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  4  41 o 41.934  16.121 4.4327  0.0000  0.0000  17.181   19.090  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  4  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  4  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  4  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  5  0  o 272.015 4.0031 263.816 228.400 228.400 712.521  30.782  769.169  30.782  -0.16  -0.18  0.00  -0.02  -10.41275      8.006239 
1 1 1 14  5  1  o 162.080 2.6848 143.259 26.300  26.300  288.731  12.265  238.095  12.265  5.40   2.67   -1.88 -2.46  15.62047       5.369576 
1 1 1 14  5  2  o 264.506 3.9171 256.008 39.400  39.400  711.089  29.303  689.470  29.303  0.45   0.37   -0.11 -0.57  4.086670       7.834189 
1 1 1 14  5  3  o 523.499 6.6870 510.241 282.700 282.700 2588.79  98.884  2910.98  98.884  0.04   -0.18  0.00  0.00   -30.77231      13.37394 
1 1 1 14  5  4  o 226.059 3.5102 216.167 181.600 181.600 491.176  22.430  532.028  22.430  -0.79  -0.02  -0.20 -0.01  -9.035675      7.020360 
1 1 1 14  5  5  o 289.428 3.5215 279.982 25.100  25.100  655.538  28.253  1043.54  28.253  18.99  8.89   -1.63 -1.95  -67.02821      7.043012 
1 1 1 14  5  6  o 173.557 2.2618 154.056 144.900 144.900 275.941  11.072  327.817  11.072  -0.55  0.39   -0.01 0.04   -14.94496      4.523519 
1 1 1 14  5  7  o 131.549 2.7200 109.574 200.600 200.600 193.712  10.070  153.719  10.070  -3.74  -1.41  -1.09 -0.96  15.20074       5.439939 
1 1 1 14  5  8  o 252.907 3.4879 239.774 269.300 269.300 599.939  24.912  681.739  24.912  -0.01  -1.03  0.10  -0.00  -16.17178      6.975866 
1 1 1 14  5  9  o 558.714 7.2666 544.575 209.200 209.200 2982.80  114.729 3290.00  114.729 -0.37  -0.21  -0.01 -0.01  -27.49164      14.53321 
1 1 1 14  5  10 o 353.841 4.9150 343.978 325.200 325.200 1201.07  49.156  1309.26  49.156  0.32   -0.22  -0.01 0.02   -15.28802      9.830053 
1 1 1 14  5  11 o 368.378 4.0692 359.019 170.600 170.600 1311.89  42.379  1406.91  42.379  -1.03  0.17   -0.19 0.06   -12.89688      8.138448 
1 1 1 14  5  12 o 613.215 6.4231 597.753 84.600  84.600  3701.34  111.388 3847.75  111.388 0.06   0.58   0.13  -0.02  -11.93848      12.84613 
1 1 1 14  5  13 f 158.690 2.0946 149.038 339.700 339.700 252.317  9.4016  251.554  9.4016  0.02   -0.01  -0.11 0.09   0.2406006      4.189282 
1 1 1 14  5  14 o 291.826 3.6992 284.123 128.700 128.700 804.819  30.496  902.367  30.496  -1.37  1.71   0.08  0.36   -16.71338      7.398322 
1 1 1 14  5  15 o 222.256 2.6571 216.951 240.700 240.700 492.035  16.703  496.712  16.703  -0.10  -0.17  0.27  -0.44  -1.052170      5.314241 
1 1 1 14  5  16 o 422.716 4.4467 411.989 220.300 220.300 1776.15  53.165  1807.12  53.165  -0.12  -0.10  -0.01 -0.05  -3.663544      8.893472 
1 1 1 14  5  17 o 317.930 3.4311 309.748 247.400 247.400 966.985  30.830  1059.19  30.830  -0.97  -2.33  0.41  -0.41  -14.50055      6.862194 
1 1 1 14  5  18 o 176.272 2.3567 168.848 158.200 158.200 347.479  11.692  276.513  11.692  -4.53  1.82   -0.56 0.53   20.12961       4.713358 
1 1 1 14  5  19 o 87.805  2.2294 52.265  37.800  37.800  75.643   5.5360  78.697   5.5360  0.01   0.01   -0.00 -0.00  -1.739273      4.458869 
1 1 1 14  5  20 o 87.629  2.1374 68.523  359.400 359.400 76.168   5.2974  77.552   5.2974  0.22   -0.00  -0.90 0.02   -0.7896957     4.274754 
1 1 1 14  5  21 f 271.933 3.0736 265.269 252.200 252.200 773.750  23.623  708.989  23.623  -0.58  -1.80  0.35  -0.25  11.90765       6.147207 
1 1 1 14  5  22 o 31.639  4.4432 17.985  357.300 357.300 17.897   4.0088  3.7702   4.0088  0.78   -0.04  -0.04 0.00   21.22405       8.886381 
1 1 1 14  5  23 o 259.985 2.7777 253.133 250.100 250.100 731.706  20.378  624.756  20.378  -1.18  -3.27  0.35  -0.29  20.56842       5.555473 
1 1 1 14  5  24 o 124.704 2.3043 120.169 180.100 180.100 145.224  8.1131  166.605  8.1131  -2.08  -0.00  -0.81 -0.00  -8.572433      4.608501 
1 1 1 14  5  25 o 35.139  9.9860 27.697  0.0000  0.0000  12.838   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  5  26 o 79.387  3.6288 65.539  357.800 357.800 70.202   8.1131  56.696   8.1131  0.40   -0.02  -0.05 0.00   8.506363       7.257585 
1 1 1 14  5  27 o 269.230 3.8009 262.409 111.700 111.700 805.726  28.825  654.011  28.825  -0.28  0.71   0.01  0.01   28.17572       7.601881 
1 1 1 14  5  28 o 91.388  4.1727 86.090  314.300 314.300 83.326   10.786  84.567   10.786  0.03   -0.03  0.00  0.11   -0.6788788     8.345476 
1 1 1 14  5  29 o 124.962 3.4306 119.818 245.000 245.000 152.478  12.122  161.021  12.122  -0.24  -0.51  0.35  -0.42  -3.418091      6.861215 
1 1 1 14  5  30 o 151.928 4.2912 148.105 111.500 111.500 255.324  18.374  210.081  18.374  -0.39  0.99   0.10  0.09   14.88943       8.582431 
1 1 1 14  5  31 o 117.252 4.1841 114.171 65.100  65.100  150.044  13.840  127.137  13.840  0.39   0.84   0.16  -0.19  9.768501       8.368171 
1 1 1 14  5  32 o 148.789 3.6886 145.030 268.800 268.800 233.084  15.510  212.277  15.510  -0.00  -0.21  0.02  -0.00  6.992371       7.377263 
1 1 1 14  5  33 o 263.333 4.1030 256.649 235.600 235.600 725.454  30.543  672.432  30.543  -0.29  -0.42  0.03  -0.07  10.06735       8.206069 
1 1 1 14  5  34 o 53.810  8.7359 42.924  0.0000  0.0000  29.541   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  5  35 o 117.292 3.7116 114.395 247.800 247.800 140.166  12.313  137.255  12.313  -0.06  -0.14  0.24  -0.23  1.240990       7.423231 
1 1 1 14  5  36 o 100.934 6.0758 95.153  0.0000  0.0000  103.227  12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  5  37 o 159.185 6.0260 155.153 0.0000  0.0000  257.233  19.185  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  5  38 o 41.562  15.570 37.029  0.0000  0.0000  16.226   17.467  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  5  39 o 63.288  13.517 55.010  0.0000  0.0000  45.052   16.608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  5  40 o 50.916  17.695 47.344  0.0000  0.0000  30.543   22.096  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  5  41 o 118.957 9.5683 115.945 0.0000  0.0000  150.379  22.764  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  5  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  5  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  5  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  6  0  o 165.066 2.1058 152.427 330.700 330.700 274.318  9.8312  270.786  9.8312  0.09   -0.05  -0.10 0.16   1.069748       4.211512 
1 1 1 14  6  1  o 129.249 3.1866 101.433 127.000 127.000 137.779  11.502  199.391  11.502  -1.81  2.40   0.10  0.36   -23.83444      6.373193 
1 1 1 14  6  2  o 85.379  2.0616 58.183  335.900 335.900 66.480   4.9633  79.651   4.9633  1.88   -0.84  -0.85 0.95   -7.713745      4.123200 
1 1 1 14  6  3  o 284.970 4.2574 278.648 227.300 227.300 821.427  34.314  804.819  34.314  -0.33  -0.35  0.07  -0.86  2.914001       8.514716 
1 1 1 14  6  4  o 447.404 5.6006 436.007 344.400 344.400 1984.46  70.870  2028.08  70.870  0.60   -0.17  -0.63 0.38   -4.874756      11.20129 
1 1 1 14  6  5  o 76.509  2.3226 51.996  213.500 213.500 63.903   5.0110  53.451   5.0110  -0.87  -0.58  -0.17 -0.41  6.830261       4.645111 
1 1 1 14  6  6  o 137.425 1.9299 117.462 77.200  77.200  178.488  7.4927  199.630  7.4927  0.17   0.74   0.15  -0.07  -7.692108      3.859821 
1 1 1 14  6  7  o 237.333 2.8908 224.548 235.200 235.200 528.640  19.376  599.796  19.376  -0.89  -1.27  0.08  -0.22  -14.99091      5.781509 
1 1 1 14  6  8  o 265.786 4.4885 258.790 150.400 150.400 699.062  33.741  716.291  33.741  -0.30  0.17   -0.20 0.34   -3.241028      8.977060 
1 1 1 14  6  9  o 461.641 6.0286 449.754 67.200  67.200  2272.67  78.602  2007.23  78.602  0.73   1.75   0.15  -0.15  28.74979       12.05712 
1 1 1 14  6  10 o 236.549 2.7467 228.891 197.000 197.000 548.254  18.374  571.734  18.374  -0.64  -0.19  -0.32 -0.21  -4.963074      5.493314 
1 1 1 14  6  11 o 68.389  2.0481 57.502  293.400 293.400 45.911   3.9611  47.676   3.9611  0.01   -0.03  0.01  0.01   -1.291000      4.096147 
1 1 1 14  6  12 f 197.086 2.4749 188.400 207.300 207.300 377.927  13.792  399.594  13.792  -0.89  -0.46  -0.26 -0.37  -5.496780      4.949852 
1 1 1 14  6  13 o 445.459 4.7771 434.093 86.400  86.400  1949.00  60.180  2030.14  60.180  0.04   0.66   0.16  -0.02  -9.106445      9.554281 
1 1 1 14  6  14 o 233.221 2.7067 225.892 332.400 332.400 560.519  17.849  528.544  17.849  0.44   -0.23  -0.04 0.06   6.855103       5.413353 
1 1 1 14  6  15 o 238.082 2.8207 231.494 12.100  12.100  563.478  18.994  571.496  18.994  0.14   0.03   -0.10 -0.04  -1.683807      5.641399 
1 1 1 14  6  16 o 110.518 1.9735 100.935 8.7000  8.7000  103.275  6.1087  142.743  6.1087  3.99   0.61   -0.56 -0.17  -17.85591      3.946911 
1 1 1 14  6  17 o 179.877 2.3554 175.227 141.100 141.100 334.307  11.979  313.547  11.979  -1.17  0.94   -0.19 0.86   5.770584       4.710719 
1 1 1 14  6  18 o 308.753 3.4933 301.178 348.500 348.500 926.086  30.496  985.025  30.496  1.73   -0.35  -0.62 0.27   -9.544708      6.986634 
1 1 1 14  6  19 o 224.738 2.6579 219.048 212.600 212.600 512.223  16.894  499.432  16.894  -0.04  -0.03  -0.00 -0.00  2.845566       5.315890 
1 1 1 14  6  20 o 143.564 2.3648 135.035 251.600 251.600 195.717  9.5925  217.288  9.5925  -0.11  -0.33  0.02  -0.02  -7.512741      4.729527 
1 1 1 14  6  21 o 129.824 2.1845 125.316 134.800 134.800 162.691  8.0176  174.861  8.0176  -1.25  1.26   0.02  1.77   -4.687004      4.369084 
1 1 1 14  6  22 o 98.776  2.3384 88.982  181.900 181.900 85.235   6.4905  111.006  6.4905  -2.57  -0.09  -0.54 -0.04  -13.04513      4.676824 
1 1 1 14  6  23 o 168.597 2.2222 163.596 145.400 145.400 253.701  10.547  317.317  10.547  -2.96  2.04   -0.17 0.45   -18.86638      4.444328 
1 1 1 14  6  24 o 174.665 2.3784 170.128 17.900  17.900  320.229  11.740  291.212  11.740  0.33   0.11   -0.02 -0.01  8.306259       4.756863 
1 1 1 14  6  25 o 125.009 3.5920 120.560 298.800 298.800 130.382  12.551  185.790  12.551  1.65   -3.00  0.27  0.43   -22.16148      7.183932 
1 1 1 14  6  26 o 98.229  3.6377 91.041  186.600 186.600 106.616  10.070  87.574   10.070  -0.69  -0.08  -0.11 -0.02  9.692665       7.275348 
1 1 1 14  6  27 f 32.022  11.342 22.665  0.0000  0.0000  9.1153   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  6  28 o 192.993 3.9272 188.108 62.000  62.000  361.653  21.428  386.947  21.428  0.12   0.22   0.02  -0.03  -6.553024      7.854438 
1 1 1 14  6  29 o 142.081 3.6461 137.542 100.600 100.600 205.595  14.651  199.868  14.651  -0.00  0.02   0.00  0.00   2.015366       7.292202 
1 1 1 14  6  30 o 115.652 4.6709 112.130 322.500 322.500 139.688  15.272  130.000  15.272  0.10   -0.08  -0.01 0.03   4.188446       9.341880 
1 1 1 14  6  31 o 112.519 4.7233 109.459 284.600 284.600 152.001  14.842  105.423  14.842  0.35   -1.35  0.13  0.07   20.69817       9.446620 
1 1 1 14  6  32 o 91.243  6.4073 84.387  0.0000  0.0000  83.994   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  6  33 o 49.364  7.5408 42.316  0.0000  0.0000  24.721   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  6  34 o 180.820 3.0711 176.241 179.800 179.800 338.698  15.701  318.892  15.701  -0.08  0.00   -0.00 0.00   5.476563       6.142151 
1 1 1 14  6  35 o 27.729  11.845 20.908  0.0000  0.0000  0.6204   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  6  36 o 88.213  7.7094 85.074  0.0000  0.0000  79.651   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  6  37 o 106.170 8.5181 103.029 0.0000  0.0000  116.304  18.087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  6  38 o 101.419 10.070 98.850  0.0000  0.0000  108.047  20.426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  6  39 o 53.942  15.582 49.930  0.0000  0.0000  34.314   17.753  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  6  40 o 83.351  12.310 77.175  0.0000  0.0000  76.215   20.521  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  6  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  6  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  6  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  7  0  o 325.956 3.7839 318.394 13.600  13.600  1001.11  34.839  1128.24  34.839  4.16   1.00   -1.20 -0.61  -19.50220      7.567807 
1 1 1 14  7  1  f 254.111 5.0904 241.755 171.200 171.200 617.216  36.557  677.730  36.557  -0.21  0.03   -0.01 0.00   -11.90703      10.18088 
1 1 1 14  7  2  o 287.699 3.9470 279.716 351.900 351.900 826.104  32.118  831.497  32.118  0.10   -0.01  -0.33 0.10   -0.9372559     7.894067 
1 1 1 14  7  3  o 320.563 4.2900 312.781 343.800 343.800 1017.00  38.895  1041.53  38.895  0.35   -0.10  -0.25 0.16   -3.826111      8.580055 
1 1 1 14  7  4  o 199.465 2.4195 187.057 349.500 349.500 404.318  13.649  391.862  13.649  0.30   -0.06  -0.18 0.07   3.122345       4.839062 
1 1 1 14  7  5  o 434.411 4.8133 423.196 168.400 168.400 1933.59  59.130  1848.78  59.130  -1.05  0.22   -0.41 0.17   9.760986       9.626650 
1 1 1 14  7  6  o 298.902 3.4489 290.075 180.600 180.600 837.176  29.112  953.432  29.112  -4.06  -0.04  -1.11 -0.02  -19.44717      6.897837 
1 1 1 14  7  7  o 168.701 2.2006 150.491 260.100 260.100 280.093  10.499  289.399  10.499  -0.06  -0.36  0.30  -0.11  -2.758179      4.401191 
1 1 1 14  7  8  o 137.094 2.1911 128.158 18.000  18.000  192.089  8.4949  184.024  8.4949  1.01   0.33   -1.31 -0.95  2.941544       4.382277 
1 1 1 14  7  9  o 474.155 6.2820 462.304 24.800  24.800  2309.13  84.233  2206.71  84.233  0.86   0.39   -0.23 -0.27  10.79980       12.56410 
1 1 1 14  7  10 o 181.696 2.2103 173.000 43.800  43.800  326.576  11.358  334.069  11.358  0.10   0.10   -0.00 -0.06  -2.061874      4.420536 
1 1 1 14  7  11 o 76.485  1.8196 68.308  117.300 117.300 51.447   3.9134  66.050   3.9134  -0.91  1.77   0.27  0.38   -9.546738      3.639162 
1 1 1 14  7  12 o 115.950 1.9215 111.036 33.500  33.500  130.669  6.2996  138.400  6.2996  1.23   0.81   -0.85 -2.02  -3.333908      3.842914 
1 1 1 14  7  13 o 221.852 2.6953 211.876 218.800 218.800 519.858  16.894  466.264  16.894  -2.33  -1.87  -0.19 -0.88  12.07881       5.390697 
1 1 1 14  7  14 o 89.329  1.8324 80.658  183.400 183.400 81.083   4.6292  78.602   4.6292  -0.42  -0.03  -1.00 -0.12  1.389053       3.664711 
1 1 1 14  7  15 o 157.893 2.2562 153.551 144.300 144.300 259.476  10.070  239.718  10.070  -0.98  0.71   -0.15 0.45   6.256714       4.512310 
1 1 1 14  7  16 o 369.095 3.9547 359.918 107.800 107.800 1389.20  41.281  1342.81  41.281  -0.24  0.74   0.29  0.21   6.283997       7.909475 
1 1 1 14  7  17 o 336.164 3.6372 327.564 44.700  44.700  1189.00  34.552  1078.23  34.552  1.55   1.53   -0.00 -0.36  16.47519       7.274464 
1 1 1 14  7  18 o 383.036 4.1554 373.311 245.600 245.600 1429.15  45.004  1516.91  45.004  -0.22  -0.48  0.04  -0.04  -11.45645      8.310757 
1 1 1 14  7  19 o 235.294 2.7537 229.932 340.400 340.400 555.079  18.326  554.029  18.326  0.05   -0.02  -0.77 0.63   0.2230988      5.507358 
1 1 1 14  7  20 o 254.661 3.1367 248.086 321.600 321.600 681.643  22.573  619.077  22.573  1.02   -0.81  -0.05 0.20   12.28424       6.273352 
1 1 1 14  7  21 o 130.679 2.2340 120.603 121.200 121.200 168.036  8.2563  173.954  8.2563  -0.19  0.32   0.17  0.33   -2.264252      4.467992 
1 1 1 14  7  22 o 136.121 2.0701 132.702 358.300 358.300 186.267  7.9699  184.740  7.9699  0.10   -0.00  -0.38 0.02   0.5609589      4.140163 
1 1 1 14  7  23 o 96.970  2.1603 90.449  351.600 351.600 88.815   5.9178  99.648   5.9178  1.27   -0.19  -0.66 0.20   -5.585930      4.320630 
1 1 1 14  7  24 o 103.026 2.9817 97.076  45.100  45.100  109.622  8.6858  103.275  8.6858  0.17   0.17   0.00  -0.11  3.080437       5.963385 
1 1 1 14  7  25 o 35.862  10.889 25.788  0.0000  0.0000  13.172   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  7  26 o 62.512  4.3359 57.916  201.000 201.000 43.429   7.6359  35.364   7.6359  -0.23  -0.09  -0.03 -0.03  6.451038       8.671877 
1 1 1 14  7  27 o 166.671 3.5233 162.439 16.300  16.300  274.652  16.608  283.052  16.608  0.09   0.03   -0.03 -0.02  -2.519775      7.046596 
1 1 1 14  7  28 o 106.158 4.5395 99.596  45.200  45.200  96.498   13.506  131.719  13.506  0.53   0.53   0.00  -0.06  -16.58861      9.078948 
1 1 1 14  7  29 o 172.135 3.7740 167.988 179.100 179.100 294.744  18.374  300.900  18.374  -0.22  0.00   -0.37 0.01   -1.788239      7.547999 
1 1 1 14  7  30 o 183.065 4.1849 178.430 211.300 211.300 331.682  21.667  342.993  21.667  -0.03  -0.02  -0.00 -0.00  -3.089233      8.369900 
1 1 1 14  7  31 o 152.499 3.4423 148.762 189.900 189.900 226.499  14.842  241.102  14.842  -0.57  -0.10  -0.30 -0.11  -4.788071      6.884549 
1 1 1 14  7  32 o 57.652  8.1538 48.033  0.0000  0.0000  33.789   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  7  33 o 42.278  10.018 34.515  0.0000  0.0000  19.090   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  7  34 o 51.958  10.700 46.282  0.0000  0.0000  28.969   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  7  35 o 42.460  13.337 37.326  0.0000  0.0000  19.328   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  7  36 o 99.724  7.0827 97.111  0.0000  0.0000  101.605  14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  7  37 o 151.019 7.4737 147.195 0.0000  0.0000  234.421  22.573  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  7  38 o 164.296 7.5233 160.139 0.0000  0.0000  278.327  24.721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  7  39 o 72.734  12.965 62.223  0.0000  0.0000  59.655   18.183  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  7  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  7  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  7  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  8  0  o 305.476 3.4543 297.006 101.900 101.900 972.283  29.828  896.879  29.828  -0.09  0.43   0.03  0.01   12.34207       6.908628 
1 1 1 14  8  1  o 343.653 4.5683 334.934 269.100 269.100 1224.84  44.383  1142.52  44.383  -0.01  -0.49  0.06  -0.00  11.97775       9.136559 
1 1 1 14  8  2  o 122.459 2.5419 112.207 101.900 101.900 179.872  8.6858  122.937  8.6858  -2.07  9.80   2.37  1.05   23.24648       5.083713 
1 1 1 14  8  3  o 235.083 3.4144 225.618 228.800 228.800 588.867  22.669  518.808  22.669  -0.98  -1.12  0.02  -0.19  14.90089       6.828885 
1 1 1 14  8  4  o 387.654 4.4949 377.859 82.900  82.900  1569.88  49.251  1443.27  49.251  0.33   2.68   0.74  -0.19  16.33057       8.989745 
1 1 1 14  8  5  o 109.222 1.9938 93.754  171.100 171.100 115.206  6.1564  123.558  6.1564  -0.64  0.10   -0.31 0.10   -3.823280      3.987513 
1 1 1 14  8  6  o 253.778 3.1450 246.139 339.000 339.000 694.624  22.526  596.694  22.526  4.50   -1.73  -0.81 0.73   19.29437       6.290018 
1 1 1 14  8  7  f 192.954 2.4719 179.252 193.300 193.300 343.422  13.458  402.887  13.458  -3.97  -0.94  -0.86 -0.43  -15.40897      4.943767 
1 1 1 14  8  8  o 301.887 3.9124 295.214 109.900 109.900 911.625  33.407  914.298  33.407  -0.03  0.09   0.86  0.71   -0.4426575     7.824862 
1 1 1 14  8  9  o 346.115 4.4460 337.326 324.500 324.500 1195.87  43.524  1206.04  43.524  0.06   -0.04  -0.02 0.06   -1.468475      8.892006 
1 1 1 14  8  10 o 266.491 3.1222 260.973 32.600  32.600  693.622  23.528  728.890  23.528  1.48   0.94   -0.51 -1.10  -6.617157      6.244361 
1 1 1 14  8  11 o 101.375 1.8700 96.500  180.000 180.000 112.438  5.3451  93.635   5.3451  -3.84  -0.00  -1.88 -0.00  9.274162       3.740028 
1 1 1 14  8  12 o 290.208 3.3492 283.520 166.900 166.900 855.979  27.489  831.401  27.489  -0.80  0.19   -0.64 0.31   4.234558       6.698395 
1 1 1 14  8  13 o 44.682  2.9402 32.793  164.100 164.100 23.576   3.6748  16.703   3.6748  -0.71  0.20   -0.13 0.08   7.690189       5.880445 
1 1 1 14  8  14 o 84.112  1.8660 77.308  49.100  49.100  72.397   4.4383  69.200   4.4383  0.22   0.26   0.05  -0.35  1.900764       3.731928 
1 1 1 14  8  15 o 206.250 2.5052 200.525 40.000  40.000  470.941  14.556  383.129  14.556  3.55   2.98   -0.11 -0.64  21.28783       5.010304 
1 1 1 14  8  16 o 494.190 5.2111 481.644 5.9000  5.9000  2508.95  72.827  2404.91  72.827  0.91   0.09   -0.26 -0.05  10.52612       10.42214 
1 1 1 14  8  17 o 173.718 2.4305 167.042 210.900 210.900 287.394  11.931  317.317  11.931  -1.39  -0.83  -0.22 -0.42  -8.612518      4.860914 
1 1 1 14  8  18 o 301.940 3.3644 294.344 157.800 157.800 899.074  28.730  929.045  28.730  -0.37  0.15   -0.09 0.09   -4.963043      6.728878 
1 1 1 14  8  19 o 57.305  2.5630 49.615  110.100 110.100 25.151   4.0565  41.663   4.0565  -0.74  2.01   0.25  0.21   -14.40768      5.125954 
1 1 1 14  8  20 o 90.696  2.1595 85.087  322.100 322.100 85.903   5.5360  78.888   5.5360  0.06   -0.05  -0.00 0.00   3.867569       4.319066 
1 1 1 14  8  21 o 191.549 2.4607 185.892 264.600 264.600 388.808  13.315  346.811  13.315  -0.27  -2.83  0.95  -0.18  10.96252       4.921312 
1 1 1 14  8  22 o 34.610  4.0336 23.390  319.800 319.800 11.645   3.8657  12.790   3.8657  0.09   -0.08  -0.01 0.07   -2.155090      8.067269 
1 1 1 14  8  23 o 48.098  4.7362 36.646  25.800  25.800  22.955   6.4428  23.623   6.4428  0.04   0.02   -0.09 -0.11  -0.6945610     9.472478 
1 1 1 14  8  24 o 104.441 3.4925 100.144 339.000 339.000 104.373  10.308  114.681  10.308  0.52   -0.20  -0.20 0.18   -4.935051      6.985066 
1 1 1 14  8  25 o 104.289 3.6110 98.071  119.600 119.600 114.442  10.642  104.038  10.642  -0.36  0.63   0.23  0.39   4.987976       7.222053 
1 1 1 14  8  26 o 162.364 3.2449 158.132 212.100 212.100 276.752  14.890  252.508  14.890  -0.28  -0.17  -0.02 -0.03  7.465866       6.489797 
1 1 1 14  8  27 o 57.595  9.0318 51.477  0.0000  0.0000  33.598   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  8  28 o 205.619 3.6486 200.384 326.900 326.900 451.040  21.189  399.403  21.189  0.98   -0.64  -0.08 0.19   12.55661       7.297105 
1 1 1 14  8  29 o 103.245 6.7718 97.308  0.0000  0.0000  107.522  13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  8  30 o 69.473  6.2855 53.466  0.0000  0.0000  48.679   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  8  31 o 217.625 3.6209 212.154 87.200  87.200  472.802  22.287  480.677  22.287  0.01   0.14   0.14  -0.01  -1.809174      7.241713 
1 1 1 14  8  32 o 187.746 2.8675 183.003 175.700 175.700 362.178  15.224  346.143  15.224  -0.25  0.02   -0.06 0.01   4.270493       5.734917 
1 1 1 14  8  33 o 65.009  6.7539 54.969  0.0000  0.0000  42.904   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  8  34 o 93.501  5.9973 88.794  0.0000  0.0000  88.624   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  8  35 o 132.726 5.4834 129.365 0.0000  0.0000  178.440  14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  8  36 o 122.588 6.8129 119.482 0.0000  0.0000  153.719  16.703  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  8  37 o 87.465  8.6756 85.251  0.0000  0.0000  79.556   15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  8  38 o 24.955  12.036 13.463  0.0000  0.0000  -23.2416 17.944  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  8  39 o 109.186 9.0040 106.422 0.0000  0.0000  125.848  19.662  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  8  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  8  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  8  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  9  0  o 325.292 3.6678 317.720 137.600 137.600 1081.95  33.741  1037.86  33.741  -0.96  0.88   -0.07 0.77   6.778107       7.335670 
1 1 1 14  9  1  o 165.285 2.6752 156.176 206.800 206.800 266.778  12.504  280.140  12.504  -0.87  -0.44  -0.50 -0.68  -4.042343      5.350431 
1 1 1 14  9  2  o 130.812 2.3494 125.121 262.900 262.900 149.758  8.6381  194.142  8.6381  -0.31  -2.51  0.28  -0.07  -16.96450      4.698863 
1 1 1 14  9  3  o 205.726 2.4530 199.310 15.300  15.300  435.053  14.269  412.193  14.269  0.59   0.16   -0.14 -0.08  5.555908       4.905953 
1 1 1 14  9  4  o 385.733 3.9590 375.873 146.000 146.000 1469.42  43.190  1512.57  43.190  -0.97  0.66   -0.38 0.95   -5.592255      7.918063 
1 1 1 14  9  5  o 381.290 3.8666 371.550 229.000 229.000 1527.31  41.663  1387.96  41.663  -0.94  -1.09  0.02  -0.14  18.27405       7.733124 
1 1 1 14  9  6  o 228.570 3.1154 221.288 307.800 307.800 530.596  20.140  515.802  20.140  0.55   -0.71  0.33  1.28   3.236313       6.230867 
1 1 1 14  9  7  o 212.739 2.3974 206.649 338.500 338.500 431.092  14.413  475.379  14.413  1.65   -0.65  -0.28 0.26   -10.40897      4.794818 
1 1 1 14  9  8  o 239.052 2.6511 233.182 8.8000  8.8000  535.560  17.897  609.771  17.897  2.34   0.36   -0.32 -0.10  -15.52193      5.302105 
1 1 1 14  9  9  o 83.646  1.8407 76.717  300.400 300.400 64.141   4.3429  76.120   4.3429  0.89   -1.52  0.32  0.57   -7.160408      3.681412 
1 1 1 14  9  10 o 196.736 2.9423 189.634 165.400 165.400 438.298  16.274  339.986  16.274  -7.15  1.87   -1.23 0.69   24.98563       5.884656 
1 1 1 14  9  11 o 89.180  1.9919 78.804  144.000 144.000 73.066   5.0110  86.381   5.0110  -0.05  0.03   -0.00 0.00   -7.465256      3.983701 
1 1 1 14  9  12 o 113.172 1.9541 108.070 328.200 328.200 123.605  6.2519  132.816  6.2519  0.38   -0.23  -0.06 0.12   -4.069366      3.908105 
1 1 1 14  9  13 o 438.445 4.7537 427.289 138.700 138.700 1887.63  58.939  1975.63  58.939  -0.53  0.47   -0.02 0.15   -10.03583      9.507356 
1 1 1 14  9  14 o 176.109 2.3708 171.001 23.200  23.200  332.350  11.788  289.447  11.788  3.31   1.42   -0.79 -0.83  12.18106       4.741510 
1 1 1 14  9  15 o 74.863  2.0378 62.396  354.300 354.300 62.471   4.2952  50.063   4.2952  1.71   -0.17  -0.49 0.10   8.287338       4.075642 
1 1 1 14  9  16 o 76.853  1.7586 66.723  206.400 206.400 55.742   3.8179  62.566   3.8179  -1.18  -0.59  -0.61 -0.81  -4.440018      3.517200 
1 1 1 14  9  17 o 272.832 3.1915 266.010 329.400 329.400 758.813  24.626  733.710  24.626  0.39   -0.23  -0.08 0.15   4.600433       6.382987 
1 1 1 14  9  18 o 90.886  2.0578 71.593  46.900  46.900  71.348   5.2496  94.875   5.2496  1.26   1.35   0.02  -0.26  -12.94371      4.115529 
1 1 1 14  9  19 o 133.029 2.0861 129.141 73.800  73.800  162.071  7.8267  192.949  7.8267  0.63   2.19   0.41  -0.26  -11.60558      4.172165 
1 1 1 14  9  20 o 109.433 2.0970 104.241 34.500  34.500  118.976  6.4905  120.837  6.4905  0.21   0.14   -0.40 -1.05  -0.8504028     4.193948 
1 1 1 14  9  21 o 127.966 2.3188 120.089 178.600 178.600 192.758  8.3040  137.589  8.3040  -4.19  0.10   -0.52 0.02   21.55605       4.637697 
1 1 1 14  9  22 o 125.832 2.1749 121.599 133.000 133.000 167.655  7.7313  149.710  7.7313  -0.40  0.43   0.01  0.09   7.130234       4.349802 
1 1 1 14  9  23 o 80.135  4.7589 74.761  305.400 305.400 57.794   10.738  71.872   10.738  0.73   -1.03  0.21  0.60   -8.784271      9.517858 
1 1 1 14  9  24 o 125.010 3.5409 119.621 40.400  40.400  166.175  12.504  147.801  12.504  0.77   0.65   -0.06 -0.39  7.348900       7.081758 
1 1 1 14  9  25 o 113.642 3.5571 109.352 274.900 274.900 119.549  11.406  140.213  11.406  0.09   -1.06  0.28  0.05   -9.091911      7.114146 
1 1 1 14  9  26 o 124.424 3.8063 121.142 338.700 338.700 168.275  13.363  143.315  13.363  0.91   -0.36  -0.17 0.16   10.03009       7.612636 
1 1 1 14  9  27 o 83.644  4.7481 71.087  148.300 148.300 66.050   11.215  75.165   11.215  -0.37  0.23   -0.09 0.19   -5.448860      9.496121 
1 1 1 14  9  28 o 80.378  4.6373 75.453  273.200 273.200 79.986   10.356  51.828   10.356  0.07   -1.24  0.16  0.02   17.51550       9.274587 
1 1 1 14  9  29 o 92.237  3.8641 83.009  312.100 312.100 100.555  9.9743  71.920   9.9743  1.29   -1.43  0.04  0.39   15.52215       7.728220 
1 1 1 14  9  30 o 100.837 3.9333 97.387  189.000 189.000 113.965  11.167  91.630   11.167  -0.71  -0.11  -0.10 -0.03  11.07480       7.866586 
1 1 1 14  9  31 o 159.424 3.3413 155.379 256.100 256.100 275.702  15.033  236.616  15.033  -0.09  -0.38  0.02  -0.01  12.25854       6.682564 
1 1 1 14  9  32 o 155.895 3.1149 151.855 315.200 315.200 224.255  13.697  265.919  13.697  1.03   -1.02  -0.00 0.24   -13.36253      6.229715 
1 1 1 14  9  33 o 37.393  11.719 27.884  0.0000  0.0000  14.747   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  9  34 o 59.665  9.1584 55.308  0.0000  0.0000  36.891   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  9  35 o 59.507  11.726 54.652  0.0000  0.0000  38.895   13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  9  36 o 60.471  11.580 57.969  0.0000  0.0000  40.231   13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  9  37 o 33.073  13.936 26.906  0.0000  0.0000  4.6770   15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  9  38 o 80.466  11.269 77.528  0.0000  0.0000  70.393   18.135  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  9  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  9  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  9  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  10 0  o 197.320 2.4629 193.019 183.200 183.200 383.463  13.745  396.014  13.745  -0.89  -0.05  -1.05 -0.12  -3.180466      4.925900 
1 1 1 14  10 1  o 187.746 2.4317 182.868 298.200 298.200 379.788  12.885  326.815  12.885  0.93   -1.74  0.15  0.22   14.10782       4.863346 
1 1 1 14  10 2  o 104.841 2.3848 97.959  60.400  60.400  116.304  7.0632  103.895  7.0632  0.85   1.49   0.57  -0.96  5.917671       4.769502 
1 1 1 14  10 3  o 236.943 2.5707 231.670 221.600 221.600 564.433  17.228  559.565  17.228  -0.18  -0.16  -0.10 -0.79  1.027222       5.141492 
1 1 1 14  10 4  o 390.526 3.9231 380.767 95.700  95.700  1535.81  43.333  1521.82  43.333  -0.02  0.18   0.24  0.05   1.790283       7.846247 
1 1 1 14  10 5  o 294.327 3.1028 286.614 4.4000  4.4000  837.987  25.819  897.785  25.819  1.31   0.10   -0.28 -0.04  -10.15848      6.205597 
1 1 1 14  10 6  o 180.111 2.1558 172.797 252.000 252.000 336.789  10.977  312.736  10.977  -0.21  -0.65  0.10  -0.07  6.677246       4.311553 
1 1 1 14  10 7  o 480.490 4.8116 468.395 96.400  96.400  2362.01  65.382  2274.43  65.382  -0.07  0.60   0.13  0.03   9.112976       9.623159 
1 1 1 14  10 8  o 175.003 2.1722 168.185 238.100 238.100 324.810  10.738  288.778  10.738  -1.41  -2.27  0.36  -0.74  10.29457       4.344326 
1 1 1 14  10 9  o 419.174 4.2431 408.522 265.100 265.100 1733.05  50.301  1794.09  50.301  -0.04  -0.44  0.09  -0.02  -7.280884      8.486286 
1 1 1 14  10 10 o 70.236  1.8554 58.615  17.900  17.900  45.052   3.6748  53.880   3.6748  1.37   0.44   -0.47 -0.34  -6.285217      3.710728 
1 1 1 14  10 11 o 279.024 2.9815 271.901 351.300 351.300 792.792  23.528  767.451  23.528  0.43   -0.07  -0.14 0.04   4.541077       5.963085 
1 1 1 14  10 12 o 113.130 2.0545 102.511 241.600 241.600 113.106  6.5382  144.031  6.5382  -0.87  -1.61  0.12  -0.18  -13.66798      4.109069 
1 1 1 14  10 13 o 280.924 6.6254 273.808 0.0000  0.0000  793.079  37.225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  10 14 o 139.692 2.1995 130.917 191.500 191.500 188.081  8.6858  202.780  8.6858  -1.21  -0.25  -0.67 -0.28  -5.261230      4.399003 
1 1 1 14  10 15 o 57.380  2.1774 51.024  4.0000  4.0000  34.314   3.5316  31.641   3.5316  0.31   0.02   -0.23 -0.03  2.328827       4.354758 
1 1 1 14  10 16 o 165.176 2.2475 160.837 268.300 268.300 277.611  10.499  268.830  10.499  -0.01  -0.33  0.20  -0.01  2.658127       4.495097 
1 1 1 14  10 17 o 67.178  2.1796 58.060  177.900 177.900 52.449   4.1043  38.466   4.1043  -2.64  0.10   -0.84 0.06   10.40749       4.359176 
1 1 1 14  10 18 o 191.968 2.5693 187.376 203.300 203.300 389.285  13.935  349.674  13.935  -2.14  -0.92  -0.53 -0.56  10.31709       5.138634 
1 1 1 14  10 19 o 194.488 2.5275 189.157 5.4000  5.4000  358.360  13.888  400.166  13.888  3.00   0.28   -1.14 -0.22  -10.74779      5.054990 
1 1 1 14  10 20 o 205.306 2.6728 200.146 299.800 299.800 404.796  15.510  440.350  15.510  0.57   -0.99  0.14  0.23   -8.658890      5.345569 
1 1 1 14  10 21 o 71.790  2.2891 63.825  19.700  19.700  46.388   4.6292  57.126   4.6292  0.28   0.10   -0.02 -0.01  -7.478683      4.578228 
1 1 1 14  10 22 o 56.348  4.0131 46.566  236.300 236.300 31.307   6.3950  32.500   6.3950  -0.09  -0.13  0.22  -0.52  -1.058697      8.026175 
1 1 1 14  10 23 o 145.908 3.5977 142.253 187.100 187.100 207.313  14.842  220.342  14.842  -0.37  -0.05  -0.14 -0.04  -4.464676      7.195408 
1 1 1 14  10 24 o 202.004 3.8677 196.883 5.4000  5.4000  415.963  22.096  404.032  22.096  0.20   0.02   -0.12 -0.02  2.953186       7.735334 
1 1 1 14  10 25 o 64.610  9.1593 55.510  0.0000  0.0000  42.379   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  10 26 o 88.952  6.9747 83.720  0.0000  0.0000  79.842   12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  10 27 o 37.938  11.720 27.140  0.0000  0.0000  14.842   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  10 28 o 66.528  5.4519 59.531  0.0000  0.0000  44.574   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  10 29 o 140.204 3.2167 136.654 180.800 180.800 187.222  12.742  208.411  12.742  -0.07  -0.00  -0.00 -0.00  -7.556671      6.433490 
1 1 1 14  10 30 f 123.881 3.7250 120.665 321.900 321.900 144.318  13.029  165.555  13.029  0.59   -0.46  -0.04 0.18   -8.571617      7.450061 
1 1 1 14  10 31 o 107.271 2.9177 104.145 335.500 335.500 106.282  8.8290  125.658  8.8290  0.84   -0.38  -0.13 0.15   -9.031334      5.835353 
1 1 1 14  10 32 o 33.569  11.607 29.088  0.0000  0.0000  11.024   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  10 33 f 73.125  7.3421 69.078  0.0000  0.0000  54.740   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  10 34 o 72.683  9.2253 67.904  0.0000  0.0000  55.074   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  10 35 o 40.773  13.855 36.672  0.0000  0.0000  17.849   13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  10 36 o 107.040 7.8693 104.331 0.0000  0.0000  118.976  16.847  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  10 37 o 36.371  14.671 31.514  0.0000  0.0000  10.213   16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  10 38 o 30.097  13.670 23.625  0.0000  0.0000  -5.1542  17.897  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  10 39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  10 40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  11 0  o 99.542  2.0221 96.056  114.600 114.600 116.781  5.6314  82.992   5.6314  -3.03  6.60   1.39  1.61   16.97203       4.044250 
1 1 1 14  11 1  o 136.444 2.0908 132.524 82.200  82.200  211.418  8.0176  162.835  8.0176  0.65   4.78   0.84  -0.23  17.80330       4.181691 
1 1 1 14  11 2  o 321.677 3.4096 313.927 306.300 306.300 1027.74  31.021  1046.83  31.021  0.38   -0.51  0.26  0.84   -2.967163      6.819134 
1 1 1 14  11 3  o 260.054 2.9813 253.555 338.900 338.900 641.746  21.905  714.334  21.905  1.41   -0.55  -0.14 0.13   -13.95642      5.962680 
1 1 1 14  11 4  o 274.297 3.0089 267.633 278.700 278.700 775.135  23.337  732.899  23.337  0.21   -1.35  0.50  0.16   7.698914       6.017807 
1 1 1 14  11 5  o 460.782 4.6304 449.000 231.200 231.200 2254.77  60.276  2015.01  60.276  -1.67  -2.08  0.07  -0.30  26.01724       9.260822 
1 1 1 14  11 6  o 232.788 2.5848 226.379 287.200 287.200 579.848  16.990  506.782  16.990  1.57   -5.09  1.35  0.92   15.69357       5.169539 
1 1 1 14  11 7  o 181.741 2.1171 176.447 9.3000  9.3000  337.171  10.881  324.142  10.881  0.03   0.00   -0.00 -0.00  3.584396       4.234157 
1 1 1 14  11 8  o 84.502  1.7802 76.483  42.100  42.100  66.671   4.2474  76.406   4.2474  0.24   0.22   -0.00 -0.03  -5.760651      3.560436 
1 1 1 14  11 9  o 113.031 2.2487 104.514 47.100  47.100  150.617  7.1109  107.045  7.1109  3.59   3.87   0.07  -0.94  19.27440       4.497310 
1 1 1 14  11 10 o 254.161 2.8031 247.562 115.900 115.900 672.337  20.140  622.465  20.140  -0.59  1.22   0.19  0.24   9.811035       5.606203 
1 1 1 14  11 11 o 283.348 3.0562 276.070 189.500 189.500 741.871  24.435  870.058  24.435  -3.04  -0.51  -0.31 -0.11  -22.62003      6.112382 
1 1 1 14  11 12 o 193.864 2.3587 188.928 228.200 228.200 373.823  12.933  378.929  12.933  -0.08  -0.09  0.01  -0.11  -1.317032      4.717400 
1 1 1 14  11 13 o 167.112 2.2314 161.996 255.000 255.000 280.427  10.547  278.852  10.547  -0.02  -0.07  0.27  -0.15  0.4712067      4.462809 
1 1 1 14  11 14 o 108.817 1.9392 99.287  206.300 206.300 114.299  5.9655  122.842  5.9655  -0.38  -0.19  -0.08 -0.11  -3.925209      3.878355 
1 1 1 14  11 15 o 90.018  2.5921 80.157  19.000  19.000  75.261   6.5859  87.335   6.5859  1.48   0.51   -0.65 -0.50  -6.706535      5.184130 
1 1 1 14  11 16 o 24.815  4.3822 1.5922  316.000 316.000 5.0110   3.1021  7.8745   3.1021  0.19   -0.18  -0.00 0.07   -5.308187      8.764498 
1 1 1 14  11 17 o 209.669 2.7362 204.544 4.1000  4.1000  437.868  16.226  443.309  16.226  0.20   0.01   -0.36 -0.05  -1.297394      5.472339 
1 1 1 14  11 18 o 182.397 2.5190 177.637 2.1000  2.1000  315.552  12.981  351.536  12.981  1.32   0.05   -0.26 -0.02  -9.864182      5.037912 
1 1 1 14  11 19 o 200.590 2.6762 195.508 351.400 351.400 417.681  15.176  388.999  15.176  0.49   -0.07  -0.07 0.02   7.149445       5.352373 
1 1 1 14  11 20 o 157.721 2.3872 152.817 88.900  88.900  238.811  10.642  259.762  10.642  0.01   0.35   0.04  -0.00  -6.641754      4.774492 
1 1 1 14  11 21 o 159.480 2.9464 155.171 18.800  18.800  272.695  13.267  238.000  13.267  1.64   0.56   -0.34 -0.26  10.87762       5.892746 
1 1 1 14  11 22 o 169.809 3.5889 165.461 173.500 173.500 279.043  17.228  300.184  17.228  -0.59  0.07   -0.21 0.05   -6.225159      7.177765 
1 1 1 14  11 23 o 162.912 3.6757 157.129 237.400 237.400 245.350  16.894  288.922  16.894  -0.58  -0.91  0.06  -0.14  -13.37292      7.351422 
1 1 1 14  11 24 o 172.488 3.9857 167.484 155.100 155.100 262.769  19.328  338.077  19.328  -1.54  0.72   -0.10 0.12   -21.83014      7.971316 
1 1 1 14  11 25 o 39.119  11.007 23.253  0.0000  0.0000  16.131   8.9721  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  11 26 o 27.440  10.862 7.5679  0.0000  0.0000  4.4383   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  11 27 o 33.130  9.9033 25.917  0.0000  0.0000  11.406   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  11 28 o 134.794 3.4805 131.315 358.500 358.500 165.173  13.220  201.634  13.220  1.56   -0.04  -0.30 0.02   -13.52481      6.961023 
1 1 1 14  11 29 f 80.110  5.8084 74.338  0.0000  0.0000  64.905   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  11 30 o 106.386 2.6907 103.091 307.500 307.500 102.607  8.0654  125.562  8.0654  1.16   -1.51  0.14  0.53   -10.78865      5.381451 
1 1 1 14  11 31 f 38.240  11.425 34.035  0.0000  0.0000  15.701   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  11 32 o 29.796  11.252 16.020  0.0000  0.0000  7.3018   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  11 33 o 24.258  10.989 16.144  0.0000  0.0000  -5.0588  11.454  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  11 34 o 40.378  13.280 35.957  0.0000  0.0000  17.849   12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  11 35 o 129.308 7.2892 126.034 0.0000  0.0000  172.904  18.851  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  11 36 o 86.584  10.004 84.006  0.0000  0.0000  80.033   17.324  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  11 37 o 42.440  15.341 39.414  0.0000  0.0000  20.187   16.751  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  11 38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  12 0  o 132.080 1.9441 123.664 28.900  28.900  184.645  7.2541  164.839  7.2541  0.87   0.48   -0.11 -0.18  7.497543       3.888253 
1 1 1 14  12 1  o 105.814 2.1851 101.062 55.100  55.100  109.431  6.5382  114.776  6.5382  0.16   0.23   0.06  -0.15  -2.525719      4.370130 
1 1 1 14  12 2  o 212.561 2.6676 207.182 130.100 130.100 443.261  16.035  461.969  16.035  -0.44  0.52   0.06  0.36   -4.400589      5.335161 
1 1 1 14  12 3  o 244.801 3.1158 238.917 253.400 253.400 610.677  21.571  590.681  21.571  -0.35  -1.17  1.35  -0.88  4.084229       6.231512 
1 1 1 14  12 4  o 78.655  1.9838 71.173  297.700 297.700 69.391   4.3906  54.883   4.3906  1.09   -2.07  0.45  0.65   9.222588       3.967549 
1 1 1 14  12 5  o 83.509  1.9203 75.601  94.500  94.500  67.434   4.5338  72.207   4.5338  -0.03  0.34   0.17  0.03   -2.857422      3.840647 
1 1 1 14  12 6  o 166.113 2.2756 161.825 151.100 151.100 270.691  10.690  281.954  10.690  -0.37  0.20   -0.11 0.18   -3.390121      4.551292 
1 1 1 14  12 7  o 52.765  2.1464 44.858  68.100  68.100  36.604   3.1021  20.330   3.1021  1.82   4.54   0.94  -0.90  15.42105       4.292893 
1 1 1 14  12 8  o 308.805 3.4055 300.953 302.600 302.600 924.797  29.732  988.843  29.732  0.46   -0.71  0.06  0.12   -10.36993      6.810988 
1 1 1 14  12 9  o 138.641 1.9762 134.617 261.500 261.500 177.629  7.7313  207.791  7.7313  -0.39  -2.59  0.68  -0.21  -10.87761      3.952301 
1 1 1 14  12 10 o 149.656 2.2571 144.898 148.300 148.300 235.852  9.5448  212.993  9.5448  -1.75  1.08   -0.43 0.87   7.637497       4.514230 
1 1 1 14  12 11 o 221.387 2.6830 215.858 269.200 269.200 497.905  16.799  484.352  16.799  -0.00  -0.32  0.17  -0.00  3.061081       5.365915 
1 1 1 14  12 12 o 242.164 2.7104 236.173 318.200 318.200 585.383  18.565  590.013  18.565  0.09   -0.08  -0.03 0.23   -0.9558258     5.420821 
1 1 1 14  12 13 o 170.141 2.3462 165.382 110.000 110.000 267.016  11.263  313.833  11.263  -1.05  2.90   0.53  0.45   -13.75842      4.692363 
1 1 1 14  12 14 o 68.054  2.3060 53.436  167.900 167.900 45.720   4.4383  47.056   4.4383  -0.06  0.01   -0.06 0.02   -0.9817734     4.611992 
1 1 1 14  12 15 o 72.353  2.2149 59.886  118.500 118.500 44.097   4.4861  61.469   4.4861  -0.28  0.51   0.02  0.03   -12.00478      4.429800 
1 1 1 14  12 16 o 177.443 2.4162 172.607 280.600 280.600 325.526  12.122  305.434  12.122  0.13   -0.71  0.22  0.08   5.661484       4.832406 
1 1 1 14  12 17 o 169.982 2.8504 165.721 319.200 319.200 278.661  13.697  300.805  13.697  0.59   -0.51  -0.03 0.23   -6.513611      5.700863 
1 1 1 14  12 18 o 148.616 2.2824 143.936 271.500 271.500 225.783  9.5925  216.715  9.5925  0.01   -0.31  0.14  0.01   3.050674       4.564791 
1 1 1 14  12 19 o 70.605  2.3899 59.313  296.400 296.400 49.442   4.7724  50.444   4.7724  0.03   -0.06  0.07  0.09   -0.7097244     4.779740 
1 1 1 14  12 20 o 198.235 3.2897 193.108 205.400 205.400 344.377  18.326  447.700  18.326  -2.46  -1.17  -0.15 -0.18  -26.06067      6.579464 
1 1 1 14  12 21 o 208.927 3.9016 203.640 188.400 188.400 428.133  23.051  449.847  23.051  -0.26  -0.04  -0.06 -0.02  -5.196671      7.803260 
1 1 1 14  12 22 o 55.254  7.2553 45.740  0.0000  0.0000  30.830   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  12 23 o 103.246 4.2986 99.319  289.300 289.300 109.288  12.551  105.566  12.551  0.01   -0.04  0.01  0.01   1.802727       8.597151 
1 1 1 14  12 24 o 121.256 4.2077 118.178 202.200 202.200 156.917  14.413  139.784  14.413  -0.24  -0.10  -0.03 -0.03  7.064781       8.415493 
1 1 1 14  12 25 o 108.384 3.9085 105.573 17.000  17.000  115.349  11.979  121.506  11.979  0.18   0.06   -0.10 -0.07  -2.840096      7.817058 
1 1 1 14  12 26 o 134.409 3.2165 131.153 27.600  27.600  161.880  12.170  202.684  12.170  2.05   1.07   -0.27 -0.39  -15.17906      6.432978 
1 1 1 14  12 27 o 129.862 3.3917 125.598 333.400 333.400 166.366  12.456  173.477  12.456  0.08   -0.04  -0.01 0.02   -2.737869      6.783478 
1 1 1 14  12 28 o 56.960  6.7029 51.701  0.0000  0.0000  32.977   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  12 29 o 37.815  10.613 29.765  0.0000  0.0000  15.415   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  12 30 o 29.170  10.606 7.1137  0.0000  0.0000  7.5881   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  12 31 o 103.092 4.8376 100.481 0.0000  0.0000  107.522  9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  12 32 o 128.028 5.5728 124.785 0.0000  0.0000  166.700  14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  12 33 o 25.298  11.241 13.057  0.0000  0.0000  -2.5294  11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  12 34 o 53.795  13.916 47.951  0.0000  0.0000  33.932   15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  12 35 o 91.925  8.4883 88.867  0.0000  0.0000  88.719   15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  12 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  12 37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  13 0  o 134.219 2.4535 129.061 310.200 310.200 203.973  9.2585  158.348  9.2585  1.76   -2.08  0.06  0.36   16.99614       4.907072 
1 1 1 14  13 1  o 176.241 2.3679 172.071 142.300 142.300 292.930  11.788  329.773  11.788  -2.04  1.58   -0.21 0.82   -10.45247      4.735721 
1 1 1 14  13 2  o 210.929 2.7135 205.602 274.300 274.300 463.974  16.178  427.990  16.178  0.03   -0.45  0.04  0.01   8.529877       5.426904 
1 1 1 14  13 3  o 162.008 2.3865 156.755 246.300 246.300 273.745  10.929  252.222  10.929  -0.10  -0.24  0.01  -0.02  6.642746       4.773051 
1 1 1 14  13 4  o 154.567 2.1396 149.867 276.800 276.800 240.911  9.3539  237.523  9.3539  0.00   -0.04  0.02  0.00   1.096100       4.279262 
1 1 1 14  13 5  o 54.413  2.4709 48.216  325.700 325.700 25.341   3.7702  34.314   3.7702  1.18   -0.81  -0.16 0.40   -8.244534      4.941885 
1 1 1 14  13 6  o 249.453 2.8563 243.192 139.500 139.500 650.097  20.140  597.935  20.140  -0.64  0.55   -0.02 0.11   10.45534       5.712576 
1 1 1 14  13 7  o 40.703  2.7679 32.896  109.000 109.000 25.676   2.9112  9.4971   2.9112  -1.41  4.09   0.60  0.47   19.87372       5.535824 
1 1 1 14  13 8  o 167.613 2.3255 163.663 141.700 141.700 284.674  11.024  278.136  11.024  -0.35  0.28   -0.17 0.69   1.950378       4.651018 
1 1 1 14  13 9  o 154.198 2.1685 149.018 227.900 227.900 226.785  9.4494  249.692  9.4494  -0.93  -1.03  0.05  -0.45  -7.427979      4.336976 
1 1 1 14  13 10 o 57.066  3.1422 49.041  180.600 180.600 35.411   5.0588  30.018   5.0588  -0.21  -0.00  -0.04 -0.00  4.725071       6.284455 
1 1 1 14  13 11 o 163.384 2.1795 159.818 319.500 319.500 273.650  10.070  261.051  10.070  0.81   -0.69  -0.16 0.98   3.855698       4.358992 
1 1 1 14  13 12 o 144.512 2.3480 140.382 136.700 136.700 201.587  9.5925  216.906  9.5925  -0.88  0.82   -0.04 0.71   -5.300385      4.696049 
1 1 1 14  13 13 o 94.727  2.0420 90.142  87.800  87.800  73.113   5.3928  108.286  5.3928  0.19   4.79   0.83  -0.06  -18.56536      4.084091 
1 1 1 14  13 14 o 123.261 2.1497 118.800 342.100 342.100 156.249  7.4927  148.088  7.4927  0.59   -0.19  -0.37 0.27   3.310379       4.299459 
1 1 1 14  13 15 o 212.997 3.1802 207.289 181.300 181.300 480.486  19.137  430.471  19.137  -2.10  -0.05  -0.59 -0.03  11.74074       6.360465 
1 1 1 14  13 16 o 116.081 2.0445 112.032 91.700  91.700  150.379  6.6814  120.312  6.6814  -0.05  1.60   0.19  0.01   12.95053       4.089008 
1 1 1 14  13 17 o 124.073 2.3879 120.554 315.400 315.400 131.193  8.3040  179.109  8.3040  2.14   -2.10  -0.01 0.39   -19.30925      4.775782 
1 1 1 14  13 18 o 220.790 2.8811 215.158 304.900 304.900 484.972  17.992  492.942  17.992  0.08   -0.11  0.04  0.10   -1.804855      5.762295 
1 1 1 14  13 19 o 87.210  2.8691 81.808  198.400 198.400 70.870   7.0632  81.895   7.0632  -0.72  -0.24  -0.21 -0.16  -6.320534      5.738176 
1 1 1 14  13 20 o 35.945  10.662 28.058  0.0000  0.0000  13.410   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  13 21 o 177.494 3.8422 173.077 359.000 359.000 327.769  19.281  306.532  19.281  0.53   -0.01  -0.20 0.01   5.982498       7.684312 
1 1 1 14  13 22 o 194.821 3.9867 189.885 234.700 234.700 398.973  21.953  366.282  21.953  -0.12  -0.16  0.01  -0.01  8.389999       7.973457 
1 1 1 14  13 23 o 133.544 3.5633 129.565 350.600 350.600 176.770  13.458  182.354  13.458  0.07   -0.01  -0.03 0.01   -2.090607      7.126697 
1 1 1 14  13 24 o 101.676 5.6325 97.588  0.0000  0.0000  104.325  11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  13 25 o 65.958  5.2819 59.932  0.0000  0.0000  43.906   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  13 26 o 71.966  5.4378 67.870  0.0000  0.0000  52.353   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  13 27 o 97.092  4.9153 94.312  0.0000  0.0000  95.210   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  13 28 o 151.009 3.2757 147.184 218.600 218.600 221.297  13.983  239.241  13.983  -0.15  -0.12  -0.00 -0.02  -5.941452      6.551490 
1 1 1 14  13 29 o 87.198  5.8014 82.232  0.0000  0.0000  77.313   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  13 30 o 73.091  5.8112 69.458  0.0000  0.0000  54.358   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  13 31 o 121.425 5.4239 118.352 0.0000  0.0000  150.092  13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  13 32 o 62.083  9.3399 55.851  0.0000  0.0000  40.756   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  13 33 o 44.032  14.733 39.919  0.0000  0.0000  22.096   15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  13 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  13 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  13 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  14 0  o 98.506  1.8234 93.039  317.500 317.500 107.761  5.0588  87.049   5.0588  1.08   -0.99  -0.02 0.23   10.51315       3.646868 
1 1 1 14  14 1  o 152.158 2.1229 147.809 159.800 159.800 250.313  9.1153  214.042  9.1153  -1.44  0.53   -0.16 0.14   11.91867       4.245823 
1 1 1 14  14 2  o 247.127 3.1544 241.078 174.200 174.200 614.925  22.049  610.057  22.049  -0.15  0.02   -0.45 0.09   0.9848633      6.308813 
1 1 1 14  14 3  o 147.024 2.3728 142.711 4.3000  4.3000  185.122  9.7834  250.361  9.7834  6.93   0.52   -1.36 -0.21  -22.18639      4.745689 
1 1 1 14  14 4  o 178.823 2.3592 174.555 161.500 161.500 326.385  11.931  314.263  11.931  -0.65  0.22   -0.46 0.35   3.389359       4.718438 
1 1 1 14  14 5  o 47.867  2.6285 39.842  121.500 121.500 26.344   3.5316  19.805   3.5316  -0.56  0.92   0.17  0.34   6.829571       5.256999 
1 1 1 14  14 6  o 161.980 2.6876 157.792 218.800 218.800 261.003  12.313  264.869  12.313  -0.09  -0.07  -0.03 -0.15  -1.193237      5.375139 
1 1 1 14  14 7  o 133.398 2.4148 128.719 44.200  44.200  198.962  9.0676  158.683  9.0676  3.20   3.11   -0.04 -1.23  15.09737       4.829636 
1 1 1 14  14 8  o 111.811 2.0236 104.429 172.300 172.300 119.692  6.3950  130.764  6.3950  -0.98  0.13   -0.48 0.13   -4.951218      4.047274 
1 1 1 14  14 9  o 146.099 2.2832 142.015 334.000 334.000 235.041  9.4016  193.521  9.4016  2.85   -1.39  -0.41 0.53   14.20952       4.566493 
1 1 1 14  14 10 o 213.668 2.6770 208.234 279.900 279.900 457.769  16.178  457.340  16.178  0.00   -0.01  0.09  0.03   0.1005096      5.354051 
1 1 1 14  14 11 o 325.491 3.6608 317.612 88.300  88.300  1035.28  33.693  1093.21  33.693  0.06   2.01   1.10  -0.07  -8.899933      7.321673 
1 1 1 14  14 12 o 126.884 2.1023 121.092 342.000 342.000 154.960  7.5404  167.607  7.5404  0.50   -0.16  -0.12 0.08   -4.983635      4.204595 
1 1 1 14  14 13 o 80.485  2.0876 75.160  57.100  57.100  57.030   4.7247  73.209   4.7247  1.06   1.64   0.23  -0.50  -10.05065      4.175285 
1 1 1 14  14 14 o 101.134 2.9035 96.155  295.100 295.100 90.103   8.2563  115.874  8.2563  0.60   -1.28  0.15  0.18   -12.74097      5.807060 
1 1 1 14  14 15 o 227.301 3.2078 221.570 300.300 300.300 476.382  20.569  562.571  20.569  1.22   -2.09  0.16  0.29   -18.95938      6.415520 
1 1 1 14  14 16 o 146.926 2.3214 143.204 300.200 300.200 207.122  9.6403  225.687  9.6403  0.11   -0.19  0.01  0.02   -6.317657      4.642746 
1 1 1 14  14 17 o 41.483  3.3339 33.754  95.600  95.600  20.474   3.8657  14.365   3.8657  -0.11  1.11   0.48  0.10   7.362938       6.667738 
1 1 1 14  14 18 o 46.711  3.7213 41.404  110.900 110.900 21.476   4.9156  22.430   4.9156  -0.02  0.06   0.06  0.06   -1.021687      7.442501 
1 1 1 14  14 19 o 45.096  6.1909 31.606  0.0000  0.0000  20.521   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  14 20 o 24.619  9.2397 14.399  0.0000  0.0000  4.6770   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  14 21 o 75.262  5.5167 71.226  0.0000  0.0000  57.126   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  14 22 o 146.542 3.9580 142.833 161.500 161.500 200.680  16.369  233.562  16.369  -0.16  0.05   -0.00 0.00   -11.21925      7.916064 
1 1 1 14  14 23 o 127.380 5.1141 124.146 0.0000  0.0000  163.741  13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  14 24 o 50.785  6.0612 46.215  0.0000  0.0000  26.153   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  14 25 o 78.448  3.5918 73.464  201.700 201.700 70.202   7.9222  54.692   7.9222  -0.50  -0.20  -0.05 -0.05  9.885773       7.183530 
1 1 1 14  14 26 o 242.165 5.1633 236.031 0.0000  0.0000  593.401  25.007  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  14 27 f 43.052  8.6738 28.485  0.0000  0.0000  19.853   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  14 28 o 98.139  5.2276 95.655  0.0000  0.0000  97.691   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  14 29 o 20.331  9.2028 17.000  0.0000  0.0000  -3.6270  8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  14 30 o 100.086 7.4147 97.551  0.0000  0.0000  103.752  14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  14 31 o 28.078  12.508 20.349  0.0000  0.0000  -2.5771  14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  14 32 o 30.065  13.789 18.754  0.0000  0.0000  -7.6359  18.946  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  14 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  14 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  15 0  o 189.612 2.6166 184.408 183.900 183.900 432.619  13.840  294.601  13.840  -9.47  -0.65  -1.02 -0.14  36.39485       5.233163 
1 1 1 14  15 1  o 58.330  2.4387 46.377  341.600 341.600 30.830   4.0088  37.511   4.0088  0.93   -0.31  -0.34 0.25   -5.727249      4.877341 
1 1 1 14  15 2  o 87.503  1.8552 83.260  334.000 334.000 70.918   4.5815  82.610   4.5815  1.62   -0.79  -0.53 0.67   -6.681160      3.710407 
1 1 1 14  15 3  o 58.782  2.3546 53.681  93.900  93.900  35.698   3.9134  33.550   3.9134  -0.01  0.17   0.12  0.02   1.826740       4.709219 
1 1 1 14  15 4  o 97.176  1.8775 92.170  204.700 204.700 89.292   5.1542  99.934   5.1542  -1.18  -0.54  -0.44 -0.51  -5.475891      3.754967 
1 1 1 14  15 5  o 170.915 2.6053 166.733 192.700 192.700 265.537  12.551  321.279  12.551  -2.78  -0.63  -0.42 -0.20  -16.30688      5.210535 
1 1 1 14  15 6  o 382.788 4.2981 373.211 0.6000  0.6000  1554.56  46.483  1395.12  46.483  2.59   0.03   -0.41 -0.01  20.82697       8.596184 
1 1 1 14  15 7  o 193.254 2.6914 188.218 166.700 166.700 336.407  14.651  414.293  14.651  -2.46  0.58   -0.25 0.12   -20.15108      5.382738 
1 1 1 14  15 8  f 135.316 2.2207 131.980 216.300 216.300 190.276  8.4949  176.674  8.4949  -0.46  -0.34  -0.06 -0.19  5.025772       4.441375 
1 1 1 14  15 9  o 196.631 2.8756 191.551 274.000 274.000 399.498  15.988  376.257  15.988  0.04   -0.58  0.18  0.02   5.909943       5.751253 
1 1 1 14  15 10 o 102.075 2.1887 98.324  204.100 204.100 122.699  6.2519  87.526   6.2519  -4.13  -1.85  -0.69 -0.78  17.22885       4.377444 
1 1 1 14  15 11 o 277.632 3.2651 270.568 62.400  62.400  747.264  25.628  800.762  25.628  0.45   0.86   0.12  -0.18  -9.634796      6.530164 
1 1 1 14  15 12 o 100.198 2.4814 93.771  32.100  32.100  92.728   7.0154  108.859  7.0154  0.33   0.21   -0.02 -0.03  -8.049461      4.962882 
1 1 1 14  15 13 o 128.824 2.2886 125.511 335.700 335.700 149.233  8.3040  184.310  8.3040  1.50   -0.68  -0.15 0.17   -13.61441      4.577154 
1 1 1 14  15 14 o 120.156 2.1907 116.272 221.100 221.100 143.984  7.4450  145.368  7.4450  -0.08  -0.07  -0.07 -0.53  -0.5759201     4.381315 
1 1 1 14  15 15 f 173.145 2.5389 168.487 119.200 119.200 339.509  12.361  264.201  12.361  -2.27  4.06   0.40  0.65   21.74731       5.077897 
1 1 1 14  15 16 o 90.459  2.0472 85.915  223.200 223.200 71.300   5.2019  93.444   5.2019  -1.63  -1.53  -0.03 -0.48  -12.23985      4.094332 
1 1 1 14  15 17 o 77.638  2.8889 73.926  256.200 256.200 52.592   6.2996  69.057   6.2996  -0.21  -0.84  0.11  -0.06  -10.60361      5.777815 
1 1 1 14  15 18 o 62.726  3.3096 56.065  0.0000  0.0000  39.468   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  15 19 o 135.697 3.7356 132.218 139.800 139.800 154.912  14.174  219.292  14.174  -2.25  1.90   -0.06 0.37   -23.72197      7.471262 
1 1 1 14  15 20 o 146.292 3.6970 142.650 70.700  70.700  201.968  15.272  230.603  15.272  0.31   0.90   0.18  -0.14  -9.786697      7.393999 
1 1 1 14  15 21 o 154.021 3.7086 150.208 109.100 109.100 214.281  16.083  266.444  16.083  -0.57  1.66   0.20  0.16   -16.93349      7.417218 
1 1 1 14  15 22 o 68.037  3.7757 64.583  16.800  16.800  34.982   7.0632  60.371   7.0632  1.29   0.39   -0.11 -0.07  -18.65826      7.551339 
1 1 1 14  15 23 f 143.217 3.1552 139.577 2.9000  2.9000  188.844  12.742  225.735  12.742  1.15   0.06   -0.14 -0.01  -12.87929      6.310393 
1 1 1 14  15 24 o 151.179 4.9404 147.350 0.0000  0.0000  231.223  14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  15 25 o 49.438  7.1435 45.506  0.0000  0.0000  25.055   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  15 26 o 31.710  9.4963 27.902  0.0000  0.0000  10.738   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  15 27 o 78.970  6.5268 71.333  0.0000  0.0000  63.998   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  15 28 o 62.834  7.3294 56.840  0.0000  0.0000  40.900   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  15 29 o 150.891 6.1359 147.070 0.0000  0.0000  233.466  18.517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  15 30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  15 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  15 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  16 0  o 51.586  2.5205 40.525  285.000 285.000 21.810   3.6270  32.023   3.6270  0.13   -0.50  0.04  0.02   -9.898922      5.040909 
1 1 1 14  16 1  o 185.864 2.4787 181.317 240.100 240.100 339.843  13.029  352.681  13.029  -0.25  -0.43  0.17  -0.30  -3.453537      4.957309 
1 1 1 14  16 2  o 127.404 2.3840 123.952 269.900 269.900 160.353  8.5903  164.982  8.5903  -0.00  -0.20  0.20  -0.00  -1.816750      4.768089 
1 1 1 14  16 3  o 170.938 2.4578 166.645 342.800 342.800 293.408  11.883  292.310  11.883  0.02   -0.01  -0.06 0.04   0.3210602      4.915693 
1 1 1 14  16 4  o 75.722  2.5928 68.318  180.200 180.200 52.401   5.5360  62.805   5.5360  -0.12  -0.00  -0.01 -0.00  -6.869766      5.185606 
1 1 1 14  16 5  o 122.709 2.0690 119.441 319.500 319.500 164.887  7.1586  137.398  7.1586  0.58   -0.49  -0.01 0.07   11.20087       4.138028 
1 1 1 14  16 6  o 223.779 3.2031 218.118 99.400  99.400  467.744  20.235  539.234  20.235  -0.25  1.54   0.18  0.06   -15.97348      6.406168 
1 1 1 14  16 7  o 192.563 2.6375 187.686 262.700 262.700 374.491  14.365  369.289  14.365  -0.00  -0.03  0.01  -0.00  1.350708       5.275011 
1 1 1 14  16 8  o 87.508  2.2004 83.129  255.500 255.500 80.797   5.4405  72.779   5.4405  -0.18  -0.69  0.32  -0.18  4.581116       4.400758 
1 1 1 14  16 9  o 83.774  2.5661 77.299  45.300  45.300  64.046   6.0610  77.027   6.0610  0.61   0.62   0.00  -0.21  -7.747620      5.132296 
1 1 1 14  16 10 o 83.034  2.1151 78.941  160.800 160.800 72.350   4.9633  65.907   4.9633  -0.24  0.08   -0.05 0.04   3.879601       4.230161 
1 1 1 14  16 11 o 91.240  2.1115 86.452  215.300 215.300 88.862   5.4405  78.172   5.4405  -0.53  -0.38  -0.06 -0.17  5.858292       4.222936 
1 1 1 14  16 12 o 150.045 2.4653 145.873 262.200 262.200 199.153  10.404  254.226  10.404  -0.60  -4.42  0.93  -0.26  -18.35239      4.930561 
1 1 1 14  16 13 o 69.729  2.3030 64.984  88.600  88.600  52.210   4.5338  45.433   4.5338  0.01   0.47   0.15  -0.01  4.859383       4.605979 
1 1 1 14  16 14 o 109.690 2.4814 106.495 63.300  63.300  150.665  7.5404  94.112   7.5404  2.63   5.22   0.50  -0.68  25.77852       4.962813 
1 1 1 14  16 15 o 19.927  5.2103 9.1375  0.0000  0.0000  4.1520   2.0999  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  16 16 o 91.335  3.0001 86.196  109.700 109.700 77.313   7.7313  90.819   7.7313  -0.27  0.75   0.17  0.14   -7.393623      6.000230 
1 1 1 14  16 17 o 87.615  3.0776 81.501  0.0000  0.0000  77.027   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  16 18 o 83.211  3.0110 79.450  0.0000  0.0000  69.486   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  16 19 o 101.031 3.6845 97.890  0.0000  0.0000  102.655  7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  16 20 o 183.436 3.6163 178.790 0.0000  0.0000  338.411  13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  16 21 o 173.684 4.3002 169.286 0.0000  0.0000  304.336  14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  16 22 o 74.643  4.4756 71.210  0.0000  0.0000  56.267   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  16 23 o 36.374  8.1993 31.512  0.0000  0.0000  14.222   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  16 24 o 51.520  7.0400 47.501  0.0000  0.0000  27.346   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  16 25 o 79.201  7.3212 77.147  0.0000  0.0000  64.857   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  16 26 o 27.712  12.108 14.062  0.0000  0.0000  -0.1432  12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  16 27 o 29.187  13.243 16.354  0.0000  0.0000  -5.2019  16.703  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  16 28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  16 29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  16 30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  17 0  o 87.795  2.0180 81.420  158.100 158.100 77.933   5.0110  76.549   5.0110  -0.14  0.05   -0.36 0.35   0.7882080      4.036057 
1 1 1 14  17 1  o 146.946 2.5725 143.191 116.800 116.800 221.058  10.690  212.324  10.690  -0.11  0.21   0.06  0.08   2.971664       5.144918 
1 1 1 14  17 2  o 89.208  2.0687 82.711  356.500 356.500 72.350   5.2019  87.526   5.2019  1.14   -0.07  -0.26 0.03   -8.506096      4.137389 
1 1 1 14  17 3  o 104.967 2.4353 100.330 269.500 269.500 121.124  7.2063  100.411  7.2063  -0.01  -0.89  0.13  -0.00  9.866035       4.870618 
1 1 1 14  17 4  o 92.302  2.1805 86.241  324.200 324.200 92.298   5.6792  78.792   5.6792  0.98   -0.71  -0.13 0.39   7.316185       4.360979 
1 1 1 14  17 5  o 114.761 2.0167 110.803 110.900 110.900 124.560  6.5382  139.641  6.5382  -0.45  1.17   0.39  0.35   -6.570511      4.033491 
1 1 1 14  17 6  o 71.945  2.2775 67.947  338.000 338.000 54.787   4.6292  49.108   4.6292  0.54   -0.22  -0.25 0.24   3.946884       4.554960 
1 1 1 14  17 7  o 98.474  2.0462 95.294  287.300 287.300 106.854  5.6792  88.003   5.6792  0.14   -0.46  0.03  0.02   9.571541       4.092472 
1 1 1 14  17 8  o 60.693  2.3327 55.552  318.900 318.900 25.007   3.8179  51.208   3.8179  2.38   -2.08  -0.05 0.33   -21.58437      4.665356 
1 1 1 14  17 9  o 133.321 2.6120 129.885 105.800 105.800 191.230  9.8312  166.175  9.8312  -0.24  0.84   0.12  0.08   9.396545       5.223967 
1 1 1 14  17 10 o 44.659  3.0299 18.115  315.500 315.500 16.274   3.7702  24.244   3.7702  1.17   -1.15  -0.01 0.66   -8.923046      6.059704 
1 1 1 14  17 11 o 135.203 2.3591 131.853 258.900 258.900 179.490  9.0199  187.556  9.0199  -0.06  -0.31  0.16  -0.07  -2.982712      4.718221 
1 1 1 14  17 12 o 71.578  2.2630 67.264  228.800 228.800 51.399   4.5815  51.447   4.5815  -0.00  -0.00  0.01  -0.08  -0.3334045E-01 4.526022 
1 1 1 14  17 13 o 94.083  2.0266 91.372  43.900  43.900  89.196   5.3928  88.385   5.3928  0.01   0.01   -0.00 -0.01  0.4311676      4.053174 
1 1 1 14  17 14 o 66.269  2.7366 62.154  0.0000  0.0000  44.049   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  17 15 o 112.844 3.4891 109.988 0.0000  0.0000  127.996  7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  17 16 o 142.509 3.9181 138.902 0.0000  0.0000  204.450  11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  17 17 o 114.221 3.5724 111.329 0.0000  0.0000  131.241  8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  17 18 o 45.619  2.9815 41.243  0.0000  0.0000  20.903   2.7203  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  17 19 o 90.944  5.5887 88.641  0.0000  0.0000  83.994   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  17 20 f 88.113  6.1474 84.088  0.0000  0.0000  79.317   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  17 21 o 28.030  11.154 23.128  0.0000  0.0000  5.2974   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  17 22 o 42.007  11.368 32.627  0.0000  0.0000  19.758   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  17 23 f 78.306  6.4907 73.808  0.0000  0.0000  63.091   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  17 24 o 107.841 4.4697 105.110 0.0000  0.0000  117.879  9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  17 25 o 31.326  12.229 22.251  0.0000  0.0000  8.1608   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  17 26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  17 27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  18 0  o 169.111 2.4662 164.830 177.700 177.700 299.946  11.788  274.795  11.788  -0.47  0.02   -0.07 0.01   7.436096       4.932435 
1 1 1 14  18 1  o 57.069  2.5408 52.222  335.900 335.900 38.513   4.0565  27.394   4.0565  1.09   -0.49  -0.17 0.19   9.742416       5.081559 
1 1 1 14  18 2  o 16.669  6.5194 0.3327  0.0000  0.0000  1.7181   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  18 3  o 74.952  1.9650 68.890  137.700 137.700 45.720   4.1043  68.055   4.1043  -2.97  2.70   -0.10 1.02   -14.89944      3.929923 
1 1 1 14  18 4  o 71.355  2.2047 68.524  7.4000  7.4000  55.360   4.4383  47.008   4.4383  0.52   0.07   -0.12 -0.03  5.852219       4.409366 
1 1 1 14  18 5  o 32.360  4.3506 27.304  0.0000  0.0000  10.547   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  18 6  o 186.553 2.6140 181.848 123.000 123.000 352.681  13.792  347.097  13.792  -0.05  0.08   0.03  0.06   1.496536       5.227901 
1 1 1 14  18 7  o 42.340  2.8289 25.351  121.000 121.000 21.667   3.3407  14.747   3.3407  -0.78  1.30   0.30  0.56   8.171902       5.657759 
1 1 1 14  18 8  o 61.558  2.4518 54.699  167.800 167.800 46.388   4.1997  30.591   4.1997  -1.39  0.30   -0.18 0.08   12.83068       4.903518 
1 1 1 14  18 9  o 70.046  2.2435 66.781  338.800 338.800 46.245   4.4383  52.401   4.4383  0.73   -0.28  -0.30 0.28   -4.394531      4.487069 
1 1 1 14  18 10 o 82.064  2.3543 78.589  68.600  68.600  60.562   5.4405  75.165   5.4405  0.16   0.40   0.02  -0.02  -8.897690      4.708592 
1 1 1 14  18 11 o 127.525 2.2291 124.266 262.700 262.700 177.725  8.0176  149.567  8.0176  -0.24  -1.88  0.37  -0.10  11.03990       4.458188 
1 1 1 14  18 12 o 87.623  2.6143 85.053  0.0000  0.0000  77.027   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  18 13 o 151.491 4.8357 147.655 0.0000  0.0000  232.178  14.651  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  18 14 o 28.899  9.6750 23.322  0.0000  0.0000  8.3517   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  18 15 o 77.826  5.3349 74.757  0.0000  0.0000  61.469   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  18 16 o 35.709  9.3226 29.934  0.0000  0.0000  13.888   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  18 17 o 69.445  5.1541 66.530  0.0000  0.0000  49.013   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  18 18 o 30.333  9.6576 24.949  0.0000  0.0000  9.6880   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  18 19 o 45.804  7.3976 23.147  0.0000  0.0000  21.762   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  18 20 o 27.636  10.409 19.524  0.0000  0.0000  6.5382   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  18 21 o 50.639  15.663 47.064  0.0000  0.0000  30.877   17.467  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  18 22 o 55.471  6.9257 49.489  0.0000  0.0000  31.927   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  18 23 o 99.699  6.2468 97.175  0.0000  0.0000  102.464  12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  18 24 o 34.438  14.197 20.968  0.0000  0.0000  8.3040   15.797  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  19 0  o 37.059  4.8292 30.531  0.0000  0.0000  13.888   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  19 1  o 58.831  2.4496 55.934  200.200 200.200 25.914   3.9611  45.004   3.9611  -3.26  -1.20  -0.49 -0.41  -16.22416      4.899161 
1 1 1 14  19 2  o 69.301  2.6785 66.282  92.900  92.900  49.204   5.2496  47.533   5.2496  -0.00  0.07   0.05  0.00   1.205132       5.357002 
1 1 1 14  19 3  o 37.468  3.3950 31.212  214.500 214.500 15.892   3.5793  12.599   3.5793  -0.09  -0.06  -0.00 -0.01  4.394390       6.789958 
1 1 1 14  19 4  o 37.564  3.0633 11.856  44.800  44.800  15.510   3.2452  13.029   3.2452  0.03   0.03   -0.00 -0.00  3.303234       6.126599 
1 1 1 14  19 5  o 92.478  1.8331 89.804  22.500  22.500  76.549   4.7724  95.591   4.7724  2.46   1.02   -0.54 -0.54  -10.29539      3.666100 
1 1 1 14  19 6  o 81.070  2.2443 76.796  212.100 212.100 75.834   5.1065  56.935   5.1065  -0.45  -0.28  -0.01 -0.02  11.65587       4.488671 
1 1 1 14  19 7  o 68.775  3.7471 65.266  0.0000  0.0000  47.629   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  19 8  o 83.820  3.7863 79.898  0.0000  0.0000  70.775   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  19 9  o 146.674 4.3112 142.961 0.0000  0.0000  217.335  12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  19 10 o 20.655  8.0676 6.2741  0.0000  0.0000  2.8634   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  19 11 o 76.863  4.4705 73.613  0.0000  0.0000  59.798   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  19 12 o 20.593  7.9343 6.5858  0.0000  0.0000  3.0543   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  19 13 o 69.507  4.0853 67.133  0.0000  0.0000  48.822   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  19 14 o 66.565  3.9074 63.358  0.0000  0.0000  44.765   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  19 15 o 103.468 8.1871 100.849 0.0000  0.0000  111.961  16.942  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  19 16 o 61.032  14.537 57.602  0.0000  0.0000  43.954   17.515  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  19 17 o 49.976  16.554 46.614  0.0000  0.0000  30.305   19.281  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  19 18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  19 19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  19 20 o 71.616  11.362 65.600  0.0000  0.0000  56.553   16.274  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  19 21 o 31.939  12.068 24.864  0.0000  0.0000  9.5925   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  20 0  o 72.554  4.1768 69.217  0.0000  0.0000  53.212   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  20 1  o 56.994  4.9404 54.203  0.0000  0.0000  32.977   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  20 2  o 112.816 3.0144 109.693 208.700 208.700 139.832  9.5925  118.069  9.5925  -0.93  -0.51  -0.11 -0.17  9.644966       6.028887 
1 1 1 14  20 3  o 54.468  5.1257 48.966  0.0000  0.0000  30.162   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  20 4  o 64.584  3.9903 60.325  0.0000  0.0000  42.140   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  20 5  o 64.057  4.4329 58.676  0.0000  0.0000  41.568   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  20 6  o 48.311  5.1862 42.828  0.0000  0.0000  23.767   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  20 7  o 40.161  5.8821 33.311  0.0000  0.0000  16.513   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  20 8  o 122.441 7.8734 119.341 0.0000  0.0000  156.249  19.281  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  20 9  o 47.047  14.276 42.298  0.0000  0.0000  25.819   14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  20 10 o 94.682  8.8460 92.284  0.0000  0.0000  94.446   16.751  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  20 11 o 32.808  13.647 25.199  0.0000  0.0000  6.0610   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  20 12 o 27.044  12.572 13.492  0.0000  0.0000  -9.9266  16.417  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  20 13 o 86.802  9.3741 83.134  0.0000  0.0000  80.606   16.274  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  20 14 o 126.596 7.9731 123.390 0.0000  0.0000  168.323  20.187  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  20 15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  20 16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  20 17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 14  21 0  f 41.284  12.507 35.106  0.0000  0.0000  19.615   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  21 1  o 27.900  11.944 22.004  0.0000  0.0000  2.0521   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  21 2  o 75.158  8.8898 71.954  0.0000  0.0000  60.037   13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  21 3  o 30.395  8.5770 22.270  0.0000  0.0000  10.070   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  21 4  o 105.876 4.7555 103.194 0.0000  0.0000  114.108  10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  21 5  f 72.604  4.4698 68.470  0.0000  0.0000  53.546   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  21 6  o 88.369  9.3429 85.516  0.0000  0.0000  83.469   16.513  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  21 7  o 81.491  8.8138 76.089  0.0000  0.0000  70.488   14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  21 8  o 27.327  12.060 12.404  0.0000  0.0000  -0.8113  12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  21 9  o 67.813  8.3747 64.604  0.0000  0.0000  48.631   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 14  21 10 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  0  0  o 190.982 3.9269 154.140 0.0000  0.0000  365.280  14.985  365.280  14.985  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  1  o 55.777  4.3738 31.751  0.0000  0.0000  31.689   4.8201  31.689   4.8201  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  2  o 231.147 5.4886 230.958 0.0000  0.0000  535.416  25.341  535.416  25.341  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  3  o 101.890 4.5631 74.611  0.0000  0.0000  104.468  9.2585  104.468  9.2585  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  4  o 107.874 4.3733 95.948  0.0000  0.0000  116.972  9.4016  116.972  9.4016  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  5  o 100.397 5.2353 70.358  0.0000  0.0000  101.652  10.452  101.652  10.452  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  6  o 315.737 8.5160 315.737 0.0000  0.0000  1000.06  53.690  1000.06  53.690  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  7  o 254.999 8.9891 254.999 0.0000  0.0000  653.390  45.720  653.390  45.720  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  8  o 557.335 14.054 557.335 0.0000  0.0000  3121.11  156.439 3121.11  156.439 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  9  o 59.103  4.7012 14.206  0.0000  0.0000  35.602   5.4883  35.602   5.4883  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  10 o 83.857  6.3906 52.503  0.0000  0.0000  71.586   10.595  71.586   10.595  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  11 o 43.162  7.8698 26.296  0.0000  0.0000  20.283   6.1564  20.283   6.1564  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  12 o 313.630 7.0456 313.629 0.0000  0.0000  986.123  44.145  986.123  44.145  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  13 o 153.588 5.1083 153.588 0.0000  0.0000  236.807  15.653  236.807  15.653  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  14 o 114.847 4.5449 113.500 0.0000  0.0000  132.577  10.404  132.577  10.404  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  15 o 50.206  7.2945 23.575  0.0000  0.0000  26.201   7.0632  26.201   7.0632  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  16 o 163.668 4.8058 138.817 0.0000  0.0000  268.734  15.701  268.734  15.701  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  17 f 173.335 4.8819 173.315 0.0000  0.0000  301.378  16.894  301.378  16.894  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  18 o 28.648  9.8377 14.681  0.0000  0.0000  10.690   5.0588  10.690   5.0588  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  19 o 327.293 6.5895 327.293 0.0000  0.0000  1074.27  43.095  1074.27  43.095  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  20 o 192.394 5.0307 192.394 0.0000  0.0000  371.293  19.328  371.293  19.328  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  21 f 173.551 4.7376 173.551 0.0000  0.0000  302.189  16.417  302.189  16.417  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  22 o 264.855 5.8083 264.855 0.0000  0.0000  703.787  30.734  703.787  30.734  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  23 o 25.579  12.069 5.6169  0.0000  0.0000  9.6880   6.9200  9.6880   6.9200  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  24 o 83.302  4.5837 82.074  0.0000  0.0000  70.107   7.5881  70.107   7.5881  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  25 o 23.994  11.932 1.2192  0.0000  0.0000  8.5903   6.8723  8.5903   6.8723  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  26 o 67.998  5.8011 67.750  0.0000  0.0000  47.342   7.7790  47.342   7.7790  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  27 o 59.318  13.651 24.868  0.0000  0.0000  40.661   14.079  40.661   14.079  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  28 o 81.205  8.3574 81.202  0.0000  0.0000  68.341   13.315  68.341   13.315  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  29 o 132.103 7.8058 132.097 0.0000  0.0000  177.104  20.474  177.104  20.474  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  30 o 62.651  16.159 55.839  0.0000  0.0000  46.865   17.467  46.865   17.467  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  31 o 26.104  16.609 3.3997  0.0000  0.0000  3.4361   18.469  3.4361   18.469  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  32 o 95.207  12.577 95.198  0.0000  0.0000  96.546   23.289  96.546   23.289  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  33 o 60.385  22.063 45.455  0.0000  0.0000  50.110   24.482  50.110   24.482  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  34 o 282.464 9.7744 282.464 0.0000  0.0000  809.544  55.074  809.544  55.074  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  35 o 74.875  8.1358 74.605  0.0000  0.0000  58.510   11.931  58.510   11.931  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  36 o 24.540  14.132 20.214  0.0000  0.0000  8.2085   10.929  8.2085   10.929  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  37 o 85.260  8.6406 85.258  0.0000  0.0000  75.881   14.460  75.881   14.460  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  38 o 98.812  8.0489 98.806  0.0000  0.0000  100.889  15.701  100.889  15.701  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  39 o 61.827  20.373 61.285  0.0000  0.0000  51.924   22.287  51.924   22.287  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 15  0  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  0  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  0  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  0  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  0  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  1  0  o 331.068 3.6797 322.220 273.300 273.300 1094.27  34.457  1099.52  34.457  0.01   -0.10  0.41  0.05   -0.7928162     7.359417 
1 1 1 15  1  1  o 161.210 2.2107 152.634 183.100 183.100 228.742  10.022  293.169  10.022  -7.47  -0.41  -2.58 -0.28  -19.98247      4.421336 
1 1 1 15  1  2  o 262.788 3.6280 254.695 108.000 108.000 700.828  26.964  681.404  26.964  -0.05  0.16   0.04  0.03   3.695679       7.256008 
1 1 1 15  1  3  o 245.828 3.4597 233.375 105.500 105.500 594.356  24.053  615.163  24.053  -0.13  0.45   0.27  0.16   -4.232178      6.919432 
1 1 1 15  1  4  o 556.828 7.1041 542.707 32.500  32.500  3039.98  111.865 3179.19  111.865 0.40   0.26   -0.04 -0.09  -12.50037      14.20828 
1 1 1 15  1  5  o 494.131 6.2971 481.774 226.800 226.800 2546.65  87.955  2349.22  87.955  -1.13  -1.21  0.02  -0.36  19.97797       12.59424 
1 1 1 15  1  6  o 457.479 5.8581 445.984 218.700 218.700 2145.05  75.786  2049.08  75.786  -0.32  -0.26  -0.02 -0.07  10.48935       11.71622 
1 1 1 15  1  7  o 92.469  2.0487 52.812  278.800 278.800 92.585   5.3451  78.745   5.3451  0.04   -0.28  0.02  0.01   7.483597       4.097441 
1 1 1 15  1  8  f 143.980 2.9547 105.838 0.6000  0.6000  199.868  12.026  215.092  12.026  0.14   0.00   -0.02 -0.00  -5.286835      5.909358 
1 1 1 15  1  9  o 242.502 3.2008 235.038 45.000  45.000  596.265  21.953  580.707  21.953  0.19   0.19   0.00  -0.17  3.207809       6.401682 
1 1 1 15  1  10 o 259.861 2.9091 232.829 38.900  38.900  667.469  21.380  683.934  21.380  0.06   0.05   -0.00 -0.01  -3.167999      5.818129 
1 1 1 15  1  11 o 427.389 4.5914 416.699 316.300 316.300 1826.31  55.503  1832.75  55.503  0.03   -0.03  -0.01 0.12   -0.7537537     9.182894 
1 1 1 15  1  12 o 446.535 4.8108 435.234 154.500 154.500 1963.46  60.753  2032.38  60.753  -0.57  0.27   -0.15 0.19   -7.716461      9.621532 
1 1 1 15  1  13 o 167.494 2.5452 147.372 334.400 334.400 257.758  12.026  304.623  12.026  1.52   -0.73  -0.18 0.23   -13.99004      5.090490 
1 1 1 15  1  14 o 108.354 2.3576 99.841  172.100 172.100 99.743   7.1586  136.634  7.1586  -5.28  0.74   -1.81 0.51   -17.02320      4.715111 
1 1 1 15  1  15 o 331.180 3.7298 322.727 114.800 114.800 1115.69  34.934  1081.19  34.934  -0.14  0.30   0.05  0.06   5.209351       7.459512 
1 1 1 15  1  16 f 193.596 2.5455 186.465 13.500  13.500  383.845  13.935  366.378  13.935  0.62   0.15   -0.25 -0.13  4.511185       5.090940 
1 1 1 15  1  17 o 152.417 2.1708 146.615 311.600 311.600 224.446  9.3539  240.577  9.3539  0.30   -0.34  0.01  0.09   -5.291656      4.341521 
1 1 1 15  1  18 o 112.635 2.4323 104.704 170.800 170.800 146.704  7.6836  108.668  7.6836  -6.59  1.07   -1.99 0.67   16.88469       4.864509 
1 1 1 15  1  19 o 103.196 2.1093 93.278  53.200  53.200  105.613  6.1564  107.522  6.1564  0.04   0.05   0.02  -0.06  -0.9249191     4.218557 
1 1 1 15  1  20 o 151.921 2.2197 146.473 358.600 358.600 196.051  9.4494  268.782  9.4494  9.24   -0.23  -1.85 0.09   -23.93727      4.439327 
1 1 1 15  1  21 o 155.655 2.2981 148.378 315.000 315.000 244.395  10.118  240.673  10.118  0.20   -0.20  0.00  0.68   1.195740       4.596262 
1 1 1 15  1  22 o 232.529 2.7290 226.547 153.600 153.600 527.924  17.944  555.413  17.944  -0.54  0.27   -0.09 0.12   -5.910934      5.458075 
1 1 1 15  1  23 o 83.697  2.4157 78.041  325.800 325.800 79.986   5.6792  60.944   5.6792  2.55   -1.73  -0.36 0.91   11.37550       4.831370 
1 1 1 15  1  24 o 25.173  4.8593 16.499  351.600 351.600 11.358   4.1520  0.5727   4.1520  1.46   -0.22  -0.27 0.08   15.76288       9.718503 
1 1 1 15  1  25 o 146.755 2.2650 139.827 336.100 336.100 216.429  9.4016  214.902  9.4016  0.01   -0.01  -0.01 0.01   0.5203094      4.530000 
1 1 1 15  1  26 o 165.833 2.3721 161.071 114.700 114.700 286.297  11.120  264.773  11.120  -0.21  0.46   0.06  0.06   6.489517       4.744129 
1 1 1 15  1  27 o 59.780  12.715 52.783  0.0000  0.0000  37.941   14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  1  28 o 197.134 3.8345 192.124 131.900 131.900 391.433  21.380  389.142  21.380  -0.05  0.05   0.03  0.31   0.5810089      7.669023 
1 1 1 15  1  29 o 128.695 3.5594 123.510 293.300 293.300 154.960  12.933  177.915  12.933  0.48   -1.11  0.26  0.28   -8.918472      7.118888 
1 1 1 15  1  30 o 136.563 4.0410 132.964 79.500  79.500  191.660  15.606  183.308  15.606  0.02   0.09   0.02  -0.01  3.057800       8.081985 
1 1 1 15  1  31 o 113.523 4.8519 108.832 167.500 167.500 137.684  15.558  122.221  15.558  -0.18  0.04   -0.02 0.01   6.810356       9.703840 
1 1 1 15  1  32 o 159.046 4.7084 154.974 128.700 128.700 223.062  21.046  289.017  21.046  -0.96  1.19   0.04  0.17   -20.73441      9.416887 
1 1 1 15  1  33 o 146.116 7.0550 142.416 0.0000  0.0000  215.665  20.617  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  1  34 o 124.207 7.9727 119.839 0.0000  0.0000  156.583  19.805  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  1  35 o 31.825  11.650 21.077  0.0000  0.0000  8.6858   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  1  36 o 113.670 3.6072 110.372 289.100 289.100 131.575  11.597  128.998  11.597  0.00   -0.01  0.00  0.00   1.133598       7.214389 
1 1 1 15  1  37 o 43.110  10.491 35.819  0.0000  0.0000  20.092   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  1  38 o 157.379 6.9291 153.396 0.0000  0.0000  252.794  21.810  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  1  39 o 61.320  13.331 54.433  0.0000  0.0000  42.236   15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  1  40 o 51.417  15.717 46.768  0.0000  0.0000  30.782   17.658  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  1  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  1  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  1  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  1  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  2  0  o 76.290  2.2868 39.208  265.600 265.600 64.237   4.9156  52.496   4.9156  -0.08  -1.09  0.38  -0.06  7.694405       4.573504 
1 1 1 15  2  1  o 129.287 2.4797 117.164 319.300 319.300 187.651  9.0199  147.945  9.0199  1.35   -1.16  -0.04 0.26   15.35589       4.959381 
1 1 1 15  2  2  o 471.893 5.9846 460.223 355.700 355.700 2115.32  79.795  2350.22  79.795  2.03   -0.15  -0.33 0.05   -24.88892      11.96929 
1 1 1 15  2  3  o 423.124 5.3249 412.549 67.900  67.900  1747.18  63.712  1839.67  63.712  0.20   0.49   0.07  -0.07  -10.92935      10.64988 
1 1 1 15  2  4  o 170.206 2.5786 163.435 197.900 197.900 334.116  12.313  248.643  12.313  -5.58  -1.81  -0.90 -0.65  25.10896       5.157220 
1 1 1 15  2  5  f 487.211 6.2962 474.893 58.000  58.000  2361.01  86.762  2396.85  86.762  0.06   0.09   0.02  -0.04  -3.678131      12.59240 
1 1 1 15  2  6  o 322.751 4.7846 314.922 246.700 246.700 1069.21  43.668  1017.14  43.668  -0.31  -0.71  0.23  -0.25  8.066101       9.569259 
1 1 1 15  2  7  o 138.864 2.3938 125.565 252.200 252.200 191.278  9.4016  194.523  9.4016  -0.03  -0.10  0.12  -0.09  -1.168503      4.787519 
1 1 1 15  2  8  o 232.601 3.5173 225.140 214.600 214.600 504.730  23.098  579.466  23.098  -1.24  -0.86  -0.08 -0.21  -16.06529      7.034514 
1 1 1 15  2  9  o 580.198 7.5526 565.635 245.500 245.500 3353.67  123.939 3405.11  123.939 -0.09  -0.19  0.11  -0.12  -4.433594      15.10525 
1 1 1 15  2  10 f 368.306 4.0202 358.205 56.800  56.800  1452.05  41.806  1267.27  41.806  3.03   4.63   0.58  -1.33  25.08621       8.040334 
1 1 1 15  2  11 o 131.992 1.9561 113.644 329.500 329.500 177.581  7.3018  170.995  7.3018  0.18   -0.11  -0.06 0.10   2.494827       3.912225 
1 1 1 15  2  12 o 62.955  2.6000 32.160  223.800 223.800 39.038   4.6292  40.279   4.6292  -0.12  -0.11  -0.02 -0.54  -0.9854889     5.200014 
1 1 1 15  2  13 o 181.266 2.3833 170.488 80.400  80.400  322.138  12.217  335.405  12.217  0.12   0.68   0.65  -0.23  -3.659622      4.766641 
1 1 1 15  2  14 o 468.584 5.0208 456.653 59.900  59.900  2146.34  66.527  2256.30  66.527  0.42   0.73   0.10  -0.17  -11.73279      10.04153 
1 1 1 15  2  15 o 178.965 2.4247 171.240 182.300 182.300 334.259  12.265  307.009  12.265  -1.70  -0.07  -0.67 -0.05  7.613342       4.849324 
1 1 1 15  2  16 o 137.574 2.5422 127.958 33.500  33.500  165.889  9.8312  214.472  9.8312  5.11   3.39   -0.66 -1.55  -17.65707      5.084381 
1 1 1 15  2  17 o 140.751 2.3412 131.827 125.600 125.600 225.544  9.2585  172.713  9.2585  -3.24  4.52   0.37  1.08   18.76743       4.682429 
1 1 1 15  2  18 o 207.201 2.5738 201.330 34.200  34.200  419.733  15.081  439.873  15.081  0.62   0.42   -0.12 -0.31  -4.859924      5.147639 
1 1 1 15  2  19 f 155.431 2.1928 149.570 15.700  15.700  242.295  9.6403  241.245  9.6403  0.05   0.01   -0.24 -0.15  0.3377380      4.385669 
1 1 1 15  2  20 o 53.046  2.7681 35.255  355.900 355.900 28.969   4.1520  27.394   4.1520  0.25   -0.02  -0.44 0.06   1.484463       5.536273 
1 1 1 15  2  21 f 273.137 2.8490 266.311 153.100 153.100 722.304  22.001  772.653  22.001  -2.24  1.13   -0.68 0.93   -9.216797      5.698088 
1 1 1 15  2  22 o 106.603 2.0774 99.370  207.400 207.400 105.804  6.2519  121.983  6.2519  -2.06  -1.06  -0.64 -0.90  -7.588188      4.154799 
1 1 1 15  2  23 o 112.845 2.0940 106.717 30.700  30.700  131.337  6.6814  123.653  6.6814  0.22   0.13   -0.03 -0.06  3.404465       4.188087 
1 1 1 15  2  24 o 83.746  2.2858 78.198  272.300 272.300 57.842   5.3451  83.803   5.3451  0.11   -2.83  0.45  0.04   -15.50041      4.571560 
1 1 1 15  2  25 f 263.477 3.0300 256.636 144.200 144.200 715.432  22.573  676.680  22.573  -1.28  0.92   -0.26 0.77   7.353943       6.059928 
1 1 1 15  2  26 o 74.152  2.5660 64.082  353.200 353.200 47.915   5.3451  62.757   5.3451  1.49   -0.18  -0.33 0.08   -10.00793      5.131987 
1 1 1 15  2  27 o 72.412  4.8149 64.309  185.800 185.800 57.651   9.8312  48.154   9.8312  -0.62  -0.06  -0.28 -0.06  6.557686       9.629759 
1 1 1 15  2  28 o 243.574 3.9514 237.464 59.500  59.500  570.351  27.203  622.179  27.203  0.42   0.72   0.07  -0.13  -10.63914      7.902730 
1 1 1 15  2  29 o 331.966 4.3461 323.606 91.400  91.400  1091.93  40.804  1124.43  40.804  -0.01  0.44   0.22  0.01   -4.895111      8.692221 
1 1 1 15  2  30 o 194.066 3.7741 189.192 151.500 151.500 369.909  20.712  386.899  20.712  -0.22  0.12   -0.04 0.06   -4.377335      7.548245 
1 1 1 15  2  31 o 131.243 4.5665 127.216 332.800 332.800 180.063  16.942  166.939  16.942  0.36   -0.19  -0.12 0.17   4.999924       9.132936 
1 1 1 15  2  32 o 164.318 3.8204 160.196 14.400  14.400  276.418  17.753  266.491  17.753  0.17   0.04   -0.07 -0.04  3.020569       7.640758 
1 1 1 15  2  33 o 71.518  10.810 66.012  0.0000  0.0000  52.401   15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  2  34 o 141.534 6.5246 136.195 0.0000  0.0000  202.398  18.469  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  2  35 o 48.392  9.2555 33.759  0.0000  0.0000  24.721   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  2  36 o 71.692  6.0244 63.171  0.0000  0.0000  52.019   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  2  37 o 89.994  5.9129 87.543  0.0000  0.0000  82.085   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  2  38 o 140.339 6.3422 136.786 0.0000  0.0000  200.393  17.801  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  2  39 o 115.415 7.4223 112.230 0.0000  0.0000  136.873  17.133  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  2  40 o 90.893  11.551 80.604  0.0000  0.0000  89.005   20.999  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  2  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  2  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  2  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  2  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  3  0  o 257.818 3.0894 245.385 206.500 206.500 677.539  22.526  652.674  22.526  -0.40  -0.20  -0.12 -0.16  4.822052       6.178853 
1 1 1 15  3  1  o 116.159 2.2992 58.478  285.600 285.600 144.508  7.5404  125.753  7.5404  0.41   -1.49  0.59  0.36   8.073219       4.598475 
1 1 1 15  3  2  o 412.141 5.2945 401.580 155.600 155.600 1739.54  61.707  1663.28  61.707  -0.43  0.19   -0.07 0.08   9.252106       10.58907 
1 1 1 15  3  3  o 285.368 3.8062 276.949 41.300  41.300  771.030  30.687  860.179  30.687  1.87   1.65   -0.09 -0.71  -15.61990      7.612309 
1 1 1 15  3  4  o 191.654 3.1255 169.284 278.100 278.100 363.705  16.942  371.341  16.942  0.03   -0.22  0.28  0.08   -1.992096      6.251015 
1 1 1 15  3  5  o 636.670 8.0558 620.576 175.900 175.900 4169.22  145.033 3969.40  145.033 -0.42  0.03   -0.05 0.01   15.69263       16.11158 
1 1 1 15  3  6  o 790.142 9.8515 769.989 234.800 234.800 6009.08  220.008 6557.19  220.008 -0.99  -1.40  0.09  -0.25  -34.68433      19.70300 
1 1 1 15  3  7  o 298.667 4.1175 290.490 36.800  36.800  942.980  34.743  844.382  34.743  2.52   1.89   -0.32 -1.07  16.50635       8.235003 
1 1 1 15  3  8  o 379.977 5.2325 370.519 225.400 225.400 1406.71  56.219  1486.94  56.219  -0.74  -0.75  0.01  -0.41  -10.55646      10.46492 
1 1 1 15  3  9  o 493.523 6.5381 481.451 26.200  26.200  2496.26  91.248  2390.93  91.248  0.94   0.46   -0.33 -0.43  10.67093       13.07613 
1 1 1 15  3  10 o 239.662 2.8233 226.960 230.000 230.000 581.709  19.137  567.821  19.137  -0.30  -0.36  0.10  -0.57  2.897369       5.646661 
1 1 1 15  3  11 o 153.580 2.2522 142.444 24.100  24.100  235.948  9.7834  235.996  9.7834  0.00   0.00   -0.21 -0.24  -0.1554871E-01 4.504441 
1 1 1 15  3  12 o 219.046 2.7451 210.465 55.900  55.900  397.064  16.799  571.066  16.799  7.77   11.49  0.96  -2.39  -39.71809      5.490241 
1 1 1 15  3  13 o 255.142 2.9833 246.533 191.300 191.300 668.853  21.524  634.396  21.524  -1.69  -0.34  -1.36 -0.57  6.752487       5.966661 
1 1 1 15  3  14 o 188.162 2.4264 173.072 266.700 266.700 381.697  12.885  327.864  12.885  -0.22  -3.78  0.93  -0.11  14.30489       4.852834 
1 1 1 15  3  15 f 259.602 3.1523 253.255 317.000 317.000 672.241  23.146  677.109  23.146  0.08   -0.08  -0.02 0.27   -0.9375610     6.304602 
1 1 1 15  3  16 o 133.973 2.5351 119.742 21.500  21.500  190.896  9.5925  168.705  9.5925  1.38   0.54   -0.33 -0.30  8.282150       5.070175 
1 1 1 15  3  17 o 47.145  2.5836 16.601  34.500  34.500  24.148   3.4361  20.426   3.4361  0.85   0.58   -0.35 -0.90  3.947876       5.167242 
1 1 1 15  3  18 o 287.541 3.3341 280.374 253.900 253.900 804.342  27.107  852.400  27.107  -0.38  -1.31  0.42  -0.27  -8.356750      6.668199 
1 1 1 15  3  19 o 231.792 2.9242 226.021 5.0000  5.0000  575.743  19.137  501.580  19.137  3.75   0.33   -0.88 -0.15  15.99779       5.848488 
1 1 1 15  3  20 o 145.867 2.1294 139.723 90.800  90.800  220.390  8.7812  205.643  8.7812  -0.02  1.17   0.65  0.02   5.054855       4.258706 
1 1 1 15  3  21 o 121.383 2.1968 115.455 312.100 312.100 151.142  7.5404  143.888  7.5404  0.29   -0.32  0.03  0.26   2.988091       4.393608 
1 1 1 15  3  22 o 56.130  3.1349 14.087  82.300  82.300  37.559   4.9156  26.105   4.9156  0.11   0.82   0.11  -0.03  10.20297       6.269841 
1 1 1 15  3  23 o 276.978 3.0449 269.853 222.200 222.200 820.615  23.814  718.725  23.814  -2.63  -2.39  -0.07 -0.65  18.39331       6.089703 
1 1 1 15  3  24 o 47.480  3.3200 33.612  38.800  38.800  18.278   4.3906  27.394   4.3906  0.57   0.46   -0.02 -0.11  -9.599194      6.640069 
1 1 1 15  3  25 o 131.830 2.5533 125.865 31.600  31.600  160.257  9.4971  188.510  9.4971  2.59   1.59   -0.54 -1.07  -10.71556      5.106668 
1 1 1 15  3  26 o 127.249 2.2323 123.157 228.200 228.200 186.744  7.9699  139.307  7.9699  -2.46  -2.75  0.06  -0.52  18.63971       4.464591 
1 1 1 15  3  27 f 191.395 3.6233 186.550 116.600 116.600 366.569  19.615  368.907  19.615  -0.00  0.00   0.00  0.00   -0.6109009     7.246604 
1 1 1 15  3  28 o 94.760  4.3447 87.139  322.800 322.800 90.914   11.645  89.674   11.645  0.02   -0.01  -0.01 0.03   0.6547318      8.689474 
1 1 1 15  3  29 o 249.282 3.9500 243.279 34.000  34.000  656.540  27.823  592.876  27.823  1.85   1.25   -0.27 -0.68  12.76944       7.900015 
1 1 1 15  3  30 o 60.625  9.4071 55.251  0.0000  0.0000  37.273   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  3  31 f 286.581 4.6574 279.280 237.200 237.200 818.134  37.750  837.271  37.750  -0.15  -0.23  0.09  -0.20  -3.338928      9.314819 
1 1 1 15  3  32 o 103.114 7.5672 100.161 0.0000  0.0000  107.475  15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  3  33 o 72.819  10.126 66.616  0.0000  0.0000  54.215   14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  3  34 f 38.047  14.071 32.203  0.0000  0.0000  12.456   14.174  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  3  35 o 50.814  8.3588 43.725  0.0000  0.0000  26.344   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  3  36 o 71.810  6.3800 65.232  0.0000  0.0000  52.306   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  3  37 o 98.283  6.6039 94.978  0.0000  0.0000  98.312   12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  3  38 o 52.233  12.258 43.663  0.0000  0.0000  30.162   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  3  39 o 137.011 6.9142 133.541 0.0000  0.0000  192.137  18.946  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  3  40 o 52.405  13.527 44.200  0.0000  0.0000  31.593   14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  3  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  3  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  3  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  3  44 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  4  0  o 228.389 3.2212 213.825 197.300 197.300 526.397  20.808  517.472  20.808  -0.14  -0.04  -0.12 -0.08  1.953781       6.442386 
1 1 1 15  4  1  o 461.530 5.9075 449.888 154.400 154.400 2053.57  77.074  2216.83  77.074  -0.54  0.26   -0.03 0.04   -17.68723      11.81502 
1 1 1 15  4  2  o 364.809 4.8044 353.264 109.600 109.600 1423.70  49.490  1244.64  49.490  -1.72  4.81   1.23  1.01   24.54172       9.608889 
1 1 1 15  4  3  o 262.383 3.7048 254.133 40.700  40.700  704.742  27.489  673.482  27.489  0.38   0.33   -0.03 -0.20  5.956818       7.409580 
1 1 1 15  4  4  o 693.802 8.8112 676.023 265.200 265.200 4577.50  172.713 5104.09  172.713 -0.20  -2.34  0.35  -0.06  -37.94934      17.62231 
1 1 1 15  4  5  o 593.591 7.4955 578.662 200.800 200.800 3348.13  125.705 3730.11  125.705 -1.41  -0.54  -0.11 -0.10  -32.17566      14.99096 
1 1 1 15  4  6  o 594.128 7.3957 579.165 155.600 155.600 3497.89  124.273 3588.80  124.273 -0.32  0.15   -0.10 0.11   -7.651062      14.79144 
1 1 1 15  4  7  o 295.531 4.1348 285.555 158.200 158.200 850.205  34.552  899.074  34.552  -0.15  0.06   -0.01 0.01   -8.268097      8.269625 
1 1 1 15  4  8  o 446.689 5.9950 435.578 97.400  97.400  1916.74  75.690  2086.78  75.690  -0.18  1.40   0.26  0.07   -19.03348      11.98992 
1 1 1 15  4  9  o 353.659 4.7471 345.069 25.900  25.900  1252.52  47.485  1253.66  47.485  0.02   0.01   -0.38 -0.48  -0.1619263     9.494258 
1 1 1 15  4  10 o 227.740 2.7364 218.239 40.100  40.100  493.658  17.610  544.961  17.610  1.08   0.91   -0.06 -0.33  -11.26357      5.472777 
1 1 1 15  4  11 o 389.168 4.2647 379.019 41.500  41.500  1417.98  46.865  1619.23  46.865  3.51   3.11   -0.13 -1.04  -25.85678      8.529362 
1 1 1 15  4  12 o 77.622  2.2289 51.005  231.500 231.500 67.625   4.8679  53.356   4.8679  -0.09  -0.12  0.00  -0.00  9.191711       4.457852 
1 1 1 15  4  13 f 101.435 1.7661 93.392  278.600 278.600 109.813  5.0588  96.259   5.0588  0.13   -0.88  0.18  0.06   6.680946       3.532216 
1 1 1 15  4  14 o 297.861 3.4215 290.604 209.100 209.100 885.473  28.825  891.247  28.825  -0.10  -0.06  -0.15 -0.25  -0.9693298     6.843020 
1 1 1 15  4  15 o 413.691 4.5424 402.511 56.200  56.200  1786.93  53.117  1645.91  53.117  1.88   2.81   0.42  -1.02  17.04468       9.084846 
1 1 1 15  4  16 o 131.267 2.1272 123.160 66.100  66.100  188.081  7.8745  157.442  7.8745  1.01   2.27   0.36  -0.40  11.67046       4.254414 
1 1 1 15  4  17 o 190.307 2.4609 185.533 244.500 244.500 336.312  13.220  389.667  13.220  -2.71  -5.66  1.71  -2.12  -14.01826      4.921885 
1 1 1 15  4  18 o 322.064 3.5898 313.889 332.400 332.400 1010.18  32.691  1069.02  32.691  0.36   -0.19  -0.02 0.03   -9.135437      7.179634 
1 1 1 15  4  19 o 159.311 2.7961 154.634 309.300 309.300 254.274  12.599  254.035  12.599  0.01   -0.01  0.04  0.20   0.7489014E-01  5.592193 
1 1 1 15  4  20 o 145.989 2.3576 139.072 244.600 244.600 238.286  9.6880  189.846  9.6880  -1.65  -3.47  0.44  -0.54  16.59023       4.715215 
1 1 1 15  4  21 o 280.098 2.9177 273.949 262.300 262.300 820.997  23.098  751.797  23.098  -0.61  -4.55  2.13  -0.58  12.35278       5.835447 
1 1 1 15  4  22 o 88.368  2.2579 83.470  60.200  60.200  61.516   5.5360  96.832   5.5360  1.98   3.45   0.27  -0.46  -19.98227      4.515768 
1 1 1 15  4  23 f 178.453 2.3279 173.791 39.300  39.300  304.193  11.740  333.925  11.740  1.46   1.19   -0.14 -0.69  -8.330490      4.655737 
1 1 1 15  4  24 o 161.902 2.3899 156.204 128.600 128.600 278.709  10.929  246.829  10.929  -0.31  0.38   0.01  0.03   9.845352       4.779777 
1 1 1 15  4  25 o 65.522  2.6275 60.630  292.800 292.800 41.806   4.8679  44.240   4.8679  0.17   -0.41  0.61  0.63   -1.857338      5.254930 
1 1 1 15  4  26 o 185.727 2.4723 181.203 220.600 220.600 333.019  12.981  358.360  12.981  -0.85  -0.73  -0.06 -0.39  -6.822250      4.944653 
1 1 1 15  4  27 o 83.276  4.7057 78.453  70.900  70.900  85.999   10.881  55.264   10.881  0.64   1.86   0.27  -0.21  18.45331       9.411351 
1 1 1 15  4  28 o 106.331 4.3707 100.361 16.700  16.700  143.793  12.838  87.096   12.838  2.47   0.74   -0.21 -0.14  26.66019       8.741381 
1 1 1 15  4  29 o 55.891  10.290 47.759  0.0000  0.0000  32.739   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  4  30 o 140.184 4.3199 135.333 224.400 224.400 165.555  16.942  232.655  16.942  -0.14  -0.13  -0.00 -0.00  -23.93280      8.639811 
1 1 1 15  4  31 o 169.676 4.0555 165.394 258.000 258.000 311.161  19.424  268.830  19.424  -0.21  -0.99  0.16  -0.07  12.47417       8.111067 
1 1 1 15  4  32 o 133.187 7.0769 129.483 0.0000  0.0000  179.204  18.851  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  4  33 o 69.625  8.9793 64.189  0.0000  0.0000  49.394   12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  4  34 o 25.547  11.345 18.367  0.0000  0.0000  -3.6270  11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  4  35 f 68.275  7.2696 63.635  0.0000  0.0000  47.390   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  4  36 o 80.805  8.4162 75.428  0.0000  0.0000  67.005   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  4  37 o 87.312  7.8163 83.603  0.0000  0.0000  78.220   13.649  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  4  38 o 44.715  15.695 41.009  0.0000  0.0000  21.189   17.419  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  4  39 o 58.188  13.531 51.513  0.0000  0.0000  38.370   15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  4  40 o 134.984 8.8388 131.567 0.0000  0.0000  190.992  23.862  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  4  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  4  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  4  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  5  0  o 229.862 3.2609 222.343 76.700  76.700  548.493  21.189  509.359  21.189  0.26   1.11   0.39  -0.19  8.512451       6.521722 
1 1 1 15  5  1  o 494.663 6.3476 482.363 233.200 233.200 2365.21  88.767  2543.74  88.767  -0.79  -1.06  0.08  -0.28  -18.04623      12.69529 
1 1 1 15  5  2  o 403.495 5.2713 392.839 239.300 239.300 1575.47  60.132  1687.95  60.132  -0.68  -1.15  0.18  -0.33  -13.93890      10.54265 
1 1 1 15  5  3  o 153.699 2.6798 142.786 18.500  18.500  211.036  11.597  263.103  11.597  2.38   0.80   -0.37 -0.27  -16.93802      5.359668 
1 1 1 15  5  4  o 314.519 4.4044 306.527 173.900 173.900 988.414  39.181  992.852  39.181  -0.05  0.00   -0.13 0.03   -0.7055664     8.808854 
1 1 1 15  5  5  o 112.172 2.3885 98.921  222.500 222.500 148.661  7.4927  104.993  7.4927  -4.48  -4.10  -0.16 -1.87  19.46452       4.776912 
1 1 1 15  5  6  o 368.479 4.1931 359.040 127.400 127.400 1222.36  43.524  1504.31  43.524  -1.62  2.11   0.04  0.15   -38.25912      8.386118 
1 1 1 15  5  7  o 213.099 3.0894 203.665 268.600 268.600 470.655  18.612  438.584  18.612  -0.02  -0.93  0.35  -0.02  7.524826       6.178867 
1 1 1 15  5  8  o 432.731 5.7017 421.845 220.000 220.000 1920.27  69.773  1835.90  69.773  -0.28  -0.24  -0.01 -0.07  9.749298       11.40341 
1 1 1 15  5  9  o 401.710 5.3638 391.648 166.700 166.700 1610.40  60.944  1625.20  60.944  -0.12  0.03   -0.16 0.08   -1.841431      10.72764 
1 1 1 15  5  10 o 583.993 7.4864 569.330 11.500  11.500  3391.18  123.653 3465.20  123.653 0.34   0.07   -0.20 -0.08  -6.337402      14.97274 
1 1 1 15  5  11 o 85.354  2.3921 40.639  226.500 226.500 72.063   5.7746  73.734   5.7746  -0.10  -0.11  0.02  -0.32  -0.9784775     4.784142 
1 1 1 15  5  12 o 284.582 3.3123 274.252 336.000 336.000 766.019  26.630  856.934  26.630  1.40   -0.62  -0.11 0.13   -15.97333      6.624641 
1 1 1 15  5  13 o 316.838 4.2756 308.116 258.600 258.600 928.281  38.227  1086.68  38.227  -0.80  -3.96  0.62  -0.26  -24.99643      8.551294 
1 1 1 15  5  14 o 123.756 2.0298 116.778 221.900 221.900 134.630  7.0632  173.048  7.0632  -3.40  -3.05  -0.11 -1.00  -15.52160      4.059577 
1 1 1 15  5  15 o 386.387 4.2180 376.398 243.300 243.300 1422.94  46.054  1572.60  46.054  -1.27  -2.53  0.32  -0.43  -19.36691      8.435995 
1 1 1 15  5  16 o 529.020 5.4540 515.637 359.800 359.800 2819.59  81.608  2803.03  81.608  0.08   -0.00  -0.10 0.00   1.565186       10.90807 
1 1 1 15  5  17 o 75.069  1.8916 59.501  108.900 108.900 52.449   4.0088  60.466   4.0088  -0.37  1.07   0.39  0.30   -5.340164      3.783244 
1 1 1 15  5  18 f 268.892 3.0706 261.701 60.700  60.700  693.431  23.337  755.758  23.337  1.36   2.41   0.50  -0.83  -11.58972      6.141249 
1 1 1 15  5  19 o 202.434 2.6422 198.662 76.300  76.300  408.995  15.129  411.811  15.129  0.06   0.26   1.86  -0.96  -0.6954803     5.284461 
1 1 1 15  5  20 o 161.538 2.3652 155.201 220.400 220.400 280.331  10.786  242.868  10.786  -1.86  -1.59  -0.09 -0.58  11.59590       4.730390 
1 1 1 15  5  21 o 92.851  1.9938 75.805  37.400  37.400  75.261   5.2019  98.073   5.2019  2.13   1.63   -0.15 -0.56  -12.28426      3.987629 
1 1 1 15  5  22 o 79.998  2.2018 74.991  68.800  68.800  76.740   4.9156  52.544   4.9156  1.44   3.70   0.67  -0.61  15.12304       4.403646 
1 1 1 15  5  23 o 263.385 2.9241 256.825 121.400 121.400 731.515  21.762  660.024  21.762  -1.43  2.34   0.32  0.61   13.57153       5.848289 
1 1 1 15  5  24 o 87.860  2.2094 81.536  239.400 239.400 65.716   5.4405  89.817   5.4405  -2.41  -4.07  0.76  -1.38  -13.71536      4.418842 
1 1 1 15  5  25 o 158.303 2.4622 153.847 101.400 101.400 252.270  11.024  249.836  11.024  -0.03  0.13   0.37  0.15   0.7687531      4.924360 
1 1 1 15  5  26 o 163.419 2.9557 159.282 355.200 355.200 281.095  13.649  254.703  13.649  0.28   -0.02  -0.02 0.00   8.074799       5.911330 
1 1 1 15  5  27 o 69.868  5.4967 65.363  164.300 164.300 37.463   10.595  62.614   10.595  -0.83  0.23   -0.07 0.05   -17.99854      10.99343 
1 1 1 15  5  28 o 136.958 4.1890 133.383 78.900  78.900  165.698  16.131  212.945  16.131  0.36   1.86   0.29  -0.12  -17.24863      8.377910 
1 1 1 15  5  29 o 172.726 3.5384 168.191 335.100 335.100 328.533  17.228  271.836  17.228  1.95   -0.91  -0.23 0.27   16.41219       7.076895 
1 1 1 15  5  30 o 203.206 4.0804 197.984 252.000 252.000 435.244  23.433  396.062  23.433  -0.25  -0.76  0.15  -0.11  9.640823       8.160833 
1 1 1 15  5  31 o 110.814 4.8004 106.697 325.900 325.900 151.238  14.794  99.218   14.794  0.04   -0.03  -0.00 0.00   23.47147       9.600876 
1 1 1 15  5  32 o 195.901 6.6872 190.939 0.0000  0.0000  387.567  26.201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  5  33 o 40.153  13.890 29.829  0.0000  0.0000  15.653   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  5  34 o 112.805 5.5210 109.377 0.0000  0.0000  128.378  12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  5  35 o 61.713  8.8546 54.029  0.0000  0.0000  39.134   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  5  36 o 67.889  8.1896 63.902  0.0000  0.0000  47.342   11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  5  37 o 78.930  10.883 73.293  0.0000  0.0000  65.573   17.181  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  5  38 o 64.534  13.789 59.669  0.0000  0.0000  46.960   17.276  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  5  39 o 58.454  14.136 55.752  0.0000  0.0000  39.563   16.369  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  5  40 o 66.784  15.626 63.204  0.0000  0.0000  53.308   20.521  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  5  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  5  42 o 29.630  13.491 2.2707  0.0000  0.0000  -5.4405  17.658  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  5  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  6  0  o 231.211 3.3649 223.801 294.400 294.400 522.674  22.001  547.634  22.001  0.18   -0.39  0.10  0.12   -5.397614      6.729818 
1 1 1 15  6  1  o 148.577 3.0944 131.137 65.200  65.200  195.096  12.933  248.356  12.933  0.86   1.86   0.20  -0.23  -17.92343      6.188888 
1 1 1 15  6  2  o 70.274  2.7854 56.587  300.100 300.100 37.225   5.3928  63.330   5.3928  2.48   -4.27  0.75  1.31   -18.57377      5.570797 
1 1 1 15  6  3  o 314.454 4.1281 306.660 55.100  55.100  956.916  36.700  1024.16  36.700  0.80   1.14   0.18  -0.49  -10.69205      8.256187 
1 1 1 15  6  4  o 113.189 2.5824 89.388  273.600 273.600 120.599  8.2563  136.014  8.2563  0.02   -0.31  0.04  0.01   -6.809387      5.164824 
1 1 1 15  6  5  o 410.988 4.1560 400.742 98.100  98.100  1643.33  48.297  1740.69  48.297  -0.12  0.86   0.16  0.05   -11.84427      8.312060 
1 1 1 15  6  6  o 442.157 4.8922 430.580 126.800 126.800 1952.06  61.182  1966.23  61.182  -0.13  0.17   0.19  0.64   -1.602844      9.784449 
1 1 1 15  6  7  o 306.078 4.4139 298.012 255.200 255.200 894.111  38.179  983.927  38.179  -0.15  -0.59  0.05  -0.03  -14.67221      8.827846 
1 1 1 15  6  8  o 186.906 2.9721 177.263 118.700 118.700 334.975  15.701  364.612  15.701  -0.57  1.04   0.20  0.31   -7.928207      5.944124 
1 1 1 15  6  9  o 224.956 3.3022 216.234 120.100 120.100 551.834  20.951  463.353  20.951  -2.42  4.17   0.55  0.96   19.66623       6.604433 
1 1 1 15  6  10 o 446.527 4.7385 435.426 287.500 287.500 1990.29  59.846  2007.28  59.846  0.05   -0.15  0.17  0.12   -1.902435      9.477088 
1 1 1 15  6  11 o 223.996 2.6757 217.968 303.200 303.200 482.347  16.942  522.340  16.942  0.82   -1.26  0.17  0.38   -8.927109      5.351422 
1 1 1 15  6  12 o 102.954 1.8703 92.132  244.600 244.600 100.555  5.4405  111.674  5.4405  -0.51  -1.08  0.34  -0.42  -5.400314      3.740519 
1 1 1 15  6  13 o 44.395  3.3549 33.741  330.800 330.800 21.571   4.1997  17.992   4.1997  0.41   -0.23  -0.14 0.22   4.031162       6.709812 
1 1 1 15  6  14 o 110.693 1.8452 98.360  139.200 139.200 118.499  5.7746  126.755  5.7746  -0.54  0.46   -0.06 0.39   -3.729355      3.690390 
1 1 1 15  6  15 o 357.524 3.9586 348.347 139.700 139.700 1218.06  39.993  1346.25  39.993  -1.31  1.11   -0.03 0.21   -17.92703      7.917189 
1 1 1 15  6  16 o 115.132 2.2051 107.774 57.700  57.700  120.885  7.1586  144.986  7.1586  1.41   2.23   0.34  -0.71  -10.46652      4.410257 
1 1 1 15  6  17 o 89.358  2.0582 82.316  41.100  41.100  79.890   5.2019  79.938   5.2019  0.00   0.00   -0.01 -0.08  -0.2670288E-01 4.116362 
1 1 1 15  6  18 o 78.266  2.0547 66.822  187.800 187.800 67.148   4.5338  55.742   4.5338  -2.10  -0.29  -0.95 -0.27  7.286705       4.109455 
1 1 1 15  6  19 f 162.071 2.2600 155.919 224.900 224.900 271.502  10.356  254.560  10.356  -0.33  -0.33  -0.00 -0.10  5.226746       4.520094 
1 1 1 15  6  20 o 39.430  4.2391 26.915  297.800 297.800 9.3062   4.2952  24.101   4.2952  0.94   -1.79  0.16  0.24   -19.21677      8.478139 
1 1 1 15  6  21 o 99.945  2.1441 90.125  154.300 154.300 99.600   6.0610  100.411  6.0610  -0.01  0.00   -0.01 0.01   -0.4058762     4.288112 
1 1 1 15  6  22 o 168.793 2.3993 162.941 254.200 254.200 281.620  11.454  289.112  11.454  -0.13  -0.47  0.59  -0.36  -2.219482      4.798513 
1 1 1 15  6  23 o 140.128 2.2999 136.301 260.300 260.300 195.287  9.1153  198.007  9.1153  -0.02  -0.11  0.17  -0.06  -0.9706421     4.599811 
1 1 1 15  6  24 o 305.245 3.3056 297.516 1.1000  1.1000  941.453  28.539  928.138  28.539  0.18   0.00   -0.13 -0.01  2.181061       6.611243 
1 1 1 15  6  25 o 190.279 2.5024 185.346 252.100 252.100 347.097  13.458  378.691  13.458  -0.26  -0.79  0.12  -0.09  -8.301880      5.004857 
1 1 1 15  6  26 o 50.885  8.2533 43.239  0.0000  0.0000  26.153   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  6  27 o 230.572 3.6590 224.730 146.900 146.900 530.501  23.862  537.087  23.862  -0.06  0.04   -0.02 0.04   -1.428177      7.317989 
1 1 1 15  6  28 o 138.677 3.9119 133.970 107.700 107.700 180.922  15.319  205.977  15.319  -0.32  0.99   0.25  0.18   -9.033630      7.823738 
1 1 1 15  6  29 o 230.556 3.6450 224.706 53.900  53.900  524.583  23.767  543.673  23.767  0.13   0.18   0.02  -0.07  -4.139908      7.290008 
1 1 1 15  6  30 o 94.348  6.9552 88.392  0.0000  0.0000  89.817   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  6  31 o 179.178 4.1884 174.349 175.800 175.800 345.761  21.189  301.902  21.189  -1.11  0.08   -0.23 0.03   12.23878       8.376852 
1 1 1 15  6  32 o 209.120 4.3733 203.813 133.300 133.300 445.027  25.866  437.964  25.866  -0.15  0.16   0.03  0.48   1.688797       8.746530 
1 1 1 15  6  33 o 46.169  9.5250 40.616  0.0000  0.0000  22.621   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  6  34 o 37.877  13.065 29.608  0.0000  0.0000  14.126   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  6  35 o 111.365 6.1924 108.545 0.0000  0.0000  125.848  13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  6  36 f 94.614  6.9609 88.974  0.0000  0.0000  91.392   13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  6  37 o 112.684 7.4328 109.831 0.0000  0.0000  130.478  16.751  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  6  38 o 43.025  15.769 30.013  0.0000  0.0000  18.994   17.753  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  6  39 o 37.189  14.518 32.510  0.0000  0.0000  11.979   15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  6  40 o 46.045  15.253 42.179  0.0000  0.0000  24.626   16.369  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  6  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  6  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  7  0  o 215.090 2.6252 208.731 327.200 327.200 430.328  15.940  496.712  15.940  2.55   -1.64  -0.33 0.72   -15.43167      5.250325 
1 1 1 15  7  1  o 231.836 3.4748 223.601 76.200  76.200  565.148  22.764  511.650  22.764  0.34   1.37   0.34  -0.18  11.53802       6.949656 
1 1 1 15  7  2  o 402.627 5.3854 392.400 204.000 204.000 1603.86  61.325  1647.10  61.325  -0.15  -0.07  -0.03 -0.03  -5.369476      10.77090 
1 1 1 15  7  3  o 110.476 2.1719 100.435 211.200 211.200 129.809  6.7768  114.633  6.7768  -0.70  -0.42  -0.12 -0.23  6.868591       4.343834 
1 1 1 15  7  4  o 166.646 2.1253 159.778 148.900 148.900 226.928  9.8789  333.878  9.8789  -11.90 7.17   -1.05 1.99   -32.08890      4.250564 
1 1 1 15  7  5  o 242.546 2.6652 231.858 40.100  40.100  571.782  18.278  605.905  18.278  1.34   1.13   -0.15 -0.89  -7.034256      5.330446 
1 1 1 15  7  6  o 308.585 3.1499 301.407 169.400 169.400 934.581  27.489  972.140  27.489  -1.18  0.22   -0.63 0.24   -6.085663      6.299894 
1 1 1 15  7  7  o 576.170 6.2261 561.583 287.900 287.900 3304.42  101.461 3363.40  101.461 0.03   -0.11  0.02  0.01   -5.118896      12.45225 
1 1 1 15  7  8  f 357.937 4.0069 348.789 109.000 109.000 1290.98  40.565  1276.00  40.565  -0.08  0.24   0.26  0.21   2.093323       8.013836 
1 1 1 15  7  9  o 162.680 2.6520 153.835 42.700  42.700  287.824  12.170  242.868  12.170  1.62   1.50   -0.03 -0.37  13.81729       5.303993 
1 1 1 15  7  10 o 164.468 2.4417 159.910 158.700 158.700 272.839  11.358  268.591  11.358  -0.34  0.13   -0.78 0.71   1.291260       4.883478 
1 1 1 15  7  11 o 280.520 3.1580 273.214 140.100 140.100 777.807  25.055  798.376  25.055  -0.28  0.24   -0.03 0.18   -3.666229      6.316059 
1 1 1 15  7  12 o 107.676 1.9747 96.157  208.500 208.500 117.974  6.0132  114.061  6.0132  -0.24  -0.13  -0.14 -0.22  1.817200       3.949310 
1 1 1 15  7  13 o 243.629 2.9043 237.337 289.000 289.000 622.847  19.996  566.485  19.996  0.34   -0.98  0.10  0.08   11.56720       5.808636 
1 1 1 15  7  14 o 214.651 2.6176 207.701 170.600 170.600 459.106  15.892  463.448  15.892  -0.08  0.01   -0.08 0.03   -1.011612      5.235248 
1 1 1 15  7  15 o 132.075 2.0441 125.594 113.700 113.700 176.006  7.6359  173.143  7.6359  -0.01  0.03   0.01  0.01   1.084015       4.088214 
1 1 1 15  7  16 o 232.835 2.7393 226.934 131.000 131.000 543.768  18.040  542.193  18.040  -0.00  0.00   0.00  0.01   0.3381958      5.478563 
1 1 1 15  7  17 o 171.394 2.2840 167.072 0.3000  0.3000  291.833  11.072  296.366  11.072  0.08   0.00   -0.05 -0.00  -1.322617      4.567996 
1 1 1 15  7  18 o 124.894 2.0712 119.932 198.500 198.500 167.846  7.3018  144.843  7.3018  -1.64  -0.55  -0.33 -0.25  9.209038       4.142471 
1 1 1 15  7  19 o 100.744 2.0937 93.806  45.000  45.000  100.030  5.9655  103.179  5.9655  0.07   0.07   0.00  -0.06  -1.563263      4.187483 
1 1 1 15  7  20 o 49.155  2.8545 30.110  197.000 197.000 22.526   3.9611  25.962   3.9611  -0.06  -0.02  -0.00 -0.00  -3.495171      5.708902 
1 1 1 15  7  21 o 79.125  2.3927 71.246  70.000  70.000  67.148   5.3451  58.414   5.3451  0.13   0.35   0.05  -0.04  5.518768       4.785386 
1 1 1 15  7  22 o 109.429 2.1453 103.731 198.900 198.900 113.965  6.6336  125.992  6.6336  -1.74  -0.60  -1.15 -0.89  -5.495110      4.290578 
1 1 1 15  7  23 o 185.674 2.4992 179.160 257.600 257.600 341.179  13.124  349.627  13.124  -0.04  -0.20  0.11  -0.05  -2.274719      4.998373 
1 1 1 15  7  24 o 120.277 2.2588 115.779 178.700 178.700 126.707  7.6359  164.266  7.6359  -3.76  0.08   -0.78 0.03   -15.61353      4.517598 
1 1 1 15  7  25 o 182.656 3.4386 178.042 223.200 223.200 378.452  17.658  293.789  17.658  -0.81  -0.76  -0.00 -0.05  23.17546       6.877247 
1 1 1 15  7  26 o 201.099 3.8221 195.935 231.400 231.400 445.457  21.667  368.764  21.667  -1.29  -1.61  0.06  -0.26  19.06836       7.644223 
1 1 1 15  7  27 o 176.305 3.8286 171.865 54.700  54.700  306.532  19.090  318.081  19.090  0.13   0.18   0.03  -0.10  -3.275345      7.657259 
1 1 1 15  7  28 o 174.992 4.0448 170.668 9.3000  9.3000  291.117  19.996  325.383  19.996  1.55   0.25   -0.65 -0.22  -9.790680      8.089608 
1 1 1 15  7  29 o 164.628 4.0962 160.457 265.500 265.500 254.942  19.042  291.069  19.042  -0.01  -0.16  0.01  -0.00  -10.97237      8.192484 
1 1 1 15  7  30 f 74.878  10.230 70.338  0.0000  0.0000  57.317   15.319  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  7  31 o 172.411 3.8852 168.080 39.600  39.600  324.237  18.899  275.654  18.899  0.57   0.47   -0.01 -0.07  14.08932       7.770349 
1 1 1 15  7  32 o 96.408  3.2972 89.806  21.500  21.500  100.602  8.9721  86.667   8.9721  0.49   0.19   -0.08 -0.08  7.227303       6.594492 
1 1 1 15  7  33 o 53.950  9.8292 49.291  0.0000  0.0000  30.877   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  7  34 o 41.101  12.127 24.749  0.0000  0.0000  18.183   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  7  35 o 29.461  11.893 24.662  0.0000  0.0000  4.8679   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  7  36 o 63.801  11.734 61.320  0.0000  0.0000  44.527   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  7  37 o 30.891  13.210 16.903  0.0000  0.0000  1.9090   14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  7  38 o 30.629  13.683 25.707  0.0000  0.0000  -3.1498  17.181  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  7  39 f 74.103  11.496 69.434  0.0000  0.0000  59.894   17.038  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  7  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  7  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  7  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  8  0  o 296.866 3.4883 289.071 39.900  39.900  933.149  29.255  833.215  29.255  2.07   1.73   -0.09 -0.50  16.83151       6.976639 
1 1 1 15  8  1  o 152.962 2.5267 141.617 288.700 288.700 240.434  10.929  227.930  10.929  0.30   -0.89  0.59  0.45   4.087189       5.053466 
1 1 1 15  8  2  o 73.826  2.3367 66.044  47.100  47.100  64.809   4.8201  45.147   4.8201  2.18   2.35   0.05  -0.75  13.31669       4.673496 
1 1 1 15  8  3  o 436.169 4.3328 425.459 88.000  88.000  1890.73  53.451  1922.23  53.451  0.02   0.54   0.58  -0.04  -3.610748      8.665576 
1 1 1 15  8  4  o 360.330 3.7368 351.203 342.700 342.700 1305.83  38.084  1295.14  38.084  0.14   -0.04  -0.17 0.12   1.483368       7.473571 
1 1 1 15  8  5  o 266.008 2.9749 259.266 311.000 311.000 708.464  22.383  708.273  22.383  0.00   -0.00  0.00  0.01   0.3588867E-01  5.949771 
1 1 1 15  8  6  o 274.097 2.9124 267.053 286.700 286.700 771.364  22.573  733.137  22.573  0.40   -1.33  0.53  0.35   6.973297       5.824844 
1 1 1 15  8  7  o 286.745 2.9874 278.874 100.300 100.300 873.446  24.196  774.562  24.196  -0.74  4.08   0.89  0.33   17.24252       5.974801 
1 1 1 15  8  8  o 253.196 2.8270 247.275 35.500  35.500  618.265  20.235  665.846  20.235  1.41   1.00   -0.17 -0.50  -9.396072      5.654011 
1 1 1 15  8  9  o 159.188 2.2019 154.466 297.900 297.900 217.049  9.8312  292.978  9.8312  4.10   -7.74  0.94  1.38   -23.84879      4.403896 
1 1 1 15  8  10 o 177.755 2.3355 171.753 341.800 341.800 309.729  11.740  322.806  11.740  0.76   -0.25  -0.49 0.36   -3.678207      4.670959 
1 1 1 15  8  11 o 371.708 4.0589 362.299 249.600 249.600 1354.65  42.665  1416.35  42.665  -0.03  -0.07  0.00  -0.00  -8.300507      8.117819 
1 1 1 15  8  12 o 167.640 2.2245 162.867 218.300 218.300 277.420  10.547  285.151  10.547  -0.17  -0.14  -0.03 -0.11  -2.305923      4.449048 
1 1 1 15  8  13 o 172.015 2.4769 166.891 315.800 315.800 334.832  11.979  260.001  11.979  4.08   -3.97  -0.03 0.94   21.75145       4.953776 
1 1 1 15  8  14 o 106.762 2.0546 101.031 331.800 331.800 114.156  6.2041  114.013  6.2041  0.01   -0.01  -0.22 0.33   0.6705475E-01  4.109123 
1 1 1 15  8  15 o 131.283 2.1207 125.682 113.000 113.000 172.284  7.8745  172.761  7.8745  -0.01  0.02   0.18  0.19   -0.1817627     4.241300 
1 1 1 15  8  16 o 76.409  2.0096 62.741  53.700  53.700  57.746   4.3429  59.130   4.3429  0.06   0.08   0.05  -0.15  -0.9056396     4.019206 
1 1 1 15  8  17 o 116.023 1.9636 110.127 3.4000  3.4000  132.053  6.4428  137.445  6.4428  0.27   0.02   -0.17 -0.02  -2.324013      3.927133 
1 1 1 15  8  18 o 55.067  2.6750 47.102  307.000 307.000 27.537   4.1520  33.359   4.1520  0.28   -0.38  0.03  0.12   -5.286591      5.349974 
1 1 1 15  8  19 o 91.901  2.0979 80.452  156.500 156.500 78.077   5.4405  91.296   5.4405  -0.22  0.10   -0.01 0.01   -7.192307      4.195717 
1 1 1 15  8  20 o 65.136  2.3077 58.698  57.700  57.700  50.492   4.1997  35.173   4.1997  1.58   2.49   0.37  -0.77  11.75965       4.615334 
1 1 1 15  8  21 o 104.587 2.1631 96.225  344.900 344.900 126.183  6.3473  94.064   6.3473  2.05   -0.55  -0.22 0.13   15.35479       4.326224 
1 1 1 15  8  22 o 37.632  3.9832 27.329  53.200  53.200  16.703   4.1043  12.313   4.1043  0.34   0.45   0.05  -0.18  6.323895       7.966377 
1 1 1 15  8  23 o 158.056 2.4661 152.533 349.700 349.700 248.165  11.024  252.365  11.024  0.07   -0.01  -0.03 0.01   -1.328552      4.932139 
1 1 1 15  8  24 o 38.159  4.6123 28.886  42.900  42.900  10.499   4.7247  20.044   4.7247  0.82   0.77   -0.02 -0.22  -13.03938      9.224605 
1 1 1 15  8  25 o 217.192 4.2812 211.788 166.200 166.200 484.065  26.296  464.976  26.296  -0.39  0.10   -0.20 0.10   4.394638       8.562425 
1 1 1 15  8  26 o 259.400 4.2678 253.108 59.800  59.800  661.647  31.307  691.999  31.307  0.46   0.78   0.32  -0.56  -5.850525      8.535701 
1 1 1 15  8  27 o 37.707  12.354 23.362  0.0000  0.0000  14.126   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  8  28 o 78.960  7.6760 73.580  0.0000  0.0000  63.044   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  8  29 o 130.096 4.3235 123.205 10.700  10.700  179.729  15.892  161.737  15.892  0.45   0.08   -0.12 -0.05  6.914871       8.646943 
1 1 1 15  8  30 o 190.257 3.7687 185.534 227.700 227.700 337.075  20.235  393.056  20.235  -1.08  -1.19  0.03  -0.29  -14.71179      7.537418 
1 1 1 15  8  31 o 86.539  8.6582 82.202  0.0000  0.0000  76.454   14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  8  32 o 78.375  7.0635 74.399  0.0000  0.0000  62.423   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  8  33 o 109.995 5.4234 107.209 0.0000  0.0000  122.317  11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  8  34 o 55.347  8.3640 51.795  0.0000  0.0000  31.546   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  8  35 o 45.142  14.252 39.923  0.0000  0.0000  22.526   14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  8  36 o 53.423  11.958 50.054  0.0000  0.0000  31.641   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  8  37 o 68.766  12.427 65.474  0.0000  0.0000  52.926   16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  8  38 o 62.250  14.770 58.815  0.0000  0.0000  45.911   18.135  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  8  39 o 46.389  15.863 41.662  0.0000  0.0000  25.055   17.706  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  8  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  8  41 o 116.654 10.473 112.033 0.0000  0.0000  148.470  24.435  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  9  0  o 70.154  2.1167 40.436  18.800  18.800  50.015   4.1997  48.488   4.1997  0.12   0.04   -0.14 -0.10  1.088440       4.233430 
1 1 1 15  9  1  o 101.526 2.1934 95.001  3.5000  3.5000  124.846  6.2041  83.517   6.2041  7.41   0.45   -1.63 -0.20  20.35399       4.386791 
1 1 1 15  9  2  o 123.182 1.9238 115.734 122.900 122.900 138.161  6.6814  166.128  6.6814  -1.12  1.73   0.15  0.34   -11.35159      3.847561 
1 1 1 15  9  3  o 216.416 2.6119 209.950 23.000  23.000  467.171  15.988  470.512  15.988  0.14   0.06   -0.40 -0.41  -0.7718201     5.223714 
1 1 1 15  9  4  o 246.386 2.8589 239.569 95.500  95.500  574.932  19.901  641.602  19.901  -0.26  2.71   0.62  0.12   -13.52969      5.717863 
1 1 1 15  9  5  o 228.340 3.5232 222.667 174.900 174.900 557.751  22.717  488.170  22.717  -4.71  0.42   -1.89 0.34   15.23640       7.046482 
1 1 1 15  9  6  o 192.549 2.5940 184.722 330.200 330.200 367.046  14.126  375.254  14.126  0.12   -0.07  -0.03 0.05   -2.131546      5.187925 
1 1 1 15  9  7  o 243.291 2.7256 238.051 304.800 304.800 589.297  18.756  595.930  18.756  0.25   -0.36  0.53  1.41   -1.363312      5.451230 
1 1 1 15  9  8  o 116.581 1.9765 106.126 289.900 289.900 122.126  6.4905  150.617  6.4905  1.25   -3.45  0.79  0.66   -12.21958      3.952988 
1 1 1 15  9  9  o 416.498 4.2188 405.998 213.800 213.800 1687.43  49.681  1793.76  49.681  -1.28  -0.86  -0.14 -0.34  -12.76471      8.437500 
1 1 1 15  9  10 o 77.258  1.7909 65.356  257.000 257.000 59.130   3.9134  60.323   3.9134  -0.01  -0.02  0.01  -0.00  -0.7721558     3.581861 
1 1 1 15  9  11 o 308.663 3.2237 300.027 314.700 314.700 1010.03  28.109  901.174  28.109  3.63   -3.66  0.01  1.53   17.63388       6.447403 
1 1 1 15  9  12 o 142.147 2.1059 137.482 307.200 307.200 218.433  8.4472  186.697  8.4472  1.66   -2.19  0.19  0.70   11.16330       4.211764 
1 1 1 15  9  13 o 253.531 3.0044 247.268 103.900 103.900 611.775  21.524  677.157  21.524  -0.75  3.02   0.85  0.45   -12.89427      6.008824 
1 1 1 15  9  14 o 213.958 2.7309 208.499 350.200 350.200 480.247  16.513  437.344  16.513  0.96   -0.17  -0.13 0.05   10.02628       5.461713 
1 1 1 15  9  15 o 185.595 2.5191 180.864 164.500 164.500 354.924  13.220  335.166  13.220  -0.48  0.13   -0.11 0.06   5.322830       5.038132 
1 1 1 15  9  16 o 94.951  2.0627 87.181  114.000 114.000 94.016   5.5360  86.571   5.5360  -0.27  0.61   0.24  0.27   3.920410       4.125310 
1 1 1 15  9  17 o 196.505 2.4688 191.284 292.100 292.100 360.555  13.697  413.911  13.697  0.85   -2.09  0.29  0.28   -13.57616      4.937526 
1 1 1 15  9  18 o 122.605 2.0158 118.225 154.400 154.400 164.743  6.9677  136.873  6.9677  -1.86  0.89   -0.26 0.32   11.36612       4.031509 
1 1 1 15  9  19 o 100.475 1.9833 94.311  81.400  81.400  105.995  5.6314  96.259   5.6314  0.08   0.53   0.14  -0.04  4.844841       3.966659 
1 1 1 15  9  20 o 110.549 2.1067 103.283 34.900  34.900  119.501  6.5859  125.276  6.5859  0.12   0.08   -0.01 -0.04  -2.611801      4.213455 
1 1 1 15  9  21 o 151.804 2.1897 144.849 298.900 298.900 228.789  9.4016  232.750  9.4016  0.04   -0.06  0.02  0.04   -1.304688      4.379442 
1 1 1 15  9  22 o 127.763 2.3139 122.163 138.900 138.900 154.340  8.3517  172.904  8.3517  -0.68  0.59   -0.03 0.21   -7.265289      4.627887 
1 1 1 15  9  23 o 289.412 3.4865 282.110 192.900 192.900 847.437  28.539  833.883  28.539  -0.16  -0.04  -0.10 -0.05  2.341553       6.972982 
1 1 1 15  9  24 f 172.689 3.2443 168.472 303.600 303.600 304.814  15.844  293.694  15.844  0.23   -0.35  0.12  0.29   3.219574       6.488629 
1 1 1 15  9  25 o 86.386  4.1902 79.898  71.200  71.200  62.375   10.118  88.910   10.118  0.26   0.76   0.06  -0.05  -15.35811      8.380470 
1 1 1 15  9  26 o 209.602 4.0905 204.317 279.200 279.200 476.668  24.196  408.614  24.196  0.11   -0.70  0.05  0.02   16.23421       8.181100 
1 1 1 15  9  27 o 138.623 4.1898 135.115 352.800 352.800 201.539  16.417  185.647  16.417  0.36   -0.04  -0.11 0.03   5.732117       8.379608 
1 1 1 15  9  28 o 165.963 3.6785 161.745 289.900 289.900 256.087  17.228  298.944  17.228  0.40   -1.11  0.15  0.13   -12.91142      7.357079 
1 1 1 15  9  29 o 96.882  7.3151 94.125  0.0000  0.0000  95.162   14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  9  30 o 198.378 3.8448 193.273 107.500 107.500 402.266  21.571  391.481  21.571  -0.10  0.33   0.34  0.24   2.718460       7.689512 
1 1 1 15  9  31 o 147.383 3.6345 143.648 299.200 299.200 205.691  15.129  233.037  15.129  0.10   -0.17  0.01  0.01   -9.277130      7.269069 
1 1 1 15  9  32 o 21.874  9.9071 11.248  0.0000  0.0000  -4.5815  9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  9  33 o 76.274  7.5709 73.110  0.0000  0.0000  59.607   11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  9  34 o 85.339  7.9690 82.739  0.0000  0.0000  75.070   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  9  35 o 101.390 7.6959 98.488  0.0000  0.0000  105.900  15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  9  36 f 33.909  13.719 28.462  0.0000  0.0000  7.8267   14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  9  37 o 24.795  11.832 16.762  0.0000  0.0000  -17.1329 16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  9  38 o 40.084  15.435 35.163  0.0000  0.0000  15.653   17.515  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  9  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  9  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  10 0  o 56.598  1.8263 44.296  351.400 351.400 35.554   2.9112  28.730   2.9112  0.88   -0.13  -0.22 0.07   6.028988       3.652599 
1 1 1 15  10 1  f 171.930 2.1654 166.936 213.700 213.700 322.472  10.499  270.357  10.499  -5.16  -3.44  -0.79 -1.89  15.15575       4.330701 
1 1 1 15  10 2  o 406.036 4.5595 395.520 160.100 160.100 1803.73  52.210  1512.04  52.210  -4.93  1.78   -0.46 0.39   35.91913       9.119054 
1 1 1 15  10 3  o 166.178 2.1133 157.986 193.100 193.100 310.636  9.8789  244.109  9.8789  -10.49 -2.44  -3.11 -1.53  20.01695       4.226536 
1 1 1 15  10 4  o 207.015 2.4984 201.281 331.500 331.500 400.548  14.604  458.533  14.604  2.88   -1.56  -0.41 0.63   -14.00499      4.996756 
1 1 1 15  10 5  o 201.772 2.4537 194.588 281.700 281.700 382.652  13.983  433.335  13.983  0.56   -2.68  0.59  0.26   -12.55945      4.907501 
1 1 1 15  10 6  o 96.165  1.8734 89.320  171.700 171.700 80.129   5.0588  105.852  5.0588  -1.55  0.23   -0.15 0.04   -13.37457      3.746833 
1 1 1 15  10 7  o 132.781 2.0977 128.462 222.800 222.800 170.279  7.8745  182.783  7.8745  -1.68  -1.55  -0.21 -2.79  -4.708389      4.195418 
1 1 1 15  10 8  o 133.916 1.9927 128.469 304.800 304.800 188.844  7.5404  170.375  7.5404  0.87   -1.25  0.20  0.52   6.895844       3.985476 
1 1 1 15  10 9  o 154.776 2.0627 149.448 176.300 176.300 226.880  9.0199  253.033  9.0199  -2.64  0.17   -1.15 0.15   -8.448608      4.125411 
1 1 1 15  10 10 o 204.098 2.4401 198.749 81.600  81.600  401.789  14.079  432.714  14.079  0.17   1.14   0.30  -0.09  -7.576050      4.880109 
1 1 1 15  10 11 o 106.869 1.7654 100.135 293.200 293.200 130.812  5.2974  98.884   5.2974  2.07   -4.82  0.97  1.02   14.93759       3.530829 
1 1 1 15  10 12 f 228.301 2.6905 222.515 2.7000  2.7000  513.177  17.372  531.121  17.372  0.08   0.00   -0.01 -0.00  -3.929932      5.381008 
1 1 1 15  10 13 o 27.717  3.9683 15.168  74.500  74.500  6.3950   3.0543  9.4494   3.0543  0.12   0.43   0.11  -0.07  -5.949160      7.936594 
1 1 1 15  10 14 o 66.288  2.2841 60.191  294.900 294.900 37.750   4.2474  50.731   4.2474  0.58   -1.24  0.17  0.20   -9.791386      4.568113 
1 1 1 15  10 15 o 75.583  2.0133 69.701  144.900 144.900 61.516   4.2952  53.021   4.2952  -1.46  1.03   -0.42 1.17   5.619591       4.026639 
1 1 1 15  10 16 o 229.956 2.7957 224.037 318.700 318.700 486.356  18.135  575.409  18.135  2.20   -1.93  -0.05 0.37   -19.36305      5.591341 
1 1 1 15  10 17 f 43.603  2.8040 35.278  323.700 323.700 16.656   3.4361  21.619   3.4361  1.18   -0.87  -0.32 1.02   -5.691418      5.608046 
1 1 1 15  10 18 o 69.741  2.2594 55.298  79.500  79.500  53.976   4.4383  43.715   4.4383  0.05   0.28   0.02  -0.01  7.356323       4.518900 
1 1 1 15  10 19 o 263.691 3.1674 257.006 109.000 109.000 694.958  23.623  699.778  23.623  -0.02  0.05   0.04  0.03   -0.9139709     6.334811 
1 1 1 15  10 20 o 252.241 3.1904 245.827 173.800 173.800 592.590  22.717  685.413  22.717  -3.10  0.34   -0.52 0.11   -18.39970      6.380872 
1 1 1 15  10 21 o 123.743 2.2953 117.912 129.900 129.900 131.862  7.9699  176.484  7.9699  -3.34  3.98   0.20  1.11   -18.03008      4.590690 
1 1 1 15  10 22 o 101.856 2.3205 93.084  157.500 157.500 99.934   6.6814  108.000  6.6814  -0.60  0.25   -0.26 0.26   -3.959213      4.640987 
1 1 1 15  10 23 o 129.119 2.8810 125.275 118.600 118.600 154.865  10.499  179.920  10.499  -0.34  0.62   0.05  0.08   -9.702354      5.762029 
1 1 1 15  10 24 o 118.932 3.3759 114.691 211.900 211.900 157.060  11.311  127.757  11.311  -0.82  -0.51  -0.06 -0.12  12.31910       6.751838 
1 1 1 15  10 25 o 259.703 4.3403 253.132 113.100 113.100 687.609  31.880  670.953  31.880  -0.10  0.22   0.12  0.12   3.206665       8.680536 
1 1 1 15  10 26 o 91.801  6.3423 86.763  0.0000  0.0000  84.997   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  10 27 o 240.263 6.3761 234.178 0.0000  0.0000  582.902  30.639  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  10 28 o 97.812  6.9528 94.582  0.0000  0.0000  96.928   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  10 29 o 241.460 6.0381 235.344 0.0000  0.0000  589.440  29.159  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  10 30 o 92.174  4.9964 89.124  0.0000  0.0000  85.712   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  10 31 o 75.097  6.5457 69.564  0.0000  0.0000  57.364   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  10 32 o 130.137 4.9141 126.841 0.0000  0.0000  171.139  12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  10 33 f 111.827 6.4015 108.995 0.0000  0.0000  127.614  14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  10 34 o 37.560  13.354 32.082  0.0000  0.0000  14.174   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  10 35 o 67.493  10.712 64.042  0.0000  0.0000  48.774   14.460  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  10 36 o 69.038  10.957 65.933  0.0000  0.0000  51.590   15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  10 37 o 44.253  15.464 35.045  0.0000  0.0000  22.287   16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  10 38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  10 39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  11 0  o 353.782 4.4599 345.034 168.500 168.500 1280.44  44.622  1233.95  44.622  -1.34  0.27   -1.10 0.46   6.569458       8.919781 
1 1 1 15  11 1  f 210.640 2.4215 205.252 328.500 328.500 421.976  14.413  467.123  14.413  1.51   -0.92  -0.17 0.33   -10.71663      4.842950 
1 1 1 15  11 2  o 126.243 1.9404 121.909 165.200 165.200 168.800  6.9200  150.474  6.9200  -1.66  0.44   -0.55 0.31   7.258232       3.880791 
1 1 1 15  11 3  o 70.044  1.9275 63.851  125.200 125.200 50.206   3.8179  48.010   3.8179  -0.15  0.21   0.10  0.28   1.567093       3.854978 
1 1 1 15  11 4  o 196.204 2.5308 191.293 338.000 338.000 405.368  14.031  366.139  14.031  2.25   -0.91  -0.59 0.57   9.997055       5.061565 
1 1 1 15  11 5  o 160.374 2.0738 156.101 232.800 232.800 247.592  9.4016  267.493  9.4016  -0.60  -0.79  0.08  -0.29  -6.204529      4.147603 
1 1 1 15  11 6  o 139.226 2.0118 134.324 343.900 343.900 195.812  7.9222  192.233  7.9222  0.43   -0.12  -1.28 0.81   1.285431       4.023678 
1 1 1 15  11 7  o 328.138 4.0269 319.687 27.600  27.600  1104.43  37.368  1057.47  37.368  0.76   0.40   -0.20 -0.29  7.155609       8.053876 
1 1 1 15  11 8  o 119.561 1.9490 114.030 119.900 119.900 136.825  6.5859  149.472  6.5859  -0.19  0.33   0.03  0.05   -5.288902      3.897913 
1 1 1 15  11 9  o 115.907 2.3646 108.687 146.100 146.100 123.414  7.7313  146.131  7.7313  -1.19  0.80   -0.11 0.27   -9.799522      4.729249 
1 1 1 15  11 10 o 169.435 2.3241 164.730 25.800  25.800  268.878  11.120  306.723  11.120  2.04   0.98   -0.35 -0.44  -11.16808      4.648187 
1 1 1 15  11 11 o 182.855 2.2868 177.658 243.300 243.300 367.094  11.788  304.050  11.788  -1.81  -3.60  0.44  -0.60  17.23865       4.573622 
1 1 1 15  11 12 o 223.476 2.6387 217.985 347.000 347.000 470.464  16.656  531.169  16.656  1.93   -0.45  -0.29 0.14   -13.58199      5.277382 
1 1 1 15  11 13 o 82.064  1.9687 60.809  1.8000  1.8000  58.032   4.5338  77.504   4.5338  3.76   0.12   -1.23 -0.08  -11.86364      3.937338 
1 1 1 15  11 14 o 159.860 2.2184 154.338 96.800  96.800  268.066  10.022  244.061  10.022  -0.23  1.94   0.87  0.21   7.508224       4.436725 
1 1 1 15  11 15 o 68.667  2.1759 63.766  132.400 132.400 53.499   4.1997  41.329   4.1997  -1.49  1.64   0.08  0.81   8.861305       4.351800 
1 1 1 15  11 16 o 163.838 2.2687 159.871 242.900 242.900 253.081  10.499  285.056  10.499  -0.79  -1.54  0.25  -0.34  -9.758179      4.537426 
1 1 1 15  11 17 o 227.812 2.8974 221.922 186.200 186.200 501.485  18.660  539.378  18.660  -1.23  -0.13  -0.36 -0.08  -8.316681      5.794816 
1 1 1 15  11 18 o 380.498 4.2677 370.834 128.000 128.000 1407.77  45.911  1504.07  45.911  -0.82  1.05   0.07  0.29   -12.65543      8.535439 
1 1 1 15  11 19 o 121.194 2.2564 115.627 333.400 333.400 167.273  7.6836  128.235  7.6836  5.13   -2.57  -1.02 1.36   16.10567       4.512783 
1 1 1 15  11 20 o 232.042 3.8129 225.878 285.800 285.800 564.290  25.007  518.140  25.007  0.37   -1.31  0.37  0.23   9.944138       7.625800 
1 1 1 15  11 21 o 122.004 2.2883 113.553 153.100 153.100 136.539  7.8745  162.214  7.8745  -0.48  0.24   -0.02 0.03   -10.52242      4.576616 
1 1 1 15  11 22 o 301.740 4.1885 294.092 15.600  15.600  908.094  35.745  924.511  35.745  0.09   0.03   -0.03 -0.02  -2.720367      8.376928 
1 1 1 15  11 23 o 134.902 3.3538 129.259 327.600 327.600 163.837  12.742  202.684  12.742  2.14   -1.36  -0.28 0.60   -14.39845      6.707695 
1 1 1 15  11 24 o 181.949 3.8668 177.405 147.100 147.100 359.840  19.853  307.439  19.853  -0.91  0.59   -0.06 0.13   14.39989       7.733672 
1 1 1 15  11 25 o 82.182  7.1428 71.896  0.0000  0.0000  68.341   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  11 26 o 98.706  3.7962 94.512  147.200 147.200 101.127  10.595  95.257   10.595  -0.07  0.04   -0.01 0.02   2.973518       7.592446 
1 1 1 15  11 27 o 93.406  7.4085 89.457  0.0000  0.0000  88.624   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  11 28 o 78.360  8.1001 73.825  0.0000  0.0000  62.757   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  11 29 o 36.727  9.3850 21.840  0.0000  0.0000  14.460   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  11 30 o 103.526 5.2553 100.362 0.0000  0.0000  108.429  10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  11 31 o 28.659  10.328 16.116  0.0000  0.0000  7.4450   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  11 32 o 71.514  7.7078 68.534  0.0000  0.0000  52.640   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  11 33 o 104.704 6.7686 102.052 0.0000  0.0000  112.581  14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  11 34 o 64.191  10.223 59.911  0.0000  0.0000  43.906   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  11 35 o 61.310  12.027 57.756  0.0000  0.0000  42.331   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  11 36 o 101.080 8.2152 98.521  0.0000  0.0000  107.284  16.608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  11 37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  11 38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  12 0  o 120.204 1.9655 112.759 199.400 199.400 141.502  6.6814  147.801  6.6814  -0.20  -0.07  -0.06 -0.05  -2.620361      3.931039 
1 1 1 15  12 1  o 86.878  1.9438 81.373  358.400 358.400 71.968   4.7724  79.222   4.7724  0.54   -0.02  -0.20 0.01   -4.174858      3.887666 
1 1 1 15  12 2  o 62.270  2.2258 56.256  77.000  77.000  41.520   3.9134  36.223   3.9134  0.12   0.54   0.20  -0.10  4.253521       4.451581 
1 1 1 15  12 3  o 69.540  2.0658 55.993  244.300 244.300 51.637   4.0565  45.290   4.0565  -0.13  -0.26  0.03  -0.04  4.563805       4.131536 
1 1 1 15  12 4  o 171.728 2.2284 165.900 15.900  15.900  324.524  10.786  267.446  10.786  2.38   0.68   -0.25 -0.16  16.61870       4.456720 
1 1 1 15  12 5  o 92.358  1.9014 75.180  10.200  10.200  89.244   4.9633  81.608   4.9633  0.99   0.18   -0.66 -0.25  4.133827       3.802829 
1 1 1 15  12 6  o 50.436  2.7223 43.497  317.300 317.300 33.121   3.7702  18.851   3.7702  1.56   -1.44  -0.03 0.35   14.14628       5.444638 
1 1 1 15  12 7  o 205.788 3.0829 200.504 191.400 191.400 423.313  17.944  425.842  17.944  -0.08  -0.02  -0.27 -0.12  -0.6145630     6.165844 
1 1 1 15  12 8  o 213.999 2.6265 208.954 218.200 218.200 473.280  15.892  444.598  15.892  -1.09  -0.86  -0.15 -0.64  6.701492       5.253088 
1 1 1 15  12 9  f 144.070 2.1945 139.735 222.400 222.400 223.301  8.9244  192.949  8.9244  -1.19  -1.08  -0.03 -0.30  10.53394       4.388954 
1 1 1 15  12 10 o 90.136  2.0606 86.929  350.000 350.000 60.562   5.1065  105.184  5.1065  9.20   -1.62  -1.68 0.61   -24.75269      4.121273 
1 1 1 15  12 11 o 197.341 2.7621 192.242 213.000 213.000 398.257  15.415  382.461  15.415  -0.51  -0.33  -0.15 -0.33  4.002380       5.524271 
1 1 1 15  12 12 o 247.458 3.1030 241.386 286.300 286.300 601.085  21.714  627.238  21.714  0.30   -1.04  0.63  0.40   -5.284286      6.205915 
1 1 1 15  12 13 o 173.941 2.3379 169.276 52.400  52.400  306.436  11.502  299.659  11.502  0.10   0.12   0.02  -0.09  1.948029       4.675812 
1 1 1 15  12 14 o 193.412 2.5425 188.120 210.000 210.000 333.066  13.840  418.970  13.840  -4.65  -2.69  -0.43 -0.75  -22.20734      5.084931 
1 1 1 15  12 15 o 92.635  1.9744 88.390  223.400 223.400 77.647   5.1542  94.589   5.1542  -1.21  -1.15  -0.02 -0.41  -9.144562      3.948764 
1 1 1 15  12 16 o 162.889 2.3427 158.946 321.100 321.100 277.563  10.786  254.226  10.786  1.61   -1.30  -0.24 1.13   7.163452       4.685466 
1 1 1 15  12 17 o 172.130 2.7846 167.770 337.300 337.300 304.909  13.554  289.256  13.554  0.09   -0.04  -0.00 0.01   4.547028       5.569283 
1 1 1 15  12 18 o 169.725 2.4456 165.414 288.500 288.500 290.162  11.740  287.060  11.740  0.07   -0.21  0.69  0.52   0.9138489      4.891199 
1 1 1 15  12 19 o 140.503 2.2825 135.224 53.500  53.500  191.708  9.0676  203.925  9.0676  0.24   0.32   0.04  -0.12  -4.347702      4.565051 
1 1 1 15  12 20 o 251.707 3.1641 245.332 5.8000  5.8000  630.101  22.526  641.650  22.526  0.07   0.01   -0.02 -0.00  -2.294174      6.328238 
1 1 1 15  12 21 f 121.565 2.8946 118.240 190.400 190.400 160.926  9.9266  136.109  9.9266  -0.88  -0.16  -0.13 -0.05  10.20707       5.789274 
1 1 1 15  12 22 o 22.163  9.6678 5.5220  0.0000  0.0000  -1.3840  8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  12 23 o 44.057  10.302 37.231  0.0000  0.0000  20.665   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  12 24 o 116.960 3.9281 112.868 146.700 146.700 159.160  12.885  118.165  12.885  -1.03  0.68   -0.05 0.12   17.52528       7.856164 
1 1 1 15  12 25 o 40.996  10.919 26.694  0.0000  0.0000  17.992   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  12 26 o 57.383  9.3979 52.496  0.0000  0.0000  33.884   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  12 27 o 88.775  7.3380 85.487  0.0000  0.0000  80.367   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  12 28 o 85.647  4.8478 82.220  0.0000  0.0000  74.068   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  12 29 o 52.080  8.1556 44.677  0.0000  0.0000  27.919   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  12 30 o 36.266  10.511 21.273  0.0000  0.0000  14.222   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  12 31 o 106.803 5.7196 104.099 0.0000  0.0000  116.065  12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  12 32 o 71.817  7.0772 69.053  0.0000  0.0000  53.165   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  12 33 o 126.095 6.4341 122.904 0.0000  0.0000  163.455  16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  12 34 o 111.962 6.9479 109.127 0.0000  0.0000  129.475  15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  12 35 o 46.277  14.855 38.654  0.0000  0.0000  25.628   15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  12 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  13 0  o 145.719 2.1842 141.919 147.200 147.200 233.180  8.9721  193.044  8.9721  -2.94  1.89   -0.35 0.77   13.77170       4.368370 
1 1 1 15  13 1  o 256.970 3.2727 250.465 73.600  73.600  721.206  23.719  606.144  23.719  0.48   1.62   0.09  -0.06  22.38834       6.545348 
1 1 1 15  13 2  o 176.562 2.4754 172.105 129.600 129.600 317.556  12.361  307.104  12.361  -0.08  0.10   0.01  0.03   2.959763       4.950758 
1 1 1 15  13 3  o 88.044  2.3191 73.568  357.600 357.600 78.840   5.7746  76.454   5.7746  0.14   -0.01  -0.15 0.01   1.355118       4.638150 
1 1 1 15  13 4  o 307.544 3.6634 299.524 142.600 142.600 899.122  31.832  1001.49  31.832  -2.07  1.58   -0.14 0.51   -16.64282      7.326851 
1 1 1 15  13 5  o 466.151 4.8612 454.352 155.800 155.800 2181.66  64.093  2194.78  64.093  -0.04  0.02   -0.02 0.02   -1.407654      9.722404 
1 1 1 15  13 6  o 112.145 1.8807 108.612 101.100 101.100 125.276  5.9655  126.517  5.9655  -0.01  0.06   0.16  0.06   -0.5532303     3.761475 
1 1 1 15  13 7  o 262.855 2.9469 256.140 123.700 123.700 707.271  21.905  678.255  21.905  -0.24  0.36   0.04  0.10   5.519440       5.893728 
1 1 1 15  13 8  o 79.598  2.1220 74.779  348.800 348.800 46.436   4.6292  83.088   4.6292  6.60   -1.31  -1.01 0.42   -23.02328      4.243922 
1 1 1 15  13 9  f 272.693 3.0814 265.824 306.700 306.700 740.869  23.767  750.509  23.767  0.07   -0.09  0.02  0.07   -1.767609      6.162890 
1 1 1 15  13 10 o 257.050 2.8318 250.444 155.400 155.400 695.960  20.569  629.481  20.569  -1.72  0.79   -0.23 0.27   12.93126       5.663626 
1 1 1 15  13 11 f 176.567 2.4662 172.011 129.800 129.800 303.477  12.313  321.279  12.313  -0.20  0.24   0.01  0.05   -5.040878      4.932487 
1 1 1 15  13 12 o 172.783 2.5302 168.596 193.200 193.200 268.209  12.313  331.682  12.313  -3.28  -0.77  -0.44 -0.22  -18.36784      5.060375 
1 1 1 15  13 13 o 156.684 2.2728 152.721 113.800 113.800 239.336  10.070  252.556  10.070  -0.10  0.22   0.03  0.03   -4.218521      4.545663 
1 1 1 15  13 14 o 89.823  2.2177 84.882  187.800 187.800 64.284   5.5360  99.218   5.5360  -5.74  -0.78  -1.13 -0.31  -19.44595      4.435468 
1 1 1 15  13 15 o 143.396 2.7110 139.754 19.600  19.600  192.423  10.977  220.247  10.977  0.38   0.13   -0.02 -0.02  -9.701492      5.421995 
1 1 1 15  13 16 o 119.748 2.0996 115.098 143.000 143.000 141.597  7.1109  145.654  7.1109  -0.09  0.07   -0.02 0.07   -1.693779      4.199255 
1 1 1 15  13 17 o 93.246  2.1354 89.134  252.800 252.800 88.337   5.6314  85.856   5.6314  -0.03  -0.08  0.05  -0.04  1.330704       4.270782 
1 1 1 15  13 18 o 90.453  2.0748 84.360  213.700 213.700 88.099   5.2974  76.024   5.2974  -1.06  -0.70  -0.20 -0.49  6.674271       4.149616 
1 1 1 15  13 19 o 155.577 2.3216 151.650 301.500 301.500 249.454  10.213  235.805  10.213  0.10   -0.16  0.01  0.03   4.386612       4.643238 
1 1 1 15  13 20 o 130.330 3.0983 127.157 358.700 358.700 150.570  11.358  191.851  11.358  2.15   -0.05  -0.37 0.02   -15.83719      6.196693 
1 1 1 15  13 21 o 231.772 3.7856 225.907 96.200  96.200  580.182  24.769  503.203  24.769  -0.12  1.09   0.11  0.02   16.60658       7.571203 
1 1 1 15  13 22 o 29.088  10.489 20.483  0.0000  0.0000  7.3972   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  13 23 o 85.754  3.8397 82.295  275.100 275.100 70.918   9.3062  77.504   9.3062  0.03   -0.32  0.18  0.03   -3.840004      7.679424 
1 1 1 15  13 24 o 37.509  10.438 30.958  0.0000  0.0000  15.033   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  13 25 o 70.219  8.9713 64.381  0.0000  0.0000  50.778   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  13 26 o 70.871  8.0807 66.415  0.0000  0.0000  51.590   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  13 27 o 128.400 4.4044 125.148 0.0000  0.0000  166.271  11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  13 28 o 89.686  5.2947 87.173  0.0000  0.0000  81.560   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  13 29 o 97.155  4.6666 94.694  0.0000  0.0000  95.448   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  13 30 o 61.210  7.6408 58.054  0.0000  0.0000  38.800   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  13 31 o 107.160 6.1904 104.303 0.0000  0.0000  117.688  13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  13 32 o 67.333  9.0015 61.973  0.0000  0.0000  47.820   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  13 33 o 71.042  9.9423 64.728  0.0000  0.0000  54.215   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  13 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  13 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  14 0  o 231.040 2.7038 225.205 25.100  25.100  556.558  17.658  513.750  17.658  0.41   0.19   -0.02 -0.03  9.264313       5.407543 
1 1 1 15  14 1  o 126.305 2.2978 120.936 229.300 229.300 158.683  8.2085  160.878  8.2085  -0.04  -0.04  0.01  -0.06  -0.8690491     4.595543 
1 1 1 15  14 2  o 170.265 2.4085 165.065 221.300 221.300 284.531  11.597  296.319  11.597  -0.25  -0.22  -0.02 -0.13  -3.461624      4.816943 
1 1 1 15  14 3  o 100.909 1.9988 96.086  303.000 303.000 113.392  5.6792  91.105   5.6792  0.50   -0.77  0.03  0.08   11.04323       3.997537 
1 1 1 15  14 4  o 46.908  2.8136 35.368  209.000 209.000 20.187   3.7225  24.005   3.7225  -0.19  -0.11  -0.03 -0.04  -4.069550      5.627196 
1 1 1 15  14 5  o 99.070  2.1461 90.377  233.000 233.000 96.784   6.0132  99.791   6.0132  -0.05  -0.06  0.01  -0.03  -1.517426      4.292284 
1 1 1 15  14 6  o 96.606  2.2200 92.727  30.800  30.800  89.149   6.0610  97.882   6.0610  0.18   0.11   -0.01 -0.03  -4.520180      4.439966 
1 1 1 15  14 7  o 98.846  2.0381 92.665  134.400 134.400 107.284  5.6792  88.815   5.6792  -0.47  0.48   0.00  0.06   9.342392       4.076287 
1 1 1 15  14 8  o 224.827 2.7035 219.031 196.700 196.700 527.781  17.181  485.974  17.181  -1.23  -0.37  -0.25 -0.17  9.297455       5.406989 
1 1 1 15  14 9  o 170.179 2.4205 165.792 238.900 238.900 301.091  11.645  279.424  11.645  -0.44  -0.73  0.12  -0.23  6.365860       4.840991 
1 1 1 15  14 10 f 234.904 2.9958 228.921 318.100 318.100 508.691  19.853  599.892  19.853  0.97   -0.87  -0.01 0.08   -19.41235      5.991538 
1 1 1 15  14 11 o 145.786 2.2348 141.730 288.000 288.000 220.390  9.2107  205.500  9.2107  0.24   -0.74  0.28  0.21   5.106766       4.469555 
1 1 1 15  14 12 o 24.084  4.1017 18.235  46.700  46.700  9.4494   3.0543  2.3385   3.0543  0.98   1.04   0.02  -0.32  13.17723       8.203339 
1 1 1 15  14 13 o 172.046 2.6488 167.765 175.000 175.000 288.015  12.885  305.625  12.885  -0.49  0.04   -0.15 0.03   -5.117859      5.297666 
1 1 1 15  14 14 o 105.776 2.1328 101.460 7.8000  7.8000  125.705  6.3473  99.218   6.3473  1.61   0.22   -0.24 -0.07  12.52027       4.265510 
1 1 1 15  14 15 o 98.290  1.9581 94.510  285.200 285.200 82.085   5.3928  112.629  5.3928  0.38   -1.39  0.10  0.06   -15.53734      3.916193 
1 1 1 15  14 16 o 134.478 2.4343 130.762 250.300 250.300 183.547  9.2585  179.061  9.2585  -0.10  -0.29  0.42  -0.34  1.667969       4.868536 
1 1 1 15  14 17 o 76.327  2.2328 70.451  149.100 149.100 58.796   4.8201  57.985   4.8201  -0.07  0.04   -0.17 0.32   0.5314713      4.465549 
1 1 1 15  14 18 o 81.140  2.5302 72.748  45.100  45.100  58.271   5.7746  74.306   5.7746  1.13   1.14   0.00  -0.44  -9.881248      5.060454 
1 1 1 15  14 19 o 39.955  5.2555 28.710  0.0000  0.0000  16.083   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  14 20 o 56.782  5.7573 49.989  0.0000  0.0000  32.548   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  14 21 o 66.488  6.2806 63.246  0.0000  0.0000  44.765   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  14 22 o 99.053  5.7334 95.322  0.0000  0.0000  99.266   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  14 23 o 55.739  8.6476 50.664  0.0000  0.0000  31.975   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  14 24 o 111.345 5.2291 107.827 0.0000  0.0000  125.419  11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  14 25 o 50.276  5.5530 44.985  0.0000  0.0000  25.628   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  14 26 o 47.644  6.9116 43.514  0.0000  0.0000  23.242   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  14 27 o 107.419 4.2651 104.698 0.0000  0.0000  116.494  9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  14 28 o 31.381  10.675 22.371  0.0000  0.0000  10.022   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  14 29 o 124.077 6.5003 120.935 0.0000  0.0000  158.158  16.131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  14 30 o 82.850  8.8133 78.755  0.0000  0.0000  72.254   14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  14 31 o 30.248  12.905 23.300  0.0000  0.0000  2.9589   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  14 32 o 85.068  10.266 82.594  0.0000  0.0000  78.411   17.467  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  14 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  15 0  o 190.553 2.5865 185.711 102.700 102.700 416.011  13.840  315.218  13.840  -1.09  4.84   0.54  0.26   26.44760       5.173032 
1 1 1 15  15 1  o 102.150 2.0497 97.576  50.800  50.800  127.853  5.8223  83.469   5.8223  2.51   3.07   0.10  -0.47  21.72469       4.099454 
1 1 1 15  15 2  o 214.850 3.2670 209.398 113.600 113.600 465.835  19.853  460.585  19.853  -0.02  0.04   0.02  0.02   1.221695       6.534086 
1 1 1 15  15 3  o 166.548 2.4011 162.003 287.300 287.300 280.618  11.311  275.225  11.311  0.05   -0.16  0.15  0.10   1.618988       4.802263 
1 1 1 15  15 4  o 115.736 2.0122 110.691 102.500 102.500 115.922  6.5382  153.671  6.5382  -0.63  2.82   0.41  0.19   -16.30855      4.024491 
1 1 1 15  15 5  o 167.105 2.4570 162.651 251.000 251.000 296.892  11.597  263.294  11.597  -0.59  -1.70  0.41  -0.32  10.05287       4.913922 
1 1 1 15  15 6  o 69.247  2.3399 61.015  234.700 234.700 49.490   4.5815  46.626   4.5815  -0.17  -0.24  0.11  -0.30  2.067543       4.679884 
1 1 1 15  15 7  o 189.810 2.6587 185.035 204.800 204.800 371.150  14.269  351.392  14.269  -0.30  -0.14  -0.04 -0.05  5.204620       5.317369 
1 1 1 15  15 8  o 87.170  2.3460 83.685  342.100 342.100 57.221   5.6314  97.739   5.6314  3.62   -1.17  -0.34 0.25   -23.24065      4.691910 
1 1 1 15  15 9  o 105.311 2.1472 98.010  225.500 225.500 109.288  6.3950  112.915  6.3950  -0.13  -0.13  0.00  -0.17  -1.722069      4.294352 
1 1 1 15  15 10 o 94.444  2.1893 89.753  259.400 259.400 79.938   5.8223  99.314   5.8223  -0.19  -1.02  0.14  -0.06  -10.25795      4.378561 
1 1 1 15  15 11 o 83.363  3.3087 78.252  18.700  18.700  76.024   7.7790  63.855   7.7790  0.67   0.23   -0.16 -0.12  7.299217       6.617400 
1 1 1 15  15 12 o 158.379 2.4914 154.137 9.4000  9.4000  276.991  11.120  227.262  11.120  2.79   0.46   -0.51 -0.17  15.69917       4.982885 
1 1 1 15  15 13 f 128.821 2.2062 125.494 350.000 350.000 152.765  8.0176  180.445  8.0176  0.64   -0.11  -0.05 0.02   -10.74359      4.412449 
1 1 1 15  15 14 o 95.636  2.2972 92.366  165.000 165.000 85.856   6.2041  97.739   6.2041  -0.60  0.16   -0.14 0.08   -6.212753      4.594410 
1 1 1 15  15 15 o 211.287 2.9309 206.115 177.400 177.400 453.188  17.515  443.738  17.515  -0.38  0.02   -0.54 0.05   2.236160       5.861854 
1 1 1 15  15 16 o 101.553 2.3928 96.909  213.900 213.900 105.279  6.8723  101.652  6.8723  -0.13  -0.09  -0.05 -0.11  1.785782       4.785668 
1 1 1 15  15 17 o 103.703 2.1153 100.400 8.8000  8.8000  106.425  6.2041  109.240  6.2041  0.09   0.01   -0.06 -0.02  -1.357582      4.230605 
1 1 1 15  15 18 o 123.018 2.8157 119.967 195.600 195.600 161.546  9.7834  142.981  9.7834  -0.60  -0.17  -0.11 -0.06  7.545509       5.631464 
1 1 1 15  15 19 o 117.738 3.3803 114.728 352.600 352.600 153.910  11.215  126.278  11.215  1.15   -0.15  -0.21 0.05   11.73461       6.760695 
1 1 1 15  15 20 o 96.681  5.8988 94.179  0.0000  0.0000  94.732   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  15 21 o 160.579 4.6363 156.515 0.0000  0.0000  260.192  14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  15 22 o 70.445  6.1311 66.089  0.0000  0.0000  50.444   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  15 23 o 56.812  10.601 51.191  0.0000  0.0000  34.982   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  15 24 o 104.366 4.3899 101.724 0.0000  0.0000  109.956  9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  15 25 o 25.213  9.8089 19.027  0.0000  0.0000  4.5815   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  15 26 f 57.270  7.1665 53.347  0.0000  0.0000  33.836   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  15 27 f 61.031  7.1159 53.230  0.0000  0.0000  38.513   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  15 28 o 104.817 7.1256 102.163 0.0000  0.0000  113.631  14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  15 29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  15 30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  15 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  16 0  o 263.496 2.9392 256.828 97.400  97.400  693.144  21.905  700.446  21.905  -0.01  0.06   0.04  0.01   -1.385559      5.878493 
1 1 1 15  16 1  o 236.708 3.3434 230.812 102.800 102.800 554.076  22.383  571.830  22.383  -0.12  0.53   0.41  0.20   -3.750076      6.686885 
1 1 1 15  16 2  o 200.845 2.9943 195.898 254.400 254.400 447.509  16.942  364.421  16.942  -1.04  -3.71  0.57  -0.35  20.68456       5.988512 
1 1 1 15  16 3  o 175.861 2.7832 171.327 261.700 261.700 318.797  13.840  301.902  13.840  -0.19  -1.32  1.33  -0.40  4.803314       5.566364 
1 1 1 15  16 4  o 98.076  2.1854 93.515  245.700 245.700 98.837   6.0610  93.969   6.0610  -0.14  -0.31  0.19  -0.22  2.481682       4.370882 
1 1 1 15  16 5  o 43.712  2.7924 35.090  343.100 343.100 17.085   3.4361  21.380   3.4361  0.20   -0.06  -0.03 0.02   -4.913055      5.584896 
1 1 1 15  16 6  o 140.851 2.2853 137.301 90.500  90.500  219.960  9.0676  178.822  9.0676  -0.01  1.39   0.14  0.00   14.60341       4.570532 
1 1 1 15  16 7  o 264.660 3.2706 257.975 273.300 273.300 701.878  24.482  706.078  24.482  0.01   -0.14  0.66  0.08   -0.7934265     6.541131 
1 1 1 15  16 8  o 19.604  7.6576 3.0603  0.0000  0.0000  2.3862   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  16 9  o 164.469 2.5443 160.318 261.800 261.800 269.402  11.836  273.411  11.836  -0.01  -0.08  0.07  -0.02  -1.218719      5.088598 
1 1 1 15  16 10 o 99.528  2.2054 95.210  233.000 233.000 95.114   6.2041  103.609  6.2041  -0.30  -0.40  0.06  -0.20  -4.267586      4.410826 
1 1 1 15  16 11 o 198.157 2.8101 193.108 99.300  99.300  389.094  15.749  399.689  15.749  -0.05  0.30   0.22  0.08   -2.673325      5.620275 
1 1 1 15  16 12 o 174.927 2.7877 170.514 23.800  23.800  309.395  13.792  305.339  13.792  0.07   0.03   -0.05 -0.06  1.159500       5.575324 
1 1 1 15  16 13 o 124.542 2.2359 120.730 263.400 263.400 159.255  7.8745  151.954  7.8745  -0.04  -0.31  0.16  -0.04  2.931458       4.471778 
1 1 1 15  16 14 o 110.099 2.3326 107.212 253.900 253.900 129.046  7.2541  114.490  7.2541  -0.14  -0.48  0.08  -0.05  6.610321       4.665182 
1 1 1 15  16 15 o 114.101 2.1742 111.187 163.400 163.400 133.532  7.0154  127.757  7.0154  -0.15  0.04   -0.05 0.03   2.530487       4.348427 
1 1 1 15  16 16 o 110.657 2.2321 107.995 236.700 236.700 143.172  6.9200  104.182  6.9200  -1.87  -2.85  0.23  -0.52  17.61784       4.464225 
1 1 1 15  16 17 o 69.220  3.8620 63.319  276.100 276.100 44.479   7.5404  52.687   7.5404  0.03   -0.28  0.05  0.01   -5.929321      7.724025 
1 1 1 15  16 18 o 121.517 3.6721 117.809 0.0000  0.0000  148.517  8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  16 19 o 116.479 3.6670 113.530 0.0000  0.0000  136.491  8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  16 20 o 41.514  4.6559 30.597  0.0000  0.0000  17.419   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  16 21 o 55.213  4.4515 51.954  0.0000  0.0000  30.782   4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  16 22 o 99.000  3.9770 96.494  0.0000  0.0000  98.884   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  16 23 o 25.820  8.8320 19.659  0.0000  0.0000  6.5382   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  16 24 o 53.248  11.037 49.662  0.0000  0.0000  31.498   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  16 25 o 76.869  10.585 72.380  0.0000  0.0000  63.616   16.274  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  16 26 o 87.078  10.660 83.570  0.0000  0.0000  81.799   18.565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  16 27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  16 28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  16 29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  17 0  o 58.520  2.5129 54.886  65.100  65.100  24.482   4.0088  45.911   4.0088  1.60   3.45   0.46  -0.55  -18.30840      5.025826 
1 1 1 15  17 1  o 238.900 3.3349 232.966 278.700 278.700 592.781  22.526  556.129  22.526  0.15   -0.97  0.34  0.11   7.670990       6.669851 
1 1 1 15  17 2  o 193.459 2.9230 188.519 25.800  25.800  363.610  15.988  388.760  15.988  0.45   0.22   -0.07 -0.09  -6.500229      5.846042 
1 1 1 15  17 3  o 132.137 2.1101 128.813 199.900 199.900 186.172  7.8745  164.266  7.8745  -0.46  -0.17  -0.04 -0.03  8.288887       4.220107 
1 1 1 15  17 4  o 97.250  2.2040 93.021  78.100  78.100  109.288  6.0132  81.417   6.0132  0.49   2.34   0.39  -0.17  14.32956       4.408031 
1 1 1 15  17 5  o 62.142  2.4804 57.686  295.700 295.700 29.255   4.2474  49.585   4.2474  1.04   -2.16  0.22  0.28   -16.35818      4.960778 
1 1 1 15  17 6  o 160.296 2.6373 156.025 86.600  86.600  277.993  11.931  238.859  11.931  0.14   2.36   0.65  -0.08  12.20676       5.274554 
1 1 1 15  17 7  o 164.458 2.3842 160.314 90.700  90.700  289.828  11.072  253.701  11.072  -0.02  1.30   0.22  0.01   10.98367       4.768489 
1 1 1 15  17 8  o 116.017 2.2571 113.110 302.600 302.600 127.423  7.3972  142.934  7.3972  0.30   -0.46  0.04  0.09   -6.684502      4.514117 
1 1 1 15  17 9  o 42.197  2.8931 36.879  336.700 336.700 19.996   3.4361  15.940   3.4361  0.46   -0.20  -0.14 0.15   4.806690       5.786147 
1 1 1 15  17 10 o 90.655  2.2133 87.197  102.200 102.200 71.109   5.6314  94.685   5.6314  -0.36  1.64   0.23  0.11   -13.00291      4.426537 
1 1 1 15  17 11 o 102.269 2.2352 99.418  303.400 303.400 115.349  6.4428  95.114   6.4428  0.94   -1.43  0.18  0.42   9.893036       4.470303 
1 1 1 15  17 12 o 38.832  3.6779 29.559  115.200 115.200 9.7834   3.6748  22.383   3.6748  -0.82  1.75   0.20  0.25   -16.66592      7.355884 
1 1 1 15  17 13 o 49.342  2.9396 32.094  200.400 200.400 33.884   3.9134  16.656   3.9134  -1.57  -0.58  -0.13 -0.11  17.45829       5.879294 
1 1 1 15  17 14 o 81.836  2.5600 77.995  262.300 262.300 71.395   5.9178  63.425   5.9178  -0.04  -0.28  0.05  -0.01  4.869469       5.120092 
1 1 1 15  17 15 o 85.359  3.5032 80.009  332.000 332.000 69.486   8.4472  77.981   8.4472  0.71   -0.38  -0.30 0.44   -4.975945      7.006447 
1 1 1 15  17 16 o 85.026  3.4794 81.425  139.100 139.100 87.431   8.2563  60.132   8.2563  -0.67  0.58   -0.01 0.06   16.05293       6.958781 
1 1 1 15  17 17 f 105.545 3.7078 102.871 0.0000  0.0000  112.152  7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  17 18 o 43.528  11.006 38.005  0.0000  0.0000  20.903   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  17 19 f 80.799  6.6449 78.228  0.0000  0.0000  67.005   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  17 20 o 141.060 5.2779 137.490 0.0000  0.0000  202.398  14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  17 21 o 26.253  10.928 8.9003  0.0000  0.0000  2.8157   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  17 22 o 92.150  7.0692 86.496  0.0000  0.0000  87.812   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  17 23 o 36.524  12.783 23.263  0.0000  0.0000  14.031   11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  17 24 o 87.006  7.8437 81.861  0.0000  0.0000  79.317   13.649  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  17 25 o 30.625  12.466 22.991  0.0000  0.0000  6.2519   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  17 26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  18 0  o 205.655 2.8120 200.442 166.500 166.500 458.390  16.322  394.058  16.322  -1.42  0.34   -0.14 0.07   15.64076       5.624081 
1 1 1 15  18 1  o 155.694 2.7126 151.736 199.100 199.100 257.806  11.931  230.269  11.931  -0.40  -0.14  -0.03 -0.02  8.843246       5.425212 
1 1 1 15  18 2  o 113.576 2.0585 110.589 139.600 139.600 159.780  6.4905  102.273  6.4905  -4.22  3.59   -0.11 0.69   25.31676       4.117030 
1 1 1 15  18 3  o 29.147  5.5220 16.907  0.0000  0.0000  8.8767   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  18 4  o 45.026  2.9803 38.917  283.400 283.400 10.833   3.3884  32.977   3.3884  0.66   -2.76  0.23  0.11   -24.59003      5.960515 
1 1 1 15  18 5  o 117.337 2.5243 114.352 82.000  82.000  172.332  8.2085  108.190  8.2085  0.42   2.99   0.20  -0.06  27.33202       5.048627 
1 1 1 15  18 6  o 90.904  2.1962 87.773  5.0000  5.0000  97.882   5.5837  69.295   5.5837  2.18   0.19   -0.24 -0.04  15.72350       4.392398 
1 1 1 15  18 7  o 114.782 2.4726 111.804 213.700 213.700 125.037  8.0176  140.070  8.0176  -0.58  -0.39  -0.06 -0.15  -6.548546      4.945252 
1 1 1 15  18 8  o 94.990  2.4159 92.794  308.800 308.800 91.869   6.4905  89.530   6.4905  0.18   -0.22  0.15  0.70   1.230911       4.831830 
1 1 1 15  18 9  o 69.495  2.2095 67.350  96.900  96.900  48.344   4.3429  48.679   4.3429  -0.01  0.04   0.40  0.10   -0.2403564     4.418909 
1 1 1 15  18 10 o 37.481  3.1078 34.030  100.900 100.900 11.502   3.2452  17.133   3.2452  -0.16  0.85   0.22  0.09   -7.512482      6.215547 
1 1 1 15  18 11 o 53.340  2.1229 50.003  237.900 237.900 30.496   3.1975  26.725   3.1975  -0.41  -0.65  0.26  -0.53  3.534126       4.245799 
1 1 1 15  18 12 o 60.347  4.5868 55.882  0.0000  0.0000  36.795   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  18 13 o 48.803  4.7916 43.338  0.0000  0.0000  24.101   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  18 14 o 30.251  10.616 17.216  0.0000  0.0000  8.9244   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  18 15 o 45.357  9.2640 36.517  0.0000  0.0000  22.335   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  18 16 o 141.904 6.2049 138.310 0.0000  0.0000  206.168  17.610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  18 17 o 26.829  10.541 19.222  0.0000  0.0000  5.2019   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  18 18 o 60.695  8.2561 57.377  0.0000  0.0000  38.561   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  18 19 o 102.035 5.4256 99.074  0.0000  0.0000  106.186  11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  18 20 o 39.675  15.736 14.671  0.0000  0.0000  14.460   18.565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  18 21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  18 22 o 61.812  13.169 58.593  0.0000  0.0000  44.622   15.797  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  18 23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  19 0  o 50.096  3.4170 47.976  176.600 176.600 47.056   3.8179  10.595   3.8179  -7.19  0.43   -0.75 0.09   36.74053       6.834002 
1 1 1 15  19 1  o 165.056 2.3784 160.859 182.200 182.200 298.132  11.072  250.790  11.072  -1.17  -0.04  -0.09 -0.01  14.34129       4.756738 
1 1 1 15  19 2  f 35.791  4.4002 26.198  0.0000  0.0000  12.933   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  19 3  o 28.235  5.4336 17.181  0.0000  0.0000  8.3517   2.9589  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  19 4  o 103.147 2.6204 100.660 16.000  16.000  122.651  7.5881  92.680   7.5881  3.49   1.00   -0.78 -0.49  14.52811       5.240767 
1 1 1 15  19 5  o 43.475  3.2586 38.192  336.300 336.300 27.441   3.7702  12.265   3.7702  0.93   -0.41  -0.04 0.05   17.45415       6.517113 
1 1 1 15  19 6  o 116.261 3.2219 113.367 354.900 354.900 137.684  10.595  135.823  10.595  0.10   -0.01  -0.29 0.05   0.8004456      6.443879 
1 1 1 15  19 7  o 90.340  4.3318 87.880  0.0000  0.0000  82.515   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  19 8  o 76.920  4.0328 72.928  0.0000  0.0000  59.751   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  19 9  o 109.329 3.7322 106.560 0.0000  0.0000  120.551  8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  19 10 o 61.345  4.1621 54.202  0.0000  0.0000  38.036   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  19 11 o 69.505  4.2571 65.978  0.0000  0.0000  48.869   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  19 12 o 82.682  4.8196 80.241  0.0000  0.0000  69.439   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  19 13 o 48.575  6.3370 33.622  0.0000  0.0000  24.244   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  19 14 o 80.339  10.069 75.332  0.0000  0.0000  68.961   16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  19 15 o 26.269  12.134 18.840  0.0000  0.0000  -8.6381  14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  19 16 o 61.977  11.858 57.516  0.0000  0.0000  43.524   14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  19 17 o 68.882  13.083 64.530  0.0000  0.0000  55.026   17.372  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  19 18 o 46.660  14.867 42.128  0.0000  0.0000  26.105   15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  19 19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  19 20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  20 0  o 64.503  4.5132 59.505  0.0000  0.0000  42.188   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  20 1  o 85.458  3.7416 82.956  0.0000  0.0000  73.734   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  20 2  o 25.199  8.8130 19.480  0.0000  0.0000  6.1087   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  20 3  o 85.751  3.6732 82.919  0.0000  0.0000  74.211   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  20 4  o 42.691  5.9249 32.681  0.0000  0.0000  18.660   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  20 5  o 54.237  5.2795 50.914  0.0000  0.0000  29.971   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  20 6  o 46.124  5.5356 39.203  0.0000  0.0000  21.714   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  20 7  o 85.113  4.7100 80.973  0.0000  0.0000  73.543   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  20 8  o 114.399 4.5889 111.502 0.0000  0.0000  132.816  10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  20 9  o 87.046  4.9070 84.841  0.0000  0.0000  77.122   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  20 10 o 124.962 8.9176 121.799 0.0000  0.0000  165.841  22.287  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  20 11 o 34.848  14.464 27.053  0.0000  0.0000  8.1131   16.560  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  20 12 o 43.209  14.844 32.370  0.0000  0.0000  21.667   15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  20 13 o 61.461  13.601 57.223  0.0000  0.0000  44.527   16.274  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  20 14 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  20 15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 15  21 0  o 80.296  8.4398 76.029  0.0000  0.0000  68.102   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  21 1  o 32.519  13.162 28.004  0.0000  0.0000  7.7313   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  21 2  o 116.473 5.5520 113.523 0.0000  0.0000  138.973  12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  21 3  o 24.013  9.2023 15.903  0.0000  0.0000  4.5815   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  21 4  o 83.664  5.0768 76.090  0.0000  0.0000  71.443   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  21 5  o 99.579  4.6967 95.719  0.0000  0.0000  100.936  9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  21 6  o 54.680  5.8040 50.354  0.0000  0.0000  30.734   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  21 7  o 74.788  5.0093 71.757  0.0000  0.0000  57.126   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 15  21 8  o 38.983  13.471 33.617  0.0000  0.0000  17.228   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  0  0  o 630.586 11.531 630.586 0.0000  0.0000  3987.68  145.320 3987.68  145.320 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  1  o 334.868 7.5262 334.868 0.0000  0.0000  1123.95  50.349  1123.95  50.349  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  2  o 338.162 8.4937 338.162 0.0000  0.0000  1146.86  57.364  1146.86  57.364  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  3  o 390.327 10.047 390.327 0.0000  0.0000  1528.79  78.315  1528.79  78.315  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  4  o 297.921 7.9339 297.921 0.0000  0.0000  890.293  47.199  890.293  47.199  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  5  o 149.721 7.6445 149.716 0.0000  0.0000  226.117  22.764  226.117  22.764  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  6  o 159.971 4.9778 159.877 0.0000  0.0000  256.756  15.892  256.756  15.892  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  7  o 382.599 10.019 382.599 0.0000  0.0000  1469.38  76.549  1469.38  76.549  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  8  o 310.817 8.5514 310.751 0.0000  0.0000  969.562  53.069  969.562  53.069  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  9  o 105.609 4.2172 101.299 0.0000  0.0000  112.104  8.8767  112.104  8.8767  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  10 o 117.538 3.8460 110.784 0.0000  0.0000  138.639  9.0199  138.639  9.0199  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  11 o 246.795 5.8957 246.793 0.0000  0.0000  610.582  29.064  610.582  29.064  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  12 f 116.253 6.1531 112.731 0.0000  0.0000  136.395  14.222  136.395  14.222  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  13 o 302.985 7.4209 302.826 0.0000  0.0000  920.932  44.908  920.932  44.908  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  14 o 79.911  3.8714 63.915  0.0000  0.0000  64.332   6.1564  64.332   6.1564  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  15 o 185.494 4.9217 185.441 0.0000  0.0000  345.045  18.231  345.045  18.231  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  16 o 164.977 5.1602 163.629 0.0000  0.0000  273.220  16.990  273.220  16.990  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  17 o 243.516 6.0051 243.516 0.0000  0.0000  594.881  29.207  594.881  29.207  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  18 o 416.927 9.1959 416.927 0.0000  0.0000  1746.56  76.597  1746.56  76.597  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  19 o 279.815 5.9328 279.815 0.0000  0.0000  785.204  33.168  785.204  33.168  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  20 o 158.033 4.4774 158.032 0.0000  0.0000  250.599  14.126  250.599  14.126  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  21 o 167.526 4.6228 167.526 0.0000  0.0000  281.620  15.463  281.620  15.463  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  22 o 109.181 4.7400 109.152 0.0000  0.0000  120.026  10.308  120.026  10.308  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  23 o 19.023  10.222 9.5910  0.0000  0.0000  5.2496   5.2974  5.2496   5.2974  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  24 o 86.752  5.2383 86.011  0.0000  0.0000  76.215   9.0199  76.215   9.0199  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  25 o 204.856 5.2142 204.856 0.0000  0.0000  421.260  21.333  421.260  21.333  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  26 o 55.737  7.8145 30.716  0.0000  0.0000  32.166   8.4949  32.166   8.4949  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  27 o 300.676 6.6020 300.676 0.0000  0.0000  908.237  39.659  908.237  39.659  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  28 f 176.689 4.9786 176.689 0.0000  0.0000  313.500  17.562  313.500  17.562  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  29 o 285.375 9.4800 285.375 0.0000  0.0000  822.811  53.976  822.811  53.976  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  30 o 64.972  11.298 64.954  0.0000  0.0000  45.815   13.458  45.815   13.458  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  31 o 292.175 9.8659 292.175 0.0000  0.0000  864.092  57.508  864.092  57.508  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  32 o 216.851 16.429 216.851 0.0000  0.0000  490.699  70.441  490.699  70.441  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  33 o 35.836  20.524 34.219  0.0000  0.0000  18.231   22.908  18.231   22.908  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  34 o 146.090 9.9763 146.090 0.0000  0.0000  219.197  28.873  219.197  28.873  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  35 o 174.534 9.3118 174.534 0.0000  0.0000  311.209  32.309  311.209  32.309  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  36 o 52.155  19.574 36.178  0.0000  0.0000  38.322   18.994  38.322   18.994  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  37 o 45.770  17.974 41.119  0.0000  0.0000  30.114   15.701  30.114   15.701  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  38 o 51.302  22.210 49.404  0.0000  0.0000  40.852   23.337  40.852   23.337  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 16  0  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  0  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  0  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  0  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  0  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  1  0  o 586.767 6.1062 571.847 110.000 110.000 3599.40  101.271 3304.03  101.271 -0.52  1.43   0.14  0.12   25.16882       12.21243 
1 1 1 16  1  1  o 490.686 5.2268 478.350 63.500  63.500  2418.47  72.541  2404.44  72.541  0.04   0.08   0.10  -0.13  1.429688       10.45354 
1 1 1 16  1  2  o 628.554 7.4445 612.711 157.100 157.100 4023.67  132.339 3903.50  132.339 -0.40  0.17   -0.10 0.10   9.559143       14.88908 
1 1 1 16  1  3  f 603.571 7.1373 588.263 6.0000  6.0000  3616.82  121.840 3691.17  121.840 0.44   0.05   -0.32 -0.07  -6.159546      14.27454 
1 1 1 16  1  4  o 461.543 6.0161 449.773 71.400  71.400  2066.41  78.506  2204.57  78.506  0.23   0.67   0.09  -0.07  -14.96732      12.03227 
1 1 1 16  1  5  o 324.934 4.2845 315.287 58.900  58.900  1038.81  39.372  1075.46  39.372  0.32   0.54   0.18  -0.35  -5.639954      8.569019 
1 1 1 16  1  6  o 309.071 4.0863 301.467 130.000 130.000 916.064  35.698  997.433  35.698  -1.47  1.76   0.16  0.91   -13.16357      8.172632 
1 1 1 16  1  7  o 268.251 3.6259 259.699 324.400 324.400 780.670  27.441  662.267  27.441  3.14   -2.25  -0.26 0.78   22.06952       7.251898 
1 1 1 16  1  8  o 122.136 2.2104 111.776 312.000 312.000 177.772  7.5404  123.176  7.5404  2.78   -3.08  0.07  0.63   22.35065       4.420771 
1 1 1 16  1  9  o 212.242 3.2760 201.657 12.600  12.600  461.444  19.662  440.398  19.662  0.37   0.08   -0.13 -0.06  4.958069       6.552041 
1 1 1 16  1  10 f 441.854 4.6480 430.577 144.600 144.600 1993.96  58.080  1918.36  58.080  -0.40  0.28   -0.04 0.11   8.554260       9.295978 
1 1 1 16  1  11 o 388.436 4.3193 379.227 133.200 133.200 1557.57  47.438  1465.70  47.438  -1.33  1.42   0.06  0.87   11.82550       8.638548 
1 1 1 16  1  12 o 33.306  4.2610 20.374  100.400 100.400 16.083   3.8179  7.3018   3.8179  -0.30  1.63   0.44  0.17   13.55439       8.521964 
1 1 1 16  1  13 o 406.057 4.4616 395.680 310.800 310.800 1546.36  51.160  1761.59  51.160  3.40   -3.94  0.16  1.05   -26.50314      8.923281 
1 1 1 16  1  14 o 358.938 4.0527 349.442 46.600  46.600  1316.61  41.138  1265.02  41.138  0.69   0.73   0.03  -0.47  7.186493       8.105427 
1 1 1 16  1  15 o 201.202 2.6332 189.389 162.200 162.200 404.318  14.985  405.989  14.985  -0.01  0.00   -0.01 0.01   -0.4151001     5.266474 
1 1 1 16  1  16 f 46.937  3.1499 17.724  286.600 286.600 27.250   4.1043  17.419   4.1043  0.33   -1.11  0.18  0.12   10.47263       6.299797 
1 1 1 16  1  17 o 236.634 3.2541 230.211 121.000 121.000 496.760  21.667  628.812  21.667  -4.31  7.18   0.77  1.44   -27.90225      6.508286 
1 1 1 16  1  18 o 307.452 3.4523 300.234 55.000  55.000  931.669  30.018  962.547  30.018  0.68   0.97   0.37  -1.02  -5.021484      6.904616 
1 1 1 16  1  19 o 168.798 2.3750 163.839 124.700 124.700 248.261  11.263  324.715  11.263  -5.06  7.31   0.71  1.90   -22.64659      4.750081 
1 1 1 16  1  20 o 58.954  2.5384 40.018  24.300  24.300  29.971   4.1997  39.993   4.1997  1.03   0.47   -0.16 -0.19  -8.499943      5.076715 
1 1 1 16  1  21 o 58.627  3.2665 39.496  21.300  21.300  38.275   5.3928  30.830   5.3928  0.40   0.16   -0.06 -0.06  6.349407       6.533011 
1 1 1 16  1  22 o 83.039  2.4783 77.874  86.000  86.000  79.461   5.7746  59.369   5.7746  0.20   2.87   0.77  -0.11  12.09782       4.956615 
1 1 1 16  1  23 o 214.260 2.5838 208.356 298.500 298.500 447.127  15.653  472.707  15.653  0.81   -1.50  0.67  1.03   -5.969421      5.167519 
1 1 1 16  1  24 o 165.218 2.4466 160.448 274.700 274.700 252.079  11.406  295.603  11.406  0.26   -3.12  0.80  0.13   -13.17181      4.893270 
1 1 1 16  1  25 o 208.286 2.5364 202.474 315.400 315.400 422.263  14.938  447.127  14.938  1.07   -1.05  -0.01 0.93   -5.968781      5.072720 
1 1 1 16  1  26 o 203.142 2.7495 198.000 342.300 342.300 407.086  15.797  420.163  15.797  0.02   -0.00  -0.00 0.00   -3.218521      5.499090 
1 1 1 16  1  27 o 170.486 2.4745 166.188 314.600 314.600 295.508  11.931  286.869  11.931  0.11   -0.11  0.00  0.05   2.533371       4.948924 
1 1 1 16  1  28 o 131.736 3.2598 127.207 306.000 306.000 203.400  12.026  147.038  12.026  2.25   -3.09  0.19  0.58   21.39207       6.519553 
1 1 1 16  1  29 o 34.866  11.988 20.798  0.0000  0.0000  11.406   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  1  30 o 69.542  10.465 52.092  0.0000  0.0000  49.204   14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  1  31 o 93.000  4.8141 85.185  232.000 232.000 97.548   12.599  77.456   12.599  -0.23  -0.30  0.01  -0.04  10.80204       9.628114 
1 1 1 16  1  32 o 73.120  11.259 68.360  0.0000  0.0000  54.835   16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  1  33 o 230.002 4.2791 224.260 160.100 160.100 553.170  27.823  514.179  27.823  -0.77  0.28   -0.21 0.17   8.476151       8.558180 
1 1 1 16  1  34 f 48.153  14.896 40.220  0.0000  0.0000  24.769   15.797  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  1  35 o 86.731  9.1342 82.041  0.0000  0.0000  77.170   15.844  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  1  36 o 43.279  10.868 36.057  0.0000  0.0000  20.283   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  1  37 o 224.622 5.4603 218.936 0.0000  0.0000  510.934  24.530  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  1  38 o 83.485  7.6029 80.243  0.0000  0.0000  71.634   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  1  39 o 46.698  17.129 38.877  0.0000  0.0000  22.908   20.951  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  1  40 o 26.031  12.641 19.752  0.0000  0.0000  -29.7321 20.760  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  1  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  1  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  1  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  2  0  o 362.031 4.0834 354.344 193.500 193.500 1340.38  41.806  1283.83  41.806  -1.45  -0.35  -0.98 -0.50  7.810547       8.166885 
1 1 1 16  2  1  o 308.632 3.4499 300.779 239.500 239.500 963.836  30.114  942.646  30.114  -0.06  -0.10  0.01  -0.03  3.432800       6.899711 
1 1 1 16  2  2  o 282.925 3.8757 274.892 331.600 331.600 753.993  30.973  849.823  30.973  1.49   -0.81  -0.16 0.24   -16.93558      7.751398 
1 1 1 16  2  3  o 326.988 4.2646 319.046 120.400 120.400 1030.17  39.420  1111.45  39.420  -0.56  0.96   0.12  0.22   -12.42767      8.529158 
1 1 1 16  2  4  o 239.502 3.3870 229.744 333.600 333.600 612.061  22.908  537.230  22.908  1.94   -0.96  -0.29 0.38   15.62228       6.774045 
1 1 1 16  2  5  o 387.003 4.9660 377.565 141.200 141.200 1494.34  54.358  1506.08  54.358  -0.09  0.07   -0.05 0.23   -1.516815      9.931945 
1 1 1 16  2  6  o 160.111 2.4975 146.973 161.900 161.900 230.030  11.263  284.340  11.263  -3.90  1.27   -0.94 0.68   -16.96014      4.995080 
1 1 1 16  2  7  o 313.142 4.1278 305.415 297.600 297.600 966.556  36.557  997.195  36.557  0.18   -0.34  0.11  0.16   -4.892181      8.255634 
1 1 1 16  2  8  o 285.982 4.1969 277.816 255.500 255.500 790.359  33.932  848.152  33.932  -0.32  -1.25  0.45  -0.25  -10.10446      8.393758 
1 1 1 16  2  9  o 365.832 5.0428 355.857 148.800 148.800 1381.14  52.162  1301.86  52.162  -1.32  0.80   -0.37 0.70   10.83417       10.08567 
1 1 1 16  2  10 o 56.899  2.8573 42.575  286.300 286.300 24.626   4.4861  41.234   4.4861  1.01   -3.47  1.12  0.72   -14.59422      5.714638 
1 1 1 16  2  11 o 354.313 3.8913 345.421 25.400  25.400  1231.90  38.991  1282.49  38.991  0.83   0.39   -0.30 -0.37  -7.138824      7.782578 
1 1 1 16  2  12 o 75.614  2.3692 59.567  199.800 199.800 61.039   5.0588  53.499   5.0588  -0.09  -0.03  -0.00 -0.00  4.986084       4.738399 
1 1 1 16  2  13 o 59.316  2.4786 49.625  110.300 110.300 32.977   4.1520  37.511   4.1520  -0.32  0.87   0.61  0.52   -3.821693      4.957273 
1 1 1 16  2  14 o 179.408 2.5072 168.964 287.900 287.900 347.193  12.695  297.941  12.695  1.31   -4.05  1.08  0.78   13.72604       5.014368 
1 1 1 16  2  15 o 432.651 4.6646 421.500 192.800 192.800 1785.93  57.030  1970.34  57.030  -2.47  -0.56  -0.37 -0.18  -21.31119      9.329279 
1 1 1 16  2  16 o 413.191 4.4381 402.982 277.300 277.300 1789.56  51.828  1636.51  51.828  0.29   -2.21  0.38  0.10   18.52063       8.876231 
1 1 1 16  2  17 o 267.723 3.1324 261.198 52.100  52.100  723.593  23.719  712.091  23.719  0.25   0.32   0.15  -0.61  2.147980       6.264740 
1 1 1 16  2  18 o 239.010 2.9017 232.873 203.700 203.700 580.134  19.615  564.003  19.615  -0.32  -0.14  -0.12 -0.13  3.374496       5.803375 
1 1 1 16  2  19 o 417.019 4.5555 406.454 332.600 332.600 1666.29  53.690  1826.97  53.690  0.44   -0.23  -0.01 0.02   -19.26611      9.111017 
1 1 1 16  2  20 f 177.599 2.4040 173.492 138.000 138.000 321.947  12.074  309.729  12.074  -0.58  0.52   -0.07 0.69   3.439590       4.807993 
1 1 1 16  2  21 o 177.060 2.6046 172.575 190.200 190.200 331.826  13.029  296.605  13.029  -1.46  -0.26  -0.30 -0.11  9.945892       5.209293 
1 1 1 16  2  22 f 97.691  2.1255 92.138  284.000 284.000 92.060   5.8701  99.075   5.8701  0.24   -0.96  0.86  0.46   -3.590614      4.251003 
1 1 1 16  2  23 o 253.049 2.8872 246.715 138.000 138.000 643.655  20.665  639.741  20.665  -0.05  0.04   -0.01 0.11   0.7732544      5.774401 
1 1 1 16  2  24 o 165.922 2.3510 161.544 31.200  31.200  308.966  10.977  244.347  10.977  2.61   1.58   -0.16 -0.30  19.47253       4.702086 
1 1 1 16  2  25 o 90.052  2.4233 83.469  353.600 353.600 88.099   6.1564  74.640   6.1564  0.68   -0.08  -0.12 0.03   7.472427       4.846617 
1 1 1 16  2  26 o 233.517 3.1567 227.410 320.900 320.900 587.483  20.808  507.784  20.808  2.81   -2.28  -0.17 0.81   17.06502       6.313369 
1 1 1 16  2  27 o 321.119 3.4210 312.871 124.700 124.700 1016.95  31.068  1052.60  31.068  -0.43  0.62   0.13  0.35   -5.550903      6.842041 
1 1 1 16  2  28 o 156.619 3.9188 152.577 288.000 288.000 264.964  17.324  228.503  17.324  0.32   -0.99  0.15  0.11   11.64011       7.837640 
1 1 1 16  2  29 o 115.228 3.9840 103.677 59.600  59.600  129.905  12.981  137.064  12.981  0.10   0.17   0.05  -0.08  -3.106270      7.968020 
1 1 1 16  2  30 o 267.141 4.3070 260.261 337.800 337.800 676.107  32.500  761.199  32.500  1.42   -0.58  -0.19 0.19   -15.92642      8.614061 
1 1 1 16  2  31 o 203.605 4.2386 198.353 150.100 150.100 437.821  24.387  397.160  24.387  -0.71  0.41   -0.10 0.17   9.985260       8.477112 
1 1 1 16  2  32 o 51.010  12.251 40.329  0.0000  0.0000  27.871   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  2  33 o 83.882  10.042 79.630  0.0000  0.0000  72.063   16.847  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  2  34 o 60.672  12.030 52.469  0.0000  0.0000  39.468   14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  2  35 o 125.196 8.2147 121.868 0.0000  0.0000  160.162  20.569  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  2  36 o 75.352  6.2068 70.792  0.0000  0.0000  57.603   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  2  37 o 36.820  13.634 24.531  0.0000  0.0000  12.313   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  2  38 o 32.905  13.042 27.340  0.0000  0.0000  7.6836   12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  2  39 o 161.109 7.0205 157.032 0.0000  0.0000  266.539  22.621  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  2  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  2  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  2  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  2  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  3  0  o 380.739 4.1178 371.041 121.400 121.400 1485.03  44.336  1417.79  44.336  -0.24  0.40   0.04  0.08   8.830597       8.235653 
1 1 1 16  3  1  o 437.663 5.7291 426.794 12.600  12.600  1935.88  70.918  1903.38  70.918  0.33   0.07   -0.34 -0.16  3.712891       11.45812 
1 1 1 16  3  2  o 157.551 2.6673 142.714 56.700  56.700  254.512  11.883  242.247  11.883  0.27   0.42   0.14  -0.31  3.892410       5.334562 
1 1 1 16  3  3  o 120.481 2.1012 101.709 241.200 241.200 141.550  7.1586  148.899  7.1586  -0.06  -0.11  0.01  -0.02  -3.050056      4.202410 
1 1 1 16  3  4  o 260.963 3.5532 251.429 217.600 217.600 646.995  26.201  717.150  26.201  -0.96  -0.74  -0.05 -0.20  -13.44145      7.106365 
1 1 1 16  3  5  o 235.104 3.4827 222.728 310.900 310.900 532.219  23.146  574.646  23.146  0.29   -0.33  0.01  0.06   -9.022949      6.965358 
1 1 1 16  3  6  o 494.747 6.3606 482.213 243.300 243.300 2437.36  89.005  2473.35  89.005  -0.02  -0.04  0.01  -0.01  -3.636597      12.72118 
1 1 1 16  3  7  o 557.474 7.0283 543.367 246.100 246.100 3083.79  110.815 3156.90  110.815 -0.05  -0.12  0.02  -0.02  -6.557556      14.05667 
1 1 1 16  3  8  o 170.271 2.8937 154.332 22.400  22.400  286.869  13.935  293.408  13.935  0.27   0.11   -0.36 -0.36  -1.919937      5.787429 
1 1 1 16  3  9  o 126.360 2.1800 113.099 9.4000  9.4000  149.615  7.7790  170.184  7.7790  0.13   0.02   -0.00 -0.00  -8.139099      4.359906 
1 1 1 16  3  10 o 147.742 2.1290 138.792 42.000  42.000  201.730  8.8767  235.661  8.8767  2.06   1.85   -0.11 -1.05  -11.48343      4.258085 
1 1 1 16  3  11 o 263.489 3.1832 256.712 16.500  16.500  679.639  23.719  710.421  23.719  0.36   0.11   -0.06 -0.04  -5.841217      6.366436 
1 1 1 16  3  12 o 228.093 2.8115 218.110 144.200 144.200 509.550  18.135  531.980  18.135  -0.71  0.51   -0.15 0.46   -4.916931      5.623025 
1 1 1 16  3  13 o 189.385 2.4590 183.363 248.200 248.200 356.642  13.172  361.176  13.172  -0.04  -0.09  0.07  -0.07  -1.196976      4.918053 
1 1 1 16  3  14 o 108.040 2.1114 104.171 9.7000  9.7000  124.130  6.4428  109.670  6.4428  2.85   0.49   -2.11 -0.74  6.692177       4.222778 
1 1 1 16  3  15 o 133.322 2.5141 113.723 54.700  54.700  194.953  9.4494  161.641  9.4494  0.55   0.77   0.03  -0.07  12.49281       5.028228 
1 1 1 16  3  16 o 105.454 2.5290 88.819  92.200  92.200  114.824  7.5404  107.856  7.5404  -0.01  0.28   0.10  0.01   3.303673       5.057961 
1 1 1 16  3  17 o 122.400 2.1525 111.120 48.300  48.300  142.504  7.4450  157.537  7.4450  0.64   0.71   0.03  -0.29  -6.140968      4.305033 
1 1 1 16  3  18 o 239.578 2.9560 232.855 351.900 351.900 516.375  19.949  636.448  19.949  7.34   -1.04  -1.37 0.40   -25.05939      5.911994 
1 1 1 16  3  19 o 336.461 3.6762 327.956 68.600  68.600  1118.70  34.982  1151.77  34.982  0.18   0.47   0.16  -0.15  -4.914795      7.352360 
1 1 1 16  3  20 o 189.736 2.4922 184.772 132.500 132.500 377.975  13.363  343.422  13.363  -0.94  1.03   0.03  0.32   9.105331       4.984309 
1 1 1 16  3  21 o 144.845 2.4003 139.967 349.900 349.900 215.522  9.8312  204.689  9.8312  0.46   -0.08  -0.19 0.07   3.739639       4.800587 
1 1 1 16  3  22 o 221.467 2.6274 215.298 25.200  25.200  532.219  16.417  451.995  16.417  4.27   2.01   -0.66 -0.80  18.11200       5.254869 
1 1 1 16  3  23 o 69.246  2.7222 62.594  197.300 197.300 38.800   5.2496  58.271   5.2496  -1.25  -0.39  -0.11 -0.08  -14.05967      5.444379 
1 1 1 16  3  24 o 397.566 4.3967 387.431 346.900 346.900 1669.01  49.394  1510.75  49.394  1.73   -0.40  -0.20 0.10   19.90274       8.793498 
1 1 1 16  3  25 o 139.666 2.2471 130.764 200.400 200.400 195.430  8.8767  195.287  8.8767  -0.00  -0.00  -0.05 -0.04  0.5125427E-01  4.494121 
1 1 1 16  3  26 o 195.530 2.7392 190.520 235.500 235.500 426.128  15.081  342.468  15.081  -2.30  -3.34  0.20  -0.53  21.39322       5.478308 
1 1 1 16  3  27 o 87.033  2.8114 77.641  8.0000  8.0000  74.688   6.9200  77.170   6.9200  0.12   0.02   -0.10 -0.03  -1.425690      5.622751 
1 1 1 16  3  28 o 206.646 3.8797 201.166 36.000  36.000  395.346  22.621  463.926  22.621  1.75   1.27   -0.12 -0.38  -16.59344      7.759325 
1 1 1 16  3  29 o 84.837  7.8755 79.663  0.0000  0.0000  72.684   13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  3  30 o 261.604 4.3620 254.980 17.500  17.500  665.942  32.261  712.521  32.261  0.06   0.02   -0.00 -0.00  -8.902496      8.723939 
1 1 1 16  3  31 o 94.621  6.7333 89.065  0.0000  0.0000  90.294   12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  3  32 o 89.784  8.2389 85.164  0.0000  0.0000  81.799   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  3  33 o 72.877  9.7901 61.084  0.0000  0.0000  54.405   14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  3  34 o 161.554 7.2965 157.463 0.0000  0.0000  264.964  23.576  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  3  35 o 33.836  13.324 26.960  0.0000  0.0000  7.8745   13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  3  36 o 69.054  9.5028 64.021  0.0000  0.0000  49.394   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  3  37 o 93.157  7.2234 90.311  0.0000  0.0000  88.767   13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  3  38 o 71.306  13.106 68.406  0.0000  0.0000  56.505   17.992  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  3  39 o 36.702  15.167 25.756  0.0000  0.0000  8.2563   18.087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  3  40 o 128.179 8.3028 124.933 0.0000  0.0000  171.568  21.285  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  3  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  3  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  3  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  4  0  o 210.027 3.3830 200.568 272.800 272.800 430.805  20.092  452.281  20.092  0.06   -1.18  1.33  0.13   -5.112640      6.765914 
1 1 1 16  4  1  o 85.064  2.2431 67.659  14.800  14.800  89.387   5.2974  57.173   5.2974  3.44   0.91   -0.57 -0.32  18.93507       4.486298 
1 1 1 16  4  2  o 370.254 4.9856 361.357 271.200 271.200 1365.77  52.210  1381.09  52.210  0.01   -0.29  0.76  0.03   -2.068756      9.971147 
1 1 1 16  4  3  o 99.258  2.3802 86.808  112.700 112.700 96.594   6.6814  100.555  6.6814  -0.09  0.22   0.19  0.19   -1.995361      4.760482 
1 1 1 16  4  4  o 433.770 5.3453 422.983 111.100 111.100 1853.22  65.573  1918.70  65.573  -0.18  0.47   0.14  0.13   -7.547485      10.69053 
1 1 1 16  4  5  o 197.921 2.9327 189.846 62.000  62.000  390.956  16.417  393.056  16.417  0.04   0.07   0.26  -0.38  -0.5304718     5.865302 
1 1 1 16  4  6  o 353.372 4.7894 343.877 97.700  97.700  1160.74  47.772  1344.96  47.772  -0.61  4.50   1.07  0.29   -26.06531      9.578806 
1 1 1 16  4  7  o 279.840 3.9987 264.252 164.200 164.200 806.107  31.641  762.583  31.641  -1.04  0.29   -0.48 0.30   7.776672       7.997460 
1 1 1 16  4  8  o 69.274  2.0721 34.289  82.700  82.700  45.767   4.0565  50.301   4.0565  0.03   0.22   0.08  -0.02  -3.272331      4.144119 
1 1 1 16  4  9  o 103.337 2.7810 90.028  135.100 135.100 128.235  8.0176  87.431   8.0176  -3.11  3.10   -0.00 1.06   19.74331       5.562016 
1 1 1 16  4  10 o 141.297 2.0086 129.613 252.200 252.200 188.510  8.0176  211.275  8.0176  -0.70  -2.18  0.76  -0.54  -8.055496      4.017239 
1 1 1 16  4  11 o 69.032  2.0776 58.168  215.800 215.800 47.485   4.0565  47.867   4.0565  -0.02  -0.01  -0.02 -0.05  -0.2765350     4.155232 
1 1 1 16  4  12 o 382.779 4.1612 373.227 206.500 206.500 1467.61  45.052  1468.42  45.052  -0.01  -0.00  -0.15 -0.20  -0.1059570     8.322355 
1 1 1 16  4  13 o 227.947 2.8069 220.113 150.100 150.100 500.482  18.087  540.093  18.087  -1.60  0.92   -0.35 0.60   -8.688644      5.613898 
1 1 1 16  4  14 o 247.013 2.8970 240.844 266.200 266.200 627.047  20.235  594.928  20.235  -0.05  -0.81  0.24  -0.03  6.501343       5.794042 
1 1 1 16  4  15 o 102.928 2.0441 94.599  3.5000  3.5000  119.310  5.9178  93.491   5.9178  1.38   0.08   -0.14 -0.02  12.54214       4.088184 
1 1 1 16  4  16 o 64.967  2.4310 54.117  32.000  32.000  36.891   4.4383  47.963   4.4383  1.86   1.16   -0.39 -0.80  -8.521294      4.862051 
1 1 1 16  4  17 o 77.712  2.6707 69.473  249.300 249.300 59.798   5.8701  61.135   5.8701  -0.02  -0.05  0.05  -0.04  -0.8597717     5.341478 
1 1 1 16  4  18 o 65.802  3.6418 49.230  353.100 353.100 37.607   6.7291  49.633   6.7291  0.75   -0.09  -0.14 0.03   -9.138355      7.283587 
1 1 1 16  4  19 o 286.239 3.3503 278.999 153.000 153.000 788.306  27.107  855.072  27.107  -0.76  0.38   -0.06 0.08   -11.66260      6.700588 
1 1 1 16  4  20 o 45.676  3.7072 33.776  65.100  65.100  23.003   4.7724  18.946   4.7724  0.20   0.43   0.16  -0.19  4.440598       7.414424 
1 1 1 16  4  21 f 229.439 2.8029 223.664 111.900 111.900 511.268  18.183  543.768  18.183  -0.15  0.36   0.04  0.03   -7.082504      5.605764 
1 1 1 16  4  22 o 283.121 3.1680 275.824 63.300  63.300  847.007  25.341  761.438  25.341  0.77   1.54   0.14  -0.19  15.11176       6.335904 
1 1 1 16  4  23 o 239.455 2.9037 233.484 353.900 353.900 561.951  19.662  587.579  19.662  0.67   -0.07  -0.26 0.06   -5.351273      5.807342 
1 1 1 16  4  24 o 121.185 2.3286 116.782 266.000 266.000 156.392  7.9699  138.066  7.9699  -0.04  -0.63  0.09  -0.01  7.561218       4.657212 
1 1 1 16  4  25 o 134.928 2.3436 129.100 187.500 187.500 196.480  8.9244  168.752  8.9244  -1.61  -0.21  -0.33 -0.09  10.27496       4.687109 
1 1 1 16  4  26 f 104.044 2.6191 100.305 278.600 278.600 118.547  7.6836  98.837   7.6836  0.30   -1.97  0.64  0.20   9.471962       5.238188 
1 1 1 16  4  27 o 88.693  2.6322 79.788  97.900  97.900  72.397   6.5859  85.522   6.5859  -0.06  0.45   0.05  0.02   -7.398659      5.264393 
1 1 1 16  4  28 o 128.911 4.2702 120.395 337.400 337.400 199.630  15.367  137.541  15.367  0.99   -0.41  -0.04 0.04   24.08215       8.540451 
1 1 1 16  4  29 o 220.605 3.7196 214.995 22.300  22.300  509.216  23.194  468.889  23.194  0.54   0.22   -0.07 -0.07  9.140045       7.439145 
1 1 1 16  4  30 o 104.546 4.9752 98.724  85.800  85.800  115.540  14.699  105.136  14.699  0.03   0.46   0.30  -0.04  4.975754       9.950307 
1 1 1 16  4  31 o 118.256 4.7686 112.806 240.000 240.000 107.427  15.558  179.347  15.558  -0.95  -1.64  0.06  -0.11  -30.40873      9.537118 
1 1 1 16  4  32 o 83.258  9.0280 78.182  0.0000  0.0000  70.632   15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  4  33 o 71.002  8.3011 62.288  0.0000  0.0000  51.351   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  4  34 o 55.758  14.810 49.800  0.0000  0.0000  34.361   16.799  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  4  35 o 124.957 5.9580 121.792 0.0000  0.0000  158.158  14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  4  36 o 28.216  11.255 17.459  0.0000  0.0000  4.8679   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  4  37 o 117.699 6.2038 114.719 0.0000  0.0000  141.025  14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  4  38 o 55.053  13.833 51.984  0.0000  0.0000  34.409   15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  4  39 o 186.237 6.4320 181.520 0.0000  0.0000  355.640  23.957  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  4  40 f 103.166 8.3267 99.721  0.0000  0.0000  111.483  17.181  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  4  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  4  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  4  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  5  0  o 99.115  2.0781 70.571  47.700  47.700  102.177  5.8223  94.446   5.8223  0.43   0.47   0.04  -0.47  3.900169       4.156188 
1 1 1 16  5  1  o 159.223 2.9609 146.492 141.800 141.800 225.162  13.267  283.958  13.267  -2.63  2.07   -0.17 0.71   -18.46339      5.921769 
1 1 1 16  5  2  o 317.403 4.5145 309.532 94.100  94.100  982.400  40.518  1036.38  40.518  -0.04  0.54   0.13  0.02   -8.502747      9.028931 
1 1 1 16  5  3  o 74.420  3.1782 52.912  56.600  56.600  52.258   6.6814  58.701   6.6814  0.73   1.10   0.87  -2.03  -4.328613      6.356373 
1 1 1 16  5  4  o 188.109 2.9262 177.251 240.200 240.200 369.528  15.558  339.032  15.558  -0.50  -0.88  0.17  -0.30  8.105820       5.852373 
1 1 1 16  5  5  o 389.472 4.9636 380.194 23.900  23.900  1458.35  54.644  1583.25  54.644  1.92   0.85   -0.44 -0.49  -16.03375      9.927229 
1 1 1 16  5  6  o 204.617 2.6553 184.261 303.100 303.100 417.586  15.367  420.306  15.367  0.05   -0.07  0.14  0.32   -0.6647339     5.310535 
1 1 1 16  5  7  o 271.258 3.8652 263.286 258.800 258.800 707.080  29.637  767.212  29.637  -0.28  -1.39  0.43  -0.18  -11.08398      7.730423 
1 1 1 16  5  8  o 453.026 5.8741 441.710 298.000 298.000 2028.75  75.261  2090.51  75.261  0.29   -0.54  0.19  0.28   -6.815826      11.74810 
1 1 1 16  5  9  o 359.097 4.7834 349.337 37.900  37.900  1303.92  48.583  1281.54  48.583  0.37   0.29   -0.17 -0.67  3.116486       9.566881 
1 1 1 16  5  10 o 283.455 3.9767 276.204 49.400  49.400  792.506  31.880  817.323  31.880  0.17   0.19   0.01  -0.08  -4.377502      7.953427 
1 1 1 16  5  11 o 173.444 2.2884 163.107 341.300 341.300 316.697  11.215  285.724  11.215  1.75   -0.59  -0.44 0.33   8.928787       4.576805 
1 1 1 16  5  12 o 68.479  2.4398 45.266  123.600 123.600 45.863   4.7247  48.010   4.7247  -0.27  0.41   0.51  1.21   -1.568062      4.879631 
1 1 1 16  5  13 o 161.464 2.3514 147.803 303.500 303.500 264.725  10.738  257.137  10.738  0.12   -0.18  0.04  0.10   2.349808       4.702883 
1 1 1 16  5  14 o 279.939 3.2295 272.413 336.300 336.300 835.267  25.532  736.096  25.532  3.12   -1.37  -0.45 0.49   17.71286       6.458992 
1 1 1 16  5  15 o 152.186 2.1746 147.301 150.500 150.500 242.057  9.3539  221.726  9.3539  -0.68  0.38   -0.09 0.14   6.679474       4.349285 
1 1 1 16  5  16 o 282.128 3.2953 275.021 311.000 311.000 795.417  26.296  799.521  26.296  0.04   -0.04  0.01  0.10   -0.7273865     6.590659 
1 1 1 16  5  17 o 178.410 2.4788 172.449 347.000 347.000 308.632  12.504  328.914  12.504  1.07   -0.25  -0.46 0.23   -5.684326      4.957598 
1 1 1 16  5  18 o 146.914 2.2962 140.457 154.300 154.300 252.174  9.4494  182.783  9.4494  -6.67  3.21   -0.78 0.98   23.61606       4.592364 
1 1 1 16  5  19 o 117.444 2.1996 112.040 189.400 189.400 143.888  7.3018  132.387  7.3018  -0.66  -0.11  -0.22 -0.07  4.896606       4.399132 
1 1 1 16  5  20 o 262.706 3.0648 256.005 288.200 288.200 669.855  22.764  713.809  22.764  0.23   -0.71  0.11  0.08   -8.365601      6.129653 
1 1 1 16  5  21 o 225.472 2.8138 219.743 106.100 106.100 509.311  17.944  509.502  17.944  -0.00  0.00   0.04  0.02   -0.4235840E-01 5.627532 
1 1 1 16  5  22 o 218.544 2.7592 212.660 358.500 358.500 504.396  17.038  453.474  17.038  2.35   -0.06  -0.65 0.03   11.65021       5.518420 
1 1 1 16  5  23 o 328.885 3.6026 320.604 294.100 294.100 1116.12  33.502  1055.56  33.502  0.28   -0.63  0.08  0.09   9.207153       7.205150 
1 1 1 16  5  24 o 63.995  3.0085 54.536  320.200 320.200 50.683   5.3451  32.452   5.3451  1.79   -1.49  -0.08 0.46   14.24368       6.016957 
1 1 1 16  5  25 o 51.692  3.3724 44.798  311.000 311.000 31.975   4.8679  22.096   4.8679  0.26   -0.30  0.00  0.03   9.555454       6.744800 
1 1 1 16  5  26 o 148.068 2.3475 143.422 38.100  38.100  217.526  9.8312  221.678  9.8312  0.10   0.08   -0.03 -0.11  -1.402054      4.695072 
1 1 1 16  5  27 o 56.888  5.7501 47.169  242.800 242.800 21.428   8.4949  47.438   8.4949  -0.64  -1.24  0.08  -0.12  -23.56460      11.50020 
1 1 1 16  5  28 o 160.516 3.6307 156.445 142.700 142.700 295.030  16.369  224.780  16.369  -2.19  1.67   -0.09 0.33   21.88246       7.261500 
1 1 1 16  5  29 o 196.886 3.8059 192.141 257.100 257.100 380.313  21.189  399.164  21.189  -0.13  -0.58  0.34  -0.17  -4.787292      7.611803 
1 1 1 16  5  30 o 182.385 4.1668 177.728 324.200 324.200 296.319  21.380  375.732  21.380  1.12   -0.80  -0.04 0.10   -21.77069      8.333629 
1 1 1 16  5  31 o 214.888 4.4050 209.437 185.400 185.400 467.791  26.773  463.639  26.773  -0.03  -0.00  -0.04 -0.01  0.9660797      8.810018 
1 1 1 16  5  32 o 95.406  8.5288 89.369  0.0000  0.0000  92.728   16.274  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  5  33 f 85.497  7.2845 80.329  0.0000  0.0000  74.211   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  5  34 o 107.292 8.4736 103.181 0.0000  0.0000  117.974  18.183  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  5  35 o 113.120 5.6322 109.091 0.0000  0.0000  129.571  12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  5  36 o 125.340 5.8446 122.167 0.0000  0.0000  159.446  14.651  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  5  37 o 102.422 9.2026 97.940  0.0000  0.0000  109.336  18.851  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  5  38 o 79.970  11.369 76.913  0.0000  0.0000  68.723   18.183  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  5  39 o 93.673  9.7564 90.745  0.0000  0.0000  93.014   18.278  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  5  40 o 71.628  14.026 68.239  0.0000  0.0000  59.416   19.376  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  5  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  5  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  6  0  o 461.779 5.8428 450.062 323.500 323.500 2050.75  76.263  2229.00  76.263  0.44   -0.32  -0.01 0.04   -19.30029      11.68555 
1 1 1 16  6  1  o 336.251 4.6293 328.066 57.300  57.300  1088.73  44.002  1177.83  44.002  1.24   1.93   0.44  -0.96  -13.24918      9.258554 
1 1 1 16  6  2  o 228.204 3.5071 219.231 331.200 331.200 499.337  22.621  543.864  22.621  1.69   -0.93  -0.54 0.85   -9.755859      7.014145 
1 1 1 16  6  3  o 174.511 2.6601 163.997 22.300  22.300  294.314  13.124  315.361  13.124  1.29   0.53   -0.79 -0.78  -6.030060      5.320176 
1 1 1 16  6  4  o 280.595 3.9273 271.458 348.600 348.600 772.796  31.164  804.437  31.164  0.41   -0.08  -0.12 0.05   -5.638214      7.854557 
1 1 1 16  6  5  o 268.964 3.1682 262.011 102.900 102.900 731.467  24.101  716.911  24.101  -0.12  0.51   0.58  0.28   2.705902       6.336312 
1 1 1 16  6  6  f 291.065 4.0773 284.074 137.200 137.200 818.134  33.550  879.841  33.550  -0.89  0.82   -0.02 0.32   -10.60025      8.154638 
1 1 1 16  6  7  o 105.770 2.3974 97.772  72.900  72.900  129.475  7.1109  95.687   7.1109  2.05   6.66   2.09  -1.42  15.97263       4.794706 
1 1 1 16  6  8  o 267.442 3.7792 260.960 150.400 150.400 709.800  28.587  723.020  28.587  -0.30  0.17   -0.22 0.37   -2.471466      7.558457 
1 1 1 16  6  9  o 175.191 2.8964 169.541 221.400 221.400 282.956  14.317  332.494  14.317  -2.01  -1.77  -0.07 -0.57  -14.13817      5.792859 
1 1 1 16  6  10 o 343.427 4.7420 334.875 339.400 339.400 1209.09  46.054  1157.17  46.054  0.55   -0.21  -0.13 0.12   7.559662       9.484054 
1 1 1 16  6  11 o 129.467 2.0363 122.496 306.000 306.000 178.727  7.4450  157.060  7.4450  1.57   -2.16  0.37  1.13   8.367676       4.072572 
1 1 1 16  6  12 o 363.078 4.0391 353.891 117.600 117.600 1294.37  41.472  1348.92  41.472  -0.09  0.17   0.01  0.01   -7.511963      8.078144 
1 1 1 16  6  13 o 194.296 2.5015 188.060 81.100  81.100  369.337  13.745  386.517  13.745  0.13   0.83   0.47  -0.15  -4.421265      5.003060 
1 1 1 16  6  14 o 151.095 2.2487 143.031 169.200 169.200 244.681  9.5925  212.849  9.5925  -3.29  0.63   -1.18 0.47   10.53378       4.497395 
1 1 1 16  6  15 f 338.134 3.7225 329.877 159.000 159.000 1215.01  35.554  1079.57  35.554  -3.43  1.32   -0.53 0.48   20.02765       7.444940 
1 1 1 16  6  16 o 156.357 2.2847 151.227 340.400 340.400 210.081  10.022  282.049  10.022  9.44   -3.35  -1.87 1.52   -23.01401      4.569377 
1 1 1 16  6  17 o 131.322 2.1030 126.835 141.200 141.200 191.183  7.7790  155.008  7.7790  -2.16  1.73   -0.10 0.47   13.77336       4.205962 
1 1 1 16  6  18 o 185.830 2.3248 179.971 277.500 277.500 338.221  12.217  353.349  12.217  0.04   -0.32  0.08  0.02   -4.070526      4.649698 
1 1 1 16  6  19 o 118.303 2.1445 114.561 327.200 327.200 151.524  7.1586  129.141  7.1586  2.30   -1.48  -0.45 0.98   9.459831       4.289024 
1 1 1 16  6  20 o 195.665 2.5699 191.123 178.100 178.100 347.909  14.174  420.831  14.174  -5.98  0.20   -1.54 0.10   -18.63449      5.139764 
1 1 1 16  6  21 o 111.710 2.0929 101.831 146.200 146.200 112.295  6.5859  138.257  6.5859  -3.27  2.19   -0.56 1.35   -11.62021      4.185739 
1 1 1 16  6  22 o 79.821  2.4010 72.340  175.800 175.800 46.579   5.2496  83.756   5.2496  -5.33  0.39   -0.74 0.11   -23.28790      4.801916 
1 1 1 16  6  23 o 87.087  2.2677 80.730  125.500 125.500 78.411   5.5837  73.543   5.5837  -0.18  0.25   0.05  0.16   2.794823       4.535484 
1 1 1 16  6  24 o 82.601  2.6147 75.862  200.900 200.900 68.436   6.1087  68.293   6.1087  -0.01  -0.00  -0.06 -0.06  0.8665466E-01  5.229368 
1 1 1 16  6  25 f 77.435  2.8677 71.080  316.800 316.800 44.908   6.1087  77.504   6.1087  4.30   -4.03  -0.08 1.30   -21.04710      5.735437 
1 1 1 16  6  26 o 66.638  3.1282 57.499  22.700  22.700  39.850   5.8701  49.490   5.8701  0.90   0.38   -0.23 -0.23  -7.233311      6.256419 
1 1 1 16  6  27 o 34.083  11.833 20.485  0.0000  0.0000  10.738   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  6  28 o 121.313 4.1588 117.746 30.500  30.500  146.704  14.269  149.472  14.269  0.04   0.02   -0.02 -0.03  -1.140854      8.317672 
1 1 1 16  6  29 o 146.021 3.8487 142.326 285.000 285.000 254.703  15.701  177.534  15.701  0.43   -1.60  0.09  0.05   26.42427       7.697407 
1 1 1 16  6  30 o 118.412 4.5581 113.191 44.700  44.700  171.234  15.033  114.490  15.033  0.28   0.28   -0.00 -0.01  23.96033       9.116248 
1 1 1 16  6  31 o 221.554 6.2468 215.947 0.0000  0.0000  495.615  27.680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  6  32 o 116.061 6.9904 112.555 0.0000  0.0000  136.539  16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  6  33 o 66.996  10.258 61.872  0.0000  0.0000  46.436   13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  6  34 f 81.154  10.644 77.992  0.0000  0.0000  68.675   17.276  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  6  35 o 77.723  6.5394 73.600  0.0000  0.0000  61.516   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  6  36 o 73.870  10.498 69.908  0.0000  0.0000  57.508   15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  6  37 f 94.102  9.6105 91.301  0.0000  0.0000  92.823   18.087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  6  38 o 38.037  14.639 21.410  0.0000  0.0000  13.172   15.749  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  6  39 o 26.556  12.182 14.931  0.0000  0.0000  -7.4450  14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  6  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  6  41 o 121.657 8.8264 118.036 0.0000  0.0000  157.108  21.476  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  6  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  7  0  o 66.991  4.5123 35.762  345.500 345.500 42.856   8.5426  47.151   8.5426  0.37   -0.10  -0.35 0.20   -3.205780      9.024674 
1 1 1 16  7  1  o 174.334 2.9038 160.049 13.700  13.700  300.137  14.317  308.297  14.317  0.37   0.09   -0.38 -0.20  -2.340561      5.807539 
1 1 1 16  7  2  o 429.257 5.4770 418.388 312.700 312.700 1800.30  66.480  1897.75  66.480  0.15   -0.16  0.00  0.01   -11.35132      10.95395 
1 1 1 16  7  3  o 397.407 5.2651 387.692 197.500 197.500 1605.39  59.178  1563.11  59.178  -0.61  -0.19  -0.42 -0.29  5.319916       10.53023 
1 1 1 16  7  4  o 202.858 3.3303 196.773 193.200 193.200 373.298  19.042  452.663  19.042  -4.16  -0.98  -0.79 -0.40  -19.56177      6.660683 
1 1 1 16  7  5  o 66.578  2.2615 49.381  268.700 268.700 40.709   4.2474  48.154   4.2474  -0.01  -0.35  0.05  -0.00  -5.591141      4.523031 
1 1 1 16  7  6  o 371.977 3.7601 362.172 206.500 206.500 1311.41  39.516  1462.89  39.516  -4.91  -2.44  -0.95 -1.25  -20.36102      7.520132 
1 1 1 16  7  7  o 72.365  2.1570 60.057  201.200 201.200 46.245   4.3906  58.939   4.3906  -3.35  -1.30  -1.51 -1.37  -8.771255      4.313965 
1 1 1 16  7  8  o 114.070 1.8058 99.299  54.200  54.200  135.680  5.8223  124.799  5.8223  0.29   0.40   0.04  -0.11  4.769463       3.611554 
1 1 1 16  7  9  o 116.397 1.7186 111.237 338.200 338.200 151.142  5.6314  120.790  5.6314  3.68   -1.47  -0.70 0.67   13.03841       3.437234 
1 1 1 16  7  10 o 395.825 5.2151 386.129 208.000 208.000 1620.38  58.367  1526.88  58.367  -1.64  -0.87  -0.48 -0.71  11.80972       10.43016 
1 1 1 16  7  11 o 284.620 3.2333 277.094 45.600  45.600  775.516  26.010  848.152  26.010  1.79   1.83   0.02  -0.72  -12.76013      6.466666 
1 1 1 16  7  12 o 226.199 2.7872 219.980 200.500 200.500 547.634  17.801  478.195  17.801  -4.95  -1.85  -1.37 -1.19  15.34900       5.574311 
1 1 1 16  7  13 o 130.908 1.9339 114.559 171.100 171.100 176.293  7.1586  166.748  7.1586  -1.35  0.21   -1.50 0.48   3.645630       3.867896 
1 1 1 16  7  14 o 101.238 2.0500 89.699  300.400 300.400 101.796  5.8701  103.370  5.8701  0.05   -0.08  0.08  0.14   -0.7778168     4.100096 
1 1 1 16  7  15 o 61.737  2.4477 50.903  277.700 277.700 33.407   4.2474  43.238   4.2474  0.20   -1.51  0.47  0.13   -7.962166      4.895307 
1 1 1 16  7  16 o 69.525  2.1213 60.681  18.400  18.400  53.928   4.1520  43.143   4.1520  1.75   0.58   -0.55 -0.41  7.756645       4.242558 
1 1 1 16  7  17 o 208.345 2.5595 203.367 5.4000  5.4000  442.641  15.081  426.892  15.081  0.97   0.09   -0.96 -0.18  3.779526       5.118940 
1 1 1 16  7  18 f 150.380 2.2208 145.449 345.700 345.700 252.365  9.4016  201.873  9.4016  4.31   -1.10  -0.82 0.45   16.78822       4.441513 
1 1 1 16  7  19 o 162.865 2.3964 158.334 343.100 343.100 281.811  11.024  249.979  11.024  2.33   -0.71  -0.72 0.49   9.772507       4.792851 
1 1 1 16  7  20 o 199.387 2.6662 194.504 175.800 175.800 388.808  15.033  407.945  15.033  -0.63  0.05   -0.26 0.04   -4.799042      5.332497 
1 1 1 16  7  21 o 108.945 2.3302 103.739 175.100 175.100 129.809  7.1586  108.429  7.1586  -0.98  0.08   -0.14 0.02   9.812439       4.660441 
1 1 1 16  7  22 o 263.181 3.1245 256.508 135.200 135.200 725.692  23.242  664.271  23.242  -0.48  0.47   -0.00 0.06   11.66895       6.249094 
1 1 1 16  7  23 o 66.830  2.9483 62.264  358.000 358.000 32.548   5.3928  58.939   5.3928  5.61   -0.19  -1.37 0.09   -19.74512      5.896557 
1 1 1 16  7  24 o 36.430  4.1301 30.691  11.400  11.400  10.356   4.0565  17.181   4.0565  1.08   0.22   -0.29 -0.12  -9.892912      8.260212 
1 1 1 16  7  25 o 123.695 2.4435 119.774 200.600 200.600 160.019  8.5426  146.704  8.5426  -0.92  -0.35  -0.36 -0.32  5.382217       4.886903 
1 1 1 16  7  26 o 142.972 3.2350 137.926 31.400  31.400  198.198  13.076  212.086  13.076  0.46   0.28   -0.10 -0.20  -4.856796      6.470082 
1 1 1 16  7  27 f 106.573 4.1556 100.251 353.900 353.900 128.616  12.456  100.793  12.456  1.42   -0.15  -0.32 0.07   13.05356       8.311142 
1 1 1 16  7  28 o 55.519  10.357 44.913  0.0000  0.0000  32.405   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  7  29 o 107.434 4.6807 104.028 10.800  10.800  147.372  13.888  89.196   13.888  3.84   0.73   -0.62 -0.25  27.07501       9.361484 
1 1 1 16  7  30 f 170.193 4.2262 165.831 214.300 214.300 266.825  20.283  318.701  20.283  -0.89  -0.61  -0.05 -0.13  -15.24033      8.452302 
1 1 1 16  7  31 o 57.124  8.9811 51.983  0.0000  0.0000  33.359   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  7  32 o 119.015 6.9572 115.816 0.0000  0.0000  143.840  16.560  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  7  33 o 72.179  9.7526 68.603  0.0000  0.0000  53.928   14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  7  34 f 89.594  7.1112 87.024  0.0000  0.0000  81.990   12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  7  35 o 56.842  11.230 51.817  0.0000  0.0000  35.220   12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  7  36 o 72.697  10.044 68.777  0.0000  0.0000  55.503   14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  7  37 o 30.926  12.409 23.640  0.0000  0.0000  6.4428   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  7  38 o 153.103 7.2785 149.226 0.0000  0.0000  242.772  22.287  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  7  39 o 66.786  10.897 62.177  0.0000  0.0000  48.249   14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  7  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  7  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  8  0  o 294.687 4.1858 287.280 254.900 254.900 858.795  34.886  882.370  34.886  -0.07  -0.26  0.10  -0.06  -4.000122      8.371620 
1 1 1 16  8  1  f 211.684 3.0807 205.726 42.900  42.900  423.026  18.421  475.141  18.421  1.45   1.35   -0.03 -0.44  -12.30954      6.161299 
1 1 1 16  8  2  o 120.563 2.4146 109.992 82.800  82.800  158.921  8.2085  132.625  8.2085  0.42   3.30   1.20  -0.31  10.90549       4.829143 
1 1 1 16  8  3  o 163.436 2.6122 155.207 212.700 212.700 263.055  12.074  271.741  12.074  -0.16  -0.11  -0.03 -0.07  -2.657242      5.224425 
1 1 1 16  8  4  o 260.921 2.8406 254.367 19.400  19.400  708.989  20.951  654.774  20.951  2.10   0.74   -0.56 -0.45  10.38908       5.681159 
1 1 1 16  8  5  o 99.178  1.8524 94.686  37.800  37.800  120.742  5.1065  78.363   5.1065  7.17   5.56   -0.49 -1.91  21.36517       3.704802 
1 1 1 16  8  6  o 114.925 1.7606 103.478 113.100 113.100 113.917  5.6792  151.715  5.6792  -2.08  4.86   0.76  0.79   -16.44435      3.521198 
1 1 1 16  8  7  o 102.303 1.9883 91.594  260.700 260.700 93.491   5.7269  116.590  5.7269  -0.37  -2.25  0.44  -0.15  -11.28927      3.976501 
1 1 1 16  8  8  o 375.754 3.8354 365.284 220.800 220.800 1500.40  40.709  1332.55  40.709  -4.34  -3.75  -0.21 -1.45  22.33450       7.670859 
1 1 1 16  8  9  o 184.597 2.4543 180.475 14.900  14.900  317.222  12.790  365.853  12.790  3.40   0.91   -0.84 -0.48  -13.17220      4.908656 
1 1 1 16  8  10 o 359.817 4.0452 350.344 11.300  11.300  1207.66  41.090  1392.64  41.090  5.10   1.02   -0.90 -0.38  -25.70450      8.090491 
1 1 1 16  8  11 o 92.384  1.9611 80.168  244.800 244.800 101.939  5.0588  70.345   5.0588  -1.96  -4.16  0.52  -0.63  17.09900       3.922118 
1 1 1 16  8  12 o 70.050  2.1587 61.910  68.500  68.500  56.028   4.2474  42.665   4.2474  0.60   1.53   0.26  -0.25  9.537979       4.317425 
1 1 1 16  8  13 o 71.853  2.0435 60.793  165.900 165.900 50.301   4.1520  53.069   4.1520  -0.43  0.11   -0.55 0.30   -1.926155      4.087091 
1 1 1 16  8  14 o 59.486  2.5011 54.881  35.000  35.000  47.342   4.0565  25.246   4.0565  5.32   3.73   -0.57 -1.58  18.57250       5.002259 
1 1 1 16  8  15 o 140.286 2.2715 134.751 216.500 216.500 176.006  8.9721  219.244  8.9721  -2.90  -2.14  -0.22 -0.70  -15.41071      4.542909 
1 1 1 16  8  16 o 71.339  2.1733 56.820  30.700  30.700  59.464   4.3429  43.095   4.3429  2.12   1.26   -0.29 -0.53  11.47295       4.346645 
1 1 1 16  8  17 o 196.109 2.5382 191.168 61.400  61.400  388.665  14.079  381.840  14.079  0.04   0.07   0.01  -0.02  1.739990       5.076439 
1 1 1 16  8  18 o 87.268  2.0907 82.725  105.900 105.900 71.920   5.1542  80.701   5.1542  -0.05  0.17   0.01  0.01   -5.031166      4.181488 
1 1 1 16  8  19 o 192.705 2.5458 187.582 241.700 241.700 403.603  13.840  341.752  13.840  -1.46  -2.71  0.30  -0.45  16.04791       5.091628 
1 1 1 16  8  20 o 226.224 2.8583 220.377 215.500 215.500 533.651  18.278  492.799  18.278  -0.85  -0.61  -0.07 -0.21  9.029037       5.716645 
1 1 1 16  8  21 o 233.512 2.9626 227.695 41.200  41.200  544.961  19.567  548.397  19.567  0.11   0.10   -0.09 -0.68  -0.7357483     5.925149 
1 1 1 16  8  22 o 259.673 3.0789 252.903 19.600  19.600  630.721  22.573  723.211  22.573  2.41   0.86   -0.29 -0.23  -17.80878      6.157753 
1 1 1 16  8  23 o 316.187 3.6199 308.120 325.900 325.900 967.558  32.357  1040.29  32.357  0.96   -0.65  -0.08 0.20   -11.50134      7.239747 
1 1 1 16  8  24 o 144.312 2.4206 139.867 51.200  51.200  204.832  9.8789  212.515  9.8789  0.10   0.13   0.01  -0.05  -2.662140      4.841111 
1 1 1 16  8  25 o 164.839 2.7748 160.736 242.300 242.300 227.023  12.790  321.851  12.790  -2.83  -5.39  0.46  -0.66  -28.76381      5.549623 
1 1 1 16  8  26 o 104.737 3.7170 100.319 352.100 352.100 126.326  10.929  95.257   10.929  1.49   -0.21  -0.24 0.07   14.83164       7.434080 
1 1 1 16  8  27 o 186.584 4.2596 181.907 28.600  28.600  355.497  22.478  345.665  22.478  0.33   0.18   -0.31 -0.48  2.634537       8.519261 
1 1 1 16  8  28 o 60.926  9.1648 54.314  0.0000  0.0000  37.797   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  8  29 o 100.555 6.1936 97.046  0.0000  0.0000  102.082  12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  8  30 o 71.111  9.4629 65.999  0.0000  0.0000  51.828   13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  8  31 o 152.559 6.1783 148.695 0.0000  0.0000  235.614  18.851  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  8  32 o 49.837  14.708 45.158  0.0000  0.0000  27.441   15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  8  33 o 98.949  5.3054 94.411  0.0000  0.0000  99.075   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  8  34 o 53.637  12.195 50.007  0.0000  0.0000  31.832   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  8  35 o 64.172  11.660 60.864  0.0000  0.0000  45.052   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  8  36 o 52.688  14.017 47.610  0.0000  0.0000  32.166   15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  8  37 o 86.823  6.8159 84.049  0.0000  0.0000  77.695   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  8  38 o 36.922  13.489 25.910  0.0000  0.0000  13.745   12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  8  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  8  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  9  0  o 126.489 1.9373 117.715 112.700 112.700 170.614  6.9200  149.901  6.9200  -0.73  1.75   0.42  0.43   8.187378       3.874548 
1 1 1 16  9  1  o 121.783 2.3554 116.507 274.200 274.200 147.277  8.1131  149.615  8.1131  0.02   -0.21  0.63  0.09   -0.9600983     4.710803 
1 1 1 16  9  2  o 101.424 2.2154 78.687  201.800 201.800 97.071   6.3473  109.002  6.3473  -0.76  -0.30  -0.17 -0.17  -5.881767      4.430801 
1 1 1 16  9  3  o 263.099 3.1427 256.601 348.300 348.300 683.218  23.385  703.548  23.385  0.65   -0.14  -0.48 0.21   -3.863678      6.285411 
1 1 1 16  9  4  o 107.552 1.8969 97.813  329.000 329.000 132.768  5.7269  99.886   5.7269  4.06   -2.44  -0.50 0.94   15.28656       3.793844 
1 1 1 16  9  5  o 179.447 2.9526 174.561 185.500 185.500 326.290  14.985  318.749  14.985  -0.41  -0.04  -0.60 -0.12  2.101013       5.905233 
1 1 1 16  9  6  o 209.256 2.7487 203.841 292.700 292.700 475.809  16.226  402.696  16.226  0.60   -1.42  0.08  0.08   17.46982       5.497421 
1 1 1 16  9  7  o 142.210 2.0777 132.889 32.100  32.100  194.189  8.3517  210.797  8.3517  0.31   0.20   -0.02 -0.04  -5.839249      4.155334 
1 1 1 16  9  8  f 108.237 2.0765 92.780  191.800 191.800 124.846  6.3473  109.909  6.3473  -1.45  -0.30  -0.50 -0.22  6.900436       4.152995 
1 1 1 16  9  9  o 189.575 2.4528 182.610 319.700 319.700 387.329  13.124  333.400  13.124  2.06   -1.75  -0.08 0.48   14.22348       4.905597 
1 1 1 16  9  10 o 360.939 4.0906 351.828 0.6000  0.6000  1295.09  41.759  1320.10  41.759  0.25   0.00   -0.12 -0.00  -3.464233      8.181112 
1 1 1 16  9  11 o 123.890 2.0020 120.005 340.000 340.000 154.101  7.0154  153.147  7.0154  0.08   -0.03  -0.48 0.40   0.3852081      4.004095 
1 1 1 16  9  12 o 88.926  2.1539 83.145  236.600 236.600 64.905   5.3451  94.828   5.3451  -1.93  -2.92  0.22  -0.52  -16.82474      4.307769 
1 1 1 16  9  13 o 167.328 2.3138 161.759 58.000  58.000  301.139  10.929  260.287  10.929  1.10   1.77   0.17  -0.36  12.20712       4.627618 
1 1 1 16  9  14 o 157.933 2.2147 152.633 233.900 233.900 234.468  9.8789  265.489  9.8789  -1.53  -2.10  0.28  -0.88  -9.820816      4.429453 
1 1 1 16  9  15 o 58.020  2.3584 45.943  103.800 103.800 35.650   3.8657  31.832   3.8657  -0.08  0.34   0.14  0.07   3.290150       4.716828 
1 1 1 16  9  16 f 150.234 2.2586 146.326 55.600  55.600  217.717  9.5925  234.468  9.5925  0.33   0.48   0.05  -0.14  -5.574997      4.517245 
1 1 1 16  9  17 o 67.113  2.2501 60.371  63.700  63.700  31.641   4.1043  60.944   4.1043  1.74   3.53   0.26  -0.35  -21.83094      4.500183 
1 1 1 16  9  18 o 205.479 2.7067 199.495 236.300 236.300 486.881  15.606  363.848  15.606  -5.10  -7.64  0.57  -1.36  29.93803       5.413317 
1 1 1 16  9  19 o 253.996 3.0038 247.680 241.700 241.700 667.994  21.571  626.044  21.571  -0.52  -0.96  0.17  -0.25  8.257858       6.007664 
1 1 1 16  9  20 o 155.400 2.4030 150.569 49.100  49.100  227.262  10.547  256.994  10.547  0.60   0.69   0.02  -0.13  -9.566299      4.805961 
1 1 1 16  9  21 o 148.470 2.3367 143.123 114.800 114.800 240.911  9.7834  201.539  9.7834  -0.86  1.88   0.22  0.25   13.25934       4.673434 
1 1 1 16  9  22 o 171.357 2.4829 167.461 53.000  53.000  306.198  12.026  282.431  12.026  0.92   1.22   0.20  -0.68  6.934814       4.965800 
1 1 1 16  9  23 o 94.193  2.5271 90.504  93.400  93.400  92.251   6.7291  85.617   6.7291  -0.04  0.71   0.60  0.07   3.521309       5.054178 
1 1 1 16  9  24 o 52.660  3.7152 42.550  35.500  35.500  32.118   5.4883  23.910   5.4883  0.72   0.51   -0.10 -0.29  7.793869       7.430327 
1 1 1 16  9  25 o 64.743  5.0179 59.361  177.100 177.100 29.732   8.8290  57.030   8.8290  -0.63  0.03   -0.03 0.00   -21.08186      10.03571 
1 1 1 16  9  26 o 103.486 3.9837 100.866 272.200 272.200 121.076  11.597  95.257   11.597  0.02   -0.39  0.03  0.00   12.47446       7.967343 
1 1 1 16  9  27 o 216.876 4.4341 211.398 302.300 302.300 506.114  27.155  443.977  27.155  0.67   -1.05  0.10  0.20   14.32541       8.868172 
1 1 1 16  9  28 o 81.106  6.7962 74.982  0.0000  0.0000  66.575   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  9  29 o 55.487  12.399 48.678  0.0000  0.0000  33.311   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  9  30 o 168.105 5.7347 163.848 0.0000  0.0000  285.724  19.281  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  9  31 o 80.374  9.5004 70.716  0.0000  0.0000  66.814   15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  9  32 o 171.147 4.9914 166.815 0.0000  0.0000  296.033  17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  9  33 o 86.608  6.8604 84.261  0.0000  0.0000  76.693   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  9  34 o 100.506 6.7664 96.207  0.0000  0.0000  103.323  13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  9  35 o 24.029  10.796 18.370  0.0000  0.0000  -3.6270  10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  9  36 o 63.072  11.713 59.189  0.0000  0.0000  44.431   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  9  37 o 35.182  14.536 28.057  0.0000  0.0000  7.8745   16.608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  9  38 o 84.313  10.670 80.908  0.0000  0.0000  77.504   17.992  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  9  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  10 0  o 163.325 2.2115 157.122 286.700 286.700 259.333  10.213  274.843  10.213  0.32   -1.08  0.58  0.38   -4.748306      4.423053 
1 1 1 16  10 1  o 172.905 3.6655 167.612 358.600 358.600 268.639  17.849  332.732  17.849  3.01   -0.07  -0.55 0.03   -18.53432      7.330935 
1 1 1 16  10 2  o 386.868 4.4933 377.002 109.800 109.800 1539.48  49.156  1467.52  49.156  -0.31  0.86   0.21  0.17   9.301361       8.986515 
1 1 1 16  10 3  o 111.147 2.0192 102.910 255.900 255.900 125.419  6.3473  121.887  6.3473  -0.04  -0.16  0.11  -0.06  1.588699       4.038415 
1 1 1 16  10 4  o 215.844 2.5334 210.461 139.300 139.300 454.810  15.463  478.434  15.463  -0.57  0.49   -0.04 0.26   -5.472321      5.066772 
1 1 1 16  10 5  o 135.873 1.8880 131.964 355.900 355.900 189.417  7.2541  180.158  7.2541  1.00   -0.07  -0.95 0.14   3.407043       3.776037 
1 1 1 16  10 6  o 246.377 2.7679 239.620 281.700 281.700 662.458  19.233  555.938  19.233  1.07   -5.15  0.83  0.36   21.61732       5.535824 
1 1 1 16  10 7  o 162.543 2.0866 157.079 23.200  23.200  267.159  9.5925  261.767  9.5925  0.27   0.12   -0.27 -0.28  1.658890       4.173190 
1 1 1 16  10 8  o 61.299  2.0492 53.035  29.100  29.100  27.250   3.4361  49.633   3.4361  3.61   2.01   -0.34 -0.54  -18.25705      4.098340 
1 1 1 16  10 9  o 42.100  2.5655 25.055  130.300 130.300 18.135   3.0543  17.372   3.0543  -0.03  0.03   0.01  0.04   0.9068680      5.130937 
1 1 1 16  10 10 o 110.145 1.9542 104.544 126.400 126.400 135.011  6.0610  108.572  6.0610  -1.91  2.59   0.26  0.84   12.00195       3.908367 
1 1 1 16  10 11 o 111.207 1.9142 104.954 98.000  98.000  116.638  6.0132  131.146  6.0132  -0.02  0.12   0.00  0.00   -6.523048      3.828448 
1 1 1 16  10 12 o 53.579  3.2540 41.814  245.200 245.200 26.201   4.9156  31.498   4.9156  -0.37  -0.81  0.40  -0.47  -4.943516      6.508063 
1 1 1 16  10 13 o 83.374  1.8726 58.358  102.800 102.800 61.230   4.3906  78.458   4.3906  -0.13  0.58   0.03  0.02   -10.33199      3.745267 
1 1 1 16  10 14 o 222.159 2.7951 216.653 345.100 345.100 501.055  17.562  488.217  17.562  0.30   -0.08  -0.16 0.09   2.889343       5.590291 
1 1 1 16  10 15 o 120.964 2.0877 113.596 201.900 201.900 162.882  7.1109  131.003  7.1109  -2.05  -0.82  -0.26 -0.25  13.17738       4.175301 
1 1 1 16  10 16 o 134.100 2.2978 128.837 264.200 264.200 197.673  8.6858  163.359  8.6858  -0.27  -2.63  0.57  -0.12  12.79410       4.595681 
1 1 1 16  10 17 o 198.365 2.5350 193.453 191.000 191.000 400.214  14.222  388.283  14.222  -0.45  -0.09  -0.32 -0.13  3.007339       5.070036 
1 1 1 16  10 18 o 118.392 1.9679 112.002 264.800 264.800 145.940  6.5859  134.820  6.5859  -0.02  -0.24  0.03  -0.01  4.696144       3.935828 
1 1 1 16  10 19 o 38.379  3.5211 23.316  251.700 251.700 13.983   3.8179  15.606   3.8179  -0.02  -0.05  0.01  -0.01  -2.113914      7.042187 
1 1 1 16  10 20 o 138.396 2.3473 134.881 251.300 251.300 164.934  9.1153  220.819  9.1153  -1.21  -3.58  0.39  -0.29  -20.19016      4.694621 
1 1 1 16  10 21 o 44.413  3.9642 36.310  42.300  42.300  28.205   4.5815  13.315   4.5815  0.85   0.78   -0.01 -0.11  17.23283       7.928463 
1 1 1 16  10 22 o 200.180 2.8080 195.165 98.300  98.300  414.961  15.892  388.808  15.892  -0.08  0.54   0.12  0.04   6.532333       5.615916 
1 1 1 16  10 23 o 190.532 2.7551 185.719 215.600 215.600 352.824  14.842  375.398  14.842  -0.20  -0.14  -0.01 -0.03  -5.923798      5.510267 
1 1 1 16  10 24 o 161.342 3.3059 157.415 62.300  62.300  253.415  15.081  269.546  15.081  0.25   0.47   0.14  -0.20  -4.998932      6.611789 
1 1 1 16  10 25 o 169.099 3.7862 164.843 153.800 153.800 271.836  18.087  304.050  18.087  -0.39  0.19   -0.03 0.04   -9.525116      7.572472 
1 1 1 16  10 26 o 63.262  9.4676 44.313  0.0000  0.0000  40.900   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  10 27 o 71.263  8.4716 61.290  0.0000  0.0000  51.781   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  10 28 o 69.288  7.8865 61.108  0.0000  0.0000  48.917   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  10 29 o 77.445  8.6272 73.952  0.0000  0.0000  61.564   13.363  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  10 30 o 164.403 5.8057 160.241 0.0000  0.0000  273.936  19.090  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  10 31 o 80.018  5.1292 74.122  0.0000  0.0000  64.762   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  10 32 o 121.318 5.7630 118.246 0.0000  0.0000  149.615  13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  10 33 o 117.319 6.1832 113.282 0.0000  0.0000  140.404  14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  10 34 o 91.750  7.5682 85.170  0.0000  0.0000  87.144   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  10 35 o 31.822  13.062 26.592  0.0000  0.0000  6.1087   13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  10 36 o 33.903  14.356 18.743  0.0000  0.0000  5.2019   16.847  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  10 37 o 52.218  14.751 47.624  0.0000  0.0000  33.121   16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  10 38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  11 0  o 146.237 1.9170 139.065 120.200 120.200 224.589  7.9222  203.734  7.9222  -0.99  1.69   0.45  0.79   7.130707       3.834083 
1 1 1 16  11 1  o 146.159 2.2990 141.021 48.000  48.000  223.492  9.4971  204.498  9.4971  0.94   1.04   0.07  -0.63  6.497772       4.598027 
1 1 1 16  11 2  o 79.384  2.1506 73.147  316.400 316.400 79.174   4.7247  48.822   4.7247  3.97   -3.78  -0.05 1.06   19.11751       4.301235 
1 1 1 16  11 3  o 117.410 1.9342 112.526 301.300 301.300 153.290  6.3950  123.462  6.3950  1.13   -1.87  0.16  0.32   12.70235       3.868398 
1 1 1 16  11 4  o 138.740 2.0504 135.134 126.000 126.000 174.432  8.0176  211.847  8.0176  -3.90  5.37   0.94  2.89   -13.48409      4.100799 
1 1 1 16  11 5  o 197.823 2.3030 192.726 222.300 222.300 394.535  12.885  389.190  12.885  -0.10  -0.09  -0.01 -0.14  1.350983       4.605936 
1 1 1 16  11 6  o 210.977 2.6477 205.661 68.300  68.300  435.387  15.797  456.576  15.797  0.15   0.38   0.07  -0.07  -5.021759      5.295498 
1 1 1 16  11 7  o 146.646 2.0166 139.801 309.500 309.500 201.825  8.3517  229.171  8.3517  1.10   -1.33  0.08  0.42   -9.323807      4.033199 
1 1 1 16  11 8  o 117.633 1.9594 104.564 327.600 327.600 123.892  6.4905  153.958  6.4905  3.73   -2.37  -0.62 1.32   -12.77968      3.918832 
1 1 1 16  11 9  o 310.532 3.3915 302.662 252.200 252.200 940.642  29.780  994.331  29.780  -0.10  -0.30  0.02  -0.02  -8.644775      6.783081 
1 1 1 16  11 10 o 47.276  2.2488 41.515  310.000 310.000 22.001   3.0066  22.764   3.0066  0.09   -0.11  0.07  0.41   -0.8075867     4.497506 
1 1 1 16  11 11 o 74.123  2.0792 67.426  304.300 304.300 60.610   4.3429  49.681   4.3429  0.63   -0.92  0.10  0.27   7.372108       4.158380 
1 1 1 16  11 12 o 59.931  2.2254 51.344  27.300  27.300  37.368   3.7702  34.600   3.7702  0.33   0.17   -0.20 -0.29  2.309303       4.450786 
1 1 1 16  11 13 o 38.346  3.0131 9.0302  262.200 262.200 20.712   3.1021  9.7834   3.1021  -0.12  -0.87  0.06  -0.02  14.25012       6.026156 
1 1 1 16  11 14 o 33.549  3.8670 8.7215  200.800 200.800 8.4949   3.4839  14.938   3.4839  -0.83  -0.32  -0.14 -0.12  -10.08650      7.733934 
1 1 1 16  11 15 o 102.391 2.0435 97.555  181.700 181.700 106.091  5.9178  103.848  5.9178  -0.08  -0.00  -0.07 -0.00  1.095337       4.086986 
1 1 1 16  11 16 o 134.434 2.2721 130.428 49.300  49.300  177.486  8.6381  184.549  8.6381  0.11   0.13   0.01  -0.06  -2.626999      4.544156 
1 1 1 16  11 17 o 236.365 2.9554 230.381 291.300 291.300 564.003  19.758  556.272  19.758  0.01   -0.02  0.00  0.00   1.635452       5.910804 
1 1 1 16  11 18 o 182.415 2.5543 177.983 220.400 220.400 346.143  13.172  320.992  13.172  -0.81  -0.69  -0.06 -0.35  6.893799       5.108635 
1 1 1 16  11 19 o 117.105 2.3056 108.411 202.900 202.900 135.155  7.6359  139.593  7.6359  -0.13  -0.06  -0.06 -0.06  -1.895020      4.611168 
1 1 1 16  11 20 o 57.952  4.1194 51.554  217.700 217.700 45.529   6.4905  23.767   6.4905  -0.27  -0.21  -0.00 -0.01  18.77597       8.238833 
1 1 1 16  11 21 o 126.167 2.4494 122.389 75.900  75.900  167.082  8.7335  152.144  8.7335  0.13   0.50   0.11  -0.06  5.919815       4.898779 
1 1 1 16  11 22 o 31.619  7.3100 11.609  0.0000  0.0000  10.499   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  11 23 o 233.747 3.0175 227.823 121.500 121.500 556.033  19.949  541.048  19.949  -0.05  0.07   0.01  0.01   3.205475       6.035072 
1 1 1 16  11 24 o 96.976  3.4746 91.014  336.600 336.600 103.895  9.4971  85.712   9.4971  0.62   -0.27  -0.08 0.09   9.374893       6.949153 
1 1 1 16  11 25 o 153.139 6.1549 149.260 0.0000  0.0000  236.902  18.851  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  11 26 o 150.370 6.0778 146.562 0.0000  0.0000  228.551  18.278  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  11 27 o 65.575  7.8600 61.530  0.0000  0.0000  43.906   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  11 28 o 105.266 6.2338 101.541 0.0000  0.0000  112.438  13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  11 29 o 99.976  6.0624 97.283  0.0000  0.0000  101.509  12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  11 30 o 50.356  12.958 39.775  0.0000  0.0000  28.300   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  11 31 o 21.926  9.8387 14.071  0.0000  0.0000  -3.3884  8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  11 32 o 40.451  11.306 36.491  0.0000  0.0000  18.135   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  11 33 o 112.259 6.3556 109.415 0.0000  0.0000  129.189  14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  11 34 o 32.340  12.802 14.057  0.0000  0.0000  8.1131   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  11 35 o 34.305  13.865 9.0373  0.0000  0.0000  8.7335   14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  11 36 o 109.032 7.8350 105.635 0.0000  0.0000  124.655  17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  11 37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  12 0  o 301.756 3.6348 294.105 338.400 338.400 926.038  31.021  901.699  31.021  0.55   -0.22  -0.34 0.32   4.032959       7.269568 
1 1 1 16  12 1  o 171.549 3.1024 167.233 100.000 100.000 277.802  15.033  312.831  15.033  -0.39  2.21   0.81  0.30   -10.20978      6.204725 
1 1 1 16  12 2  f 241.625 2.7837 235.356 108.900 108.900 547.777  18.994  623.563  18.994  -0.75  2.20   0.28  0.22   -15.68253      5.567361 
1 1 1 16  12 3  f 124.399 2.0753 119.753 265.400 265.400 156.296  7.3018  153.576  7.3018  -0.03  -0.33  1.15  -0.19  1.093369       4.150598 
1 1 1 16  12 4  o 221.735 2.7931 216.135 232.500 232.500 501.914  17.515  483.636  17.515  -0.21  -0.27  0.03  -0.10  4.121658       5.586121 
1 1 1 16  12 5  o 53.002  2.4256 40.842  281.400 281.400 20.855   3.5316  36.509   3.5316  0.22   -1.11  0.08  0.03   -14.76676      4.851120 
1 1 1 16  12 6  o 168.103 2.7101 163.763 341.200 341.200 282.527  12.885  283.863  12.885  0.06   -0.02  -0.29 0.23   -0.3974609     5.420143 
1 1 1 16  12 7  f 138.484 2.1593 133.751 278.600 278.600 166.891  8.3994  218.958  8.3994  0.69   -4.58  0.75  0.23   -18.79887      4.318555 
1 1 1 16  12 8  o 250.113 2.8827 243.855 324.300 324.300 571.878  20.330  684.888  20.330  3.43   -2.47  -0.19 0.55   -22.59184      5.765334 
1 1 1 16  12 9  o 62.112  2.1191 39.379  246.200 246.200 38.084   3.7225  39.181   3.7225  -0.02  -0.05  0.03  -0.03  -0.8836021     4.238105 
1 1 1 16  12 10 o 228.109 2.7747 222.454 258.000 258.000 506.257  17.897  536.991  17.897  -0.18  -0.87  0.25  -0.11  -6.736725      5.549482 
1 1 1 16  12 11 o 93.743  1.7696 86.344  319.300 319.300 96.307   4.6770  79.986   4.6770  1.44   -1.24  -0.08 0.54   8.705544       3.539287 
1 1 1 16  12 12 o 176.417 2.4449 171.690 12.900  12.900  337.409  12.170  287.156  12.170  2.98   0.68   -0.60 -0.29  14.24277       4.889708 
1 1 1 16  12 13 f 114.681 2.1857 110.614 116.500 116.500 118.881  7.0632  145.177  7.0632  -0.59  1.18   0.10  0.14   -11.46484      4.371411 
1 1 1 16  12 14 o 113.632 2.0651 107.060 118.700 118.700 124.417  6.6336  134.248  6.6336  -0.42  0.76   0.27  0.42   -4.325882      4.130233 
1 1 1 16  12 15 o 56.074  2.7148 49.841  0.1000  0.1000  29.016   4.2952  34.123   4.2952  0.70   0.00   -0.37 -0.00  -4.553303      5.429677 
1 1 1 16  12 16 o 207.362 3.1518 202.411 68.700  68.700  410.857  18.469  452.329  18.469  0.68   1.76   0.48  -0.44  -9.999969      6.303528 
1 1 1 16  12 17 o 139.025 2.3314 134.853 335.200 335.200 186.744  9.1630  200.632  9.1630  0.66   -0.30  -0.21 0.25   -4.994675      4.662730 
1 1 1 16  12 18 o 118.007 2.3878 112.032 252.800 252.800 139.975  7.9699  139.116  7.9699  -0.00  -0.01  0.01  -0.00  0.3639679      4.775663 
1 1 1 16  12 19 o 91.751  2.4027 87.445  44.200  44.200  94.351   6.2041  74.927   6.2041  0.77   0.75   -0.00 -0.17  10.58502       4.805344 
1 1 1 16  12 20 o 115.162 2.2867 112.173 240.500 240.500 115.540  7.3972  151.476  7.3972  -1.50  -2.66  0.31  -0.51  -15.60247      4.573376 
1 1 1 16  12 21 o 98.242  2.1990 94.896  191.200 191.200 94.207   6.1087  99.266   6.1087  -0.32  -0.06  -0.23 -0.09  -2.574646      4.397918 
1 1 1 16  12 22 o 89.920  2.0860 86.287  271.500 271.500 76.024   5.2974  86.190   5.2974  0.02   -0.70  0.23  0.01   -5.652382      4.171904 
1 1 1 16  12 23 o 127.868 3.1684 124.078 260.300 260.300 183.070  11.406  146.704  11.406  -0.07  -0.39  0.02  -0.01  14.22005       6.336855 
1 1 1 16  12 24 o 228.872 6.0366 223.075 0.0000  0.0000  529.403  27.632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  12 25 o 109.139 5.8814 106.237 0.0000  0.0000  120.503  12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  12 26 o 97.216  5.5473 93.880  0.0000  0.0000  95.591   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  12 27 o 70.213  9.0061 65.167  0.0000  0.0000  50.969   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  12 28 o 93.133  5.7392 90.522  0.0000  0.0000  88.003   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  12 29 o 24.307  9.8788 17.824  0.0000  0.0000  2.9112   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  12 30 f 93.343  5.9308 90.581  0.0000  0.0000  88.767   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  12 31 o 50.797  10.177 44.513  0.0000  0.0000  28.253   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  12 32 o 130.829 5.7818 127.516 0.0000  0.0000  175.004  15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  12 33 o 39.671  12.944 34.548  0.0000  0.0000  17.467   11.788  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  12 34 o 41.425  13.977 33.692  0.0000  0.0000  19.615   13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  12 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  12 36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  13 0  o 272.457 3.4498 265.496 237.300 237.300 757.667  26.582  732.278  26.582  -0.26  -0.40  0.09  -0.19  4.659271       6.899643 
1 1 1 16  13 1  o 217.191 3.6848 211.735 314.500 314.500 514.895  22.573  434.003  22.573  1.03   -1.04  0.00  0.14   18.62242       7.369538 
1 1 1 16  13 2  o 254.474 3.3242 247.943 54.100  54.100  622.179  23.910  677.730  23.910  0.87   1.20   0.11  -0.34  -10.91484      6.648400 
1 1 1 16  13 3  o 122.071 2.4330 116.561 357.500 357.500 146.847  8.3994  151.715  8.3994  0.23   -0.01  -0.19 0.02   -1.993851      4.865927 
1 1 1 16  13 4  o 209.521 2.5531 204.245 187.500 187.500 446.602  15.129  433.096  15.129  -0.22  -0.03  -0.07 -0.02  3.223038       5.106152 
1 1 1 16  13 5  o 193.452 2.4131 188.511 125.300 125.300 405.368  13.172  345.570  13.172  -2.37  3.35   0.33  0.94   15.45555       4.826112 
1 1 1 16  13 6  o 232.496 2.8743 226.722 293.500 293.500 531.408  18.899  552.406  18.899  0.33   -0.76  0.38  0.40   -4.515884      5.748611 
1 1 1 16  13 7  o 160.267 2.2793 156.014 263.100 263.100 237.523  10.308  277.754  10.308  -0.37  -3.08  0.80  -0.20  -12.55141      4.558611 
1 1 1 16  13 8  o 193.133 2.6302 188.177 276.000 276.000 338.459  14.317  410.809  14.317  0.25   -2.38  0.24  0.05   -18.73050      5.260402 
1 1 1 16  13 9  o 287.996 3.1641 280.799 340.100 340.100 846.339  25.771  817.513  25.771  0.80   -0.29  -0.41 0.34   5.004456       6.328176 
1 1 1 16  13 10 o 26.154  4.6354 12.024  142.400 142.400 6.2041   3.4361  8.1131   3.4361  -0.22  0.17   -0.05 0.19   -3.389536      9.270851 
1 1 1 16  13 11 o 69.963  2.4851 65.810  106.200 106.200 47.390   4.9156  50.731   4.9156  -0.20  0.70   1.13  0.72   -2.387451      4.970262 
1 1 1 16  13 12 o 42.948  2.7614 24.858  133.400 133.400 16.608   3.3407  20.474   3.3407  -0.57  0.60   0.03  0.53   -4.500366      5.522866 
1 1 1 16  13 13 o 141.827 2.4460 136.901 38.600  38.600  184.167  9.7834  219.674  9.7834  2.13   1.70   -0.17 -0.75  -12.51758      4.891988 
1 1 1 16  13 14 o 22.387  4.6896 7.8636  103.900 103.900 5.8701   3.1975  4.3429   3.1975  -0.00  0.01   0.00  0.00   2.762676       9.379102 
1 1 1 16  13 15 o 68.604  2.3222 59.341  337.000 337.000 38.179   4.4383  57.078   4.4383  2.53   -1.07  -0.43 0.45   -13.77382      4.644443 
1 1 1 16  13 16 o 85.734  2.2644 81.204  308.600 308.600 62.566   5.4405  85.617   5.4405  0.94   -1.18  0.04  0.19   -13.44313      4.528780 
1 1 1 16  13 17 o 137.306 2.3030 133.731 244.600 244.600 163.169  8.8767  216.572  8.8767  -1.31  -2.77  0.25  -0.30  -19.44680      4.605912 
1 1 1 16  13 18 o 109.788 2.2131 105.725 120.600 120.600 121.410  6.8723  120.169  6.8723  -0.02  0.04   0.05  0.10   0.5650940      4.426238 
1 1 1 16  13 19 o 107.275 2.1717 104.175 29.500  29.500  119.644  6.5859  111.102  6.5859  0.73   0.41   -0.34 -0.57  3.981659       4.343394 
1 1 1 16  13 20 o 70.734  2.5783 64.596  141.000 141.000 58.748   5.1065  42.331   5.1065  -0.35  0.28   -0.01 0.02   11.60477       5.156621 
1 1 1 16  13 21 o 96.869  2.1947 92.944  41.800  41.800  94.541   6.0132  93.635   6.0132  0.01   0.01   -0.00 -0.01  0.4680405      4.389472 
1 1 1 16  13 22 o 79.419  3.6047 74.749  246.500 246.500 70.202   8.0654  57.269   8.0654  -0.17  -0.38  0.04  -0.04  8.142418       7.209393 
1 1 1 16  13 23 o 184.939 5.7417 180.254 0.0000  0.0000  345.952  21.237  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  13 24 o 97.303  5.4197 93.069  0.0000  0.0000  95.734   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  13 25 o 86.040  8.0982 81.905  0.0000  0.0000  76.072   13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  13 26 o 68.952  7.9249 63.811  0.0000  0.0000  48.869   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  13 27 o 83.499  6.8301 81.336  0.0000  0.0000  71.348   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  13 28 o 120.613 4.4712 117.560 0.0000  0.0000  146.990  10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  13 29 o 107.905 6.0371 105.173 0.0000  0.0000  119.024  13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  13 30 o 21.366  9.7050 4.6934  0.0000  0.0000  -4.2474  9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  13 31 o 41.938  11.761 35.814  0.0000  0.0000  19.853   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  13 32 o 52.196  13.914 46.793  0.0000  0.0000  32.261   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  13 33 o 28.070  12.127 19.443  0.0000  0.0000  1.3840   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  13 34 o 38.640  14.625 21.389  0.0000  0.0000  15.510   15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  14 0  o 194.345 2.4918 189.344 207.900 207.900 380.647  13.697  376.209  13.697  -0.12  -0.06  -0.12 -0.18  1.141861       4.983535 
1 1 1 16  14 1  o 62.474  3.1213 57.010  199.900 199.900 43.763   5.4883  34.791   5.4883  -1.20  -0.43  -0.44 -0.37  7.180637       6.242676 
1 1 1 16  14 2  o 190.345 2.5482 185.090 155.300 155.300 387.185  13.697  339.700  13.697  -2.61  1.20   -0.51 0.60   12.47351       5.096383 
1 1 1 16  14 3  o 106.113 2.1785 93.632  169.700 169.700 113.488  6.5382  112.056  6.5382  -0.11  0.02   -0.36 0.14   0.6746216      4.356939 
1 1 1 16  14 4  o 66.331  2.2640 54.409  278.500 278.500 43.572   4.2474  44.574   4.2474  0.02   -0.15  0.55  0.17   -0.7554550     4.528084 
1 1 1 16  14 5  o 183.976 2.5045 179.144 241.500 241.500 329.964  13.029  348.481  13.029  -0.46  -0.84  0.29  -0.45  -5.032425      5.008938 
1 1 1 16  14 6  o 135.614 2.3154 130.934 203.600 203.600 177.534  8.8767  191.040  8.8767  -0.65  -0.28  -0.19 -0.20  -4.979553      4.630752 
1 1 1 16  14 7  o 198.454 2.5000 193.687 356.300 356.300 402.648  14.031  386.660  14.031  0.66   -0.04  -0.39 0.05   4.028030       5.000082 
1 1 1 16  14 8  o 232.330 2.9813 226.291 115.100 115.100 510.791  19.567  572.737  19.567  -0.69  1.48   0.18  0.22   -13.33142      5.962619 
1 1 1 16  14 9  o 279.275 3.4446 272.489 281.400 281.400 803.101  27.203  763.442  27.203  0.26   -1.30  0.72  0.30   7.100281       6.889234 
1 1 1 16  14 10 o 172.085 2.6286 167.765 85.900  85.900  288.158  12.790  305.720  12.790  0.03   0.46   0.14  -0.02  -5.102844      5.257248 
1 1 1 16  14 11 o 51.523  2.8435 42.415  77.400  77.400  19.328   4.0088  35.077   4.0088  0.54   2.42   0.44  -0.21  -15.28346      5.687057 
1 1 1 16  14 12 o 56.469  2.8705 51.332  106.600 106.600 33.359   4.5815  30.639   4.5815  -0.05  0.15   0.07  0.04   2.408646       5.740915 
1 1 1 16  14 13 o 61.944  2.3141 57.489  308.300 308.300 27.585   3.9134  51.112   3.9134  1.79   -2.27  0.08  0.35   -18.99125      4.628138 
1 1 1 16  14 14 o 133.823 2.2949 130.447 300.200 300.200 177.390  8.6858  181.590  8.6858  0.08   -0.14  0.08  0.15   -1.569122      4.589705 
1 1 1 16  14 15 o 84.141  2.3979 81.570  288.900 288.900 63.187   5.6792  79.222   5.6792  0.84   -2.46  0.95  0.74   -9.528839      4.795706 
1 1 1 16  14 16 o 89.691  2.3160 86.052  35.600  35.600  76.740   5.8701  84.663   5.8701  0.21   0.15   -0.02 -0.05  -4.416412      4.632080 
1 1 1 16  14 17 o 176.496 2.5435 172.096 264.700 264.700 305.100  12.695  320.133  12.695  -0.05  -0.55  0.28  -0.05  -4.258759      5.087017 
1 1 1 16  14 18 f 74.421  2.3127 67.253  295.800 295.800 56.124   4.8679  54.978   4.8679  0.03   -0.06  0.06  0.08   0.7695236      4.625361 
1 1 1 16  14 19 o 39.239  3.3149 35.368  322.100 322.100 16.369   3.6748  14.651   3.6748  0.17   -0.13  -0.05 0.19   2.189228       6.629817 
1 1 1 16  14 20 o 139.840 2.4422 136.258 333.200 333.200 210.893  9.6403  182.306  9.6403  0.65   -0.33  -0.05 0.07   10.22125       4.884424 
1 1 1 16  14 21 o 104.846 2.9740 100.515 103.500 103.500 86.285   8.6381  137.970  8.6381  -0.96  4.01   0.48  0.24   -24.64820      5.948020 
1 1 1 16  14 22 o 54.223  7.4812 48.655  0.0000  0.0000  30.066   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  14 23 f 41.022  11.625 18.874  0.0000  0.0000  18.326   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  14 24 o 52.919  10.334 48.793  0.0000  0.0000  30.257   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  14 25 o 43.245  11.771 38.081  0.0000  0.0000  20.665   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  14 26 o 73.067  7.1847 69.546  0.0000  0.0000  54.883   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  14 27 o 42.574  7.9736 38.083  0.0000  0.0000  19.376   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  14 28 o 103.019 5.8833 100.373 0.0000  0.0000  108.525  12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  14 29 o 67.507  8.8015 63.415  0.0000  0.0000  47.963   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  14 30 o 81.615  7.6895 77.625  0.0000  0.0000  69.486   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  14 31 o 62.985  12.375 56.378  0.0000  0.0000  45.529   15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  14 32 o 29.246  12.426 17.861  0.0000  0.0000  3.1975   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  15 0  o 56.157  2.5845 53.215  351.100 351.100 30.877   4.1043  32.357   4.1043  0.36   -0.06  -1.24 0.40   -1.317238      5.168981 
1 1 1 16  15 1  o 92.619  2.0616 82.655  150.900 150.900 91.344   5.3928  80.654   5.3928  -0.20  0.11   -0.01 0.02   5.771027       4.123171 
1 1 1 16  15 2  o 155.782 2.5910 151.888 144.300 144.300 255.372  11.406  231.462  11.406  -0.44  0.32   -0.03 0.08   7.674103       5.182014 
1 1 1 16  15 3  o 127.477 2.2466 122.486 353.500 353.500 190.801  8.0176  137.016  8.0176  1.76   -0.20  -0.11 0.02   21.09592       4.493285 
1 1 1 16  15 4  o 84.368  2.3707 80.450  179.700 179.700 63.712   5.6314  79.365   5.6314  -1.51  0.01   -0.42 0.00   -9.276962      4.741316 
1 1 1 16  15 5  o 255.365 3.3783 248.922 346.900 346.900 680.164  24.387  630.053  24.387  0.71   -0.17  -0.11 0.05   9.811493       6.756504 
1 1 1 16  15 6  o 52.204  2.5548 45.892  153.200 153.200 22.430   3.7225  32.691   3.7225  -0.69  0.35   -0.06 0.08   -9.827400      5.109633 
1 1 1 16  15 7  o 90.874  2.2110 85.516  132.400 132.400 79.317   5.6792  86.237   5.6792  -0.19  0.21   0.01  0.08   -3.807465      4.421967 
1 1 1 16  15 8  o 124.200 2.3097 117.216 39.200  39.200  152.622  8.1131  156.583  8.1131  0.13   0.10   -0.03 -0.16  -1.594658      4.619305 
1 1 1 16  15 9  o 239.039 3.0776 232.967 272.700 272.700 577.605  20.808  569.826  20.808  0.00   -0.09  0.06  0.01   1.627151       6.155282 
1 1 1 16  15 10 o 107.504 2.2925 101.492 199.800 199.800 119.787  6.9677  111.961  6.9677  -0.20  -0.07  -0.04 -0.03  3.640221       4.584989 
1 1 1 16  15 11 o 168.212 2.5601 164.018 345.300 345.300 252.699  12.122  316.745  12.122  1.72   -0.45  -0.13 0.07   -19.03716      5.120183 
1 1 1 16  15 12 o 153.450 2.5323 149.603 253.200 253.200 222.585  10.977  250.265  10.977  -0.24  -0.80  0.12  -0.08  -9.019226      5.064620 
1 1 1 16  15 13 o 89.017  2.3503 83.133  141.700 141.700 96.784   5.8223  63.855   5.8223  -3.43  2.71   -0.20 0.86   18.49635       4.700630 
1 1 1 16  15 14 o 185.339 2.6704 180.633 243.800 243.800 326.290  13.983  363.944  13.983  -0.45  -0.91  0.11  -0.14  -10.15819      5.340867 
1 1 1 16  15 15 o 77.242  2.0794 71.637  126.800 126.800 64.284   4.5338  55.503   4.5338  -0.38  0.51   0.05  0.17   5.684242       4.158872 
1 1 1 16  15 16 o 99.630  2.0664 96.542  133.400 133.400 85.283   5.7746  114.872  5.7746  -0.84  0.88   0.01  0.10   -14.84947      4.132769 
1 1 1 16  15 17 o 29.777  6.6594 18.475  0.0000  0.0000  9.3539   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  15 18 o 27.784  6.7550 5.7322  0.0000  0.0000  8.1608   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  15 19 o 105.003 2.7331 102.340 323.800 323.800 125.801  8.0654  96.975   8.0654  2.31   -1.69  -0.23 0.73   13.72595       5.466278 
1 1 1 16  15 20 o 94.078  2.8587 89.963  206.700 206.700 96.403   7.5881  82.133   7.5881  -0.47  -0.23  -0.05 -0.06  7.583893       5.717311 
1 1 1 16  15 21 o 187.016 4.7720 182.279 0.0000  0.0000  353.349  17.849  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  15 22 o 101.314 8.9499 98.749  0.0000  0.0000  106.759  18.135  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  15 23 o 41.131  15.280 35.694  0.0000  0.0000  16.369   16.751  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  15 24 o 99.526  7.4085 95.462  0.0000  0.0000  102.273  14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  15 25 o 65.086  5.9393 62.037  0.0000  0.0000  43.286   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  15 26 o 110.658 5.5203 107.856 0.0000  0.0000  124.989  12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  15 27 o 35.288  11.440 29.903  0.0000  0.0000  13.458   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  15 28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  15 29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  15 30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  16 0  o 31.361  4.3370 19.868  0.0000  0.0000  9.8789   2.7203  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  16 1  o 125.887 2.2449 122.653 268.800 268.800 173.143  7.9699  145.177  7.9699  -0.02  -0.85  0.09  -0.00  11.10769       4.489788 
1 1 1 16  16 2  o 66.527  2.4096 56.847  88.400  88.400  44.908   4.5338  43.858   4.5338  0.00   0.05   0.06  -0.00  0.7890930      4.819133 
1 1 1 16  16 3  o 75.493  2.1695 72.270  313.700 313.700 59.607   4.6292  54.692   4.6292  0.16   -0.17  0.00  0.07   3.255638       4.338982 
1 1 1 16  16 4  o 133.086 2.3885 129.506 32.100  32.100  191.135  8.9721  164.600  8.9721  1.02   0.64   -0.10 -0.21  9.969009       4.777087 
1 1 1 16  16 5  o 57.985  2.6026 46.549  222.600 222.600 27.107   4.1997  41.090   4.1997  -0.63  -0.58  -0.01 -0.09  -12.05757      5.205288 
1 1 1 16  16 6  o 95.118  2.6686 90.213  340.700 340.700 98.932   7.1586  83.040   7.1586  0.51   -0.18  -0.06 0.05   8.353889       5.337123 
1 1 1 16  16 7  o 101.258 2.1349 96.923  171.700 171.700 107.904  6.1087  97.787   6.1087  -0.20  0.03   -0.02 0.01   4.995918       4.269728 
1 1 1 16  16 8  o 67.507  2.4569 62.078  226.000 226.000 49.919   4.6770  41.711   4.6770  -0.31  -0.32  0.00  -0.09  6.079765       4.913843 
1 1 1 16  16 9  o 151.184 2.6570 147.244 34.100  34.100  222.919  11.358  236.139  11.358  0.44   0.30   -0.09 -0.24  -4.371994      5.314098 
1 1 1 16  16 10 o 109.524 2.1946 106.702 311.400 311.400 109.479  6.7768  131.623  6.7768  0.71   -0.80  0.02  0.17   -10.10916      4.389230 
1 1 1 16  16 11 o 105.970 2.0918 100.870 9.6000  9.6000  102.989  6.2519  122.651  6.2519  0.53   0.09   -0.05 -0.02  -9.277306      4.183687 
1 1 1 16  16 12 o 133.329 2.3925 129.955 81.000  81.000  183.260  9.0199  173.716  9.0199  0.08   0.50   0.30  -0.10  3.579422       4.784956 
1 1 1 16  16 13 o 99.022  2.1817 96.562  53.500  53.500  101.127  6.1087  95.687   6.1087  0.15   0.20   0.04  -0.12  2.747124       4.363392 
1 1 1 16  16 14 f 86.513  2.1846 79.592  323.300 323.300 76.263   5.3451  73.972   5.3451  0.09   -0.06  -0.03 0.10   1.323936       4.369153 
1 1 1 16  16 15 o 76.987  2.2437 72.133  193.600 193.600 53.785   4.8679  65.525   4.8679  -0.76  -0.18  -0.15 -0.07  -7.624695      4.487462 
1 1 1 16  16 16 o 28.293  4.2170 22.679  0.0000  0.0000  8.0654   2.3862  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  16 17 o 96.247  2.3729 93.515  341.200 341.200 101.032  6.4428  85.474   6.4428  0.66   -0.23  -0.08 0.06   8.082344       4.745891 
1 1 1 16  16 18 o 150.071 3.4027 146.271 0.0000  0.0000  226.451  10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  16 19 o 67.425  3.6806 63.360  0.0000  0.0000  45.767   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  16 20 o 160.207 4.2598 156.149 0.0000  0.0000  259.046  13.649  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  16 21 o 145.815 5.2203 142.121 0.0000  0.0000  216.047  15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  16 22 o 70.633  4.0539 68.279  0.0000  0.0000  50.397   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  16 23 o 87.896  7.1671 84.641  0.0000  0.0000  79.890   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  16 24 o 63.041  11.395 58.737  0.0000  0.0000  44.240   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  16 25 o 89.731  8.0842 84.220  0.0000  0.0000  84.233   14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  16 26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  16 27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  16 28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  17 0  o 165.705 3.1839 161.410 150.600 150.600 334.116  14.699  224.065  14.699  -4.99  2.82   -0.32 0.52   33.20718       6.367812 
1 1 1 16  17 1  o 64.455  2.6181 56.405  223.500 223.500 40.995   4.7724  42.474   4.7724  -0.03  -0.03  -0.00 -0.03  -1.147652      5.236179 
1 1 1 16  17 2  o 120.539 2.1632 116.319 61.200  61.200  160.114  7.3495  132.053  7.3495  0.68   1.23   0.12  -0.18  11.64011       4.326484 
1 1 1 16  17 3  o 49.126  3.0854 45.216  337.300 337.300 31.832   4.1520  17.753   4.1520  1.06   -0.44  -0.09 0.09   14.32911       6.170756 
1 1 1 16  17 4  f 21.005  5.9672 13.832  0.0000  0.0000  4.5815   2.6248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  17 5  o 180.805 2.4940 176.211 277.900 277.900 365.805  12.695  292.883  12.695  0.14   -1.02  0.04  0.01   20.16602       4.987928 
1 1 1 16  17 6  o 104.056 2.4089 100.946 61.300  61.300  91.344   7.0154  127.614  7.0154  0.16   0.30   0.00  -0.01  -17.42823      4.817771 
1 1 1 16  17 7  o 196.875 2.6911 191.891 191.500 191.500 391.242  14.985  388.092  14.985  -0.05  -0.01  -0.07 -0.03  0.7999420      5.382255 
1 1 1 16  17 8  o 66.830  2.3277 63.358  6.2000  6.2000  41.568   4.3906  48.249   4.3906  0.76   0.08   -0.36 -0.08  -4.998802      4.655351 
1 1 1 16  17 9  o 64.418  2.3082 59.823  293.800 293.800 39.181   4.1997  44.240   4.1997  0.03   -0.08  0.00  0.01   -3.926525      4.616416 
1 1 1 16  17 10 o 124.761 3.1042 121.606 22.400  22.400  144.938  10.929  169.325  10.929  0.20   0.08   -0.01 -0.01  -9.773499      6.208398 
1 1 1 16  17 11 o 88.850  2.9852 85.566  227.200 227.200 68.675   7.4450  91.201   7.4450  -0.45  -0.49  0.00  -0.05  -12.67623      5.970423 
1 1 1 16  17 12 o 52.198  3.4467 46.970  171.100 171.100 22.287   5.0110  33.311   5.0110  -1.00  0.16   -0.17 0.06   -10.55995      6.893368 
1 1 1 16  17 13 o 62.030  2.2310 56.834  305.600 305.600 37.750   3.9134  39.563   3.9134  0.05   -0.08  0.02  0.05   -1.461815      4.461976 
1 1 1 16  17 14 o 130.829 2.2098 127.589 331.700 331.700 184.740  8.1608  159.685  8.1608  0.98   -0.53  -0.10 0.15   9.575523       4.419637 
1 1 1 16  17 15 f 36.129  4.2931 29.319  0.0000  0.0000  13.172   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  17 16 o 42.235  4.1244 34.667  0.0000  0.0000  17.992   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  17 17 o 69.314  7.5738 64.826  0.0000  0.0000  49.633   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  17 18 o 62.224  8.4750 57.305  0.0000  0.0000  40.422   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  17 19 o 109.396 6.3474 106.626 0.0000  0.0000  122.699  13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  17 20 o 91.607  6.7465 88.920  0.0000  0.0000  86.524   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  17 21 o 35.906  12.546 30.587  0.0000  0.0000  13.458   11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  17 22 o 27.111  11.885 16.566  0.0000  0.0000  -0.4772  12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  17 23 o 25.930  11.257 20.461  0.0000  0.0000  0.4295   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  17 24 o 75.686  8.6385 73.005  0.0000  0.0000  60.657   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  17 25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  18 0  o 80.065  2.1541 75.269  263.500 263.500 59.655   4.8679  69.248   4.8679  -0.08  -0.69  0.17  -0.04  -5.990440      4.308139 
1 1 1 16  18 1  o 100.445 2.0700 98.070  153.000 153.000 94.351   5.8701  108.429  5.8701  -1.28  0.65   -0.30 0.41   -7.008102      4.139912 
1 1 1 16  18 2  o 81.363  2.4678 75.448  18.800  18.800  66.575   5.6792  66.527   5.6792  0.00   0.00   -0.22 -0.17  0.2933502E-01  4.935635 
1 1 1 16  18 3  o 126.762 2.1926 123.415 310.100 310.100 189.369  7.7790  135.584  7.7790  2.20   -2.61  0.06  0.33   21.21496       4.385184 
1 1 1 16  18 4  o 209.390 2.8955 204.099 350.900 350.900 463.448  17.133  420.497  17.133  0.69   -0.11  -0.07 0.02   10.25639       5.790979 
1 1 1 16  18 5  o 70.347  2.4715 66.562  158.200 158.200 51.399   4.9156  48.154   4.9156  -0.17  0.07   -0.06 0.06   2.306580       4.942958 
1 1 1 16  18 6  o 119.047 2.2252 116.069 238.200 238.200 142.456  7.4927  142.313  7.4927  -0.00  -0.01  0.06  -0.12  0.6012726E-01  4.450457 
1 1 1 16  18 7  o 87.505  2.0242 84.664  164.200 164.200 95.066   4.9156  60.610   4.9156  -3.55  1.01   -0.36 0.22   19.68839       4.048439 
1 1 1 16  18 8  o 122.166 2.4724 119.070 230.800 230.800 152.001  8.5426  148.326  8.5426  -0.10  -0.13  0.03  -0.16  1.503998       4.944809 
1 1 1 16  18 9  o 112.649 2.1639 109.762 26.800  26.800  115.922  6.8723  139.593  6.8723  0.84   0.43   -0.06 -0.08  -10.50658      4.327873 
1 1 1 16  18 10 o 56.281  2.6686 51.460  237.900 237.900 31.259   4.2474  32.548   4.2474  -0.03  -0.05  0.02  -0.04  -1.144745      5.337243 
1 1 1 16  18 11 o 81.235  2.6391 76.233  157.100 157.100 64.141   6.0610  68.866   6.0610  -0.13  0.05   -0.02 0.03   -2.908051      5.278301 
1 1 1 16  18 12 o 104.190 4.0079 101.551 0.0000  0.0000  109.575  8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  18 13 o 46.326  6.6961 42.728  0.0000  0.0000  22.049   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  18 14 o 78.731  4.4856 75.393  0.0000  0.0000  62.757   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  18 15 o 66.353  7.2643 62.832  0.0000  0.0000  45.529   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  18 16 o 82.919  6.6188 80.592  0.0000  0.0000  70.823   10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  18 17 o 118.184 5.8351 115.191 0.0000  0.0000  142.886  13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  18 18 o 48.515  11.354 41.985  0.0000  0.0000  26.535   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  18 19 o 96.936  9.0834 92.927  0.0000  0.0000  99.934   17.610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  18 20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  18 21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  18 22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  19 0  o 72.088  2.2739 68.222  71.000  71.000  61.946   4.5815  43.429   4.5815  0.33   0.97   0.07  -0.05  12.84334       4.547877 
1 1 1 16  19 1  o 92.566  2.1885 90.223  326.200 326.200 99.839   5.6792  73.495   5.6792  1.64   -1.10  -0.09 0.23   14.22976       4.376963 
1 1 1 16  19 2  o 37.970  5.2161 31.973  0.0000  0.0000  14.651   3.9611  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  19 3  o 176.500 2.5139 172.117 240.600 240.600 345.475  12.504  283.815  12.504  -1.37  -2.42  0.19  -0.31  17.46729       5.027759 
1 1 1 16  19 4  o 28.934  8.4596 11.233  0.0000  0.0000  8.9244   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  19 5  o 112.366 3.9499 109.521 0.0000  0.0000  127.471  8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  19 6  o 70.646  4.3572 67.307  0.0000  0.0000  50.492   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  19 7  o 86.026  3.8556 82.109  0.0000  0.0000  74.688   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  19 8  o 41.226  6.2511 35.805  0.0000  0.0000  17.419   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  19 9  o 52.679  5.2091 46.778  0.0000  0.0000  28.253   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  19 10 o 16.839  7.5091 6.8337  0.0000  0.0000  -1.7658  5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  19 11 o 69.732  4.0037 64.483  0.0000  0.0000  49.156   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  19 12 o 119.369 3.9980 116.346 0.0000  0.0000  144.031  9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  19 13 o 96.143  9.5554 91.166  0.0000  0.0000  98.359   18.374  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  19 14 o 63.105  14.925 60.474  0.0000  0.0000  47.963   18.565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  19 15 o 116.145 9.8616 113.203 0.0000  0.0000  145.320  22.908  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  19 16 o 38.404  12.996 11.645  0.0000  0.0000  16.417   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  19 17 o 67.464  9.5499 64.281  0.0000  0.0000  48.822   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  19 18 o 35.019  14.050 29.499  0.0000  0.0000  10.308   14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  20 0  o 104.142 3.9639 101.506 0.0000  0.0000  109.622  8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  20 1  o 61.921  4.7785 55.977  0.0000  0.0000  38.943   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  20 2  o 90.925  4.2515 88.592  0.0000  0.0000  83.708   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  20 3  o 32.626  8.5863 29.450  0.0000  0.0000  11.597   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  20 4  o 65.425  4.3402 60.183  0.0000  0.0000  43.381   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  20 5  f 110.546 3.6696 106.685 0.0000  0.0000  123.414  8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  20 6  o 54.919  6.6043 51.141  0.0000  0.0000  31.164   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  20 7  o 68.782  5.5161 65.153  0.0000  0.0000  48.440   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  20 8  o 26.776  9.5301 21.253  0.0000  0.0000  6.9200   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  20 9  o 51.610  6.7041 48.095  0.0000  0.0000  27.585   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  20 10 o 144.426 4.6096 140.768 0.0000  0.0000  212.086  13.315  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  20 11 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  20 12 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  20 13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  21 0  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  21 1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 16  21 2  o 17.770  8.0386 9.4403  0.0000  0.0000  -2.6725  6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 16  21 3  o 59.328  5.9124 55.574  0.0000  0.0000  36.270   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  0  0  o 682.623 12.110 682.623 0.0000  0.0000  4676.10  165.221 4676.10  165.221 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  1  o 77.485  3.7137 11.660  0.0000  0.0000  60.466   5.7269  60.466   5.7269  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  2  o 394.613 8.6989 394.613 0.0000  0.0000  1561.58  68.579  1561.58  68.579  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  3  o 315.228 9.0929 315.228 0.0000  0.0000  997.672  57.221  997.672  57.221  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  4  o 233.856 6.7571 226.255 0.0000  0.0000  548.732  31.546  548.732  31.546  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  5  o 336.643 8.9594 336.643 0.0000  0.0000  1137.50  60.228  1137.50  60.228  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  6  o 147.933 5.0455 147.906 0.0000  0.0000  219.722  14.890  219.722  14.890  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  7  o 451.306 11.506 451.306 0.0000  0.0000  2046.55  103.704 2046.55  103.704 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  8  o 309.666 8.3201 309.666 0.0000  0.0000  962.451  51.447  962.451  51.447  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  9  o 627.157 12.849 627.157 0.0000  0.0000  3952.70  161.021 3952.70  161.021 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  10 o 76.933  5.7716 70.242  0.0000  0.0000  60.228   8.7812  60.228   8.7812  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  11 o 219.387 5.5659 219.386 0.0000  0.0000  482.634  24.387  482.634  24.387  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  12 o 284.094 6.5846 284.093 0.0000  0.0000  809.353  37.368  809.353  37.368  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  13 o 226.637 5.4715 226.637 0.0000  0.0000  514.990  24.769  514.990  24.769  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  14 o 13.011  8.1243 2.0036  0.0000  0.0000  1.1931   4.1997  1.1931   4.1997  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  15 o 218.791 5.6140 218.791 0.0000  0.0000  480.200  24.530  480.200  24.530  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  16 o 290.869 6.9327 290.869 0.0000  0.0000  849.059  40.279  849.059  40.279  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  17 o 249.079 6.3512 249.079 0.0000  0.0000  622.656  31.593  622.656  31.593  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  18 o 100.609 4.6943 100.596 0.0000  0.0000  101.986  9.4016  101.986  9.4016  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  19 o 76.213  3.5863 76.179  0.0000  0.0000  58.510   5.4405  58.510   5.4405  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  20 o 337.200 7.8716 337.200 0.0000  0.0000  1142.75  53.021  1142.75  53.021  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  21 o 86.880  4.9219 86.019  0.0000  0.0000  76.311   8.4949  76.311   8.4949  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  22 o 236.523 5.6467 236.523 0.0000  0.0000  561.521  26.678  561.521  26.678  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  23 o 144.010 4.9339 144.010 0.0000  0.0000  208.459  14.174  208.459  14.174  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  24 o 305.334 6.6498 305.334 0.0000  0.0000  936.537  40.565  936.537  40.565  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  25 o 169.077 5.4602 169.075 0.0000  0.0000  287.394  18.421  287.394  18.421  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  26 o 191.681 4.9620 191.681 0.0000  0.0000  368.812  18.994  368.812  18.994  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  27 o 190.487 5.3457 190.487 0.0000  0.0000  364.469  20.330  364.469  20.330  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  28 o 68.928  7.0205 68.152  0.0000  0.0000  49.156   9.4971  49.156   9.4971  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  29 o 171.506 5.6483 171.506 0.0000  0.0000  295.842  19.328  295.842  19.328  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  30 o 89.668  9.5595 89.646  0.0000  0.0000  83.756   16.799  83.756   16.799  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  0  32 o 130.419 10.507 130.419 0.0000  0.0000  175.481  27.060  175.481  27.060  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  33 o 99.285  11.817 99.285  0.0000  0.0000  104.468  22.908  104.468  22.908  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  34 o 95.973  13.988 95.167  0.0000  0.0000  98.216   25.866  98.216   25.866  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  35 o 141.297 11.130 141.297 0.0000  0.0000  207.695  31.068  207.695  31.068  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  36 o 68.248  23.477 68.243  0.0000  0.0000  64.905   28.778  64.905   28.778  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  37 o 40.874  22.333 38.351  0.0000  0.0000  27.441   25.628  27.441   25.628  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  38 f 45.342  18.903 45.020  0.0000  0.0000  30.782   17.038  30.782   17.038  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 17  0  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  0  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  0  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  0  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  0  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  1  0  o 396.674 4.3047 386.646 291.100 291.100 1582.10  48.297  1569.07  48.297  0.03   -0.09  0.08  0.07   1.642242       8.609383 
1 1 1 17  1  1  f 241.163 2.8879 232.447 121.900 121.900 541.716  19.662  623.610  19.662  -2.02  3.24   0.49  1.00   -16.97908      5.775863 
1 1 1 17  1  2  o 230.817 2.7416 203.709 89.000  89.000  523.295  17.897  542.909  17.897  0.02   0.96   1.07  -0.04  -4.248947      5.483296 
1 1 1 17  1  3  o 233.798 3.3840 226.552 70.900  70.900  508.834  22.335  586.720  22.335  1.18   3.41   0.92  -0.72  -16.65663      6.767907 
1 1 1 17  1  4  o 280.665 3.9205 267.446 273.000 273.000 807.492  31.116  770.076  31.116  0.03   -0.52  0.18  0.02   6.665527       7.841029 
1 1 1 17  1  5  o 131.590 2.5519 99.868  206.800 206.800 175.911  9.4971  170.614  9.4971  -0.11  -0.06  -0.04 -0.06  2.012817       5.103748 
1 1 1 17  1  6  o 340.388 4.4914 331.911 103.500 103.500 1177.02  43.238  1144.33  43.238  -0.09  0.37   0.19  0.10   4.802032       8.982755 
1 1 1 17  1  7  o 262.209 3.5814 254.052 262.300 262.300 653.438  26.535  724.070  26.535  -0.24  -1.80  0.47  -0.13  -13.46857      7.162742 
1 1 1 17  1  8  o 386.548 4.9853 377.142 126.000 126.000 1519.58  54.501  1475.48  54.501  -0.42  0.57   0.18  0.56   5.703979       9.970573 
1 1 1 17  1  9  o 580.415 7.5022 565.641 277.100 277.100 3297.07  123.128 3476.08  123.128 0.08   -0.62  0.11  0.03   -15.42114      15.00440 
1 1 1 17  1  10 o 584.596 6.0964 569.808 312.900 312.900 3375.09  100.793 3485.58  100.793 0.18   -0.19  0.00  0.03   -9.449341      12.19279 
1 1 1 17  1  11 o 339.696 3.7800 331.110 91.800  91.800  1146.62  36.318  1164.85  36.318  -0.00  0.07   0.01  0.00   -2.683350      7.560086 
1 1 1 17  1  12 o 157.327 2.2008 150.446 156.400 156.400 217.622  9.7357  279.615  9.7357  -7.21  3.15   -1.34 1.45   -19.70216      4.401553 
1 1 1 17  1  13 o 421.693 4.6144 410.886 301.000 301.000 1824.73  55.026  1741.36  55.026  0.46   -0.77  0.11  0.21   9.885651       9.228805 
1 1 1 17  1  14 o 113.237 2.1894 105.521 153.300 153.300 112.152  6.9677  145.558  6.9677  -4.50  2.26   -0.85 1.15   -14.75088      4.378783 
1 1 1 17  1  15 o 245.791 2.9931 239.634 89.300  89.300  600.607  20.808  609.293  20.808  0.00   0.14   0.10  -0.00  -1.766922      5.986210 
1 1 1 17  1  16 o 277.873 3.2156 270.830 357.300 357.300 733.137  25.246  814.698  25.246  2.85   -0.13  -0.67 0.06   -14.67584      6.431106 
1 1 1 17  1  17 o 322.388 3.7170 314.150 345.400 345.400 1013.85  33.884  1070.07  33.884  0.64   -0.17  -0.11 0.06   -8.719147      7.433973 
1 1 1 17  1  18 o 252.529 3.0337 247.077 344.200 344.200 590.204  21.619  689.422  21.619  6.85   -1.93  -1.87 1.15   -19.64496      6.067303 
1 1 1 17  1  19 o 70.515  2.2284 57.957  253.700 253.700 46.817   4.4383  52.831   4.4383  -0.10  -0.34  0.07  -0.05  -4.263763      4.456732 
1 1 1 17  1  20 o 189.772 2.4541 183.316 281.700 281.700 355.926  13.172  365.328  13.172  0.04   -0.21  0.09  0.04   -2.477081      4.908255 
1 1 1 17  1  21 o 229.005 2.8757 223.140 184.400 184.400 502.248  18.612  549.161  18.612  -1.25  -0.10  -0.25 -0.04  -10.24274      5.751330 
1 1 1 17  1  22 o 167.247 2.3915 162.124 172.800 172.800 273.745  11.311  286.583  11.311  -1.08  0.14   -1.10 0.28   -3.837967      4.782973 
1 1 1 17  1  23 o 158.630 2.3295 154.595 306.600 306.600 253.701  10.452  250.313  10.452  0.03   -0.04  0.01  0.03   1.068008       4.658956 
1 1 1 17  1  24 o 127.032 2.3127 123.105 154.600 154.600 154.912  8.3040  168.466  8.3040  -0.84  0.40   -0.26 0.32   -5.334747      4.625374 
1 1 1 17  1  25 o 150.553 2.3549 146.643 167.000 167.000 235.900  10.022  218.338  10.022  -0.58  0.13   -0.13 0.06   5.832657       4.709748 
1 1 1 17  1  26 o 206.205 3.0527 200.973 173.800 173.800 436.007  17.801  416.822  17.801  -0.18  0.02   -0.03 0.01   4.651932       6.105417 
1 1 1 17  1  27 o 27.424  9.1340 22.473  0.0000  0.0000  7.2063   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  1  28 o 169.623 2.6276 165.304 144.600 144.600 299.564  12.599  277.372  12.599  -0.46  0.33   -0.04 0.11   6.541458       5.255126 
1 1 1 17  1  29 o 82.939  2.7742 72.829  307.900 307.900 63.282   6.4905  74.879   6.4905  0.23   -0.30  0.01  0.05   -6.991257      5.548306 
1 1 1 17  1  30 o 97.188  7.2430 92.357  0.0000  0.0000  95.353   14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  1  31 o 39.091  13.048 27.868  0.0000  0.0000  15.081   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  1  32 o 193.686 6.5173 188.781 0.0000  0.0000  378.834  25.246  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  1  33 o 95.323  8.2608 90.617  0.0000  0.0000  92.537   15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  1  34 o 36.228  14.766 28.317  0.0000  0.0000  6.8245   16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  1  35 o 55.392  14.916 49.472  0.0000  0.0000  34.314   16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  1  36 o 37.952  15.422 29.065  0.0000  0.0000  8.9244   18.374  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  1  37 o 115.298 7.7196 112.378 0.0000  0.0000  136.634  17.801  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  1  38 o 102.542 10.425 99.097  0.0000  0.0000  110.863  21.380  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  1  39 o 60.641  18.262 57.317  0.0000  0.0000  45.815   23.957  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  1  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  1  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  1  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  1  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  2  0  o 312.552 3.4497 304.591 338.400 338.400 984.834  30.496  970.708  30.496  0.08   -0.03  -0.03 0.03   2.259827       6.899372 
1 1 1 17  2  1  o 449.892 4.8758 438.532 244.600 244.600 2048.60  62.041  2006.84  62.041  -0.16  -0.34  0.16  -0.19  4.640930       9.751578 
1 1 1 17  2  2  o 383.070 5.0435 372.723 103.100 103.100 1481.64  54.644  1459.02  54.644  -0.04  0.17   0.12  0.06   2.952637       10.08693 
1 1 1 17  2  3  o 195.948 2.9042 188.513 26.300  26.300  366.664  16.083  402.171  16.083  1.88   0.93   -0.72 -0.94  -9.060257      5.808448 
1 1 1 17  2  4  o 120.279 2.6424 110.625 111.200 111.200 155.294  8.9721  134.582  8.9721  -0.13  0.33   0.03  0.02   8.610100       5.284765 
1 1 1 17  2  5  o 121.490 2.6820 111.913 344.700 344.700 129.953  9.1630  166.557  9.1630  3.05   -0.83  -0.79 0.47   -15.06477      5.363999 
1 1 1 17  2  6  o 172.868 2.5806 161.272 50.500  50.500  318.129  12.599  280.474  12.599  0.74   0.90   0.05  -0.23  10.89107       5.161296 
1 1 1 17  2  7  o 350.035 4.5556 341.112 103.100 103.100 1245.12  45.099  1209.95  45.099  -0.13  0.56   0.40  0.20   5.024170       9.111211 
1 1 1 17  2  8  o 252.324 3.6496 237.980 224.200 224.200 579.418  25.962  698.203  25.962  -2.83  -2.75  -0.02 -0.75  -23.53825      7.299294 
1 1 1 17  2  9  o 376.297 5.2348 366.627 7.5000  7.5000  1502.16  55.646  1339.57  55.646  1.75   0.23   -0.22 -0.06  21.60477       10.46953 
1 1 1 17  2  10 o 164.486 2.3389 153.982 186.400 186.400 268.973  10.881  272.457  10.881  -0.24  -0.03  -0.64 -0.15  -1.059036      4.677732 
1 1 1 17  2  11 o 291.314 3.3026 285.392 128.600 128.600 824.195  27.203  875.498  27.203  -1.52  1.90   0.31  1.37   -8.805511      6.605186 
1 1 1 17  2  12 o 552.981 5.8167 539.110 69.600  69.600  3006.90  90.962  3132.99  90.962  0.32   0.86   0.20  -0.17  -11.40070      11.63335 
1 1 1 17  2  13 f 133.643 2.1631 123.470 255.600 255.600 191.755  8.1608  166.128  8.1608  -0.26  -1.00  0.12  -0.07  9.588196       4.326256 
1 1 1 17  2  14 o 105.319 2.0765 101.929 24.200  24.200  91.678   6.1087  132.148  6.1087  8.97   4.04   -2.05 -2.32  -19.21298      4.152901 
1 1 1 17  2  15 o 130.797 2.2316 125.571 124.500 124.500 202.541  8.1608  142.504  8.1608  -4.77  6.95   0.61  1.57   22.95036       4.463142 
1 1 1 17  2  16 o 365.296 4.0779 355.843 5.9000  5.9000  1270.65  42.093  1407.00  42.093  3.46   0.36   -0.82 -0.17  -18.66263      8.155892 
1 1 1 17  2  17 o 179.031 2.4353 174.003 92.100  92.100  341.609  12.313  300.757  12.313  -0.08  2.23   0.51  0.04   11.40912       4.870514 
1 1 1 17  2  18 f 162.758 2.4078 158.128 200.900 200.900 250.885  11.072  279.949  11.072  -0.84  -0.32  -0.10 -0.09  -8.928589      4.815692 
1 1 1 17  2  19 o 141.147 2.2358 136.102 154.300 154.300 175.959  8.8767  224.399  8.8767  -4.40  2.12   -0.63 0.79   -17.15938      4.471689 
1 1 1 17  2  20 f 88.150  2.6441 80.381  201.400 201.400 59.798   6.4428  98.216   6.4428  -6.98  -2.74  -1.26 -1.17  -21.79115      5.288246 
1 1 1 17  2  21 o 42.231  3.9812 21.726  321.900 321.900 24.482   4.4383  12.742   4.4383  1.25   -0.98  -0.07 0.29   14.37869       7.962462 
1 1 1 17  2  22 o 183.036 2.5243 178.037 45.000  45.000  366.521  13.029  306.007  13.029  2.74   2.74   -0.00 -0.81  16.53072       5.048687 
1 1 1 17  2  23 o 117.848 2.3658 111.016 349.300 349.300 120.121  7.8267  159.446  7.8267  2.24   -0.42  -0.24 0.09   -16.68456      4.731657 
1 1 1 17  2  24 o 243.814 2.9274 237.590 178.900 178.900 598.078  20.187  593.831  20.187  -0.07  0.00   -0.11 0.00   0.8710175      5.854723 
1 1 1 17  2  25 o 153.076 2.6344 149.452 1.3000  1.3000  234.039  11.406  235.566  11.406  0.11   0.00   -0.81 -0.04  -0.4988251     5.268839 
1 1 1 17  2  26 o 103.000 2.5956 96.953  44.900  44.900  97.309   7.5404  115.683  7.5404  1.36   1.36   -0.00 -0.70  -8.919342      5.191177 
1 1 1 17  2  27 o 62.765  3.2285 57.246  218.700 218.700 45.911   5.6792  33.598   5.6792  -0.76  -0.61  -0.04 -0.18  9.808609       6.457002 
1 1 1 17  2  28 o 102.499 2.5428 98.730  240.200 240.200 114.967  7.3495  96.021   7.3495  -0.38  -0.66  0.05  -0.09  9.242218       5.085647 
1 1 1 17  2  29 o 163.161 3.0854 159.006 348.500 348.500 282.240  14.222  252.317  14.222  0.72   -0.15  -0.12 0.05   9.169800       6.170753 
1 1 1 17  2  30 o 129.936 4.4674 126.633 218.300 218.300 167.750  16.417  172.379  16.417  -0.07  -0.05  -0.02 -0.07  -1.781357      8.934740 
1 1 1 17  2  31 o 80.851  9.0312 75.819  0.0000  0.0000  66.480   14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  2  32 o 85.784  7.1766 81.673  0.0000  0.0000  74.497   12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  2  33 o 137.491 6.9074 134.012 0.0000  0.0000  191.517  18.994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  2  34 o 95.984  6.6875 90.269  0.0000  0.0000  93.444   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  2  35 o 51.603  16.085 43.060  0.0000  0.0000  29.541   18.374  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  2  36 o 66.457  12.809 61.435  0.0000  0.0000  48.535   16.417  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  2  37 o 63.958  9.6630 57.633  0.0000  0.0000  42.761   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  2  38 o 39.260  14.497 33.517  0.0000  0.0000  14.890   15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  2  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  2  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  2  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  2  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  2  43 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  3  0  o 517.064 5.3837 504.066 0.1000  0.1000  2584.54  78.697  2776.97  78.697  1.36   0.00   -0.23 -0.00  -18.60727      10.76737 
1 1 1 17  3  1  o 253.162 3.8729 240.321 42.000  42.000  629.003  27.728  654.536  27.728  0.29   0.26   -0.02 -0.18  -5.042679      7.745766 
1 1 1 17  3  2  o 360.821 4.6578 351.985 167.800 167.800 1318.09  47.533  1290.56  47.533  -0.33  0.07   -0.26 0.12   3.815857       9.315557 
1 1 1 17  3  3  o 207.202 3.2505 197.623 190.300 190.300 443.786  19.042  415.868  19.042  -1.11  -0.20  -0.64 -0.24  6.737045       6.500908 
1 1 1 17  3  4  o 58.816  2.0101 47.570  54.100  54.100  41.949   3.2930  27.966   3.2930  1.29   1.78   0.19  -0.57  11.88726       4.020152 
1 1 1 17  3  5  o 253.352 3.4367 239.314 51.800  51.800  650.288  24.626  634.826  24.626  0.19   0.24   0.06  -0.25  3.051605       6.873401 
1 1 1 17  3  6  o 266.135 3.6165 259.314 213.000 213.000 610.677  27.012  814.841  27.012  -7.07  -4.58  -0.53 -1.18  -38.35715      7.233076 
1 1 1 17  3  7  o 63.736  2.9893 35.008  201.300 201.300 34.886   5.3451  46.865   5.3451  -2.02  -0.79  -0.88 -0.81  -9.397190      5.978618 
1 1 1 17  3  8  o 237.019 3.5677 229.444 330.700 330.700 579.036  23.910  546.154  23.910  0.24   -0.13  -0.02 0.03   6.936569       7.135380 
1 1 1 17  3  9  o 317.569 4.4207 309.593 89.300  89.300  1001.92  39.706  1019.29  39.706  0.00   0.14   0.07  -0.00  -2.735107      8.841385 
1 1 1 17  3  10 f 255.061 2.9973 247.826 227.600 227.600 704.455  21.571  600.035  21.571  -4.48  -4.90  0.16  -1.73  20.46970       5.994691 
1 1 1 17  3  11 o 45.295  3.1049 31.960  207.300 207.300 26.582   3.8657  15.272   3.8657  -3.63  -1.87  -1.07 -1.50  12.48554       6.209753 
1 1 1 17  3  12 o 364.768 4.0492 355.823 60.300  60.300  1288.79  41.759  1378.60  41.759  0.83   1.45   0.22  -0.38  -12.31146      8.098407 
1 1 1 17  3  13 o 229.634 2.7792 222.451 185.200 185.200 578.177  17.992  479.913  17.992  -5.00  -0.46  -0.82 -0.15  21.39577       5.558302 
1 1 1 17  3  14 o 126.906 2.5269 119.324 205.800 205.800 156.917  9.0676  165.555  9.0676  -0.43  -0.21  -0.17 -0.22  -3.403320      5.053710 
1 1 1 17  3  15 o 116.907 2.0941 110.543 52.800  52.800  142.456  6.9200  131.193  6.9200  0.46   0.61   0.08  -0.29  4.817009       4.188183 
1 1 1 17  3  16 o 76.030  2.4481 70.070  61.100  61.100  72.397   5.1542  44.956   5.1542  2.07   3.75   0.41  -0.64  18.04631       4.896172 
1 1 1 17  3  17 o 172.393 2.4510 167.832 195.200 195.200 278.040  11.931  317.699  11.931  -3.51  -0.96  -1.16 -0.68  -11.50241      4.901946 
1 1 1 17  3  18 o 155.770 2.2639 150.318 79.800  79.800  243.584  9.9743  242.247  9.9743  0.02   0.09   0.48  -0.18  0.4289398      4.527796 
1 1 1 17  3  19 o 202.949 2.6196 198.124 359.500 359.500 423.456  15.033  401.694  15.033  1.24   -0.01  -0.77 0.01   5.361481       5.239142 
1 1 1 17  3  20 o 147.450 2.2315 142.285 257.200 257.200 215.379  9.3062  219.960  9.3062  -0.02  -0.08  0.04  -0.02  -1.553574      4.463047 
1 1 1 17  3  21 o 56.711  2.6861 50.155  51.700  51.700  26.248   4.2474  38.800   4.2474  0.73   0.93   0.04  -0.17  -11.06621      5.372290 
1 1 1 17  3  22 o 201.709 2.7156 196.499 237.100 237.100 437.725  15.463  378.691  15.463  -1.18  -1.83  0.14  -0.32  14.63362       5.431247 
1 1 1 17  3  23 f 317.055 4.1753 308.559 204.200 204.200 1054.56  37.416  966.651  37.416  -2.41  -1.08  -0.62 -0.70  13.86319       8.350562 
1 1 1 17  3  24 o 187.949 2.4729 182.903 233.800 233.800 377.688  13.124  330.871  13.124  -1.96  -2.68  0.31  -0.98  12.45479       4.945722 
1 1 1 17  3  25 o 154.405 2.4588 149.919 13.600  13.600  236.425  10.738  241.245  10.738  0.22   0.05   -0.27 -0.14  -1.560867      4.917688 
1 1 1 17  3  26 o 121.574 2.2206 116.821 270.000 270.000 148.040  7.6359  147.992  7.6359  0.00   -0.00  0.08  0.00   0.1963043E-01  4.441225 
1 1 1 17  3  27 o 124.843 2.6061 121.709 216.000 216.000 126.803  9.0676  188.606  9.0676  -5.03  -3.65  -0.29 -0.91  -24.75222      5.212258 
1 1 1 17  3  28 o 30.839  8.4284 20.254  0.0000  0.0000  9.9266   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  3  29 o 170.748 4.1130 166.118 38.400  38.400  304.241  19.853  282.622  19.853  0.76   0.60   -0.15 -0.63  6.330673       8.225917 
1 1 1 17  3  30 o 137.542 4.0967 134.151 222.100 222.100 174.288  15.892  207.170  15.892  -0.70  -0.64  -0.02 -0.17  -11.95345      8.193382 
1 1 1 17  3  31 o 50.039  15.153 42.301  0.0000  0.0000  26.630   16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  3  32 o 61.523  13.145 54.051  0.0000  0.0000  40.900   15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  3  33 o 41.944  13.977 30.012  0.0000  0.0000  17.897   13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  3  34 o 117.828 7.9589 114.182 0.0000  0.0000  141.836  18.756  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  3  35 o 26.726  11.868 11.647  0.0000  0.0000  -3.3884  12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  3  36 o 50.072  16.656 36.996  0.0000  0.0000  27.775   19.519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  3  37 o 70.400  9.1517 65.897  0.0000  0.0000  51.637   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  3  38 o 36.315  14.805 32.344  0.0000  0.0000  8.7335   16.990  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  3  39 o 73.685  13.628 70.877  0.0000  0.0000  61.898   19.328  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  3  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  3  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  3  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  4  0  o 360.721 3.9679 351.475 125.000 125.000 1342.19  40.470  1264.35  40.470  -0.50  0.72   0.07  0.18   10.78925       7.935835 
1 1 1 17  4  1  o 126.458 2.6183 79.835  319.800 319.800 151.142  9.3539  169.134  9.3539  0.29   -0.25  -0.01 0.06   -7.113808      5.236583 
1 1 1 17  4  2  o 233.438 3.3201 226.004 250.100 250.100 521.529  21.905  569.921  21.905  -0.55  -1.51  0.45  -0.38  -10.36510      6.640267 
1 1 1 17  4  3  o 139.869 2.5101 131.984 95.600  95.600  201.825  9.9266  189.751  9.9266  -0.04  0.44   0.21  0.04   4.316254       5.020186 
1 1 1 17  4  4  o 387.043 4.8361 377.703 352.500 352.500 1544.35  52.926  1458.54  52.926  1.21   -0.16  -0.43 0.12   11.08505       9.672278 
1 1 1 17  4  5  o 268.858 3.6338 262.225 285.400 285.400 718.200  27.632  729.272  27.632  0.06   -0.20  0.24  0.14   -2.059052      7.267542 
1 1 1 17  4  6  o 183.042 2.7798 175.846 118.600 118.600 286.679  14.269  387.710  14.269  -3.40  6.24   0.55  0.85   -27.59807      5.559680 
1 1 1 17  4  7  o 162.282 2.4854 147.911 342.400 342.400 257.853  11.406  269.259  11.406  0.86   -0.27  -0.74 0.52   -3.514267      4.970791 
1 1 1 17  4  8  o 295.672 5.3190 286.310 57.100  57.100  864.665  44.479  889.243  44.479  0.22   0.33   0.13  -0.30  -4.156281      10.63803 
1 1 1 17  4  9  o 174.723 2.7648 168.365 228.300 228.300 340.034  13.601  272.886  13.601  -3.60  -4.03  0.14  -1.19  19.21548       5.529527 
1 1 1 17  4  10 o 248.925 3.5591 242.597 217.500 217.500 632.296  25.055  608.912  25.055  -0.38  -0.29  -0.05 -0.20  4.697159       7.118228 
1 1 1 17  4  11 o 278.323 3.2516 271.087 109.800 109.800 713.332  25.532  840.707  25.532  -1.94  5.39   0.87  0.72   -22.88269      6.503222 
1 1 1 17  4  12 o 256.929 3.1326 250.274 70.500  70.500  662.744  22.764  659.404  22.764  0.02   0.05   0.11  -0.09  0.6501465      6.265101 
1 1 1 17  4  13 o 199.339 2.5397 193.452 17.600  17.600  405.225  14.317  390.335  14.317  1.11   0.35   -1.10 -0.78  3.734833       5.079371 
1 1 1 17  4  14 f 157.731 2.4827 152.623 265.200 265.200 241.150  11.072  257.042  11.072  -0.12  -1.46  1.15  -0.19  -5.037720      4.965453 
1 1 1 17  4  15 o 251.949 2.9978 244.796 242.600 242.600 597.171  21.333  675.534  21.333  -2.66  -5.15  1.32  -1.87  -15.55135      5.995662 
1 1 1 17  4  16 f 100.843 2.0419 94.496  289.900 289.900 98.932   5.8223  104.659  5.8223  0.21   -0.58  0.43  0.36   -2.839500      4.083793 
1 1 1 17  4  17 o 233.566 2.8833 227.628 67.100  67.100  562.524  19.042  530.740  19.042  0.18   0.43   0.05  -0.05  6.804138       5.766666 
1 1 1 17  4  18 o 416.948 4.6704 406.365 65.800  65.800  1721.45  55.074  1772.28  55.074  0.19   0.42   0.11  -0.12  -6.095001      9.340747 
1 1 1 17  4  19 o 93.086  2.3311 87.402  72.600  72.600  67.720   6.0132  108.143  6.0132  2.62   8.35   1.83  -1.28  -21.71227      4.662175 
1 1 1 17  4  20 o 60.864  2.4823 45.967  80.500  80.500  32.548   4.2474  41.949   4.2474  0.29   1.72   0.70  -0.24  -7.723511      4.964521 
1 1 1 17  4  21 o 309.672 3.5985 301.406 233.900 233.900 1036.71  31.450  890.627  31.450  -3.30  -4.52  0.37  -1.14  23.58679       7.196991 
1 1 1 17  4  22 o 77.586  2.5423 64.833  284.700 284.700 69.248   5.5360  51.972   5.5360  0.12   -0.44  0.02  0.01   11.13358       5.084590 
1 1 1 17  4  23 o 140.714 2.4017 136.931 313.600 313.600 186.219  9.5448  210.845  9.5448  1.09   -1.14  0.02  0.46   -8.750259      4.803372 
1 1 1 17  4  24 o 152.201 2.4279 148.500 217.200 217.200 229.935  10.452  234.182  10.452  -0.18  -0.14  -0.10 -0.37  -1.395340      4.855818 
1 1 1 17  4  25 f 121.131 2.4728 117.175 73.800  73.800  187.937  8.2563  111.054  8.2563  2.71   9.35   1.15  -0.73  31.73560       4.945657 
1 1 1 17  4  26 o 219.858 2.9168 214.417 29.200  29.200  494.755  18.135  474.521  18.135  0.65   0.36   -0.23 -0.38  4.601822       5.833584 
1 1 1 17  4  27 o 31.563  9.1478 15.786  0.0000  0.0000  10.308   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  4  28 o 85.725  3.0160 82.185  272.700 272.700 69.152   7.3018  78.411   7.3018  0.01   -0.21  0.03  0.00   -5.400124      6.031906 
1 1 1 17  4  29 o 30.819  12.229 24.633  0.0000  0.0000  5.4883   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  4  30 o 181.183 4.2932 176.474 8.6000  8.6000  329.917  22.001  331.587  22.001  0.04   0.01   -0.21 -0.07  -0.4609528     8.586330 
1 1 1 17  4  31 o 41.874  13.658 23.801  0.0000  0.0000  17.849   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  4  32 o 104.337 7.6387 100.284 0.0000  0.0000  110.577  15.940  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  4  33 o 37.881  13.018 21.817  0.0000  0.0000  14.079   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  4  34 o 87.211  9.4397 83.429  0.0000  0.0000  78.506   16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  4  35 o 29.980  12.899 21.049  0.0000  0.0000  0.6204   13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  4  36 o 46.369  15.962 38.107  0.0000  0.0000  23.098   17.944  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  4  37 o 107.631 7.1166 104.907 0.0000  0.0000  118.738  15.319  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  4  38 o 149.274 7.0975 145.496 0.0000  0.0000  229.648  21.189  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  4  39 o 83.739  10.116 80.270  0.0000  0.0000  74.927   16.942  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  4  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  4  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  4  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  5  0  o 392.153 5.3012 381.727 118.300 118.300 1560.20  58.796  1523.78  58.796  -0.22  0.40   0.22  0.34   4.642792       10.60230 
1 1 1 17  5  1  o 241.325 3.6917 227.324 171.000 171.000 584.572  25.198  581.709  25.198  -0.06  0.01   -0.18 0.06   0.5932770      7.383375 
1 1 1 17  5  2  o 120.174 2.1482 81.746  314.600 314.600 143.984  7.3018  144.986  7.3018  0.06   -0.06  0.01  0.52   -0.4169693     4.296394 
1 1 1 17  5  3  o 280.048 3.9291 272.723 16.800  16.800  699.206  30.973  876.787  30.973  7.49   2.27   -1.16 -0.78  -31.70557      7.858216 
1 1 1 17  5  4  o 166.274 2.8172 156.394 149.600 149.600 255.849  13.220  298.371  13.220  -0.87  0.51   -0.05 0.08   -12.78676      5.634312 
1 1 1 17  5  5  o 186.801 3.1173 176.661 227.700 227.700 359.649  16.465  339.127  16.465  -0.48  -0.53  0.03  -0.29  5.492844       6.234530 
1 1 1 17  5  6  o 103.773 2.2541 93.740  138.600 138.600 89.483   6.5382  127.710  6.5382  -3.26  2.88   -0.09 0.70   -18.41848      4.508104 
1 1 1 17  5  7  o 47.047  3.1938 31.175  161.900 161.900 21.285   4.2474  23.051   4.2474  -0.32  0.11   -0.47 0.34   -1.876640      6.387666 
1 1 1 17  5  8  o 235.009 3.3755 226.391 267.200 267.200 569.157  22.430  537.135  22.430  -0.04  -0.93  0.35  -0.03  6.813095       6.751062 
1 1 1 17  5  9  o 296.441 4.0437 288.751 8.2000  8.2000  916.255  33.884  845.718  33.884  1.24   0.18   -0.25 -0.07  11.89716       8.087325 
1 1 1 17  5  10 o 196.904 2.8321 190.613 204.500 204.500 413.195  15.749  363.896  15.749  -0.92  -0.42  -0.07 -0.08  12.51855       5.664237 
1 1 1 17  5  11 o 66.356  2.7334 37.920  92.900  92.900  49.108   5.1065  39.325   5.1065  -0.09  1.73   0.82  0.08   7.371883       5.466816 
1 1 1 17  5  12 o 310.015 4.0827 301.876 250.700 250.700 942.264  35.793  985.073  35.793  -0.29  -0.83  0.30  -0.24  -6.904266      8.165490 
1 1 1 17  5  13 o 207.447 2.6889 201.996 107.800 107.800 461.110  15.749  401.598  15.749  -1.34  4.19   1.13  0.81   14.34392       5.377854 
1 1 1 17  5  14 o 94.838  1.9928 90.264  56.600  56.600  91.153   5.3451  88.862   5.3451  0.14   0.21   0.19  -0.45  1.207733       3.985537 
1 1 1 17  5  15 o 264.615 3.0867 257.837 207.300 207.300 716.625  23.098  686.606  23.098  -0.47  -0.24  -0.09 -0.12  5.672089       6.173454 
1 1 1 17  5  16 o 409.790 4.4966 399.294 61.400  61.400  1663.76  52.115  1709.86  52.115  0.28   0.52   0.17  -0.26  -5.625031      8.993210 
1 1 1 17  5  17 o 160.296 2.3223 155.306 84.400  84.400  235.423  10.499  280.045  10.499  0.58   5.95   2.34  -0.46  -13.91866      4.644636 
1 1 1 17  5  18 o 224.493 2.7744 218.873 59.600  59.600  460.346  17.562  551.404  17.562  2.34   3.98   0.41  -0.73  -20.28075      5.548781 
1 1 1 17  5  19 o 267.175 3.0886 260.079 103.400 103.400 702.928  23.337  728.174  23.337  -0.20  0.85   0.55  0.28   -4.724640      6.177135 
1 1 1 17  5  20 o 294.741 3.3730 287.275 238.500 238.500 844.955  28.109  898.167  28.109  -0.41  -0.67  0.07  -0.13  -9.027008      6.746066 
1 1 1 17  5  21 o 135.880 2.2104 130.920 76.400  76.400  186.840  8.4949  182.926  8.4949  0.06   0.25   0.38  -0.20  1.440018       4.420855 
1 1 1 17  5  22 o 177.815 2.5409 173.350 64.600  64.600  360.269  12.695  276.084  12.695  3.05   6.42   0.84  -1.03  23.67210       5.081867 
1 1 1 17  5  23 o 216.136 2.7880 211.110 100.600 100.600 483.302  17.038  453.379  17.038  -0.29  1.56   0.79  0.31   6.922256       5.576097 
1 1 1 17  5  24 o 169.920 2.5230 165.683 92.200  92.200  297.798  12.122  280.856  12.122  -0.02  0.45   0.12  0.01   4.985291       5.046052 
1 1 1 17  5  25 o 99.361  2.5649 92.967  96.800  96.800  101.461  7.2063  96.403   7.2063  -0.02  0.16   0.06  0.01   2.545647       5.129699 
1 1 1 17  5  26 o 94.789  2.8555 87.875  235.400 235.400 109.049  7.5404  72.922   7.5404  -1.62  -2.35  0.13  -0.35  19.05655       5.711028 
1 1 1 17  5  27 o 144.546 2.4300 140.998 140.700 140.700 199.773  9.9266  219.101  9.9266  -0.62  0.51   -0.05 0.23   -6.685837      4.859912 
1 1 1 17  5  28 o 130.949 2.5603 127.189 70.600  70.600  155.676  9.4494  188.892  9.4494  0.69   1.94   0.35  -0.28  -12.68282      5.120530 
1 1 1 17  5  29 o 31.488  11.941 14.649  0.0000  0.0000  7.4450   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  5  30 o 119.073 6.8737 115.213 0.0000  0.0000  143.268  16.369  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  5  31 o 144.495 6.7212 140.836 0.0000  0.0000  211.227  19.424  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  5  32 o 34.222  14.081 24.469  0.0000  0.0000  5.1065   15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  5  33 o 117.808 6.6234 114.646 0.0000  0.0000  140.882  15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  5  34 o 38.585  15.097 34.233  0.0000  0.0000  11.502   16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  5  35 o 66.291  12.230 63.554  0.0000  0.0000  48.010   15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  5  36 o 29.997  12.165 23.273  0.0000  0.0000  5.1065   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  5  37 o 127.433 6.4602 124.207 0.0000  0.0000  166.175  16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  5  38 f 67.798  12.683 65.260  0.0000  0.0000  51.733   16.560  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  5  39 o 32.217  14.148 25.040  0.0000  0.0000  0.4295   17.515  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  5  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  5  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  6  0  o 545.797 6.7149 532.098 328.600 328.600 2886.35  103.609 3103.02  103.609 2.17   -1.32  -0.39 0.77   -19.84869      13.42971 
1 1 1 17  6  1  o 281.144 4.0871 272.356 8.2000  8.2000  786.254  32.500  797.517  32.500  0.27   0.04   -0.44 -0.13  -2.003052      8.174265 
1 1 1 17  6  2  o 229.559 3.2863 223.839 128.700 128.700 540.714  21.333  514.656  21.333  -0.27  0.34   0.02  0.10   5.675522       6.572559 
1 1 1 17  6  3  o 303.796 4.2332 296.244 162.300 162.300 901.460  36.366  948.373  36.366  -0.70  0.22   -0.19 0.13   -7.721069      8.466430 
1 1 1 17  6  4  o 358.193 4.6795 349.740 139.900 139.900 1185.28  47.295  1391.30  47.295  -4.98  4.19   -0.26 1.49   -28.75891      9.358997 
1 1 1 17  6  5  o 143.400 3.4980 131.316 19.100  19.100  228.598  14.126  184.454  14.126  3.49   1.21   -0.89 -0.71  15.39223       6.995905 
1 1 1 17  6  6  o 346.833 3.5325 339.030 129.800 129.800 1179.17  34.648  1230.85  34.648  -1.29  1.55   0.27  1.45   -7.451019      7.065021 
1 1 1 17  6  7  o 222.391 2.6980 216.193 88.700  88.700  528.926  16.942  462.351  16.942  0.10   4.12   1.12  -0.05  14.96802       5.395996 
1 1 1 17  6  8  o 319.591 3.6759 311.562 335.300 335.300 992.040  33.216  1055.28  33.216  0.93   -0.43  -0.15 0.17   -9.893036      7.351784 
1 1 1 17  6  9  o 415.433 5.6494 404.684 145.600 145.600 1841.34  66.289  1630.11  66.289  -2.00  1.37   -0.13 0.34   25.42249       11.29883 
1 1 1 17  6  10 o 225.200 3.2679 218.642 310.300 310.300 451.422  20.712  567.869  20.712  4.20   -4.96  0.19  1.13   -25.85411      6.535702 
1 1 1 17  6  11 o 153.905 2.1614 146.336 59.200  59.200  226.546  9.4016  247.783  9.4016  0.76   1.28   0.27  -0.50  -6.899429      4.322771 
1 1 1 17  6  12 f 223.153 2.8056 217.497 113.800 113.800 508.643  17.706  488.742  17.706  -0.19  0.44   0.12  0.13   4.459061       5.611243 
1 1 1 17  6  13 o 181.366 2.4108 176.349 282.100 282.100 341.800  12.361  317.031  12.361  0.37   -1.74  0.82  0.37   6.828400       4.821669 
1 1 1 17  6  14 o 55.760  2.7662 30.961  99.300  99.300  27.823   4.3429  34.648   4.3429  -0.07  0.41   0.07  0.02   -6.119602      5.532305 
1 1 1 17  6  15 o 171.096 2.3471 166.908 302.000 302.000 295.126  11.358  291.069  11.358  0.08   -0.13  0.09  0.18   1.185440       4.694263 
1 1 1 17  6  16 o 140.435 2.2180 134.981 284.900 284.900 216.286  8.7812  179.443  8.7812  0.33   -1.24  0.10  0.06   13.11743       4.435938 
1 1 1 17  6  17 o 250.904 2.9943 244.564 6.2000  6.2000  655.586  21.237  606.573  21.237  0.50   0.05   -0.04 -0.01  9.767197       5.988546 
1 1 1 17  6  18 o 96.794  2.1616 89.527  37.700  37.700  94.351   5.9178  93.253   5.9178  0.04   0.03   -0.03 -0.12  0.5670013      4.323164 
1 1 1 17  6  19 o 36.947  4.4167 20.150  255.600 255.600 9.2585   4.3429  19.567   4.3429  -0.11  -0.43  0.02  -0.01  -14.43093      8.833364 
1 1 1 17  6  20 o 177.059 2.5731 170.873 258.700 258.700 311.113  12.885  317.031  12.885  -0.05  -0.26  0.34  -0.14  -1.671127      5.146163 
1 1 1 17  6  21 o 33.675  4.4116 21.910  312.800 312.800 10.356   4.1043  12.933   4.1043  0.26   -0.28  0.02  0.21   -4.402006      8.823153 
1 1 1 17  6  22 o 159.825 2.3026 155.784 133.200 133.200 265.060  10.404  246.781  10.404  -0.24  0.26   0.00  0.05   5.718246       4.605146 
1 1 1 17  6  23 o 28.762  5.5164 14.860  137.800 137.800 11.692   4.7724  5.3928   4.7724  -0.38  0.34   -0.01 0.12   9.298704       11.03283 
1 1 1 17  6  24 o 287.867 3.4824 280.726 276.100 276.100 851.350  28.348  812.121  28.348  0.10   -0.97  0.41  0.09   6.813751       6.964801 
1 1 1 17  6  25 o 146.796 2.5465 142.421 333.100 333.100 233.705  10.547  198.866  10.547  0.70   -0.35  -0.04 0.05   11.86633       5.092903 
1 1 1 17  6  26 o 40.423  4.8112 34.015  111.500 111.500 9.9266   5.1065  25.151   5.1065  -0.74  1.88   0.27  0.25   -19.25060      9.622446 
1 1 1 17  6  27 o 165.595 2.6526 161.431 140.500 140.500 259.094  12.408  291.212  12.408  -0.86  0.71   -0.04 0.23   -9.697830      5.305258 
1 1 1 17  6  28 o 58.515  5.0974 50.177  0.0000  0.0000  34.409   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  6  29 o 27.235  11.855 11.740  0.0000  0.0000  -1.5749  12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  6  30 o 195.961 6.2468 191.002 0.0000  0.0000  387.758  24.482  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  6  31 o 189.446 6.3860 184.648 0.0000  0.0000  362.989  24.196  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  6  32 o 77.923  8.8499 71.869  0.0000  0.0000  62.280   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  6  33 o 29.200  13.014 22.579  0.0000  0.0000  -4.3429  15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  6  34 o 32.016  13.929 24.980  0.0000  0.0000  -0.2386  16.656  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  6  35 o 50.515  14.792 43.861  0.0000  0.0000  28.969   15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  6  36 o 45.451  13.745 42.920  0.0000  0.0000  23.098   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  6  37 o 94.238  8.7357 90.755  0.0000  0.0000  92.967   16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  6  38 o 55.684  14.850 52.969  0.0000  0.0000  36.938   16.847  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  6  39 o 133.431 8.5483 130.054 0.0000  0.0000  187.126  22.812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  6  40 o 54.378  14.855 51.031  0.0000  0.0000  35.984   16.608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  6  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  7  0  o 88.939  2.1183 77.093  61.400  61.400  89.387   5.2974  69.534   5.2974  1.54   2.81   0.54  -0.83  11.16119       4.236640 
1 1 1 17  7  1  f 76.544  2.3598 17.746  175.000 175.000 56.601   5.1065  60.705   5.1065  -0.53  0.05   -0.51 0.09   -2.681000      4.719506 
1 1 1 17  7  2  o 187.382 2.8555 178.420 355.600 355.600 386.374  15.081  318.320  15.081  7.21   -0.55  -2.46 0.38   18.15935       5.711014 
1 1 1 17  7  3  o 49.658  2.8041 31.228  105.500 105.500 21.571   3.9134  28.014   3.9134  -0.19  0.69   0.16  0.10   -6.487057      5.608207 
1 1 1 17  7  4  o 399.562 5.1367 389.864 347.700 347.700 1650.54  58.032  1555.61  58.032  1.67   -0.36  -0.64 0.29   11.87842       10.27343 
1 1 1 17  7  5  o 123.034 2.0327 114.380 333.400 333.400 142.027  7.0632  161.212  7.0632  0.95   -0.48  -0.13 0.17   -7.796646      4.065489 
1 1 1 17  7  6  o 63.663  2.5794 28.730  346.200 346.200 36.843   4.6292  44.479   4.6292  0.76   -0.19  -0.21 0.11   -5.997036      5.158810 
1 1 1 17  7  7  o 141.256 1.9471 134.674 134.700 134.700 201.539  7.7790  197.769  7.7790  -0.18  0.19   0.00  0.43   1.334534       3.894197 
1 1 1 17  7  8  o 217.792 2.6239 213.490 185.900 185.900 510.504  16.131  440.493  16.131  -7.24  -0.74  -2.89 -0.60  16.07292       5.247875 
1 1 1 17  7  9  o 297.813 3.3542 290.282 61.000  61.000  881.177  28.253  896.020  28.253  0.04   0.07   0.01  -0.02  -2.491882      6.708303 
1 1 1 17  7  10 o 193.980 2.9836 188.221 207.300 207.300 446.411  16.178  313.213  16.178  -7.59  -3.92  -0.59 -0.83  34.33289       5.967243 
1 1 1 17  7  11 o 176.201 2.4623 170.288 162.300 162.300 299.325  12.265  322.567  12.265  -0.81  0.26   -0.19 0.13   -6.595184      4.924643 
1 1 1 17  7  12 o 101.919 1.9867 95.581  0.0000  0.0000  105.232  5.7269  102.702  5.7269  0.30   0.00   -0.65 -0.00  1.240883       3.973497 
1 1 1 17  7  13 o 105.611 1.8375 99.100  32.800  32.800  113.392  5.4883  109.861  5.4883  0.35   0.22   -0.27 -0.60  1.671974       3.674958 
1 1 1 17  7  14 o 83.723  2.2997 77.809  18.300  18.300  81.942   5.3928  59.321   5.3928  4.16   1.38   -1.08 -0.80  13.50956       4.599406 
1 1 1 17  7  15 o 98.737  1.9829 89.059  64.400  64.400  100.316  5.5360  94.875   5.5360  0.08   0.17   0.04  -0.05  2.755081       3.965787 
1 1 1 17  7  16 f 242.376 2.9938 236.238 214.000 214.000 599.605  20.521  577.986  20.521  -0.06  -0.04  -0.00 -0.00  4.459808       5.987662 
1 1 1 17  7  17 o 32.096  4.1123 25.768  40.400  40.400  4.7724   3.5316  17.801   3.5316  1.24   1.05   -0.03 -0.16  -20.09314      8.224669 
1 1 1 17  7  18 o 36.867  4.0132 23.120  195.100 195.100 17.944   3.9611  10.308   3.9611  -1.02  -0.28  -0.20 -0.12  10.86227       8.026370 
1 1 1 17  7  19 o 132.587 2.1052 126.729 212.600 212.600 190.944  7.8745  161.689  7.8745  -1.20  -0.77  -0.09 -0.19  11.03232       4.210494 
1 1 1 17  7  20 o 124.493 2.1985 115.252 249.300 249.300 146.227  7.7313  164.457  7.7313  -0.17  -0.44  0.04  -0.04  -7.321945      4.396998 
1 1 1 17  7  21 o 70.614  2.4622 54.973  306.600 306.600 48.249   4.9156  51.685   4.9156  0.05   -0.07  0.00  0.02   -2.433037      4.924479 
1 1 1 17  7  22 o 178.254 2.5382 173.848 193.100 193.100 306.245  12.790  330.680  12.790  -1.13  -0.26  -0.38 -0.19  -6.853882      5.076431 
1 1 1 17  7  23 o 254.109 3.1370 247.678 331.400 331.400 680.020  22.526  615.927  22.526  0.19   -0.10  -0.00 0.00   12.61143       6.274022 
1 1 1 17  7  24 o 126.132 2.4347 120.812 310.600 310.600 160.353  8.6858  158.444  8.6858  0.04   -0.05  0.02  0.10   0.7567291      4.869401 
1 1 1 17  7  25 o 213.906 2.8656 208.469 321.600 321.600 479.866  17.324  438.107  17.324  0.33   -0.26  -0.01 0.03   9.760956       5.731190 
1 1 1 17  7  26 o 85.578  2.4647 78.250  192.100 192.100 74.163   5.9655  72.636   5.9655  -0.11  -0.02  -0.24 -0.11  0.8922653      4.929341 
1 1 1 17  7  27 o 133.113 2.3730 128.611 36.400  36.400  187.269  8.9244  168.132  8.9244  0.36   0.26   -0.02 -0.06  7.188385       4.745903 
1 1 1 17  7  28 o 59.182  10.715 50.900  0.0000  0.0000  36.938   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  7  29 o 27.336  11.442 21.195  0.0000  0.0000  1.7658   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  7  30 o 116.192 6.7771 112.932 0.0000  0.0000  136.730  15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  7  31 o 42.285  14.834 35.394  0.0000  0.0000  17.610   15.558  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  7  32 o 95.820  8.5666 92.448  0.0000  0.0000  94.303   16.417  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  7  33 o 145.192 7.3135 141.515 0.0000  0.0000  215.570  21.237  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  7  34 f 103.630 10.753 100.491 0.0000  0.0000  113.154  22.287  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  7  35 o 71.897  9.6581 67.965  0.0000  0.0000  54.071   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  7  36 o 67.917  9.0998 65.194  0.0000  0.0000  48.440   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  7  37 o 34.544  13.483 29.719  0.0000  0.0000  10.070   13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  7  38 f 31.262  13.704 25.958  0.0000  0.0000  0.3341   16.369  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  7  39 o 162.864 7.2232 158.738 0.0000  0.0000  276.227  23.528  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  7  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  8  0  o 201.521 3.2156 195.646 51.400  51.400  456.767  18.231  359.649  18.231  3.76   4.71   0.25  -1.09  24.09634       6.431242 
1 1 1 17  8  1  f 128.649 2.6235 121.334 305.900 305.900 168.848  9.5448  162.548  9.5448  0.26   -0.36  0.15  0.46   2.448357       5.246945 
1 1 1 17  8  2  o 320.451 4.4967 312.338 249.300 249.300 1026.69  40.756  1033.66  40.756  -0.00  -0.01  0.00  -0.00  -1.087158      8.993339 
1 1 1 17  8  3  o 211.234 3.3949 201.605 273.000 273.000 450.993  20.283  443.070  20.283  0.01   -0.24  0.30  0.03   1.875214       6.789851 
1 1 1 17  8  4  o 318.979 3.2859 310.849 244.600 244.600 1048.78  29.637  990.179  29.637  -0.96  -2.01  0.68  -0.84  9.186371       6.571847 
1 1 1 17  8  5  f 111.001 1.8276 106.171 332.100 332.100 114.633  5.7269  132.243  5.7269  0.95   -0.50  -0.11 0.16   -7.932457      3.655185 
1 1 1 17  8  6  o 190.688 2.2084 184.584 44.200  44.200  335.882  11.883  393.103  11.883  4.60   4.47   -0.06 -2.26  -15.00386      4.416790 
1 1 1 17  8  7  o 255.647 2.9061 248.995 122.900 122.900 683.409  20.999  626.378  20.999  -1.43  2.22   0.37  0.82   11.15410       5.812246 
1 1 1 17  8  8  o 235.098 2.6566 228.944 163.900 163.900 572.021  17.658  535.273  17.658  -1.27  0.37   -0.35 0.22   7.815353       5.313181 
1 1 1 17  8  9  o 239.333 2.8644 233.372 249.100 249.100 548.541  19.376  599.653  19.376  -0.46  -1.19  0.17  -0.15  -10.67810      5.728885 
1 1 1 17  8  10 o 130.125 1.9232 124.763 232.700 232.700 156.869  7.0632  182.545  7.0632  -2.34  -3.07  0.46  -1.65  -9.865700      3.846439 
1 1 1 17  8  11 o 114.621 2.1269 108.514 338.400 338.400 154.197  6.8245  110.624  6.8245  5.35   -2.12  -0.80 0.75   19.00703       4.253812 
1 1 1 17  8  12 f 200.370 2.6371 195.679 25.000  25.000  417.299  14.938  387.185  14.938  2.19   1.02   -0.97 -1.15  7.514572       5.274290 
1 1 1 17  8  13 o 96.413  1.9114 88.559  289.400 289.400 99.934   5.2019  86.381   5.2019  0.48   -1.36  0.39  0.32   7.028915       3.822766 
1 1 1 17  8  14 f 71.870  2.4186 63.966  98.000  98.000  50.635   4.9156  52.831   4.9156  -0.02  0.13   0.10  0.03   -1.527290      4.837126 
1 1 1 17  8  15 o 140.920 2.1219 135.650 202.700 202.700 226.594  8.3994  172.857  8.3994  -4.53  -1.90  -0.60 -0.61  19.06662       4.243721 
1 1 1 17  8  16 o 76.011  2.2232 70.202  42.800  42.800  54.215   4.7724  61.612   4.7724  0.82   0.76   -0.05 -0.70  -4.865891      4.446442 
1 1 1 17  8  17 o 91.983  2.0580 76.932  6.5000  6.5000  79.079   5.3451  90.533   5.3451  0.90   0.10   -0.26 -0.06  -6.225998      4.116016 
1 1 1 17  8  18 o 102.553 2.1065 98.397  72.300  72.300  108.047  6.1087  102.607  6.1087  0.00   0.01   0.00  -0.00  2.652557       4.213021 
1 1 1 17  8  19 o 213.481 2.8668 207.998 26.600  26.600  490.317  17.276  424.553  17.276  1.32   0.66   -0.09 -0.12  15.40274       5.733506 
1 1 1 17  8  20 o 47.338  4.2619 30.972  235.700 235.700 14.079   5.1542  33.645   5.1542  -1.04  -1.52  0.07  -0.19  -21.16673      8.523743 
1 1 1 17  8  21 f 23.360  8.1388 8.1270  0.0000  0.0000  4.9156   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  8  22 o 75.300  2.5769 67.148  315.600 315.600 56.505   5.4883  57.126   5.4883  0.02   -0.02  -0.00 0.05   -0.4119492     5.153819 
1 1 1 17  8  23 o 121.935 2.1760 116.263 297.200 297.200 139.354  7.4927  158.778  7.4927  0.44   -0.86  0.11  0.16   -7.964783      4.352000 
1 1 1 17  8  24 o 94.311  2.3538 89.283  56.400  56.400  79.842   6.2519  98.884   6.2519  0.94   1.42   0.18  -0.42  -10.09528      4.707592 
1 1 1 17  8  25 o 45.434  4.3966 38.422  185.800 185.800 22.764   5.6314  18.899   5.6314  -0.02  -0.00  -0.00 -0.00  4.254124       8.793266 
1 1 1 17  8  26 o 26.122  9.3141 10.745  0.0000  0.0000  5.9655   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  8  27 o 61.074  6.0951 53.146  0.0000  0.0000  37.607   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  8  28 o 36.174  13.122 4.9250  0.0000  0.0000  11.597   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  8  29 o 66.118  8.5894 57.362  0.0000  0.0000  44.622   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  8  30 o 48.932  12.924 42.708  0.0000  0.0000  26.153   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  8  31 o 33.975  13.407 17.961  0.0000  0.0000  7.9699   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  8  32 o 120.599 7.1824 117.545 0.0000  0.0000  148.613  17.324  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  8  33 o 42.694  13.610 32.874  0.0000  0.0000  19.805   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  8  34 o 62.323  17.049 59.005  0.0000  0.0000  45.958   21.858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  8  35 o 72.453  8.0690 68.225  0.0000  0.0000  54.549   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  8  36 o 41.045  13.953 36.454  0.0000  0.0000  18.517   13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  8  37 o 105.864 8.4301 102.838 0.0000  0.0000  117.449  17.849  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  8  38 o 53.763  14.867 32.347  0.0000  0.0000  35.125   16.513  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  8  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  9  0  o 36.365  3.1105 25.235  108.800 108.800 10.690   3.1498  16.083   3.1498  -0.20  0.60   0.10  0.08   -7.414764      6.221004 
1 1 1 17  9  1  o 145.232 2.4220 139.287 232.900 232.900 227.883  9.9266  195.096  9.9266  -1.58  -2.09  0.20  -0.70  11.28763       4.844051 
1 1 1 17  9  2  o 112.311 2.2032 102.085 87.300  87.300  112.915  6.9677  140.357  6.9677  0.22   4.57   1.73  -0.16  -12.21667      4.406366 
1 1 1 17  9  3  o 146.996 2.1251 142.849 22.300  22.300  189.465  8.7812  244.872  8.7812  8.20   3.36   -1.89 -1.87  -18.84669      4.250257 
1 1 1 17  9  4  o 147.154 2.2703 138.997 76.400  76.400  215.904  9.4494  217.669  9.4494  0.01   0.06   0.11  -0.06  -0.5999908     4.540641 
1 1 1 17  9  5  o 327.937 3.3677 319.547 132.700 132.700 1128.67  31.212  1028.69  31.212  -2.19  2.37   0.07  0.84   15.24408       6.735381 
1 1 1 17  9  6  o 59.163  2.3103 49.856  280.400 280.400 26.582   3.7702  44.670   3.7702  0.85   -4.62  1.13  0.43   -15.28608      4.620640 
1 1 1 17  9  7  o 80.081  2.0645 76.678  235.000 235.000 54.119   4.6292  75.118   4.6292  -3.06  -4.38  0.67  -1.84  -13.11082      4.128901 
1 1 1 17  9  8  o 294.250 3.1572 286.423 287.400 287.400 822.334  26.248  914.346  26.248  0.78   -2.48  0.40  0.28   -15.63501      6.314355 
1 1 1 17  9  9  o 61.349  2.0989 52.759  346.800 346.800 46.197   3.5793  30.018   3.5793  5.46   -1.28  -1.93 0.96   13.18560       4.197730 
1 1 1 17  9  10 o 347.654 3.8588 338.821 90.600  90.600  1193.77  37.941  1232.05  37.941  -0.00  0.35   0.09  0.00   -5.504700      7.717614 
1 1 1 17  9  11 o 243.300 2.8207 236.471 297.500 297.500 634.826  19.376  552.788  19.376  2.23   -4.28  0.76  1.09   16.85939       5.641427 
1 1 1 17  9  12 o 222.526 2.6108 217.068 110.200 110.200 471.753  16.417  520.956  16.417  -0.54  1.46   0.23  0.19   -11.05569      5.221591 
1 1 1 17  9  13 o 164.946 2.3244 159.852 45.700  45.700  258.617  10.833  286.679  10.833  1.04   1.06   0.01  -0.42  -8.506363      4.648789 
1 1 1 17  9  14 o 97.357  1.9438 89.425  53.900  53.900  89.149   5.3451  100.793  5.3451  0.03   0.04   0.00  -0.00  -5.980362      3.887639 
1 1 1 17  9  15 o 97.682  2.2641 90.767  154.800 154.800 99.266   6.2519  91.917   6.2519  -0.69  0.33   -0.35 0.43   3.761963       4.528153 
1 1 1 17  9  16 o 166.537 2.2898 159.867 147.400 147.400 278.518  10.786  277.038  10.786  -0.04  0.02   -0.06 0.13   0.4441681      4.579547 
1 1 1 17  9  17 o 90.092  2.1502 81.044  110.400 110.400 92.776   5.4405  70.536   5.4405  -0.73  1.97   0.28  0.24   12.34261       4.300311 
1 1 1 17  9  18 o 155.961 2.4234 151.956 124.800 124.800 244.013  10.690  243.297  10.690  -0.01  0.02   0.04  0.11   0.2294922      4.846796 
1 1 1 17  9  19 o 47.042  3.0332 40.104  264.500 264.500 19.328   4.0088  25.246   4.0088  -0.07  -0.70  0.21  -0.04  -6.289951      6.066437 
1 1 1 17  9  20 o 138.466 2.3428 134.598 39.400  39.400  203.639  9.1630  180.779  9.1630  0.52   0.42   -0.02 -0.09  8.254700       4.685549 
1 1 1 17  9  21 f 60.344  2.8996 53.101  336.400 336.400 31.784   4.9156  41.568   4.9156  0.21   -0.09  -0.01 0.01   -8.106434      5.799216 
1 1 1 17  9  22 o 175.520 2.4750 170.888 139.400 139.400 287.681  12.265  330.394  12.265  -1.22  1.05   -0.04 0.28   -12.16756      4.950073 
1 1 1 17  9  23 o 146.902 2.2865 143.159 81.200  81.200  209.604  9.4971  222.919  9.4971  0.11   0.68   0.34  -0.11  -4.531937      4.573023 
1 1 1 17  9  24 o 160.552 2.6906 156.336 289.500 289.500 297.273  12.122  222.346  12.122  1.12   -3.17  0.28  0.23   23.33412       5.381254 
1 1 1 17  9  25 o 93.156  2.7225 83.036  300.100 300.100 100.793  7.1109  74.306   7.1109  0.87   -1.49  0.13  0.23   14.21636       5.444944 
1 1 1 17  9  26 o 110.647 3.4636 106.939 149.200 149.200 143.268  10.738  104.468  10.738  -0.56  0.33   -0.01 0.03   17.53303       6.927193 
1 1 1 17  9  27 o 279.762 6.6103 272.677 0.0000  0.0000  791.742  36.986  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  9  28 o 133.140 6.2191 129.768 0.0000  0.0000  179.252  16.560  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  9  29 o 94.540  6.6382 91.005  0.0000  0.0000  90.723   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  9  30 o 22.908  10.708 5.4221  0.0000  0.0000  -10.5470 12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  9  31 o 71.892  7.6341 64.064  0.0000  0.0000  52.974   10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  9  32 o 103.136 10.550 100.525 0.0000  0.0000  112.008  21.762  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  9  33 o 42.468  16.022 37.975  0.0000  0.0000  17.181   18.565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  9  34 o 97.026  6.4927 94.570  0.0000  0.0000  96.546   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  9  35 o 71.197  9.0492 67.534  0.0000  0.0000  53.403   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  9  36 o 92.851  7.8125 90.206  0.0000  0.0000  89.769   14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  9  37 o 55.163  15.065 49.758  0.0000  0.0000  37.129   17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  9  38 o 62.648  13.347 57.258  0.0000  0.0000  46.006   16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  10 0  o 127.219 2.4951 120.427 184.100 184.100 168.943  8.9721  155.342  8.9721  -0.78  -0.06  -0.29 -0.04  5.345642       4.990162 
1 1 1 17  10 1  o 192.085 3.7596 187.665 216.100 216.100 412.479  20.330  330.060  20.330  -3.90  -2.84  -0.34 -1.04  21.45387       7.519176 
1 1 1 17  10 2  o 278.990 3.0792 271.821 146.100 146.100 800.953  24.292  759.338  24.292  -1.28  0.86   -0.27 0.67   7.458252       6.158403 
1 1 1 17  10 3  o 448.244 4.4573 436.885 305.800 305.800 1984.56  56.505  2052.23  56.505  0.18   -0.26  0.02  0.05   -7.548615      8.914689 
1 1 1 17  10 4  o 193.919 2.2550 188.856 277.900 277.900 361.367  12.361  391.910  12.361  0.14   -1.04  0.23  0.07   -7.875320      4.509942 
1 1 1 17  10 5  o 151.366 2.0498 146.504 53.100  53.100  256.087  8.7335  204.068  8.7335  3.87   5.16   0.49  -1.69  17.18327       4.099638 
1 1 1 17  10 6  o 105.427 1.8726 98.464  123.200 123.200 110.243  5.5837  112.247  5.5837  -0.04  0.06   0.03  0.06   -0.9506149     3.745148 
1 1 1 17  10 7  o 219.637 2.6050 214.292 204.900 204.900 470.416  16.178  496.187  16.178  -0.98  -0.45  -0.33 -0.39  -5.866714      5.209948 
1 1 1 17  10 8  f 120.317 1.8801 115.786 89.500  89.500  139.832  6.3950  150.044  6.3950  0.01   0.83   0.46  -0.01  -4.244186      3.760140 
1 1 1 17  10 9  o 150.450 2.0577 145.957 110.900 110.900 208.125  8.7335  245.874  8.7335  -1.21  3.16   0.68  0.61   -12.54561      4.115423 
1 1 1 17  10 10 o 258.340 2.9326 251.749 135.000 135.000 668.232  21.428  669.664  21.428  -0.02  0.02   0.00  0.12   -0.2770996     5.865121 
1 1 1 17  10 11 o 123.239 2.0726 116.935 88.000  88.000  129.237  7.1586  176.722  7.1586  0.16   4.66   0.74  -0.05  -19.26565      4.145254 
1 1 1 17  10 12 o 265.422 3.2688 258.631 239.200 239.200 684.459  24.530  729.128  24.530  -0.36  -0.60  0.06  -0.12  -8.414856      6.537501 
1 1 1 17  10 13 o 312.511 3.4081 304.470 339.200 339.200 950.043  30.114  1010.41  30.114  1.40   -0.53  -0.36 0.32   -9.658997      6.816189 
1 1 1 17  10 14 o 197.664 2.6482 192.622 130.300 130.300 409.234  14.794  374.204  14.794  -0.88  1.04   0.06  0.36   8.860886       5.296443 
1 1 1 17  10 15 o 188.538 2.5094 182.974 318.900 318.900 304.336  13.267  411.954  13.267  7.72   -6.74  -0.26 1.87   -28.54010      5.018851 
1 1 1 17  10 16 o 180.655 2.5151 176.063 164.200 164.200 344.616  12.838  309.777  12.838  -0.96  0.27   -0.13 0.08   9.642319       5.030250 
1 1 1 17  10 17 o 200.991 2.6784 195.882 103.000 103.000 413.195  15.224  396.539  15.224  -0.08  0.33   0.09  0.05   4.143387       5.356812 
1 1 1 17  10 18 o 104.499 2.3093 99.749  331.300 331.300 111.388  6.8245  107.379  6.8245  0.22   -0.12  -0.13 0.20   1.918121       4.618509 
1 1 1 17  10 19 o 203.383 2.6224 197.987 327.900 327.900 426.272  15.081  403.030  15.081  1.31   -0.82  -0.49 1.01   5.713776       5.244744 
1 1 1 17  10 20 o 74.824  2.4632 68.448  331.700 331.700 60.371   5.2019  51.972   5.2019  0.76   -0.41  -0.21 0.32   5.612823       4.926363 
1 1 1 17  10 21 o 85.289  2.4425 80.441  316.200 316.200 86.428   5.8223  60.514   5.8223  2.38   -2.29  -0.03 0.77   15.19200       4.884995 
1 1 1 17  10 22 o 195.712 2.7854 190.732 59.700  59.700  374.204  15.415  394.153  15.415  0.14   0.23   0.03  -0.04  -5.096436      5.570797 
1 1 1 17  10 23 o 71.951  2.6970 65.920  117.300 117.300 52.496   5.4883  51.351   5.4883  -0.01  0.02   0.01  0.01   0.7959442      5.393904 
1 1 1 17  10 24 o 40.978  4.6463 31.174  174.800 174.800 20.187   5.2019  14.460   5.2019  -0.51  0.05   -0.14 0.03   7.568306       9.292577 
1 1 1 17  10 25 f 126.235 2.3946 123.301 110.400 110.400 181.399  8.4949  139.593  8.4949  -1.01  2.71   0.37  0.32   16.55885       4.789229 
1 1 1 17  10 26 o 89.771  6.5921 85.555  0.0000  0.0000  81.560   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  10 27 o 56.430  11.050 50.409  0.0000  0.0000  34.075   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  10 28 o 71.310  6.7594 67.834  0.0000  0.0000  51.685   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  10 29 o 40.496  13.508 35.590  0.0000  0.0000  17.085   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  10 30 o 120.096 7.1728 116.898 0.0000  0.0000  147.467  17.228  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  10 31 o 122.953 9.8202 119.839 0.0000  0.0000  158.444  24.148  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  10 32 o 47.947  17.191 42.414  0.0000  0.0000  25.007   20.999  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  10 33 o 28.551  11.570 16.194  0.0000  0.0000  4.8201   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  10 34 f 88.077  7.0440 85.803  0.0000  0.0000  80.176   12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  10 35 o 53.713  11.527 48.690  0.0000  0.0000  32.452   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  10 36 o 31.348  13.643 26.388  0.0000  0.0000  1.9567   15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  10 37 o 50.857  14.847 40.245  0.0000  0.0000  31.450   16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  11 0  o 97.242  2.2146 92.392  190.400 190.400 105.852  6.0610  84.138   6.0610  -2.51  -0.46  -0.64 -0.24  11.16511       4.429130 
1 1 1 17  11 1  o 141.683 2.0854 137.607 141.500 141.500 209.461  8.3517  192.662  8.3517  -0.55  0.44   -0.04 0.18   5.928329       4.170881 
1 1 1 17  11 2  o 124.096 1.9718 117.557 103.500 103.500 151.381  6.9200  156.964  6.9200  -0.09  0.35   0.29  0.15   -2.249733      3.943526 
1 1 1 17  11 3  f 291.327 3.1276 283.931 154.000 154.000 858.127  25.771  843.809  25.771  -0.10  0.05   -0.02 0.03   2.457245       6.255286 
1 1 1 17  11 4  o 320.047 3.5240 312.047 341.500 341.500 1070.45  31.880  985.884  31.880  1.89   -0.63  -0.38 0.28   13.21167       7.047961 
1 1 1 17  11 5  o 179.459 2.2195 174.903 39.300  39.300  331.157  11.263  313.929  11.263  0.40   0.32   -0.03 -0.15  4.800079       4.438998 
1 1 1 17  11 6  o 231.171 2.7081 225.333 204.600 204.600 528.401  17.706  542.575  17.706  -0.31  -0.14  -0.13 -0.15  -3.065720      5.416168 
1 1 1 17  11 7  f 211.759 2.5904 206.348 349.800 349.800 462.208  15.510  436.484  15.510  1.01   -0.18  -0.40 0.15   6.073700       5.180809 
1 1 1 17  11 8  o 228.766 2.9102 222.983 336.500 336.500 492.751  18.803  557.465  18.803  0.98   -0.43  -0.06 0.07   -14.14412      5.820367 
1 1 1 17  11 9  o 28.063  3.8936 22.601  112.200 112.200 1.6226   3.2452  15.510   3.2452  -0.99  2.42   0.23  0.22   -22.54197      7.787298 
1 1 1 17  11 10 o 47.675  2.6119 39.119  342.700 342.700 17.324   3.4361  28.969   3.4361  1.85   -0.58  -0.31 0.22   -12.21249      5.223704 
1 1 1 17  11 11 o 65.215  2.2662 55.163  203.800 203.800 48.488   4.1520  37.082   4.1520  -1.66  -0.73  -0.39 -0.43  8.744968       4.532369 
1 1 1 17  11 12 o 169.173 2.3204 164.858 302.100 302.100 262.387  11.072  311.972  11.072  1.56   -2.49  0.24  0.50   -14.65520      4.640895 
1 1 1 17  11 13 o 188.636 2.3718 184.305 156.500 156.500 371.102  12.647  342.039  12.647  -1.97  0.86   -0.74 0.79   7.703690       4.743672 
1 1 1 17  11 14 o 97.470  2.2510 92.147  249.200 249.200 92.728   6.2041  97.596   6.2041  -0.09  -0.25  0.11  -0.10  -2.497093      4.501945 
1 1 1 17  11 15 f 132.546 2.0877 127.821 249.600 249.600 175.386  7.8267  176.436  7.8267  -0.01  -0.02  0.04  -0.03  -0.3960571     4.175427 
1 1 1 17  11 16 o 172.971 2.4407 168.273 133.800 133.800 266.825  11.883  334.594  11.883  -3.01  3.14   0.03  0.70   -19.58946      4.881333 
1 1 1 17  11 17 f 235.760 2.9666 229.291 163.600 163.600 503.919  19.710  613.541  19.710  -5.63  1.66   -0.92 0.59   -23.24869      5.933174 
1 1 1 17  11 18 o 95.879  2.0639 89.265  303.000 303.000 99.552   5.5837  84.853   5.5837  1.00   -1.54  0.34  0.76   7.665359       4.127851 
1 1 1 17  11 19 o 57.728  3.7127 52.250  359.600 359.600 38.561   6.0132  28.778   6.0132  0.91   -0.01  -0.28 0.00   8.473721       7.425365 
1 1 1 17  11 20 o 116.131 2.2085 109.990 168.700 168.700 136.157  7.2541  134.057  7.2541  -0.02  0.00   -0.00 0.00   0.9041061      4.417023 
1 1 1 17  11 21 o 69.535  3.0415 63.883  318.000 318.000 31.116   5.6314  69.773   5.6314  3.02   -2.73  -0.04 0.42   -27.79652      6.082955 
1 1 1 17  11 22 o 143.749 2.4886 139.918 320.500 320.500 204.593  10.118  209.843  10.118  0.20   -0.17  -0.07 0.34   -1.825974      4.977122 
1 1 1 17  11 23 o 114.382 2.4914 110.748 345.000 345.000 116.160  8.0176  147.229  8.0176  2.95   -0.79  -0.72 0.42   -13.58102      4.982792 
1 1 1 17  11 24 o 121.433 2.4785 117.685 164.600 164.600 159.160  8.4949  137.159  8.4949  -0.74  0.20   -0.10 0.06   9.058815       4.956925 
1 1 1 17  11 25 o 75.044  4.3869 70.236  240.200 240.200 81.274   8.7812  36.891   8.7812  -0.57  -1.00  0.02  -0.04  29.57172       8.773896 
1 1 1 17  11 26 o 44.035  12.173 38.158  0.0000  0.0000  21.046   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  11 27 o 31.305  12.483 25.498  0.0000  0.0000  6.1564   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  11 28 o 24.287  11.072 18.280  0.0000  0.0000  -6.6336  11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  11 29 o 159.071 6.5254 155.042 0.0000  0.0000  258.044  20.760  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  11 30 o 118.072 9.9634 115.083 0.0000  0.0000  146.227  23.528  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  11 31 o 53.278  15.281 49.360  0.0000  0.0000  33.311   17.133  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  11 32 o 100.287 6.8526 97.598  0.0000  0.0000  103.513  13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  11 33 o 31.361  12.964 25.131  0.0000  0.0000  5.4883   13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  11 34 o 114.705 6.6154 111.707 0.0000  0.0000  135.680  15.176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  11 35 o 26.603  11.809 17.147  0.0000  0.0000  -1.7181  12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  11 36 o 115.671 7.9216 112.742 0.0000  0.0000  140.691  18.326  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  12 0  o 145.503 2.0284 140.735 214.200 214.200 237.714  8.3040  187.699  8.3040  -1.39  -0.94  -0.04 -0.11  17.18689       4.056708 
1 1 1 17  12 1  o 109.529 2.0797 93.141  55.700  55.700  119.453  6.4428  120.790  6.4428  0.07   0.10   0.20  -0.50  -0.6100082     4.159418 
1 1 1 17  12 2  o 234.136 2.6962 228.281 81.600  81.600  566.628  17.849  532.410  17.849  0.12   0.80   0.18  -0.06  7.307327       5.392429 
1 1 1 17  12 3  o 131.553 2.0536 126.127 188.200 188.200 165.984  7.6359  180.731  7.6359  -0.91  -0.13  -0.33 -0.10  -5.604858      4.107121 
1 1 1 17  12 4  o 34.589  3.2103 19.436  221.900 221.900 9.9266   3.1021  14.269   3.1021  -0.67  -0.60  -0.04 -0.38  -6.277905      6.420577 
1 1 1 17  12 5  o 128.922 2.1146 124.087 216.600 216.600 150.665  7.6836  182.974  7.6836  -2.88  -2.14  -0.30 -1.01  -12.53051      4.229219 
1 1 1 17  12 6  o 162.445 2.6407 158.329 199.900 199.900 277.611  12.122  251.554  12.122  -0.28  -0.10  -0.02 -0.01  8.020370       5.281386 
1 1 1 17  12 7  o 58.357  2.1727 41.216  137.200 137.200 36.604   3.5793  31.689   3.5793  -0.16  0.15   -0.00 0.04   4.211639       4.345490 
1 1 1 17  12 8  o 181.185 2.5900 176.219 194.000 194.000 363.801  13.220  295.794  13.220  -4.37  -1.09  -0.76 -0.41  18.76724       5.179989 
1 1 1 17  12 9  o 105.679 1.8894 100.676 216.200 216.200 121.744  5.6314  102.273  5.6314  -1.89  -1.39  -0.23 -0.74  9.212563       3.778811 
1 1 1 17  12 10 f 186.333 2.7999 181.731 339.700 339.700 333.830  14.747  362.464  14.747  0.73   -0.27  -0.13 0.11   -7.683685      5.599743 
1 1 1 17  12 11 o 137.584 2.0726 134.091 66.900  66.900  188.033  8.0654  191.040  8.0654  0.05   0.11   0.11  -0.11  -1.092621      4.145249 
1 1 1 17  12 12 o 171.274 2.4450 166.713 18.200  18.200  307.104  11.836  280.952  11.836  1.27   0.42   -0.35 -0.26  7.634766       4.889964 
1 1 1 17  12 13 o 55.719  2.6346 48.725  27.500  27.500  31.212   4.1520  31.021   4.1520  0.01   0.01   -0.07 -0.09  0.1713066      5.269132 
1 1 1 17  12 14 o 68.053  2.2703 60.997  158.500 158.500 40.613   4.3429  52.544   4.3429  -2.00  0.79   -0.59 0.56   -8.766006      4.540693 
1 1 1 17  12 15 o 218.405 2.7514 212.817 237.100 237.100 462.494  16.990  494.135  16.990  -0.37  -0.58  0.07  -0.15  -7.243683      5.502870 
1 1 1 17  12 16 o 54.907  2.8438 48.197  303.500 303.500 34.123   4.3906  26.582   4.3906  0.45   -0.67  0.10  0.23   6.866570       5.687667 
1 1 1 17  12 17 o 217.338 2.8027 211.859 79.100  79.100  477.289  17.228  470.130  17.228  0.02   0.08   0.05  -0.02  1.646881       5.605358 
1 1 1 17  12 18 o 73.182  2.5642 66.469  155.100 155.100 57.603   5.2974  49.919   5.2974  -0.28  0.13   -0.04 0.05   5.249664       5.128402 
1 1 1 17  12 19 o 183.406 2.6502 178.770 194.200 194.200 345.809  13.745  329.057  13.745  -0.23  -0.06  -0.04 -0.02  4.566666       5.300317 
1 1 1 17  12 20 o 235.493 3.1599 229.673 143.400 143.400 564.337  21.046  549.972  21.046  -0.37  0.28   -0.14 0.45   3.049957       6.319892 
1 1 1 17  12 21 o 132.317 2.4657 129.098 217.400 217.400 188.128  9.2107  163.550  9.2107  -0.89  -0.68  -0.06 -0.23  9.287514       4.931369 
1 1 1 17  12 22 o 137.673 2.4149 134.237 346.500 346.500 185.551  9.4016  194.810  9.4016  0.43   -0.10  -0.25 0.13   -3.362473      4.829873 
1 1 1 17  12 23 o 43.378  3.9743 38.018  273.800 273.800 20.283   4.8679  17.753   4.8679  0.01   -0.10  0.03  0.00   2.915520       7.948607 
1 1 1 17  12 24 o 137.991 3.5156 134.503 310.200 310.200 205.404  13.697  179.156  13.697  0.31   -0.36  0.01  0.06   9.510849       7.031168 
1 1 1 17  12 25 o 102.564 6.4213 99.683  0.0000  0.0000  106.854  13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  12 26 o 35.317  12.741 29.453  0.0000  0.0000  11.692   11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  12 27 o 100.351 6.2300 97.501  0.0000  0.0000  102.464  12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  12 28 o 94.241  6.8111 90.972  0.0000  0.0000  90.867   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  12 29 o 23.300  11.266 18.359  0.0000  0.0000  -22.8121 16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  12 30 o 115.145 10.403 112.229 0.0000  0.0000  141.406  23.957  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  12 31 o 61.769  8.4602 58.577  0.0000  0.0000  39.993   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  12 32 o 112.759 6.2639 108.932 0.0000  0.0000  130.525  14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  12 33 o 62.170  9.6723 57.374  0.0000  0.0000  41.472   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  12 34 o 35.411  12.697 22.877  0.0000  0.0000  13.076   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  12 35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  13 0  o 76.667  2.7055 67.964  152.600 152.600 67.577   5.8223  50.826   5.8223  -2.00  1.04   -0.38 0.54   10.92458       5.411058 
1 1 1 17  13 1  o 139.066 2.2753 135.104 62.700  62.700  223.301  8.8767  166.175  8.8767  2.02   3.91   0.36  -0.51  20.53906       4.550615 
1 1 1 17  13 2  o 183.732 2.5649 179.131 41.000  41.000  356.213  13.315  320.706  13.315  0.65   0.57   -0.02 -0.12  9.662628       5.129706 
1 1 1 17  13 3  o 284.001 3.6077 276.819 243.400 243.400 783.916  28.969  835.792  28.969  -0.31  -0.62  0.07  -0.10  -9.133087      7.215387 
1 1 1 17  13 4  o 120.594 2.0288 115.939 180.900 180.900 145.272  6.9200  145.940  6.9200  -0.04  -0.00  -0.20 -0.01  -0.2770233     4.057549 
1 1 1 17  13 5  o 83.256  2.1765 67.668  345.400 345.400 62.709   5.1065  76.454   5.1065  0.67   -0.17  -0.08 0.05   -8.254395      4.353046 
1 1 1 17  13 6  o 173.537 2.5432 169.115 19.600  19.600  279.377  12.456  324.953  12.456  1.05   0.37   -0.08 -0.07  -13.13162      5.086317 
1 1 1 17  13 7  o 66.842  2.2065 61.937  60.200  60.200  39.897   4.1520  49.872   4.1520  0.52   0.91   0.13  -0.22  -7.461163      4.412907 
1 1 1 17  13 8  o 146.746 2.2424 142.213 35.400  35.400  211.752  9.3062  219.674  9.3062  0.30   0.21   -0.08 -0.23  -2.699295      4.484826 
1 1 1 17  13 9  o 234.996 2.7473 228.937 285.700 285.700 590.681  18.231  517.663  18.231  0.75   -2.66  0.43  0.26   15.53596       5.494622 
1 1 1 17  13 10 o 104.484 2.1870 99.327  173.700 173.700 91.773   6.3950  128.426  6.3950  -1.92  0.21   -0.16 0.03   -17.53952      4.373925 
1 1 1 17  13 11 o 45.111  3.1236 40.195  131.700 131.700 17.897   3.9611  23.098   3.9611  -0.15  0.17   0.00  0.03   -5.765686      6.247118 
1 1 1 17  13 12 o 47.226  2.9483 42.747  34.300  34.300  32.930   3.6748  13.840   3.6748  2.94   2.01   -0.21 -0.55  20.21082       5.896657 
1 1 1 17  13 13 o 103.288 2.1967 98.897  300.700 300.700 96.832   6.3950  117.401  6.3950  0.80   -1.35  0.18  0.33   -9.957191      4.393325 
1 1 1 17  13 14 o 43.688  3.6415 28.842  62.200  62.200  23.003   4.4383  15.701   4.4383  0.27   0.52   0.07  -0.10  8.356674       7.282962 
1 1 1 17  13 15 o 67.630  2.3793 62.911  130.300 130.300 50.588   4.5338  41.329   4.5338  -0.47  0.56   0.03  0.18   6.844910       4.758535 
1 1 1 17  13 16 o 161.698 2.4193 157.458 35.200  35.200  236.950  11.024  288.540  11.024  1.82   1.28   -0.11 -0.30  -15.95255      4.838569 
1 1 1 17  13 17 o 122.675 2.1598 118.195 306.900 306.900 154.101  7.4927  147.563  7.4927  0.10   -0.14  0.02  0.06   2.664833       4.319581 
1 1 1 17  13 18 o 136.044 2.3199 132.344 218.400 218.400 208.888  8.8767  163.646  8.8767  -2.67  -2.12  -0.15 -0.64  16.62785       4.639702 
1 1 1 17  13 19 o 68.331  2.7458 62.275  332.200 332.200 50.158   5.2974  43.715   5.2974  0.26   -0.14  -0.04 0.06   4.714394       5.491686 
1 1 1 17  13 20 o 90.177  2.3755 82.897  6.8000  6.8000  70.441   6.0132  93.539   6.0132  0.70   0.08   -0.05 -0.01  -12.80732      4.751014 
1 1 1 17  13 21 f 66.288  2.8574 61.589  67.200  67.200  47.676   5.3451  40.804   5.3451  0.08   0.20   0.02  -0.02  5.183643       5.714806 
1 1 1 17  13 22 o 71.169  2.7284 66.515  209.200 209.200 48.726   5.4883  53.165   5.4883  -0.27  -0.15  -0.09 -0.15  -3.118164      5.456839 
1 1 1 17  13 23 o 66.822  3.7159 62.095  60.000  60.000  47.581   7.0154  42.761   7.0154  0.04   0.07   0.01  -0.01  3.606667       7.431763 
1 1 1 17  13 24 o 113.923 7.8966 111.038 0.0000  0.0000  133.246  17.992  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  13 25 o 23.010  10.277 12.908  0.0000  0.0000  -3.2452  9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  13 26 o 80.492  7.4410 77.147  0.0000  0.0000  66.575   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  13 27 o 106.281 6.5110 103.474 0.0000  0.0000  115.540  13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  13 28 o 32.363  13.590 26.634  0.0000  0.0000  4.5815   14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  13 29 o 41.314  15.466 28.583  0.0000  0.0000  17.467   17.228  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  13 30 o 43.450  10.575 35.921  0.0000  0.0000  21.046   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  13 31 o 46.156  11.379 40.278  0.0000  0.0000  24.196   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  13 32 o 44.931  14.802 42.119  0.0000  0.0000  23.910   15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  13 33 o 26.730  12.159 19.780  0.0000  0.0000  -4.9633  14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  14 0  o 67.982  2.5520 62.633  287.100 287.100 39.802   4.8679  53.308   4.8679  0.42   -1.36  0.28  0.19   -9.933506      5.104013 
1 1 1 17  14 1  o 115.955 2.3286 111.736 76.500  76.500  131.766  7.6359  137.636  7.6359  0.01   0.05   0.01  -0.00  -2.531174      4.657265 
1 1 1 17  14 2  o 168.259 2.4973 163.751 239.500 239.500 278.518  11.883  288.874  11.883  -0.15  -0.25  0.07  -0.13  -3.077438      4.994563 
1 1 1 17  14 3  o 116.377 2.1664 111.642 126.500 126.500 124.178  7.1109  147.611  7.1109  -0.90  1.22   0.10  0.32   -10.06747      4.332711 
1 1 1 17  14 4  o 98.736  2.4458 87.516  147.900 147.900 93.062   6.8245  102.416  6.8245  -0.41  0.26   -0.08 0.16   -4.736809      4.891655 
1 1 1 17  14 5  o 114.187 2.6659 109.841 305.700 305.700 141.120  8.5903  120.694  8.5903  0.56   -0.78  0.06  0.19   8.944054       5.331844 
1 1 1 17  14 6  o 59.963  2.3361 45.000  262.600 262.600 36.938   3.9611  35.125   3.9611  -0.03  -0.22  0.34  -0.09  1.512203       4.672214 
1 1 1 17  14 7  o 48.787  3.2342 42.887  67.200  67.200  19.185   4.3906  29.112   4.3906  0.27   0.63   0.07  -0.07  -10.17337      6.468433 
1 1 1 17  14 8  o 99.214  2.0435 93.236  16.800  16.800  92.823   5.7269  104.516  5.7269  0.60   0.18   -0.13 -0.09  -5.892509      4.087005 
1 1 1 17  14 9  o 53.073  2.7669 44.787  194.300 194.300 29.112   4.1520  27.394   4.1520  -0.07  -0.02  -0.03 -0.02  1.618603       5.533801 
1 1 1 17  14 10 o 18.855  5.5686 6.5666  0.0000  0.0000  3.6270   2.2430  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  14 11 o 111.891 2.2479 108.409 88.700  88.700  129.762  7.1109  121.219  7.1109  0.01   0.38   0.15  -0.01  3.817383       4.495764 
1 1 1 17  14 12 o 37.612  3.6248 30.552  68.100  68.100  18.946   3.6270  10.499   3.6270  0.43   1.08   0.17  -0.16  11.66855       7.249645 
1 1 1 17  14 13 f 26.290  4.6325 10.875  101.300 101.300 7.3972   3.4361  7.1109   3.4361  -0.00  0.02   0.06  0.03   0.5097599      9.264992 
1 1 1 17  14 14 o 94.503  2.2465 90.938  88.800  88.800  72.779   5.9178  108.000  5.9178  0.06   2.66   0.31  -0.01  -18.63449      4.493042 
1 1 1 17  14 15 o 136.007 2.3578 132.566 180.300 180.300 190.467  9.0676  180.636  9.0676  -0.15  -0.00  -0.03 -0.00  3.614197       4.715511 
1 1 1 17  14 16 o 124.493 2.3667 120.945 262.400 262.400 180.827  8.2563  132.005  8.2563  -0.58  -4.40  0.79  -0.21  19.60822       4.733346 
1 1 1 17  14 17 o 202.272 2.9135 197.145 142.500 142.500 392.721  16.656  430.042  16.656  -0.22  0.17   -0.00 0.02   -9.225250      5.827077 
1 1 1 17  14 18 f 109.837 2.2288 105.380 184.100 184.100 116.351  6.9200  125.801  6.9200  -0.11  -0.01  -0.01 -0.00  -4.301529      4.457504 
1 1 1 17  14 19 o 84.347  2.4016 79.098  182.000 182.000 60.944   5.6792  82.754   5.6792  -0.86  -0.03  -0.07 -0.00  -12.92870      4.803205 
1 1 1 17  14 20 o 48.369  3.0379 41.203  262.300 262.300 22.383   4.1520  24.769   4.1520  -0.05  -0.35  0.39  -0.11  -2.466675      6.075756 
1 1 1 17  14 21 o 75.887  2.2901 72.099  253.900 253.900 57.985   4.9156  57.698   4.9156  -0.00  -0.01  0.01  -0.01  0.1886673      4.580286 
1 1 1 17  14 22 o 18.908  8.0104 8.4305  0.0000  0.0000  0.3818   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  14 23 o 69.749  7.0475 67.000  0.0000  0.0000  49.824   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  14 24 o 45.470  9.0853 36.877  0.0000  0.0000  22.192   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  14 25 o 105.110 6.4019 101.348 0.0000  0.0000  113.058  13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  14 26 o 89.526  7.0632 86.960  0.0000  0.0000  82.610   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  14 27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  14 28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  14 29 o 22.886  9.7731 3.0771  0.0000  0.0000  0.8113   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  14 30 o 67.156  9.8069 61.673  0.0000  0.0000  48.535   13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  14 31 o 124.803 6.7302 120.471 0.0000  0.0000  161.498  16.799  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  15 0  o 254.278 3.1459 247.830 135.600 135.600 664.176  22.621  634.253  22.621  -0.23  0.23   -0.00 0.06   5.883896       6.291872 
1 1 1 17  15 1  o 159.445 2.3251 155.040 151.000 151.000 231.700  10.452  278.947  10.452  -2.97  1.65   -0.44 0.70   -14.81607      4.650115 
1 1 1 17  15 2  o 100.211 2.3589 97.561  308.400 308.400 121.792  6.5859  81.513   6.5859  2.40   -3.02  0.13  0.57   20.09719       4.717897 
1 1 1 17  15 3  o 74.944  2.5920 71.206  287.000 287.000 59.416   5.4883  53.308   5.4883  0.23   -0.76  0.53  0.36   4.075516       5.184035 
1 1 1 17  15 4  o 140.005 2.3875 136.251 112.000 112.000 189.178  9.4494  203.925  9.4494  -0.28  0.69   0.23  0.22   -5.266510      4.775012 
1 1 1 17  15 5  o 67.363  2.7205 62.728  15.600  15.600  32.930   5.0110  60.132   5.0110  2.44   0.68   -0.24 -0.14  -20.19122      5.441028 
1 1 1 17  15 6  o 58.005  2.5308 50.815  341.900 341.900 33.455   4.1520  34.027   4.1520  0.06   -0.02  -0.24 0.18   -0.4936562     5.061605 
1 1 1 17  15 7  o 32.851  4.4364 22.923  317.100 317.100 4.9633   4.0088  18.565   4.0088  1.31   -1.22  -0.02 0.23   -20.26054      8.872713 
1 1 1 17  15 8  o 173.119 2.3502 168.540 131.100 131.100 312.068  11.502  289.112  11.502  -0.68  0.78   0.05  0.38   6.629929       4.700397 
1 1 1 17  15 9  o 152.718 2.4871 148.809 253.100 253.100 225.735  10.738  242.295  10.738  -0.14  -0.46  0.11  -0.07  -5.421829      4.974160 
1 1 1 17  15 10 o 118.403 2.3943 113.923 207.100 207.100 138.400  8.0176  142.838  8.0176  -0.18  -0.09  -0.11 -0.15  -1.874260      4.788629 
1 1 1 17  15 11 o 170.702 2.5352 166.377 192.700 192.700 272.218  12.217  313.309  12.217  -0.40  -0.09  -0.02 -0.01  -12.03572      5.070305 
1 1 1 17  15 12 o 124.101 2.3526 120.750 348.300 348.300 157.967  8.2563  151.047  8.2563  0.45   -0.09  -0.40 0.17   2.788048       4.705183 
1 1 1 17  15 13 o 43.016  3.0343 28.611  23.900  23.900  16.608   3.6748  20.712   3.6748  0.22   0.10   -0.03 -0.04  -4.770649      6.068603 
1 1 1 17  15 14 f 222.449 2.9654 216.789 124.800 124.800 458.533  18.612  538.280  18.612  -0.78  1.12   0.04  0.10   -17.92479      5.930826 
1 1 1 17  15 15 o 16.664  6.2907 3.0477  0.0000  0.0000  2.0521   2.8634  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  15 16 o 73.133  2.4419 69.184  36.900  36.900  46.197   5.0110  61.803   5.0110  0.73   0.55   -0.03 -0.11  -10.66941      4.883894 
1 1 1 17  15 17 o 119.057 2.1563 115.991 348.800 348.800 149.663  7.2541  135.059  7.2541  0.58   -0.11  -0.13 0.05   6.133026       4.312650 
1 1 1 17  15 18 o 60.282  2.3305 56.502  166.300 166.300 39.897   3.9611  33.264   3.9611  -0.71  0.17   -0.25 0.13   5.502209       4.660930 
1 1 1 17  15 19 o 84.114  2.1266 79.156  14.300  14.300  72.302   5.0588  69.773   5.0588  0.10   0.03   -0.06 -0.03  1.503548       4.253178 
1 1 1 17  15 20 o 117.590 2.2608 114.530 321.500 321.500 117.354  7.4450  162.357  7.4450  2.05   -1.63  -0.06 0.24   -19.13596      4.521641 
1 1 1 17  15 21 o 192.768 3.2917 187.891 173.700 173.700 383.320  17.944  367.905  17.944  -0.13  0.01   -0.02 0.00   3.998306       6.583342 
1 1 1 17  15 22 o 66.463  8.7962 63.052  0.0000  0.0000  46.006   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  15 23 o 109.052 9.0151 106.291 0.0000  0.0000  124.799  19.662  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  15 24 o 52.159  14.785 49.230  0.0000  0.0000  31.975   16.131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  15 25 o 52.030  14.162 48.537  0.0000  0.0000  31.880   15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  15 26 o 219.508 12.936 213.952 0.0000  0.0000  536.753  56.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  15 27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  15 28 o 154.109 14.416 150.207 0.0000  0.0000  276.466  44.431  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  15 29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  16 0  o 123.951 2.5889 120.465 102.900 102.900 146.561  9.0676  162.023  9.0676  -0.18  0.79   0.26  0.13   -6.237389      5.177714 
1 1 1 17  16 1  o 64.157  2.5293 61.478  272.800 272.800 44.193   4.5815  38.513   4.5815  0.06   -1.16  1.14  0.11   4.425976       5.058520 
1 1 1 17  16 2  o 176.810 2.8263 172.360 65.700  65.700  302.093  14.126  326.099  14.126  0.15   0.33   0.03  -0.04  -6.788406      5.652590 
1 1 1 17  16 3  o 90.121  2.1044 86.865  224.000 224.000 89.530   5.3451  73.686   5.3451  -0.90  -0.87  -0.01 -0.30  8.790619       4.208859 
1 1 1 17  16 4  o 116.702 2.4204 113.745 298.800 298.800 116.972  7.9222  157.824  7.9222  0.86   -1.56  0.09  0.14   -17.50260      4.840816 
1 1 1 17  16 5  o 161.107 2.3044 157.199 125.800 125.800 265.012  10.499  255.706  10.499  -0.32  0.45   0.18  0.55   2.888214       4.608747 
1 1 1 17  16 6  o 95.253  2.3045 91.763  288.200 288.200 87.001   6.2041  95.114   6.2041  0.14   -0.41  0.13  0.10   -4.258690      4.609049 
1 1 1 17  16 7  o 87.697  2.6187 83.994  105.000 105.000 80.749   6.4905  73.781   6.4905  -0.11  0.41   0.17  0.10   3.972588       5.237327 
1 1 1 17  16 8  o 87.739  2.1934 84.033  215.000 215.000 74.450   5.4405  80.033   5.4405  -0.16  -0.11  -0.02 -0.05  -3.181999      4.386803 
1 1 1 17  16 9  o 84.015  2.2350 79.397  331.300 331.300 76.788   5.2974  65.096   5.2974  0.59   -0.33  -0.08 0.12   6.958511       4.469983 
1 1 1 17  16 10 o 63.461  2.5650 57.146  196.100 196.100 35.984   4.5815  45.195   4.5815  -0.76  -0.22  -0.17 -0.11  -7.257015      5.130008 
1 1 1 17  16 11 o 55.001  2.7315 50.116  322.600 322.600 31.450   4.2474  29.398   4.2474  0.16   -0.12  -0.05 0.19   1.865543       5.462990 
1 1 1 17  16 12 o 41.145  3.4200 26.283  160.700 160.700 15.224   3.9611  19.042   3.9611  -0.13  0.05   -0.02 0.01   -4.639645      6.840061 
1 1 1 17  16 13 o 94.741  2.2977 91.729  44.500  44.500  88.719   6.1564  91.582   6.1564  0.02   0.02   -0.00 -0.01  -1.511200      4.595315 
1 1 1 17  16 14 o 39.504  3.5474 29.524  232.500 232.500 22.764   3.6270  10.356   3.6270  -1.14  -1.48  0.08  -0.30  16.12215       7.094738 
1 1 1 17  16 15 o 106.042 2.3390 102.276 339.500 339.500 112.772  7.0154  113.201  7.0154  0.02   -0.01  -0.10 0.09   -0.2025223     4.678022 
1 1 1 17  16 16 o 29.875  6.1214 12.946  0.0000  0.0000  9.4016   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  16 17 o 68.093  2.4292 64.119  95.900  95.900  48.058   4.6770  45.242   4.6770  -0.01  0.13   0.05  0.01   2.067566       4.858462 
1 1 1 17  16 18 o 94.581  2.4548 91.673  266.700 266.700 80.558   6.5382  99.934   6.5382  -0.04  -0.75  0.07  -0.01  -10.24306      4.909653 
1 1 1 17  16 19 o 18.327  6.2180 7.7991  0.0000  0.0000  3.1975   2.7203  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  16 20 o 50.056  3.5277 46.468  0.0000  0.0000  25.246   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  16 21 o 64.379  4.1884 57.277  0.0000  0.0000  41.902   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  16 22 o 130.672 8.1079 127.363 0.0000  0.0000  178.440  21.189  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  16 23 o 102.840 6.3809 100.168 0.0000  0.0000  108.668  13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  16 24 o 41.649  13.806 22.445  0.0000  0.0000  19.710   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  16 25 o 60.668  14.200 57.061  0.0000  0.0000  44.002   16.942  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  16 26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  16 27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  17 0  o 132.140 2.2042 128.773 192.200 192.200 192.710  8.2085  158.587  8.2085  -1.64  -0.35  -0.23 -0.11  12.91161       4.408326 
1 1 1 17  17 1  o 26.834  6.1717 20.223  0.0000  0.0000  7.5881   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  17 2  o 71.644  2.6769 67.665  97.400  97.400  65.287   5.2974  39.516   5.2974  -0.13  1.04   0.06  0.02   17.98542       5.353725 
1 1 1 17  17 3  o 79.869  2.0714 76.259  337.300 337.300 61.612   4.6770  66.432   4.6770  0.23   -0.10  -0.07 0.07   -3.017517      4.142887 
1 1 1 17  17 4  o 153.893 2.7260 149.920 70.300  70.300  258.092  11.836  219.101  11.836  0.49   1.37   0.18  -0.15  12.66806       5.452032 
1 1 1 17  17 5  o 71.990  2.1544 67.986  121.100 121.100 68.293   4.2474  37.941   4.2474  -1.54  2.56   0.14  0.27   21.08105       4.308813 
1 1 1 17  17 6  o 38.435  3.6855 33.011  265.000 265.000 11.072   3.7702  19.805   3.7702  -0.05  -0.54  0.05  -0.01  -11.80778      7.370905 
1 1 1 17  17 7  o 46.480  3.6047 37.566  226.300 226.300 19.949   4.7247  23.814   4.7247  -0.16  -0.17  0.00  -0.07  -4.158409      7.209350 
1 1 1 17  17 8  o 114.881 2.1766 111.937 292.400 292.400 140.404  7.0632  124.846  7.0632  0.20   -0.49  0.05  0.05   6.771362       4.353127 
1 1 1 17  17 9  o 24.058  6.0513 2.5665  0.0000  0.0000  6.1087   2.9112  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  17 10 f 103.127 2.3280 100.453 109.700 109.700 90.962   6.7291  124.035  6.7291  -0.86  2.40   0.26  0.21   -16.03500      4.655985 
1 1 1 17  17 11 o 49.501  2.9682 43.751  243.700 243.700 25.914   4.1520  23.528   4.1520  -0.07  -0.15  0.05  -0.06  2.410278       5.936329 
1 1 1 17  17 12 o 19.684  6.1999 7.4007  0.0000  0.0000  3.9134   2.7203  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  17 13 o 79.856  2.5686 77.717  359.700 359.700 57.269   5.7746  71.491   5.7746  1.69   -0.01  -0.52 0.01   -8.904617      5.137186 
1 1 1 17  17 14 o 79.464  2.3997 73.633  359.900 359.900 62.423   5.3928  64.618   5.3928  0.08   -0.00  -0.05 0.00   -1.381325      4.799327 
1 1 1 17  17 15 o 37.878  3.7169 31.641  0.0000  0.0000  14.460   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  17 16 o 83.172  2.4109 81.023  86.500  86.500  84.472   5.5837  56.267   5.5837  0.09   1.45   0.10  -0.01  16.95585       4.821848 
1 1 1 17  17 17 o 108.989 4.1818 106.229 0.0000  0.0000  120.074  9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  17 18 o 116.172 5.7513 113.230 0.0000  0.0000  137.923  13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  17 19 o 56.072  7.9154 50.895  0.0000  0.0000  32.786   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  17 20 o 133.084 6.1500 129.715 0.0000  0.0000  181.686  16.369  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  17 21 o 24.650  11.148 19.743  0.0000  0.0000  -4.0565  11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  17 22 o 48.231  13.671 39.046  0.0000  0.0000  27.632   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  17 23 f 66.561  10.146 61.123  0.0000  0.0000  47.915   13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  17 24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  18 0  f 66.228  2.7541 63.263  159.600 159.600 46.388   5.1542  42.045   5.1542  -0.23  0.09   -0.07 0.06   3.278740       5.508134 
1 1 1 17  18 1  o 103.860 2.1800 101.225 56.900  56.900  101.891  6.3950  115.063  6.3950  0.45   0.69   0.09  -0.20  -6.341164      4.360003 
1 1 1 17  18 2  o 85.628  2.1748 82.688  284.400 284.400 66.909   5.2496  80.749   5.2496  0.27   -1.07  0.21  0.11   -8.081444      4.349602 
1 1 1 17  18 3  o 79.062  2.6167 76.227  143.700 143.700 70.345   5.8223  55.933   5.8223  -0.59  0.44   -0.03 0.09   9.114838       5.233385 
1 1 1 17  18 4  o 30.967  4.5464 18.644  0.0000  0.0000  9.6880   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  18 5  o 97.643  2.3539 94.377  97.500  97.500  111.197  6.4428  81.656   6.4428  -0.25  1.91   0.21  0.06   15.12709       4.707892 
1 1 1 17  18 6  o 35.294  3.9213 29.125  0.0000  0.0000  12.551   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  18 7  o 62.148  2.6093 59.161  281.600 281.600 41.043   4.5815  36.795   4.5815  0.03   -0.13  0.02  0.01   3.417217       5.218681 
1 1 1 17  18 8  o 51.639  2.7548 48.283  279.700 279.700 32.596   3.9611  21.714   3.9611  0.27   -1.59  0.35  0.12   10.53572       5.509517 
1 1 1 17  18 9  o 41.075  3.0954 33.370  266.100 266.100 18.994   3.5793  15.224   3.5793  -0.04  -0.55  0.25  -0.03  4.589417       6.190711 
1 1 1 17  18 10 f 67.461  3.8201 63.172  0.0000  0.0000  45.911   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  18 11 o 55.026  5.2038 48.976  0.0000  0.0000  30.782   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  18 12 o 144.488 4.3104 140.829 0.0000  0.0000  211.179  12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  18 13 o 63.191  5.2866 59.816  0.0000  0.0000  40.661   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  18 14 o 35.381  9.3624 32.167  0.0000  0.0000  13.745   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  18 15 o 78.447  5.0798 73.651  0.0000  0.0000  62.614   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  18 16 o 65.670  6.8675 61.784  0.0000  0.0000  44.527   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  18 17 o 77.614  7.4709 75.020  0.0000  0.0000  62.757   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  18 18 o 53.200  13.890 46.854  0.0000  0.0000  33.789   14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  18 19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  18 20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  18 21 o 49.824  13.572 41.075  0.0000  0.0000  29.828   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  19 0  o 93.953  2.1572 91.683  165.300 165.300 93.301   5.7269  84.376   5.7269  -0.79  0.21   -0.33 0.18   4.749413       4.314301 
1 1 1 17  19 1  o 53.067  2.7990 41.647  42.400  42.400  27.585   4.1997  29.303   4.1997  0.07   0.07   -0.01 -0.06  -1.618759      5.597954 
1 1 1 17  19 2  o 98.082  2.5347 95.416  225.400 225.400 78.124   6.9200  117.831  6.9200  -1.44  -1.46  0.00  -0.15  -20.24154      5.069348 
1 1 1 17  19 3  o 112.382 3.9706 109.538 0.0000  0.0000  127.566  8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  19 4  o 15.287  6.9556 5.8896  0.0000  0.0000  -2.6725  4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  19 5  o 77.087  3.9313 73.641  0.0000  0.0000  60.037   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  19 6  o 28.136  8.6102 17.275  0.0000  0.0000  8.3994   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  19 7  o 111.831 4.5663 108.998 0.0000  0.0000  126.851  10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  19 8  o 38.225  7.1320 26.803  0.0000  0.0000  15.558   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  19 9  o 24.299  8.9176 8.2085  0.0000  0.0000  5.2019   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  19 10 o 47.106  6.3827 43.140  0.0000  0.0000  22.812   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  19 11 o 25.498  7.8972 21.186  0.0000  0.0000  6.8245   4.4383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  19 12 o 72.072  6.1251 65.949  0.0000  0.0000  53.451   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  19 13 o 38.941  8.0553 32.883  0.0000  0.0000  16.465   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  19 14 o 27.709  8.4485 19.625  0.0000  0.0000  8.2085   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  19 15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  19 16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 17  20 0  o 28.432  9.9005 23.139  0.0000  0.0000  8.1131   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  20 1  o 71.178  4.4253 62.452  0.0000  0.0000  51.447   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  20 2  o 28.327  8.9202 20.162  0.0000  0.0000  8.5426   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  20 3  o 101.160 4.1044 98.468  0.0000  0.0000  103.704  8.3040  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  20 4  o 64.088  5.8456 59.034  0.0000  0.0000  42.188   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  20 5  o 29.660  9.5631 17.281  0.0000  0.0000  9.3539   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  20 6  o 24.504  9.6654 15.058  0.0000  0.0000  4.2474   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  20 7  o 60.943  5.9515 57.399  0.0000  0.0000  38.179   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  20 8  o 64.337  5.6005 56.569  0.0000  0.0000  42.427   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  20 9  o 91.748  5.0196 87.891  0.0000  0.0000  85.903   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  20 10 o 68.961  6.1246 63.149  0.0000  0.0000  49.060   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 17  20 11 o 39.301  9.8470 22.978  0.0000  0.0000  17.372   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  0  0  o 357.485 7.0482 357.484 0.0000  0.0000  1280.82  50.349  1280.82  50.349  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  1  o 447.564 9.6280 447.564 0.0000  0.0000  2009.95  86.094  2009.95  86.094  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  2  f 116.815 3.7466 1.7269  0.0000  0.0000  136.920  8.7335  136.920  8.7335  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  3  o 397.061 8.5546 397.061 0.0000  0.0000  1581.29  67.864  1581.29  67.864  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  4  o 154.283 5.3812 137.742 0.0000  0.0000  239.050  16.560  239.050  16.560  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  5  o 181.585 5.5173 177.694 0.0000  0.0000  330.871  19.996  330.871  19.996  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  6  o 45.505  4.3746 7.1580  0.0000  0.0000  21.285   3.9134  21.285   3.9134  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  7  o 170.500 5.7242 170.304 0.0000  0.0000  291.928  19.471  291.928  19.471  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  8  o 135.054 4.6946 133.209 0.0000  0.0000  183.165  12.647  183.165  12.647  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  9  o 326.118 8.7578 326.118 0.0000  0.0000  1068.06  57.030  1068.06  57.030  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  10 o 77.335  4.5689 47.012  0.0000  0.0000  60.466   7.0154  60.466   7.0154  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  11 o 95.589  3.8832 93.491  0.0000  0.0000  91.869   7.3972  91.869   7.3972  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  12 f 46.742  6.3047 19.468  0.0000  0.0000  23.051   5.7269  23.051   5.7269  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  13 o 62.588  5.4151 26.893  0.0000  0.0000  40.088   6.6814  40.088   6.6814  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  14 o 503.966 10.735 503.966 0.0000  0.0000  2554.67  108.095 2554.67  108.095 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  15 o 158.238 4.6535 158.238 0.0000  0.0000  251.267  14.699  251.267  14.699  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  16 o 83.101  4.8000 79.542  0.0000  0.0000  69.820   7.9222  69.820   7.9222  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  17 o 189.635 4.9906 189.634 0.0000  0.0000  360.842  18.899  360.842  18.899  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  18 o 256.238 6.0232 256.238 0.0000  0.0000  658.974  30.830  658.974  30.830  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  19 o 268.969 6.4223 268.969 0.0000  0.0000  726.360  34.505  726.360  34.505  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  20 o 95.380  4.7535 94.846  0.0000  0.0000  91.773   9.0199  91.773   9.0199  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  21 o 129.719 4.8342 129.359 0.0000  0.0000  169.230  12.504  169.230  12.504  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  22 o 209.279 5.9855 209.279 0.0000  0.0000  440.112  25.007  440.112  25.007  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  23 o 56.632  7.4513 47.703  0.0000  0.0000  33.836   8.2085  33.836   8.2085  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  24 o 444.177 9.0552 444.177 0.0000  0.0000  1987.28  80.367  1987.28  80.367  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  25 o 185.305 5.0950 185.305 0.0000  0.0000  344.806  18.851  344.806  18.851  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  26 o 44.180  11.394 7.6158  0.0000  0.0000  23.146   8.6858  23.146   8.6858  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  27 o 77.607  4.8353 75.037  0.0000  0.0000  61.039   7.4450  61.039   7.4450  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  28 o 103.798 5.7147 103.723 0.0000  0.0000  109.002  11.788  109.002  11.788  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  29 o 125.489 5.7302 125.486 0.0000  0.0000  158.921  14.317  158.921  14.317  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  30 o 21.083  12.543 4.1844  0.0000  0.0000  5.2019   9.0676  5.2019   9.0676  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  31 o 67.183  19.047 67.128  0.0000  0.0000  56.171   22.144  56.171   22.144  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  32 o 84.824  15.173 84.802  0.0000  0.0000  79.795   23.433  79.795   23.433  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  33 o 121.719 8.9781 121.719 0.0000  0.0000  152.335  21.619  152.335  21.619  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  34 o 64.031  21.385 64.021  0.0000  0.0000  55.360   24.339  55.360   24.339  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  35 o 16.988  12.039 0.9224  0.0000  0.0000  -15.6058 15.653  -15.6058 15.653  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  36 o 72.174  21.665 72.174  0.0000  0.0000  68.579   27.203  68.579   27.203  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  37 o 38.656  20.216 38.443  0.0000  0.0000  24.387   20.283  24.387   20.283  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 18  0  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  0  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  0  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  0  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  0  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  1  0  o 74.184  1.5717 67.712  163.300 163.300 75.929   3.1498  37.511   3.1498  -8.85  2.65   -1.69 1.11   25.89355       3.143425 
1 1 1 18  1  1  o 161.255 2.2238 151.038 19.600  19.600  239.384  10.118  281.763  10.118  1.76   0.63   -0.29 -0.24  -13.14041      4.447627 
1 1 1 18  1  2  o 738.650 7.6383 719.710 346.100 346.100 5277.14  159.494 5694.58  159.494 1.93   -0.47  -0.31 0.16   -28.25714      15.27666 
1 1 1 18  1  3  o 214.387 3.0722 186.512 205.500 205.500 482.777  18.612  437.773  18.612  -1.34  -0.64  -0.29 -0.36  10.49593       6.144388 
1 1 1 18  1  4  o 270.567 3.8113 260.948 164.800 164.800 713.809  29.159  752.466  29.159  -0.38  0.10   -0.07 0.04   -7.143616      7.622595 
1 1 1 18  1  5  o 234.290 3.3803 228.057 328.400 328.400 574.884  22.383  524.679  22.383  1.13   -0.69  -0.17 0.34   10.71442       6.760550 
1 1 1 18  1  6  o 169.378 2.7744 158.607 339.700 339.700 333.353  13.172  244.300  13.172  6.94   -2.57  -0.91 0.78   26.28836       5.548851 
1 1 1 18  1  7  o 250.374 3.4707 244.022 171.800 171.800 622.799  24.578  632.535  24.578  -0.35  0.05   -0.62 0.18   -1.944244      6.941461 
1 1 1 18  1  8  o 397.149 5.1793 387.093 131.800 131.800 1560.05  58.176  1603.86  58.176  -0.08  0.09   0.00  0.02   -5.515656      10.35868 
1 1 1 18  1  9  o 60.194  2.3840 45.806  301.400 301.400 34.839   4.0565  37.702   4.0565  0.21   -0.35  0.18  0.35   -2.378510      4.768054 
1 1 1 18  1  10 o 390.927 4.2735 380.952 120.300 120.300 1558.19  47.247  1505.03  47.247  -0.25  0.43   0.07  0.12   6.799835       8.546947 
1 1 1 18  1  11 o 253.657 3.0625 245.179 317.500 317.500 587.579  21.905  703.453  21.905  5.04   -4.62  -0.13 1.51   -22.84070      6.125042 
1 1 1 18  1  12 o 91.798  2.0291 77.909  61.600  61.600  92.728   5.2496  76.311   5.2496  0.82   1.52   0.24  -0.37  8.941948       4.058139 
1 1 1 18  1  13 o 28.478  5.0206 0.8294  327.900 327.900 7.0632   4.0565  9.8789   4.0565  0.31   -0.19  -0.09 0.19   -4.587757      10.04112 
1 1 1 18  1  14 o 228.163 2.8397 222.415 127.700 127.700 520.908  18.326  521.576  18.326  -0.00  0.01   0.01  0.05   -0.1464233     5.679490 
1 1 1 18  1  15 o 185.012 2.4399 178.282 100.500 100.500 318.224  12.742  367.953  12.742  -0.47  2.52   0.46  0.18   -13.43930      4.879717 
1 1 1 18  1  16 o 139.200 2.0501 134.263 238.300 238.300 202.827  8.0654  185.217  8.0654  -1.00  -1.62  0.47  -0.95  6.325500       4.100219 
1 1 1 18  1  17 o 151.948 2.3480 146.637 309.500 309.500 248.881  10.070  214.090  10.070  2.58   -3.12  0.31  1.60   11.44827       4.696076 
1 1 1 18  1  18 o 103.958 2.0849 90.803  236.500 236.500 118.928  6.1087  97.930   6.1087  -0.86  -1.30  0.11  -0.26  10.09960       4.169790 
1 1 1 18  1  19 o 71.605  2.3689 58.671  173.100 173.100 45.433   4.7724  57.603   4.7724  -1.85  0.23   -0.65 0.16   -8.497749      4.737765 
1 1 1 18  1  20 o 57.641  2.7517 45.166  61.600  61.600  33.598   4.4861  32.977   4.4861  0.04   0.07   0.18  -0.27  0.5381699      5.503427 
1 1 1 18  1  21 o 111.536 2.2550 106.785 283.500 283.500 120.408  7.1109  128.807  7.1109  0.20   -0.84  0.63  0.32   -3.765358      4.510031 
1 1 1 18  1  22 o 223.966 2.7593 218.451 83.300  83.300  524.965  17.467  480.820  17.467  0.22   1.92   0.60  -0.14  9.855225       5.518696 
1 1 1 18  1  23 o 89.643  2.5742 83.479  143.000 143.000 107.045  6.2996  57.746   6.2996  -6.81  5.14   -0.40 1.39   27.49749       5.148355 
1 1 1 18  1  24 o 204.270 2.6268 199.101 311.500 311.500 415.724  15.176  420.497  15.176  0.05   -0.06  0.01  0.07   -1.168152      5.253527 
1 1 1 18  1  25 o 234.894 3.2781 228.941 0.9000  0.9000  528.926  21.762  578.607  21.762  0.78   0.01   -0.10 -0.00  -10.57513      6.556109 
1 1 1 18  1  26 f 50.404  3.6754 35.844  105.500 105.500 22.096   5.2019  29.159   5.2019  -0.18  0.63   0.16  0.10   -7.006584      7.350819 
1 1 1 18  1  27 o 169.724 2.6660 165.072 134.300 134.300 276.943  12.790  300.757  12.790  -0.94  0.96   0.01  0.57   -7.015594      5.332021 
1 1 1 18  1  28 o 65.665  3.7054 58.673  299.400 299.400 46.006   6.8723  40.709   6.8723  0.23   -0.40  0.16  0.27   4.033634       7.410799 
1 1 1 18  1  29 o 114.927 2.7022 107.334 126.400 126.400 128.664  8.7812  136.252  8.7812  -0.24  0.32   0.08  0.25   -3.301285      5.404470 
1 1 1 18  1  30 o 87.325  2.8822 81.986  83.900  83.900  72.397   7.1109  80.749   7.1109  0.01   0.13   0.01  -0.00  -4.781990      5.764484 
1 1 1 18  1  31 o 67.420  10.901 63.009  0.0000  0.0000  46.722   14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  1  32 o 176.758 6.0209 172.282 0.0000  0.0000  315.504  21.285  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  1  33 o 96.290  10.036 93.557  0.0000  0.0000  95.591   19.328  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  1  34 o 52.730  9.7330 39.853  0.0000  0.0000  29.589   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  1  35 o 32.904  14.017 22.524  0.0000  0.0000  2.3385   16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  1  36 f 41.919  15.844 30.198  0.0000  0.0000  16.274   18.183  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  1  37 o 46.571  17.393 41.098  0.0000  0.0000  22.001   21.762  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  1  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  1  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  1  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  1  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  1  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  2  0  o 421.151 4.5009 410.882 311.100 311.100 1720.17  53.594  1834.42  53.594  1.13   -1.30  0.07  0.54   -13.56421      9.001890 
1 1 1 18  2  1  o 427.002 4.5976 416.180 40.300  40.300  1764.60  55.503  1889.87  55.503  1.00   0.84   -0.04 -0.27  -14.66922      9.195273 
1 1 1 18  2  2  o 143.116 2.4447 136.586 215.300 215.300 191.230  9.8789  219.101  9.8789  -1.56  -1.11  -0.25 -0.71  -9.737183      4.889451 
1 1 1 18  2  3  o 363.342 4.6065 353.786 146.900 146.900 1256.10  47.295  1391.01  47.295  -1.63  1.06   -0.15 0.35   -18.56595      9.213091 
1 1 1 18  2  4  o 399.554 5.0295 388.707 355.700 355.700 1708.71  56.744  1495.19  56.744  4.10   -0.31  -0.91 0.14   26.71948       10.05907 
1 1 1 18  2  5  o 168.557 2.7690 157.896 210.000 210.000 262.912  13.172  306.579  13.172  -2.87  -1.66  -0.50 -0.86  -12.95335      5.537924 
1 1 1 18  2  6  f 487.330 6.2526 474.997 210.300 210.300 2299.73  86.142  2470.87  86.142  -0.64  -0.37  -0.04 -0.07  -17.55881      12.50513 
1 1 1 18  2  7  o 337.362 4.5413 329.491 281.100 281.100 1137.93  43.333  1143.42  43.333  0.02   -0.11  0.51  0.21   -0.8134155     9.082666 
1 1 1 18  2  8  o 410.670 5.4071 400.201 334.200 334.200 1615.70  62.757  1769.90  62.757  2.04   -0.99  -0.33 0.42   -18.77380      10.81424 
1 1 1 18  2  9  o 656.786 8.3931 640.182 186.900 186.900 4376.49  155.915 4319.84  155.915 -0.15  -0.02  -0.09 -0.02  4.312622       16.78630 
1 1 1 18  2  10 o 277.454 3.2469 269.288 10.600  10.600  697.440  25.389  847.866  25.389  7.17   1.35   -1.22 -0.47  -27.10831      6.493791 
1 1 1 18  2  11 o 123.635 2.1709 112.122 263.700 263.700 158.253  7.5881  147.754  7.5881  -0.13  -1.19  0.94  -0.21  4.246078       4.341797 
1 1 1 18  2  12 o 134.307 2.1696 123.239 63.300  63.300  162.310  8.2085  199.678  8.2085  1.68   3.34   0.52  -0.71  -13.91138      4.339104 
1 1 1 18  2  13 o 109.711 2.0685 103.651 175.900 175.900 108.763  6.3950  132.721  6.3950  -2.45  0.18   -0.59 0.09   -10.91843      4.137044 
1 1 1 18  2  14 o 367.746 4.1418 358.315 311.900 311.900 1418.50  43.047  1295.14  43.047  1.08   -1.21  0.03  0.23   16.77338       8.283625 
1 1 1 18  2  15 o 280.266 3.3432 272.821 223.800 223.800 756.379  26.487  818.325  26.487  -1.78  -1.71  -0.04 -0.93  -11.05127      6.686498 
1 1 1 18  2  16 o 134.649 2.1178 128.840 1.1000  1.1000  181.924  8.0654  181.017  8.0654  0.06   0.00   -0.39 -0.02  0.3367310      4.235512 
1 1 1 18  2  17 o 117.275 2.1600 111.681 242.200 242.200 131.146  7.1586  144.365  7.1586  -0.24  -0.46  0.06  -0.09  -5.636124      4.319999 
1 1 1 18  2  18 o 121.732 2.0939 115.379 72.600  72.600  153.481  7.2063  143.268  7.2063  0.20   0.63   0.25  -0.17  4.194847       4.187818 
1 1 1 18  2  19 o 247.847 3.5083 241.836 24.800  24.800  590.538  24.578  642.080  24.578  1.34   0.62   -0.27 -0.32  -10.39793      7.016696 
1 1 1 18  2  20 o 124.715 2.1842 116.657 287.300 287.300 142.743  7.6836  169.277  7.6836  0.79   -2.55  0.68  0.47   -10.63805      4.368309 
1 1 1 18  2  21 o 174.888 2.4902 170.814 11.500  11.500  296.033  12.313  316.888  12.313  1.37   0.28   -0.74 -0.31  -5.962509      4.980474 
1 1 1 18  2  22 o 231.351 3.0423 225.447 282.700 282.700 521.099  19.901  552.359  19.901  0.11   -0.50  0.09  0.04   -6.755814      6.084517 
1 1 1 18  2  23 o 75.986  2.6209 67.134  34.200  34.200  56.410   5.6314  59.321   5.6314  0.08   0.06   -0.01 -0.04  -1.915611      5.241761 
1 1 1 18  2  24 o 269.834 3.3427 262.927 120.900 120.900 692.333  25.485  769.646  25.485  -1.14  1.91   0.22  0.42   -14.32602      6.685381 
1 1 1 18  2  25 o 230.844 3.1447 224.901 330.000 330.000 554.745  20.521  514.513  20.521  0.98   -0.57  -0.15 0.27   8.713959       6.289327 
1 1 1 18  2  26 o 129.843 2.5486 126.215 114.900 114.900 148.708  9.3062  190.419  9.3062  -1.48  3.19   0.46  0.54   -16.06201      5.097199 
1 1 1 18  2  27 f 129.431 2.6440 123.346 349.800 349.800 185.742  9.6403  150.951  9.6403  1.43   -0.26  -0.17 0.06   13.43993       5.288010 
1 1 1 18  2  28 o 44.468  8.4614 26.663  0.0000  0.0000  20.665   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  2  29 o 106.011 2.6575 100.801 103.800 103.800 127.089  7.9222  99.123   7.9222  -0.26  1.08   0.11  0.06   13.19032       5.315001 
1 1 1 18  2  30 o 33.663  10.149 25.026  0.0000  0.0000  11.692   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  2  31 o 63.808  11.733 53.332  0.0000  0.0000  43.286   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  2  32 o 108.112 6.9746 104.612 0.0000  0.0000  118.451  15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  2  33 o 101.200 8.4413 97.089  0.0000  0.0000  104.754  17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  2  34 o 44.834  16.249 29.056  0.0000  0.0000  19.662   18.803  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  2  35 f 37.045  14.808 32.257  0.0000  0.0000  9.4971   16.560  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  2  36 o 93.508  11.432 91.139  0.0000  0.0000  92.919   21.380  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  2  37 o 146.187 10.692 142.486 0.0000  0.0000  226.164  31.259  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  2  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  2  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  2  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  2  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  2  42 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  3  0  o 388.019 4.2253 377.376 69.600  69.600  1611.93  46.292  1407.67  46.292  1.60   4.30   0.72  -0.62  26.32077       8.450662 
1 1 1 18  3  1  o 254.714 2.9482 247.840 191.200 191.200 636.639  21.237  662.124  21.237  -0.63  -0.12  -0.34 -0.14  -5.002594      5.896482 
1 1 1 18  3  2  f 48.413  3.7483 30.112  227.500 227.500 19.090   5.0588  28.300   5.0588  -1.81  -1.98  0.15  -1.72  -9.512688      7.496610 
1 1 1 18  3  3  o 311.572 4.2729 303.676 311.100 311.100 964.313  37.654  980.778  37.654  0.02   -0.03  0.00  0.00   -2.642212      8.545794 
1 1 1 18  3  4  o 293.809 3.8354 286.103 29.100  29.100  915.777  31.832  814.793  31.832  2.28   1.27   -0.27 -0.44  17.18527       7.670787 
1 1 1 18  3  5  o 48.826  3.0291 18.672  196.800 196.800 27.346   4.1520  20.617   4.1520  -0.68  -0.21  -0.15 -0.10  6.890930       6.058146 
1 1 1 18  3  6  o 269.976 3.6569 263.288 225.800 225.800 747.120  27.919  712.950  27.919  -0.70  -0.72  0.01  -0.52  6.328430       7.313801 
1 1 1 18  3  7  o 398.927 5.2513 388.675 33.300  33.300  1541.68  59.226  1651.83  59.226  1.08   0.71   -0.12 -0.28  -13.80542      10.50258 
1 1 1 18  3  8  o 336.442 4.6354 326.216 221.300 221.300 1204.60  44.049  1066.92  44.049  -3.80  -3.33  -0.23 -1.76  20.46176       9.270792 
1 1 1 18  3  9  o 236.891 3.3843 228.152 210.100 210.100 577.891  22.669  546.297  22.669  -0.66  -0.38  -0.12 -0.21  6.668350       6.768575 
1 1 1 18  3  10 o 106.403 1.8831 94.320  80.100  80.100  99.027   5.6314  128.473  5.6314  0.52   3.02   0.51  -0.18  -13.83692      3.766233 
1 1 1 18  3  11 o 208.278 2.6851 198.165 231.300 231.300 408.757  15.797  460.537  15.797  -1.44  -1.79  0.11  -0.49  -12.43068      5.370167 
1 1 1 18  3  12 o 428.532 4.6898 418.175 197.700 197.700 1816.90  56.839  1868.40  56.839  -1.16  -0.37  -0.98 -0.70  -6.008240      9.379580 
1 1 1 18  3  13 o 197.271 3.2123 191.294 47.200  47.200  432.046  17.849  349.722  17.849  3.54   3.82   0.08  -1.11  20.86568       6.424699 
1 1 1 18  3  14 o 122.320 2.0972 117.436 40.300  40.300  153.481  7.2541  146.036  7.2541  0.78   0.66   -0.22 -1.31  3.043221       4.194400 
1 1 1 18  3  15 f 108.029 2.0930 102.322 43.600  43.600  118.022  6.3950  115.588  6.3950  0.02   0.02   -0.00 -0.01  1.126518       4.186069 
1 1 1 18  3  16 o 53.773  2.9749 42.977  354.800 354.800 24.769   4.4861  33.502   4.4861  1.90   -0.17  -0.89 0.16   -8.120659      5.949783 
1 1 1 18  3  17 o 71.393  2.4738 57.480  61.700  61.700  44.574   4.9633  57.937   4.9633  0.97   1.80   0.36  -0.54  -9.358627      4.947695 
1 1 1 18  3  18 o 109.862 2.2336 97.839  188.900 188.900 141.215  6.8723  102.034  6.8723  -5.67  -0.89  -1.31 -0.42  17.83215       4.467181 
1 1 1 18  3  19 o 255.129 3.6321 248.550 90.700  90.700  633.203  26.201  673.100  26.201  -0.01  0.75   0.20  0.01   -7.819031      7.264210 
1 1 1 18  3  20 o 71.894  2.3248 63.595  169.100 169.100 49.776   4.7247  53.785   4.7247  -0.16  0.03   -0.04 0.02   -2.788017      4.649559 
1 1 1 18  3  21 o 220.257 2.8579 214.680 164.800 164.800 476.000  17.801  496.521  17.801  -0.19  0.05   -0.03 0.01   -4.658493      5.715761 
1 1 1 18  3  22 o 162.815 2.4247 158.707 173.700 173.700 238.334  11.120  294.219  11.120  -3.51  0.39   -0.59 0.13   -17.16206      4.849465 
1 1 1 18  3  23 f 308.170 3.5926 300.373 297.200 297.200 929.999  31.307  976.912  31.307  0.14   -0.27  0.02  0.03   -7.611511      7.185150 
1 1 1 18  3  24 o 130.338 2.2339 126.698 318.300 318.300 186.315  8.2085  154.674  8.2085  0.83   -0.74  -0.01 0.11   12.13808       4.467791 
1 1 1 18  3  25 o 208.547 2.6864 203.316 107.100 107.100 442.545  15.844  429.183  15.844  -0.07  0.24   0.08  0.05   3.203766       5.372736 
1 1 1 18  3  26 o 123.037 2.5809 118.666 21.900  21.900  143.745  8.9721  159.876  8.9721  0.39   0.16   -0.05 -0.04  -6.555214      5.161857 
1 1 1 18  3  27 o 132.733 2.4790 128.617 71.400  71.400  178.965  9.3062  174.097  9.3062  0.04   0.12   0.06  -0.05  1.833694       4.958019 
1 1 1 18  3  28 o 122.092 2.6592 117.284 167.900 167.900 161.021  9.1630  138.304  9.1630  -0.49  0.10   -0.05 0.02   9.303101       5.318423 
1 1 1 18  3  29 o 71.445  3.2216 67.760  157.400 157.400 55.933   6.4905  46.770   6.4905  -0.05  0.02   -0.00 0.00   6.412628       6.443196 
1 1 1 18  3  30 o 37.118  13.383 23.015  0.0000  0.0000  12.265   12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  3  31 o 114.065 6.4014 109.126 0.0000  0.0000  131.480  14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  3  32 o 45.523  14.652 38.961  0.0000  0.0000  21.762   15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  3  33 o 40.049  13.177 30.911  0.0000  0.0000  16.560   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  3  34 o 27.234  12.668 17.963  0.0000  0.0000  -12.7423 16.703  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  3  35 o 146.309 6.3933 142.604 0.0000  0.0000  217.860  18.708  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  3  36 o 44.533  17.724 28.511  0.0000  0.0000  16.942   23.623  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  3  37 o 67.554  15.173 61.579  0.0000  0.0000  53.021   19.996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  3  38 o 51.852  12.046 47.104  0.0000  0.0000  30.305   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  3  39 o 38.261  16.126 34.000  0.0000  0.0000  8.6858   21.094  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  3  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  3  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  4  0  o 184.633 2.4731 177.939 72.100  72.100  368.239  12.885  315.027  12.885  1.97   6.12   2.20  -1.59  14.41031       4.946178 
1 1 1 18  4  1  o 356.949 4.6234 347.925 2.7000  2.7000  1257.72  46.674  1296.52  46.674  0.16   0.01   -0.02 -0.00  -5.434906      9.246837 
1 1 1 18  4  2  o 486.371 6.1100 474.078 131.300 131.300 2330.46  84.042  2420.23  84.042  -0.24  0.27   0.01  0.07   -9.228424      12.22005 
1 1 1 18  4  3  o 125.816 2.4178 119.559 64.600  64.600  120.885  8.3994  200.966  8.3994  6.03   12.71  1.65  -2.02  -31.82459      4.835567 
1 1 1 18  4  4  o 177.176 2.8697 172.434 88.700  88.700  297.273  14.365  331.587  14.365  0.10   4.44   3.30  -0.15  -9.683502      5.739469 
1 1 1 18  4  5  o 170.944 2.6825 163.243 223.100 223.100 318.367  12.933  267.637  12.933  -3.33  -3.11  -0.09 -1.39  14.83836       5.364940 
1 1 1 18  4  6  o 129.015 2.4036 117.708 63.500  63.500  149.233  8.7335  184.835  8.7335  1.69   3.37   0.60  -0.79  -13.79766      4.807250 
1 1 1 18  4  7  o 129.118 3.4377 120.019 128.700 128.700 171.377  12.551  162.596  12.551  -0.27  0.34   0.07  0.31   3.400467       6.875496 
1 1 1 18  4  8  o 298.602 4.1094 290.484 276.600 276.600 834.456  34.648  954.911  34.648  0.38   -3.29  0.64  0.15   -20.16995      8.218833 
1 1 1 18  4  9  o 200.287 2.9770 192.761 37.500  37.500  423.504  16.847  380.409  16.847  1.78   1.36   -0.18 -0.69  10.75827       5.954071 
1 1 1 18  4  10 f 101.015 2.1764 96.097  72.700  72.700  130.478  6.0610  77.218   6.0610  3.58   11.48  2.09  -1.45  26.36234       4.352743 
1 1 1 18  4  11 o 265.326 3.1430 257.709 174.100 174.100 648.666  23.528  763.776  23.528  -5.44  0.56   -1.08 0.23   -21.69228      6.286061 
1 1 1 18  4  12 o 107.076 2.0917 96.005  255.900 255.900 101.175  6.2996  129.141  6.2996  -0.42  -1.65  0.18  -0.10  -13.05914      4.183404 
1 1 1 18  4  13 o 268.964 3.8058 262.064 146.200 146.200 686.606  28.921  764.922  28.921  -0.81  0.54   -0.04 0.09   -14.55872      7.611650 
1 1 1 18  4  14 o 274.579 3.3082 268.313 224.600 224.600 787.400  25.676  724.356  25.676  -1.54  -1.52  -0.01 -0.66  11.48004       6.616413 
1 1 1 18  4  15 o 150.317 2.1780 145.599 199.200 199.200 231.223  9.2585  221.201  9.2585  -0.46  -0.16  -0.20 -0.16  3.333664       4.356097 
1 1 1 18  4  16 o 70.283  2.1739 65.805  242.600 242.600 60.610   4.2474  39.420   4.2474  -2.21  -4.27  0.72  -1.02  15.07437       4.347784 
1 1 1 18  4  17 f 113.028 2.7993 94.268  48.700  48.700  117.258  8.9244  139.163  8.9244  0.69   0.79   0.02  -0.18  -9.690269      5.598567 
1 1 1 18  4  18 o 176.493 2.5051 171.997 148.500 148.500 305.959  12.504  318.033  12.504  -0.30  0.18   -0.07 0.13   -3.420578      5.010227 
1 1 1 18  4  19 o 188.885 2.5103 184.097 220.900 220.900 362.321  13.410  352.442  13.410  -0.05  -0.05  -0.00 -0.01  2.615051       5.020671 
1 1 1 18  4  20 o 163.058 2.3802 158.892 232.000 232.000 262.292  10.977  270.309  10.977  -0.36  -0.46  0.19  -0.76  -2.458542      4.760431 
1 1 1 18  4  21 o 163.586 2.4641 159.198 120.800 120.800 295.555  11.358  241.913  11.358  -1.33  2.23   0.17  0.32   16.39565       4.928226 
1 1 1 18  4  22 o 135.382 2.2889 131.519 68.500  68.500  201.825  8.7335  166.175  8.7335  0.71   1.80   0.22  -0.20  13.16641       4.577770 
1 1 1 18  4  23 o 114.463 2.2421 108.536 304.500 304.500 125.848  7.2541  136.682  7.2541  0.40   -0.58  0.11  0.28   -4.732269      4.484154 
1 1 1 18  4  24 o 86.644  2.5741 80.351  274.000 274.000 79.795   6.2996  70.775   6.2996  0.04   -0.63  0.21  0.03   5.205147       5.148115 
1 1 1 18  4  25 o 73.053  2.9386 63.095  131.500 131.500 49.872   6.0610  57.269   6.0610  -0.17  0.19   0.01  0.04   -5.062904      5.877195 
1 1 1 18  4  26 o 212.971 2.8445 207.794 269.000 269.000 461.492  17.133  448.034  17.133  -0.01  -0.43  0.31  -0.01  3.159653       5.688968 
1 1 1 18  4  27 o 28.356  9.7736 12.802  0.0000  0.0000  7.4450   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  4  28 f 35.984  8.7032 15.414  0.0000  0.0000  13.649   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  4  29 o 132.514 2.5423 128.406 3.9000  3.9000  192.996  9.4971  159.923  9.4971  0.56   0.04   -0.03 -0.00  12.47895       5.084613 
1 1 1 18  4  30 o 101.359 6.4505 96.666  0.0000  0.0000  103.752  13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  4  31 o 146.125 7.0708 142.424 0.0000  0.0000  216.429  20.665  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  4  32 o 48.747  15.074 42.336  0.0000  0.0000  25.676   16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  4  33 o 132.004 6.7246 128.661 0.0000  0.0000  177.104  17.753  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  4  34 o 29.975  13.508 11.570  0.0000  0.0000  -6.0132  17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  4  35 o 88.419  9.8234 84.493  0.0000  0.0000  81.608   17.372  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  4  36 o 52.818  18.252 46.945  0.0000  0.0000  31.832   23.480  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  4  37 o 32.163  14.948 21.550  0.0000  0.0000  -13.1241 23.194  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  4  38 f 110.929 8.7120 106.874 0.0000  0.0000  129.189  19.328  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  4  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  4  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  4  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  5  0  o 467.090 4.9925 455.142 93.700  93.700  2163.76  65.955  2212.06  65.955  -0.02  0.38   0.18  0.02   -5.169952      9.985036 
1 1 1 18  5  1  o 290.952 4.0730 285.329 63.800  63.800  818.039  33.502  878.744  33.502  1.49   3.02   1.53  -2.00  -10.43213      8.146065 
1 1 1 18  5  2  o 68.923  2.6591 30.798  278.700 278.700 53.594   5.1542  41.854   5.1542  0.44   -2.87  1.61  0.51   8.516777       5.318233 
1 1 1 18  5  3  o 208.358 3.1713 201.823 38.600  38.600  369.098  18.517  505.541  18.517  8.81   7.03   -0.46 -2.03  -32.74249      6.342643 
1 1 1 18  5  4  o 205.383 3.1638 198.499 359.300 359.300 434.051  18.374  410.809  18.374  0.58   -0.01  -0.19 0.00   5.658096       6.327635 
1 1 1 18  5  5  o 325.518 4.4508 316.550 278.800 278.800 1015.33  40.947  1110.54  40.947  0.34   -2.18  0.59  0.19   -14.62436      8.901517 
1 1 1 18  5  6  o 226.977 3.3566 220.673 267.900 267.900 454.906  21.428  580.945  21.428  -0.22  -5.95  0.86  -0.06  -27.76474      6.713126 
1 1 1 18  5  7  o 162.933 2.5027 148.292 245.800 245.800 230.794  11.454  303.096  11.454  -4.25  -9.48  2.01  -2.26  -22.18761      5.005489 
1 1 1 18  5  8  o 162.870 2.8136 156.835 146.900 146.900 286.201  12.933  245.731  12.933  -1.78  1.16   -0.18 0.41   12.42403       5.627285 
1 1 1 18  5  9  o 312.196 4.4013 304.087 208.600 208.600 944.555  38.847  1011.13  38.847  -1.00  -0.55  -0.17 -0.26  -10.66235      8.802565 
1 1 1 18  5  10 o 281.223 3.8964 273.885 255.000 255.000 825.674  30.973  760.531  30.973  -0.35  -1.30  0.27  -0.15  11.58212       7.792784 
1 1 1 18  5  11 o 205.607 3.0486 200.420 119.400 119.400 398.830  17.706  448.702  17.706  -0.85  1.51   0.18  0.29   -12.12794      6.097143 
1 1 1 18  5  12 o 118.034 1.9232 112.387 127.000 127.000 125.419  6.3950  154.149  6.3950  -2.21  2.94   0.28  0.98   -12.17020      3.846387 
1 1 1 18  5  13 o 283.822 3.3590 276.756 75.700  75.700  798.567  26.964  816.320  26.964  0.09   0.37   0.25  -0.13  -3.127533      6.718077 
1 1 1 18  5  14 o 251.748 3.0161 245.359 131.100 131.100 635.017  21.476  635.064  21.476  -0.00  0.00   0.00  0.03   -0.9460449E-02 6.032106 
1 1 1 18  5  15 o 274.233 3.3507 267.216 210.600 210.600 794.558  25.962  714.286  25.962  -1.56  -0.92  -0.14 -0.25  14.63568       6.701402 
1 1 1 18  5  16 o 140.369 2.2185 134.524 327.500 327.500 179.967  8.7812  215.331  8.7812  2.60   -1.66  -0.34 0.72   -12.59663      4.436917 
1 1 1 18  5  17 o 100.993 2.1899 94.477  164.100 164.100 106.138  6.2519  98.168   6.2519  -0.38  0.11   -0.11 0.07   3.945770       4.379759 
1 1 1 18  5  18 o 73.955  2.3327 60.090  298.300 298.300 50.492   4.8679  59.226   4.8679  0.73   -1.35  0.51  0.78   -5.904572      4.665427 
1 1 1 18  5  19 o 99.395  1.9292 92.612  65.400  65.400  111.436  5.3928  87.096   5.3928  0.61   1.33   0.11  -0.13  12.24375       3.858431 
1 1 1 18  5  20 o 65.370  2.6417 59.088  223.900 223.900 35.173   4.8201  51.208   4.8201  -1.46  -1.41  -0.02 -0.42  -12.26509      5.283350 
1 1 1 18  5  21 o 197.211 2.7466 192.243 3.5000  3.5000  394.487  15.319  385.133  15.319  0.12   0.01   -0.04 -0.00  2.371552       5.493136 
1 1 1 18  5  22 o 78.507  2.6035 73.186  144.000 144.000 58.414   5.7746  65.191   5.7746  -0.70  0.51   -0.19 0.57   -4.316032      5.207019 
1 1 1 18  5  23 o 170.670 2.4436 166.342 274.000 274.000 304.480  11.788  279.377  11.788  0.05   -0.68  0.12  0.02   7.354202       4.887253 
1 1 1 18  5  24 o 96.457  2.5018 90.646  274.200 274.200 112.199  6.7291  75.977   6.7291  0.27   -3.60  0.53  0.08   18.77660       5.003692 
1 1 1 18  5  25 o 301.747 3.5181 294.101 16.200  16.200  937.921  30.018  890.722  30.018  0.20   0.06   -0.01 -0.01  7.820984       7.036224 
1 1 1 18  5  26 o 30.017  7.6162 12.927  0.0000  0.0000  9.4494   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  5  27 o 143.025 2.6673 134.280 72.800  72.800  211.847  10.786  198.437  10.786  0.17   0.56   0.23  -0.15  4.688171       5.334521 
1 1 1 18  5  28 o 181.603 2.7541 176.899 318.600 318.600 310.875  14.126  351.345  14.126  1.04   -0.92  -0.03 0.28   -11.14241      5.508120 
1 1 1 18  5  29 o 197.916 2.8987 192.858 314.000 314.000 390.478  16.226  395.919  16.226  0.06   -0.07  0.00  0.08   -1.374451      5.797348 
1 1 1 18  5  30 o 61.296  9.7712 52.983  0.0000  0.0000  38.513   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  5  31 o 57.296  14.512 51.716  0.0000  0.0000  36.127   16.656  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  5  32 o 111.276 6.9478 108.458 0.0000  0.0000  125.896  15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  5  33 o 151.154 6.0305 147.329 0.0000  0.0000  231.748  18.231  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  5  34 o 111.916 7.4625 108.812 0.0000  0.0000  128.282  16.703  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  5  35 o 110.628 12.877 106.204 0.0000  0.0000  132.530  28.491  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  5  36 o 36.802  16.442 33.085  0.0000  0.0000  -2.6725  24.817  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  5  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  5  38 o 62.582  12.644 57.396  0.0000  0.0000  44.574   15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  5  39 o 73.753  11.712 69.931  0.0000  0.0000  59.894   17.276  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  5  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  5  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  6  0  o 240.081 3.6128 231.936 4.2000  4.2000  567.153  24.530  587.865  24.530  0.32   0.02   -0.11 -0.02  -4.313614      7.225700 
1 1 1 18  6  1  o 385.964 5.1499 376.103 32.100  32.100  1483.55  56.219  1507.22  56.219  0.16   0.10   -0.06 -0.12  -3.066498      10.29987 
1 1 1 18  6  2  o 189.519 3.1612 183.146 280.900 280.900 351.631  16.942  367.857  16.942  0.04   -0.22  0.05  0.02   -4.280899      6.322383 
1 1 1 18  6  3  o 150.793 2.5969 141.588 112.900 112.900 234.755  11.072  220.581  11.072  -0.36  0.85   0.38  0.39   4.699844       5.193820 
1 1 1 18  6  4  o 250.507 3.5918 244.165 181.400 181.400 606.048  25.437  651.863  25.437  -0.52  -0.01  -0.07 -0.00  -9.144455      7.183679 
1 1 1 18  6  5  o 132.693 2.4464 128.482 278.500 278.500 152.622  9.1153  201.539  9.1153  1.00   -6.74  1.77  0.54   -18.43249      4.892756 
1 1 1 18  6  6  o 253.573 2.7215 247.154 335.100 335.100 646.423  19.519  641.030  19.519  0.05   -0.02  -0.02 0.03   1.063370       5.443088 
1 1 1 18  6  7  o 160.508 2.2138 154.176 274.800 274.800 235.996  10.022  280.618  10.022  0.18   -2.11  0.28  0.05   -13.90028      4.427597 
1 1 1 18  6  8  o 416.330 4.6731 405.809 164.400 164.400 1721.50  55.026  1757.49  55.026  -0.16  0.05   -0.04 0.02   -4.321594      9.346118 
1 1 1 18  6  9  o 125.138 2.2656 119.260 113.400 113.400 153.385  8.0176  160.114  8.0176  -0.38  0.87   1.08  1.15   -2.688683      4.531261 
1 1 1 18  6  10 o 137.126 2.4183 132.371 356.300 356.300 204.641  9.3539  172.523  9.3539  1.50   -0.10  -0.22 0.03   11.71120       4.836658 
1 1 1 18  6  11 o 261.168 3.0684 253.748 104.600 104.600 614.066  22.573  756.427  22.573  -2.11  8.09   1.39  0.78   -27.25461      6.136736 
1 1 1 18  6  12 o 140.219 2.1300 134.657 135.100 135.100 198.580  8.4472  195.048  8.4472  -0.12  0.12   -0.00 0.21   1.259293       4.259916 
1 1 1 18  6  13 o 436.236 4.7731 425.119 356.400 356.400 1893.74  58.892  1931.44  58.892  0.33   -0.02  -0.17 0.02   -4.321320      9.546243 
1 1 1 18  6  14 o 145.379 2.3676 141.042 155.700 155.700 236.425  9.6880  188.176  9.6880  -5.16  2.33   -1.01 1.15   16.59419       4.735207 
1 1 1 18  6  15 o 106.835 2.1169 102.353 310.500 310.500 84.042   6.2041  149.090  6.2041  6.94   -8.13  0.25  1.56   -30.44319      4.233733 
1 1 1 18  6  16 o 306.031 3.5127 298.338 165.200 165.200 959.779  30.400  919.309  30.400  -0.50  0.13   -0.11 0.06   6.612091       7.025435 
1 1 1 18  6  17 o 112.437 1.9983 101.365 43.600  43.600  133.914  6.3473  119.406  6.3473  0.60   0.57   -0.01 -0.20  6.451668       3.996695 
1 1 1 18  6  18 o 197.030 2.7133 191.832 339.300 339.300 422.358  15.081  356.976  15.081  3.42   -1.29  -0.57 0.50   16.59189       5.426657 
1 1 1 18  6  19 o 134.251 2.1593 130.831 336.600 336.600 201.253  8.1608  160.830  8.1608  3.90   -1.69  -0.71 0.76   15.05470       4.318659 
1 1 1 18  6  20 o 93.865  2.1808 88.033  162.500 162.500 80.988   5.7746  95.782   5.7746  -2.06  0.65   -0.80 0.56   -7.880753      4.361687 
1 1 1 18  6  21 f 417.894 4.5100 407.324 338.000 338.000 1760.35  53.308  1753.10  53.308  0.02   -0.01  -0.02 0.02   0.8679504      9.020085 
1 1 1 18  6  22 o 291.720 3.4936 284.326 260.300 260.300 859.654  28.825  848.487  28.825  -0.01  -0.05  0.01  -0.01  1.914063       6.987153 
1 1 1 18  6  23 o 222.485 2.8831 216.791 321.000 321.000 479.627  18.135  513.081  18.135  0.90   -0.73  -0.08 0.39   -7.518402      5.766232 
1 1 1 18  6  24 o 178.553 2.7882 174.270 17.600  17.600  312.736  14.079  326.576  14.079  0.51   0.16   -0.25 -0.18  -3.875595      5.576388 
1 1 1 18  6  25 o 84.233  2.6091 79.188  146.900 146.900 82.944   6.1564  60.180   6.1564  -1.33  0.87   -0.10 0.22   13.51283       5.218292 
1 1 1 18  6  26 o 218.222 2.9694 212.734 183.200 183.200 485.927  18.326  469.605  18.326  -0.34  -0.02  -0.16 -0.02  3.739685       5.938869 
1 1 1 18  6  27 o 63.475  3.6702 59.158  254.500 254.500 41.997   6.5859  39.038   6.5859  -0.02  -0.08  0.03  -0.02  2.330761       7.340405 
1 1 1 18  6  28 o 62.536  6.4486 49.436  0.0000  0.0000  39.468   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  6  29 o 55.528  5.4576 41.121  0.0000  0.0000  31.068   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  6  30 f 102.123 6.4490 97.034  0.0000  0.0000  105.518  13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  6  31 o 79.377  10.311 75.600  0.0000  0.0000  65.239   16.369  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  6  32 o 51.896  10.666 47.763  0.0000  0.0000  29.016   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  6  33 o 32.528  14.027 24.810  0.0000  0.0000  0.9545   16.608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  6  34 o 54.602  18.791 50.708  0.0000  0.0000  34.361   24.864  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  6  35 o 63.859  17.991 57.323  0.0000  0.0000  49.108   23.957  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  6  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  6  37 o 39.479  13.867 35.249  0.0000  0.0000  16.751   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  6  38 o 48.560  15.271 45.115  0.0000  0.0000  27.966   16.513  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  6  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  6  40 f 166.284 8.2370 162.072 0.0000  0.0000  291.880  27.394  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  7  0  o 156.888 2.4844 149.560 202.500 202.500 247.258  11.024  245.493  11.024  -0.02  -0.01  -0.02 -0.02  0.5627594      4.968750 
1 1 1 18  7  1  o 171.055 3.0023 162.367 10.700  10.700  261.862  14.460  325.908  14.460  4.06   0.77   -0.75 -0.29  -18.72076      6.004542 
1 1 1 18  7  2  o 170.605 2.6709 161.817 118.200 118.200 284.674  12.885  298.180  12.885  -0.23  0.43   0.12  0.18   -3.958237      5.341737 
1 1 1 18  7  3  f 274.151 3.7843 266.935 172.300 172.300 800.190  29.303  707.844  29.303  -2.25  0.30   -0.38 0.11   16.84216       7.568597 
1 1 1 18  7  4  o 252.065 3.4809 245.950 182.600 182.600 631.055  24.817  642.223  24.817  -0.32  -0.01  -0.42 -0.04  -2.215179      6.961864 
1 1 1 18  7  5  o 229.650 2.5178 223.248 46.300  46.300  567.344  16.322  489.983  16.322  2.65   2.77   0.03  -0.72  16.84315       5.035673 
1 1 1 18  7  6  o 150.839 2.0819 146.021 29.100  29.100  236.902  8.8767  218.672  8.8767  0.57   0.32   -0.07 -0.12  6.043076       4.163749 
1 1 1 18  7  7  o 310.583 3.3036 302.544 186.000 186.000 900.935  28.969  1034.52  28.969  -5.08  -0.54  -1.02 -0.22  -21.50467      6.607163 
1 1 1 18  7  8  o 317.499 3.5946 309.292 203.100 203.100 1050.98  32.261  971.137  32.261  -1.90  -0.81  -0.38 -0.40  12.57367       7.189239 
1 1 1 18  7  9  o 49.441  2.8603 37.737  120.100 120.100 18.946   3.9134  30.734   3.9134  -0.82  1.42   0.15  0.26   -11.92117      5.720617 
1 1 1 18  7  10 o 242.118 3.3733 236.044 194.100 194.100 597.315  23.098  578.130  23.098  -0.87  -0.22  -0.85 -0.45  3.961929       6.746589 
1 1 1 18  7  11 o 230.313 2.8963 224.706 191.400 191.400 557.083  18.851  506.353  18.851  -1.84  -0.37  -0.43 -0.18  11.01344       5.792607 
1 1 1 18  7  12 o 224.029 2.7494 218.484 125.100 125.100 511.507  17.419  494.040  17.419  -0.24  0.35   0.06  0.17   3.898392       5.498705 
1 1 1 18  7  13 o 312.409 3.5886 304.630 158.000 158.000 1020.48  31.689  938.208  31.689  -1.49  0.60   -0.23 0.22   13.16803       7.177222 
1 1 1 18  7  14 o 56.762  2.7181 44.810  206.200 206.200 28.730   4.3429  36.032   4.3429  -0.96  -0.47  -0.26 -0.34  -6.431946      5.436250 
1 1 1 18  7  15 o 339.982 3.8167 331.384 333.700 333.700 1174.01  36.700  1146.71  36.700  0.16   -0.08  -0.03 0.04   4.014618       7.633356 
1 1 1 18  7  16 o 74.693  2.4994 67.728  349.500 349.500 63.044   5.2496  49.156   5.2496  2.04   -0.38  -0.68 0.26   9.296524       4.998732 
1 1 1 18  7  17 o 382.018 4.2682 372.360 337.500 337.500 1513.00  46.101  1421.27  46.101  1.32   -0.55  -0.27 0.27   12.00537       8.536428 
1 1 1 18  7  18 o 145.730 2.3736 141.990 0.7000  0.7000  214.281  9.7834  211.179  9.7834  0.16   0.00   -0.32 -0.01  1.064331       4.747192 
1 1 1 18  7  19 o 84.258  2.2832 76.729  209.800 209.800 69.820   5.4405  72.397   5.4405  -0.08  -0.05  -0.03 -0.05  -1.529297      4.566366 
1 1 1 18  7  20 o 151.622 2.4409 147.802 104.200 104.200 245.397  10.452  215.665  10.452  -0.19  0.75   0.08  0.04   9.804688       4.881862 
1 1 1 18  7  21 o 157.148 2.4742 153.585 345.300 345.300 230.126  10.977  265.298  10.977  2.42   -0.63  -0.63 0.35   -11.19090      4.948422 
1 1 1 18  7  22 f 247.452 3.0835 241.004 189.400 189.400 635.732  21.571  592.828  21.571  -1.21  -0.20  -0.34 -0.11  8.669144       6.166932 
1 1 1 18  7  23 o 36.163  4.4294 31.092  11.700  11.700  13.076   4.4383  13.649   4.4383  0.15   0.03   -0.34 -0.14  -1.348980      8.858712 
1 1 1 18  7  24 o 136.181 2.6431 132.683 218.500 218.500 210.511  10.118  162.787  10.118  -2.24  -1.78  -0.10 -0.45  17.52235       5.286171 
1 1 1 18  7  25 o 91.340  2.7010 86.953  153.100 153.100 78.506   6.9677  88.958   6.9677  -0.41  0.21   -0.07 0.09   -5.721237      5.401977 
1 1 1 18  7  26 o 117.789 2.5367 111.376 119.000 119.000 134.248  8.4472  144.031  8.4472  -0.05  0.08   0.00  0.01   -4.152954      5.073353 
1 1 1 18  7  27 o 81.176  2.8314 78.442  10.400  10.400  91.344   6.2041  44.956   6.2041  6.53   1.20   -0.93 -0.35  28.57244       5.662748 
1 1 1 18  7  28 o 80.142  2.9133 73.251  34.800  34.800  75.404   6.5382  54.453   6.5382  1.17   0.81   -0.08 -0.21  13.07101       5.826632 
1 1 1 18  7  29 o 65.408  10.251 59.523  0.0000  0.0000  44.049   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  7  30 o 65.785  9.7210 63.279  0.0000  0.0000  44.622   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  7  31 o 127.208 6.8468 123.987 0.0000  0.0000  164.648  17.419  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  7  32 o 71.384  9.6606 65.468  0.0000  0.0000  52.974   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  7  33 o 44.233  17.413 38.427  0.0000  0.0000  16.847   22.573  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  7  34 o 48.119  17.580 42.541  0.0000  0.0000  24.482   22.049  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  7  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  7  36 o 27.284  11.665 19.336  0.0000  0.0000  1.4794   11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  7  37 o 78.222  8.1755 73.774  0.0000  0.0000  63.950   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  7  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  7  39 o 32.568  13.950 28.838  0.0000  0.0000  4.1520   16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  8  0  o 146.488 2.5383 139.559 346.600 346.600 200.680  10.499  229.505  10.499  1.61   -0.38  -0.35 0.18   -9.838791      5.076657 
1 1 1 18  8  1  o 180.993 2.7974 174.082 61.100  61.100  320.133  14.317  336.121  14.317  0.19   0.34   0.06  -0.10  -4.416626      5.594742 
1 1 1 18  8  2  o 111.131 2.2327 104.658 241.500 241.500 119.740  7.0154  127.566  7.0154  -0.16  -0.29  0.06  -0.09  -3.521408      4.465487 
1 1 1 18  8  3  o 85.036  1.9982 78.762  46.800  46.800  82.610   4.7724  62.805   4.7724  2.42   2.58   0.07  -1.06  11.64540       3.996484 
1 1 1 18  8  4  o 30.371  3.8427 15.586  161.200 161.200 4.9156   3.1021  15.033   3.1021  -1.43  0.49   -0.14 0.11   -16.73757      7.685458 
1 1 1 18  8  5  o 170.025 2.2266 164.545 76.800  76.800  327.435  10.642  253.701  10.642  1.75   7.45   1.39  -0.69  21.68317       4.453125 
1 1 1 18  8  6  o 235.639 2.6872 229.935 53.100  53.100  531.742  17.897  581.088  17.897  1.01   1.35   0.11  -0.37  -10.47081      5.374372 
1 1 1 18  8  7  o 314.150 3.3086 306.357 334.600 334.600 981.159  29.398  997.433  29.398  0.37   -0.17  -0.29 0.35   -2.590149      6.617249 
1 1 1 18  8  8  o 102.250 1.8154 97.180  26.200  26.200  102.702  5.2496  106.568  5.2496  0.48   0.23   -0.52 -0.67  -1.890297      3.630847 
1 1 1 18  8  9  o 179.368 2.3629 174.071 60.300  60.300  287.013  11.931  359.267  11.931  2.90   5.08   0.56  -0.95  -20.14131      4.725760 
1 1 1 18  8  10 o 258.271 3.1816 251.754 201.000 201.000 667.421  23.242  669.760  23.242  -0.02  -0.01  -0.03 -0.03  -0.4527283     6.363206 
1 1 1 18  8  11 o 138.432 1.9884 118.119 110.100 110.100 182.831  7.7790  201.014  7.7790  -0.69  1.88   0.87  0.73   -6.567459      3.976872 
1 1 1 18  8  12 o 180.133 2.4854 174.939 207.000 207.000 288.444  12.599  363.705  12.599  -4.72  -2.41  -0.55 -0.76  -20.89032      4.970775 
1 1 1 18  8  13 o 171.243 2.4241 166.366 14.500  14.500  297.798  11.740  289.638  11.740  0.28   0.07   -0.19 -0.10  2.382797       4.848139 
1 1 1 18  8  14 o 254.868 3.0653 248.488 222.100 222.100 645.468  22.096  657.017  22.096  -0.22  -0.19  -0.03 -0.29  -2.265717      6.130562 
1 1 1 18  8  15 o 103.243 1.8974 93.764  263.400 263.400 101.700  5.5360  111.817  5.5360  -0.13  -1.11  0.60  -0.14  -4.899826      3.794764 
1 1 1 18  8  16 o 197.148 2.7306 192.167 160.000 160.000 397.542  15.224  381.602  15.224  -0.13  0.05   -0.01 0.01   4.042618       5.461219 
1 1 1 18  8  17 o 120.256 2.1748 116.356 297.600 297.600 144.699  7.3972  144.938  7.3972  0.00   -0.01  0.04  0.05   -0.9920502E-01 4.349569 
1 1 1 18  8  18 o 236.844 3.0450 230.760 207.100 207.100 591.635  20.378  534.032  20.378  -1.19  -0.61  -0.13 -0.17  12.16054       6.090008 
1 1 1 18  8  19 o 198.960 2.7415 194.025 230.100 230.100 415.581  15.415  378.309  15.415  -0.75  -0.90  0.04  -0.25  9.366821       5.483015 
1 1 1 18  8  20 o 108.840 2.3739 102.163 205.600 205.600 135.870  7.2541  102.607  7.2541  -2.61  -1.25  -0.31 -0.39  15.28100       4.747780 
1 1 1 18  8  21 o 225.417 2.9717 219.580 215.900 215.900 512.079  18.946  507.068  18.946  -0.09  -0.07  -0.05 -0.16  1.111481       5.943335 
1 1 1 18  8  22 o 123.678 2.3971 118.978 230.800 230.800 169.516  8.3517  137.779  8.3517  -0.79  -0.97  0.03  -0.13  12.83032       4.794268 
1 1 1 18  8  23 o 28.755  7.7785 18.962  0.0000  0.0000  8.6381   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  8  24 o 92.372  2.3411 87.940  350.000 350.000 90.580   6.1087  80.558   6.1087  0.74   -0.13  -0.28 0.10   5.424850       4.682255 
1 1 1 18  8  25 o 137.656 2.4431 134.227 30.600  30.600  202.541  9.4971  177.772  9.4971  1.63   0.97   -0.35 -0.63  8.996658       4.886271 
1 1 1 18  8  26 o 40.417  8.0191 34.803  0.0000  0.0000  17.133   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  8  27 o 150.417 2.7615 146.592 20.800  20.800  237.141  11.740  217.383  11.740  0.27   0.10   -0.03 -0.02  6.567673       5.522966 
1 1 1 18  8  28 o 112.205 4.0664 109.148 111.900 111.900 142.409  12.838  112.629  12.838  -0.34  0.85   0.09  0.09   13.27029       8.132838 
1 1 1 18  8  29 f 176.118 6.3409 171.658 0.0000  0.0000  314.358  22.335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  8  30 o 126.902 5.9231 123.689 0.0000  0.0000  163.169  15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  8  31 o 82.689  9.6961 79.570  0.0000  0.0000  71.109   16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  8  32 o 98.116  10.847 94.116  0.0000  0.0000  101.557  21.285  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  8  33 o 58.672  15.562 55.014  0.0000  0.0000  39.897   18.565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  8  34 o 58.042  18.268 54.450  0.0000  0.0000  41.615   23.623  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  8  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  8  36 o 28.726  12.553 11.375  0.0000  0.0000  0.0000   13.649  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  8  37 o 62.872  13.244 60.071  0.0000  0.0000  46.101   16.131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  8  38 o 28.556  11.881 17.978  0.0000  0.0000  4.1043   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  9  0  f 217.872 3.0678 212.504 142.900 142.900 489.554  18.899  461.969  18.899  -0.57  0.43   -0.06 0.21   6.330460       6.135560 
1 1 1 18  9  1  o 100.222 2.2174 92.877  309.300 309.300 88.862   6.2519  112.963  6.2519  2.09   -2.56  0.19  0.92   -12.02367      4.434837 
1 1 1 18  9  2  o 277.901 3.6926 270.859 50.900  50.900  796.276  29.016  753.229  29.016  0.15   0.18   0.00  -0.02  7.745087       7.385217 
1 1 1 18  9  3  o 262.206 2.8583 255.304 144.100 144.100 711.518  21.189  666.371  21.189  -1.31  0.95   -0.17 0.53   8.609039       5.716615 
1 1 1 18  9  4  o 223.255 2.8890 217.628 194.600 194.600 478.625  18.231  520.526  18.231  -0.44  -0.12  -0.03 -0.02  -9.384262      5.777931 
1 1 1 18  9  5  o 83.760  2.1172 72.463  336.300 336.300 73.829   5.0110  66.718   5.0110  0.08   -0.03  -0.00 0.00   4.244797       4.234411 
1 1 1 18  9  6  o 176.072 2.3101 171.519 228.900 228.900 318.320  11.502  302.571  11.502  -0.29  -0.33  0.02  -0.13  4.472305       4.620143 
1 1 1 18  9  7  o 228.727 2.6021 222.052 315.000 315.000 563.717  16.799  485.736  16.799  3.64   -3.64  -0.00 1.38   17.04681       5.204195 
1 1 1 18  9  8  o 60.232  2.2214 52.858  233.300 233.300 40.041   3.7702  32.786   3.7702  -0.63  -0.84  0.12  -0.39  6.021774       4.442747 
1 1 1 18  9  9  o 113.200 1.9110 108.990 136.200 136.200 108.715  6.0610  149.424  6.0610  -4.96  4.75   -0.08 1.75   -17.98081      3.822016 
1 1 1 18  9  10 o 105.404 1.9851 93.030  72.400  72.400  112.629  5.9178  109.813  5.9178  0.03   0.10   0.07  -0.05  1.335678       3.970222 
1 1 1 18  9  11 o 168.480 2.2093 164.101 260.000 260.000 260.526  10.499  308.966  10.499  -0.26  -1.48  0.14  -0.05  -14.37553      4.418571 
1 1 1 18  9  12 o 196.005 2.4934 190.544 250.700 250.700 355.879  13.792  414.913  13.792  -1.40  -4.00  0.90  -0.72  -15.05951      4.986727 
1 1 1 18  9  13 o 308.226 3.6568 300.771 308.800 308.800 952.955  31.880  954.434  31.880  0.03   -0.04  0.20  0.90   -0.2399902     7.313586 
1 1 1 18  9  14 f 298.847 3.4780 291.311 269.400 269.400 890.436  29.398  902.224  29.398  -0.00  -0.12  0.07  -0.00  -1.972229      6.956021 
1 1 1 18  9  15 o 123.374 2.1066 117.949 177.400 177.400 156.010  7.3495  148.851  7.3495  -0.65  0.03   -0.64 0.06   2.901192       4.213190 
1 1 1 18  9  16 o 437.008 4.7862 425.979 68.000  68.000  1811.75  59.082  2036.53  59.082  1.11   2.75   0.30  -0.29  -25.71805      9.572333 
1 1 1 18  9  17 o 149.694 2.2903 145.283 76.500  76.500  213.470  9.6880  235.661  9.6880  0.31   1.28   0.38  -0.19  -7.412354      4.580503 
1 1 1 18  9  18 o 177.204 2.6233 172.478 263.900 263.900 353.779  13.076  277.802  13.076  -0.44  -4.05  0.54  -0.12  21.43761       5.246671 
1 1 1 18  9  19 o 183.040 2.6549 178.452 346.900 346.900 338.030  13.745  333.544  13.745  0.09   -0.02  -0.07 0.04   1.225433       5.309782 
1 1 1 18  9  20 o 154.687 2.4406 150.609 24.400  24.400  262.912  10.642  217.622  10.642  1.75   0.80   -0.16 -0.19  14.63925       4.881257 
1 1 1 18  9  21 o 131.817 2.4581 128.467 62.300  62.300  204.593  9.0676  146.083  9.0676  1.28   2.43   0.14  -0.21  22.19356       4.916174 
1 1 1 18  9  22 o 45.100  4.1182 39.369  226.700 226.700 19.615   5.2496  21.333   5.2496  -0.12  -0.13  0.01  -0.23  -1.904747      8.236330 
1 1 1 18  9  23 o 251.949 3.1280 245.570 247.800 247.800 624.708  22.287  649.811  22.287  -0.08  -0.20  0.03  -0.03  -4.981735      6.255918 
1 1 1 18  9  24 o 124.003 2.1409 119.345 130.800 130.800 165.937  7.4927  142.647  7.4927  -0.33  0.39   0.01  0.04   9.390617       4.281765 
1 1 1 18  9  25 o 102.789 2.6018 99.322  286.300 286.300 123.462  7.4927  89.864   7.4927  0.18   -0.62  0.02  0.01   16.34313       5.203540 
1 1 1 18  9  26 o 93.373  2.4758 89.237  359.800 359.800 86.333   6.5382  88.624   6.5382  0.18   -0.00  -0.37 0.00   -1.226677      4.951672 
1 1 1 18  9  27 o 81.379  4.1347 76.691  90.500  90.500  50.158   9.2585  85.999   9.2585  -0.01  0.81   0.04  0.00   -22.02084      8.269386 
1 1 1 18  9  28 o 110.521 6.8873 107.724 0.0000  0.0000  124.178  15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  9  29 o 144.461 5.7813 140.803 0.0000  0.0000  211.418  16.703  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  9  30 o 40.274  14.431 32.982  0.0000  0.0000  15.940   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  9  31 o 50.338  16.595 47.648  0.0000  0.0000  28.634   19.376  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  9  32 o 42.285  16.735 29.003  0.0000  0.0000  14.985   20.951  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  9  33 o 79.486  15.018 73.452  0.0000  0.0000  73.304   23.003  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  9  34 o 148.684 9.5491 144.918 0.0000  0.0000  234.230  28.396  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  9  35 o 76.161  8.3027 70.616  0.0000  0.0000  60.705   12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  9  36 o 62.757  11.534 59.305  0.0000  0.0000  44.431   13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  9  37 o 48.996  14.369 38.556  0.0000  0.0000  28.825   14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  10 0  o 283.001 3.9731 275.522 132.100 132.100 884.279  31.689  727.649  31.689  -3.81  4.21   0.10  1.01   27.67316       7.946229 
1 1 1 18  10 1  o 243.939 3.4933 237.744 224.300 224.300 605.857  24.101  588.008  24.101  -0.12  -0.12  -0.00 -0.04  3.658478       6.986659 
1 1 1 18  10 2  o 109.381 1.9592 103.481 193.600 193.600 118.213  6.0610  121.315  6.0610  -0.10  -0.02  -0.06 -0.03  -1.418022      3.918443 
1 1 1 18  10 3  o 300.380 3.3582 292.449 341.900 341.900 960.781  28.491  850.729  28.491  4.25   -1.39  -0.94 0.69   18.31876       6.716326 
1 1 1 18  10 4  o 186.774 2.3582 183.128 307.800 307.800 356.022  12.456  342.754  12.456  0.76   -0.98  0.42  1.65   3.551697       4.716352 
1 1 1 18  10 5  f 165.315 2.2653 160.322 176.100 176.100 245.350  10.547  303.525  10.547  -5.31  0.36   -1.22 0.17   -17.59541      4.530524 
1 1 1 18  10 6  f 139.115 2.1711 134.359 88.000  88.000  170.805  8.4949  218.195  8.4949  0.15   4.47   0.90  -0.06  -17.03265      4.342208 
1 1 1 18  10 7  o 132.107 2.0444 127.892 291.700 291.700 169.039  7.6359  180.492  7.6359  0.14   -0.35  0.07  0.06   -4.335052      4.088778 
1 1 1 18  10 8  o 198.857 2.4058 193.836 335.400 335.400 368.430  13.506  424.697  13.506  2.42   -1.11  -0.33 0.38   -14.14755      4.811638 
1 1 1 18  10 9  o 133.935 1.9665 129.704 155.700 155.700 187.078  7.4450  172.236  7.4450  -1.09  0.49   -0.38 0.43   5.540833       3.933081 
1 1 1 18  10 10 o 201.291 2.4625 196.096 282.300 282.300 372.677  13.983  440.541  13.983  1.01   -4.63  1.03  0.47   -16.85712      4.925031 
1 1 1 18  10 11 o 196.827 2.9666 191.699 174.300 174.300 396.969  16.513  379.979  16.513  -0.50  0.05   -0.23 0.05   4.315887       5.933230 
1 1 1 18  10 12 o 134.871 1.9892 130.481 69.600  69.600  182.592  7.5881  181.638  7.5881  0.02   0.04   0.16  -0.14  0.3538666      3.978338 
1 1 1 18  10 13 o 44.342  3.2917 27.615  26.900  26.900  13.745   3.9611  26.773   3.9611  1.23   0.62   -0.10 -0.14  -14.69115      6.583391 
1 1 1 18  10 14 o 285.906 3.1581 278.728 103.100 103.100 798.758  25.532  841.137  25.532  -0.23  1.01   0.32  0.16   -7.411377      6.316296 
1 1 1 18  10 15 o 345.121 3.8868 336.395 272.300 272.300 1198.59  37.941  1194.15  37.941  0.00   -0.03  0.04  0.00   0.6430359      7.773549 
1 1 1 18  10 16 o 266.807 3.2099 259.829 117.200 117.200 675.439  24.196  753.706  24.196  -1.00  1.95   0.24  0.34   -14.66748      6.419870 
1 1 1 18  10 17 o 197.708 2.6905 192.712 178.100 178.100 373.918  15.033  410.093  15.033  -1.42  0.05   -0.38 0.03   -9.148560      5.380936 
1 1 1 18  10 18 o 245.460 3.1002 239.309 37.600  37.600  604.855  21.524  603.805  21.524  0.02   0.01   -0.04 -0.14  0.2138824      6.200391 
1 1 1 18  10 19 o 82.227  2.3599 69.772  22.200  22.200  68.436   5.4883  67.052   5.4883  0.10   0.04   -0.17 -0.17  0.8415680      4.719772 
1 1 1 18  10 20 o 241.805 3.0793 235.808 114.800 114.800 611.393  21.046  562.524  21.046  -0.57  1.23   0.23  0.27   10.10516       6.158588 
1 1 1 18  10 21 o 107.432 2.3402 100.236 331.100 331.100 115.110  7.1109  116.208  7.1109  0.03   -0.02  -0.04 0.06   -0.5108643     4.680347 
1 1 1 18  10 22 o 89.130  2.5000 84.742  178.100 178.100 82.419   6.2996  76.931   6.2996  -0.47  0.02   -0.39 0.03   3.078804       4.999969 
1 1 1 18  10 23 o 127.550 2.4137 124.266 185.400 185.400 176.818  8.6858  149.997  8.6858  -0.82  -0.08  -0.10 -0.02  10.51392       4.827489 
1 1 1 18  10 24 o 102.835 2.7067 99.143  252.000 252.000 119.787  7.8267  93.348   7.8267  -0.47  -1.45  0.20  -0.15  12.85510       5.413415 
1 1 1 18  10 25 o 103.680 2.4248 100.776 152.000 152.000 107.475  7.1109  108.238  7.1109  -0.01  0.01   -0.02 0.02   -0.3682480     4.849699 
1 1 1 18  10 26 o 132.655 2.4242 129.053 146.300 146.300 161.021  9.0676  192.996  9.0676  -1.02  0.68   -0.06 0.15   -12.05201      4.848394 
1 1 1 18  10 27 o 98.615  3.4919 95.865  164.900 164.900 94.875   9.7357  101.414  9.7357  -0.10  0.03   -0.02 0.01   -3.315010      6.983834 
1 1 1 18  10 28 o 65.338  9.7875 59.927  0.0000  0.0000  44.383   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  10 29 o 93.261  6.1663 86.893  0.0000  0.0000  88.433   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  10 30 o 57.340  15.223 53.023  0.0000  0.0000  37.988   17.753  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  10 31 o 63.233  15.000 60.270  0.0000  0.0000  46.292   18.708  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  10 32 o 28.115  13.300 22.417  0.0000  0.0000  -18.2306 19.996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  10 33 o 115.277 10.205 112.357 0.0000  0.0000  142.266  23.528  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  10 34 o 39.830  12.771 33.882  0.0000  0.0000  17.706   11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  10 35 f 51.114  12.389 46.789  0.0000  0.0000  30.305   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  10 36 o 100.488 8.4774 96.689  0.0000  0.0000  106.759  17.038  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  11 0  o 53.612  2.6119 45.970  320.800 320.800 38.466   3.8179  20.521   3.8179  2.19   -1.78  -0.09 0.42   16.73537       5.223837 
1 1 1 18  11 1  o 84.943  1.9649 76.664  337.600 337.600 94.016   4.5815  53.308   4.5815  8.09   -3.34  -1.15 1.15   23.96241       3.929824 
1 1 1 18  11 2  o 160.682 2.2289 156.240 322.700 322.700 273.363  10.118  244.156  10.118  3.27   -2.49  -0.72 2.63   9.088470       4.457702 
1 1 1 18  11 3  o 65.382  2.3260 58.246  304.400 304.400 45.529   4.2952  40.184   4.2952  0.35   -0.52  0.12  0.30   4.087608       4.652059 
1 1 1 18  11 4  o 31.871  3.7594 19.124  162.100 162.100 5.2974   3.1021  16.894   3.1021  -1.00  0.32   -0.06 0.04   -18.37782      7.518849 
1 1 1 18  11 5  o 297.098 3.3749 289.568 158.700 158.700 915.300  28.348  856.504  28.348  -1.17  0.46   -0.23 0.21   9.895111       6.749796 
1 1 1 18  11 6  o 124.258 2.2057 120.610 145.600 145.600 179.252  7.6836  131.814  7.6836  -5.80  3.97   -0.65 1.67   19.08834       4.411329 
1 1 1 18  11 7  o 356.246 3.6708 347.246 347.900 347.900 1263.54  36.986  1284.88  36.986  0.32   -0.07  -0.24 0.11   -2.994110      7.341514 
1 1 1 18  11 8  o 81.123  2.4131 75.982  154.600 154.600 67.386   5.5360  64.475   5.5360  -0.51  0.24   -0.89 1.09   1.794281       4.826295 
1 1 1 18  11 9  o 295.654 3.2197 288.221 85.500  85.500  852.352  26.916  901.508  26.916  0.06   0.70   0.13  -0.02  -8.313049      6.439416 
1 1 1 18  11 10 o 100.122 1.9902 88.519  36.000  36.000  104.993  5.6314  95.830   5.6314  0.22   0.16   -0.01 -0.04  4.575951       3.980312 
1 1 1 18  11 11 o 168.867 2.2882 163.830 315.000 315.000 288.253  10.929  282.956  10.929  0.11   -0.11  -0.00 0.15   1.568497       4.576444 
1 1 1 18  11 12 o 126.617 2.0835 122.850 1.4000  1.4000  173.095  7.4450  148.422  7.4450  2.97   0.07   -1.18 -0.06  9.743317       4.166973 
1 1 1 18  11 13 o 72.482  2.3307 23.969  221.900 221.900 49.681   4.7724  55.646   4.7724  -0.23  -0.21  -0.01 -0.08  -4.115181      4.661422 
1 1 1 18  11 14 o 77.325  2.3130 72.310  339.100 339.100 60.132   5.0588  59.655   5.0588  0.06   -0.02  -0.42 0.37   0.3085938      4.626083 
1 1 1 18  11 15 o 127.082 2.0447 122.913 231.400 231.400 161.594  7.3495  161.832  7.3495  -0.00  -0.01  0.02  -0.07  -0.9387970E-01 4.089407 
1 1 1 18  11 16 o 182.002 2.5034 177.574 243.500 243.500 338.030  12.885  325.860  12.885  -0.19  -0.38  0.16  -0.21  3.343277       5.006868 
1 1 1 18  11 17 o 102.383 2.2139 98.818  258.600 258.600 96.594   6.3950  113.774  6.3950  -0.06  -0.32  0.02  -0.01  -8.390381      4.427855 
1 1 1 18  11 18 o 74.489  2.7283 68.426  13.600  13.600  43.429   5.6314  69.343   5.6314  2.66   0.64   -0.39 -0.20  -17.39468      5.456517 
1 1 1 18  11 19 o 94.695  3.2436 89.629  132.600 132.600 92.203   8.6858  87.908   8.6858  -0.10  0.10   0.01  0.08   2.267906       6.487270 
1 1 1 18  11 20 o 153.604 2.3398 149.658 332.700 332.700 235.375  10.165  237.618  10.165  0.06   -0.03  -0.07 0.10   -0.7301331     4.679551 
1 1 1 18  11 21 o 228.695 3.0415 222.894 352.700 352.700 505.112  19.662  545.868  19.662  0.41   -0.05  -0.04 0.01   -8.910660      6.082905 
1 1 1 18  11 22 o 51.535  3.6973 42.215  7.3000  7.3000  34.218   5.2496  20.187   5.2496  0.75   0.10   -0.07 -0.02  13.61308       7.394608 
1 1 1 18  11 23 o 22.834  8.0456 15.100  0.0000  0.0000  4.6770   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  11 24 o 99.565  2.5592 95.075  186.500 186.500 97.882   7.2063  101.223  7.2063  -0.16  -0.02  -0.16 -0.04  -1.677635      5.118440 
1 1 1 18  11 25 o 43.588  5.8577 39.825  0.0000  0.0000  19.233   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  11 26 o 38.874  8.2318 29.475  0.0000  0.0000  16.083   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  11 27 o 59.710  9.7909 54.891  0.0000  0.0000  37.129   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  11 28 o 109.093 6.1463 105.796 0.0000  0.0000  121.171  13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  11 29 o 46.672  16.106 43.676  0.0000  0.0000  23.719   18.278  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  11 30 o 59.457  16.381 54.558  0.0000  0.0000  42.427   20.092  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  11 31 o 50.120  15.773 43.076  0.0000  0.0000  29.637   17.610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  11 32 o 35.153  15.489 30.590  0.0000  0.0000  1.2408   21.142  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  11 33 o 79.424  6.9101 73.850  0.0000  0.0000  65.239   10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  11 34 o 39.708  13.483 32.392  0.0000  0.0000  17.753   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  11 35 o 23.404  10.875 12.443  0.0000  0.0000  -8.1131  12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  12 0  o 34.917  3.7209 27.342  177.800 177.800 12.217   3.6748  12.265   3.6748  -0.00  0.00   -0.08 0.01   -0.6833649E-01 7.441778 
1 1 1 18  12 1  o 81.161  2.1878 76.461  280.100 280.100 78.172   4.9633  54.787   4.9633  0.59   -3.31  0.67  0.25   14.40643       4.375695 
1 1 1 18  12 2  o 194.263 2.5276 188.674 329.400 329.400 374.586  13.888  381.602  13.888  0.15   -0.09  -0.07 0.13   -1.805634      5.055204 
1 1 1 18  12 3  o 171.045 2.3973 166.410 215.500 215.500 297.560  11.597  288.587  11.597  -0.14  -0.10  -0.02 -0.05  2.622742       4.794637 
1 1 1 18  12 4  o 238.178 2.9300 231.859 173.600 173.600 604.330  19.710  534.176  19.710  -2.72  0.30   -0.57 0.13   14.72731       5.859945 
1 1 1 18  12 5  o 242.265 2.8625 236.270 133.800 133.800 591.301  19.615  585.383  19.615  -0.11  0.12   0.01  0.30   1.221344       5.725021 
1 1 1 18  12 6  f 172.640 2.8009 168.640 187.700 187.700 321.040  13.649  277.229  13.649  -2.45  -0.33  -0.59 -0.16  12.68843       5.601783 
1 1 1 18  12 7  o 370.272 3.8643 360.899 112.900 112.900 1384.71  40.470  1369.35  40.470  -0.03  0.08   0.03  0.03   2.075104       7.728634 
1 1 1 18  12 8  f 166.434 2.4136 160.140 221.500 221.500 269.259  11.358  285.819  11.358  -0.17  -0.15  -0.00 -0.03  -4.975037      4.827287 
1 1 1 18  12 9  o 194.049 2.5834 188.987 349.500 349.500 388.856  14.174  365.948  14.174  0.94   -0.17  -0.37 0.14   5.902496       5.166753 
1 1 1 18  12 10 o 134.832 2.2351 130.612 200.400 200.400 147.897  8.3994  219.817  8.3994  -8.16  -3.04  -1.08 -0.93  -26.67035      4.470190 
1 1 1 18  12 11 o 172.197 2.4087 167.667 167.000 167.000 269.832  11.692  325.621  11.692  -2.41  0.56   -0.30 0.15   -16.19926      4.817304 
1 1 1 18  12 12 o 84.969  2.2927 76.863  178.800 178.800 59.655   5.4405  86.190   5.4405  -2.84  0.06   -0.45 0.02   -15.61436      4.585397 
1 1 1 18  12 13 o 147.659 2.2978 143.908 182.700 182.700 225.783  9.5925  211.179  9.5925  -0.54  -0.03  -0.19 -0.02  4.945023       4.595582 
1 1 1 18  12 14 o 132.665 2.3335 128.981 57.400  57.400  162.023  8.7335  191.278  8.7335  1.14   1.77   0.24  -0.52  -11.02584      4.667049 
1 1 1 18  12 15 o 86.025  2.2939 80.540  356.800 356.800 63.616   5.5360  85.474   5.5360  2.55   -0.14  -0.62 0.07   -12.70426      4.587881 
1 1 1 18  12 16 o 124.505 2.6324 120.743 40.100  40.100  146.656  9.2585  164.457  9.2585  0.87   0.73   -0.07 -0.43  -7.148750      5.264719 
1 1 1 18  12 17 o 20.044  7.4334 8.2929  0.0000  0.0000  3.1498   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  12 18 o 96.425  2.1667 92.875  262.600 262.600 81.179   5.8701  105.995  5.8701  -0.16  -1.26  0.14  -0.04  -12.86824      4.333497 
1 1 1 18  12 19 o 125.871 2.2016 122.154 182.900 182.900 149.138  7.8267  168.800  7.8267  -1.06  -0.05  -0.28 -0.03  -7.810486      4.403180 
1 1 1 18  12 20 o 74.251  2.6931 69.594  254.800 254.800 45.624   5.5837  66.002   5.5837  -0.55  -2.02  0.35  -0.21  -13.72251      5.386137 
1 1 1 18  12 21 o 63.015  3.0848 57.220  166.300 166.300 29.780   5.3451  51.542   5.3451  -0.94  0.23   -0.05 0.03   -17.26735      6.169675 
1 1 1 18  12 22 o 207.433 2.9463 202.190 298.600 298.600 415.963  17.276  449.799  17.276  0.15   -0.28  0.02  0.02   -8.155991      5.892585 
1 1 1 18  12 23 o 82.899  2.5127 78.983  24.400  24.400  62.423   5.8701  75.977   5.8701  0.09   0.04   -0.00 -0.00  -8.174835      5.025333 
1 1 1 18  12 24 o 137.788 2.3635 134.315 68.500  68.500  189.178  9.2107  192.233  9.2107  0.03   0.09   0.08  -0.08  -1.108353      4.726942 
1 1 1 18  12 25 o 78.998  4.2893 75.040  0.0000  0.0000  62.900   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  12 26 o 57.922  11.656 51.109  0.0000  0.0000  36.748   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  12 27 o 45.258  12.324 40.999  0.0000  0.0000  22.764   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  12 28 o 76.056  10.636 72.786  0.0000  0.0000  61.564   16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  12 29 o 45.622  13.937 39.202  0.0000  0.0000  23.814   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  12 30 f 38.222  15.976 24.954  0.0000  0.0000  9.4016   20.426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  12 31 f 74.413  12.057 70.658  0.0000  0.0000  60.848   17.944  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  12 32 o 34.036  11.831 28.980  0.0000  0.0000  12.217   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  12 33 o 30.134  11.890 10.876  0.0000  0.0000  7.1586   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  12 34 o 36.589  14.075 24.571  0.0000  0.0000  13.267   14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  13 0  o 184.875 2.6338 179.882 208.400 208.400 368.048  13.745  317.938  13.745  -2.24  -1.21  -0.29 -0.45  13.55252       5.267601 
1 1 1 18  13 1  o 81.142  2.6038 74.770  62.600  62.600  55.789   5.9178  77.027   5.9178  0.61   1.17   0.09  -0.12  -13.08643      5.207612 
1 1 1 18  13 2  o 117.865 2.0774 111.534 64.700  64.700  132.816  6.9200  145.558  6.9200  0.32   0.68   0.16  -0.19  -5.405472      4.154782 
1 1 1 18  13 3  o 192.512 2.5510 187.759 4.8000  4.8000  363.228  13.888  379.645  13.888  0.63   0.05   -0.32 -0.06  -4.263916      5.101969 
1 1 1 18  13 4  o 222.770 2.7672 217.147 70.100  70.100  522.817  17.419  472.802  17.419  0.28   0.78   0.07  -0.06  11.22566       5.534426 
1 1 1 18  13 5  o 60.754  2.5273 50.659  115.400 115.400 37.129   4.3429  36.843   4.3429  -0.01  0.03   0.18  0.22   0.2356606      5.054652 
1 1 1 18  13 6  o 33.618  4.1808 20.792  250.500 250.500 6.4905   3.7225  17.849   3.7225  -0.57  -1.62  0.20  -0.16  -17.12943      8.361565 
1 1 1 18  13 7  o 101.991 2.1051 97.709  194.700 194.700 96.832   6.0610  111.770  6.0610  -0.96  -0.25  -0.24 -0.13  -7.323029      4.210223 
1 1 1 18  13 8  o 171.421 2.3440 167.087 18.900  18.900  306.055  11.358  282.956  11.358  0.61   0.21   -0.11 -0.09  6.737335       4.687985 
1 1 1 18  13 9  o 57.121  2.7824 51.052  309.800 309.800 35.173   4.4861  30.353   4.4861  0.41   -0.49  0.07  0.40   4.219223       5.564711 
1 1 1 18  13 10 o 94.711  2.1994 91.575  127.600 127.600 81.179   5.8701  98.980   5.8701  -0.59  0.77   0.04  0.16   -9.397583      4.398772 
1 1 1 18  13 11 o 114.844 2.3995 110.682 45.500  45.500  122.794  7.7790  141.884  7.7790  0.91   0.93   0.01  -0.39  -8.311089      4.799040 
1 1 1 18  13 12 o 49.922  3.1016 39.856  63.500  63.500  21.428   4.3429  28.873   4.3429  0.18   0.37   0.04  -0.05  -7.456589      6.203101 
1 1 1 18  13 13 o 90.296  2.2266 85.449  354.900 354.900 64.714   5.5837  100.650  5.5837  3.84   -0.34  -0.56 0.10   -19.89915      4.453138 
1 1 1 18  13 14 o 121.618 2.4835 117.357 203.400 203.400 149.281  8.5426  147.324  8.5426  -0.05  -0.02  -0.05 -0.05  0.8044357      4.966907 
1 1 1 18  13 15 o 70.407  2.5080 65.834  254.400 254.400 43.524   4.9633  56.314   4.9633  -0.21  -0.76  0.11  -0.07  -9.082909      5.015926 
1 1 1 18  13 16 o 227.234 2.8898 221.472 341.900 341.900 500.339  18.565  536.991  18.565  0.24   -0.08  -0.02 0.01   -8.064835      5.779689 
1 1 1 18  13 17 o 122.115 2.2194 119.015 29.300  29.300  165.125  7.6359  134.677  7.6359  2.44   1.37   -0.40 -0.66  12.46690       4.438855 
1 1 1 18  13 18 o 92.621  2.0984 89.174  119.300 119.300 91.773   5.4883  80.415   5.4883  -0.26  0.47   0.06  0.10   6.131607       4.196853 
1 1 1 18  13 19 f 91.642  2.4896 88.865  221.500 221.500 71.777   6.3950  97.834   6.3950  -1.04  -0.92  -0.02 -0.16  -14.21687      4.979143 
1 1 1 18  13 20 o 109.129 2.4600 106.373 315.600 315.600 114.681  7.5881  124.608  7.5881  0.17   -0.16  -0.00 0.04   -4.548119      4.919975 
1 1 1 18  13 21 o 59.404  3.0204 54.574  34.800  34.800  32.357   5.0588  38.847   5.0588  0.40   0.28   -0.05 -0.15  -5.463028      6.040781 
1 1 1 18  13 22 o 93.576  2.6506 90.105  111.000 111.000 87.526   7.0154  88.624   7.0154  -0.02  0.05   0.09  0.08   -0.5865021     5.301282 
1 1 1 18  13 23 o 81.974  2.6011 77.751  243.700 243.700 73.638   6.0132  61.803   6.0132  -0.58  -1.17  0.29  -0.38  7.219116       5.202134 
1 1 1 18  13 24 o 55.408  5.5986 48.302  0.0000  0.0000  31.164   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  13 25 o 82.023  6.9239 78.772  0.0000  0.0000  68.866   11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  13 26 f 52.562  11.700 50.166  0.0000  0.0000  30.782   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  13 27 o 67.458  12.035 62.680  0.0000  0.0000  50.683   15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  13 28 o 77.092  10.400 60.185  0.0000  0.0000  63.759   16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  13 29 o 51.578  16.087 39.839  0.0000  0.0000  32.071   18.374  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  13 30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  13 31 o 96.208  7.0687 91.741  0.0000  0.0000  96.212   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  13 32 o 48.269  13.248 41.090  0.0000  0.0000  27.632   13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  14 0  o 150.088 2.4763 145.685 8.7000  8.7000  213.040  10.499  238.859  10.499  0.74   0.11   -0.12 -0.04  -8.601196      4.952614 
1 1 1 18  14 1  o 138.184 2.4316 134.831 67.500  67.500  183.213  9.4971  199.678  9.4971  0.36   0.86   0.28  -0.28  -5.957581      4.863198 
1 1 1 18  14 2  o 192.816 2.8030 187.830 274.400 274.400 354.017  15.272  392.149  15.272  0.10   -1.26  0.29  0.05   -9.888046      5.606046 
1 1 1 18  14 3  o 64.269  2.5748 57.618  225.600 225.600 39.563   4.6770  43.286   4.6770  -0.11  -0.11  0.00  -0.05  -2.896027      5.149682 
1 1 1 18  14 4  o 136.480 2.3013 132.947 248.900 248.900 178.297  8.8767  195.144  8.8767  -0.31  -0.80  0.22  -0.20  -6.171829      4.602575 
1 1 1 18  14 5  o 104.229 2.2346 99.415  236.200 236.200 105.852  6.5859  111.865  6.5859  -0.16  -0.24  0.06  -0.14  -2.884628      4.469280 
1 1 1 18  14 6  o 157.603 2.5183 153.574 80.900  80.900  236.664  11.215  261.623  11.215  0.07   0.47   0.06  -0.02  -7.918564      5.036609 
1 1 1 18  14 7  o 124.138 2.4419 120.607 86.800  86.800  139.641  8.5426  170.041  8.5426  0.06   1.04   0.12  -0.01  -12.24450      4.883769 
1 1 1 18  14 8  o 119.109 1.9857 115.844 256.000 256.000 150.426  6.6814  134.009  6.6814  -0.23  -0.92  0.24  -0.13  6.891647       3.971484 
1 1 1 18  14 9  o 162.630 2.4427 158.406 266.500 266.500 284.197  11.215  246.781  11.215  -0.10  -1.57  0.30  -0.04  11.50333       4.885450 
1 1 1 18  14 10 o 145.469 2.4479 141.790 193.900 193.900 207.409  10.070  217.001  10.070  -0.10  -0.03  -0.01 -0.01  -3.297119      4.895739 
1 1 1 18  14 11 o 248.801 3.0262 242.497 292.900 292.900 599.319  21.285  644.466  21.285  0.06   -0.13  0.00  0.00   -9.072891      6.052312 
1 1 1 18  14 12 o 77.224  2.2796 72.935  246.100 246.100 54.405   4.9633  65.430   4.9633  -0.21  -0.47  0.06  -0.06  -7.137833      4.559267 
1 1 1 18  14 13 o 107.642 2.3783 104.601 287.200 287.200 96.880   7.1586  137.302  7.1586  0.95   -3.06  0.38  0.26   -18.77621      4.756554 
1 1 1 18  14 14 o 128.269 2.2692 125.033 21.700  21.700  150.808  8.2085  179.824  8.2085  0.41   0.16   -0.02 -0.02  -11.31070      4.538331 
1 1 1 18  14 15 o 98.303  2.0258 95.114  104.900 104.900 99.075   5.6314  94.685   5.6314  -0.09  0.35   0.34  0.19   2.233200       4.051549 
1 1 1 18  14 16 o 63.395  2.4382 57.710  235.800 235.800 45.863   4.3429  35.173   4.3429  -0.26  -0.38  0.02  -0.04  8.431480       4.876354 
1 1 1 18  14 17 o 47.105  3.0479 40.804  349.800 349.800 28.396   3.9611  16.990   3.9611  0.36   -0.07  -0.02 0.01   12.10717       6.095755 
1 1 1 18  14 18 o 83.149  2.5117 80.421  351.700 351.700 78.697   5.8701  60.800   5.8701  0.16   -0.02  -0.00 0.00   10.76176       5.023447 
1 1 1 18  14 19 o 115.542 2.2927 112.693 106.900 106.900 117.258  7.4450  152.001  7.4450  -0.76  2.51   0.39  0.26   -15.03490      4.585308 
1 1 1 18  14 20 o 34.668  6.3635 27.859  0.0000  0.0000  12.599   4.2474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  14 21 o 78.277  2.2930 74.912  271.600 271.600 73.495   5.0110  50.683   5.0110  0.08   -2.89  0.52  0.03   14.57148       4.585979 
1 1 1 18  14 22 o 58.178  2.8455 53.410  163.600 163.600 32.261   4.6770  36.032   4.6770  -0.04  0.01   -0.00 0.00   -3.240231      5.691082 
1 1 1 18  14 23 o 91.974  3.8657 89.646  0.0000  0.0000  85.235   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  14 24 o 29.620  12.284 18.217  0.0000  0.0000  4.1043   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  14 25 o 40.961  10.404 34.738  0.0000  0.0000  18.565   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  14 26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  14 27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  14 28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  14 29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  14 30 o 51.970  12.639 47.473  0.0000  0.0000  31.593   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  15 0  o 36.562  4.3161 23.354  180.300 180.300 26.916   4.1520  3.9134   4.1520  -2.36  -0.01  -0.17 -0.00  30.44657       8.632288 
1 1 1 18  15 1  o 105.661 2.2404 102.427 290.200 290.200 120.408  6.6814  103.704  6.6814  0.15   -0.42  0.04  0.03   7.904259       4.480719 
1 1 1 18  15 2  o 114.814 2.2786 110.423 353.700 353.700 136.109  7.3972  128.235  7.3972  0.12   -0.01  -0.02 0.00   3.429222       4.557262 
1 1 1 18  15 3  o 99.514  2.2961 95.508  191.100 191.100 108.477  6.4428  90.485   6.4428  -0.54  -0.11  -0.05 -0.02  9.039948       4.592164 
1 1 1 18  15 4  o 144.708 2.2874 140.997 180.600 180.600 199.916  9.3539  220.199  9.3539  -0.49  -0.01  -0.08 -0.00  -7.008179      4.574771 
1 1 1 18  15 5  o 97.547  2.2660 94.491  163.800 163.800 96.212   6.2519  94.589   6.2519  -0.05  0.02   -0.05 0.03   0.8317184      4.532018 
1 1 1 18  15 6  o 26.691  4.0647 15.378  143.000 143.000 1.7181   3.3407  13.267   3.3407  -0.28  0.21   -0.00 0.01   -19.26770      8.129348 
1 1 1 18  15 7  o 188.723 2.7895 183.932 351.600 351.600 360.603  14.890  354.685  14.890  0.07   -0.01  -0.04 0.01   1.567841       5.579089 
1 1 1 18  15 8  o 80.930  2.1478 78.390  334.000 334.000 67.005   4.9156  64.332   4.9156  0.07   -0.03  -0.02 0.03   1.651146       4.295537 
1 1 1 18  15 9  o 138.343 2.3295 134.277 188.800 188.800 191.517  9.1153  192.423  9.1153  -0.02  -0.00  -0.06 -0.02  -0.3277283     4.659067 
1 1 1 18  15 10 o 144.780 2.5093 141.092 232.200 232.200 197.482  10.261  223.683  10.261  -0.31  -0.40  0.01  -0.05  -9.048401      5.018668 
1 1 1 18  15 11 o 149.297 2.5556 145.625 321.500 321.500 215.283  10.786  232.464  10.786  0.54   -0.43  -0.05 0.24   -5.753860      5.111192 
1 1 1 18  15 12 o 91.233  2.1272 86.628  113.300 113.300 85.140   5.4883  81.847   5.4883  -0.06  0.13   0.06  0.06   1.804695       4.254332 
1 1 1 18  15 13 o 148.795 2.4908 144.865 340.600 340.600 203.161  10.452  242.438  10.452  1.81   -0.64  -0.27 0.22   -13.19836      4.981510 
1 1 1 18  15 14 o 47.019  3.2667 40.491  223.700 223.700 22.955   4.3429  21.619   4.3429  -0.05  -0.04  -0.00 -0.04  1.421005       6.533449 
1 1 1 18  15 15 o 76.407  2.3987 71.161  127.500 127.500 51.637   5.1542  66.098   5.1542  -0.57  0.74   0.04  0.15   -9.462769      4.797490 
1 1 1 18  15 16 o 189.608 2.7390 184.766 87.400  87.400  318.320  14.604  407.993  14.604  0.11   2.37   0.18  -0.02  -23.64714      5.478011 
1 1 1 18  15 17 o 83.923  2.2568 80.658  332.000 332.000 76.263   5.3451  65.430   5.3451  1.61   -0.85  -0.58 0.86   6.454323       4.513580 
1 1 1 18  15 18 o 133.343 2.2651 129.966 239.800 239.800 179.872  8.5426  177.438  8.5426  -0.01  -0.01  0.00  -0.00  0.9126587      4.530164 
1 1 1 18  15 19 o 69.751  2.5750 66.539  2.5000  2.5000  54.262   5.0588  43.954   5.0588  0.66   0.03   -0.12 -0.01  7.389435       5.150005 
1 1 1 18  15 20 o 104.756 2.3196 101.447 100.800 100.800 111.913  6.8723  108.763  6.8723  -0.04  0.19   0.21  0.08   1.503387       4.639153 
1 1 1 18  15 21 o 139.688 2.5150 136.219 138.600 138.600 206.788  9.9266  186.601  9.9266  -0.78  0.69   -0.04 0.30   7.225845       5.029949 
1 1 1 18  15 22 o 23.448  8.2900 20.040  0.0000  0.0000  5.1065   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  15 23 o 64.386  8.5240 60.846  0.0000  0.0000  43.429   10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  15 24 o 38.982  15.146 34.339  0.0000  0.0000  14.174   16.942  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  15 25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  15 26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  15 27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  15 28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  16 0  o 137.506 2.5079 134.074 356.800 356.800 176.770  9.7357  203.305  9.7357  0.86   -0.05  -0.13 0.01   -9.648544      5.015719 
1 1 1 18  16 1  o 64.717  2.2495 60.766  243.000 243.000 50.778   4.0565  34.075   4.0565  -0.76  -1.48  0.15  -0.21  12.90491       4.498912 
1 1 1 18  16 2  o 133.899 2.6346 130.660 246.200 246.200 174.575  9.9743  185.647  9.9743  -0.24  -0.53  0.23  -0.25  -4.134460      5.269238 
1 1 1 18  16 3  o 66.899  2.0348 61.530  51.900  51.900  51.828   3.8179  38.418   3.8179  0.48   0.61   0.02  -0.08  10.02286       4.069577 
1 1 1 18  16 4  o 251.700 3.2826 245.232 217.600 217.600 599.987  23.337  677.205  23.337  -1.62  -1.25  -0.09 -0.36  -15.33922      6.565287 
1 1 1 18  16 5  o 146.017 2.5506 142.332 64.200  64.200  234.612  10.499  194.619  10.499  0.64   1.33   0.12  -0.15  13.69453       5.101218 
1 1 1 18  16 6  o 143.972 2.9377 140.318 328.600 328.600 237.093  11.883  181.781  11.883  0.74   -0.45  -0.02 0.03   19.20932       5.875494 
1 1 1 18  16 7  o 85.795  2.6999 83.040  183.900 183.900 79.556   6.5382  68.627   6.5382  -0.16  -0.01  -0.01 -0.00  6.369164       5.399836 
1 1 1 18  16 8  o 60.809  2.6970 54.333  211.200 211.200 39.945   4.6292  34.505   4.6292  -0.26  -0.16  -0.04 -0.07  4.473450       5.393939 
1 1 1 18  16 9  o 79.618  2.3593 75.960  223.900 223.900 69.391   5.2974  58.176   5.2974  -0.42  -0.41  -0.00 -0.11  7.043076       4.718540 
1 1 1 18  16 10 f 28.957  4.2850 22.819  0.0000  0.0000  8.4472   2.4817  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  16 11 o 84.394  2.1203 80.491  56.700  56.700  68.914   5.0588  74.115   5.0588  0.07   0.10   0.01  -0.02  -3.081947      4.240688 
1 1 1 18  16 12 o 86.249  2.4314 83.513  73.700  73.700  69.057   5.9178  80.701   5.9178  0.08   0.28   0.02  -0.01  -6.750641      4.862833 
1 1 1 18  16 13 o 144.890 2.3300 141.210 177.900 177.900 204.355  9.5448  217.622  9.5448  -0.24  0.01   -0.04 0.00   -4.578400      4.659903 
1 1 1 18  16 14 o 119.434 2.2054 116.323 282.700 282.700 149.424  7.4450  137.302  7.4450  0.19   -0.83  0.32  0.15   5.074745       4.410757 
1 1 1 18  16 15 o 75.903  2.1608 70.510  27.800  27.800  62.280   4.6292  53.642   4.6292  0.60   0.32   -0.10 -0.15  5.690224       4.321689 
1 1 1 18  16 16 o 30.703  3.8859 21.784  0.0000  0.0000  9.4971   2.3862  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  16 17 o 110.196 2.1371 107.416 241.800 241.800 109.670  6.6336  135.059  6.6336  -0.67  -1.25  0.10  -0.16  -11.51998      4.274159 
1 1 1 18  16 18 o 109.346 2.3827 105.977 94.200  94.200  139.784  7.3018  102.416  7.3018  -0.22  2.96   0.41  0.06   17.08702       4.765324 
1 1 1 18  16 19 o 129.218 2.4220 125.965 165.500 165.500 182.354  8.8290  154.578  8.8290  -0.77  0.20   -0.07 0.04   10.74752       4.843943 
1 1 1 18  16 20 o 124.468 2.3453 119.794 292.500 292.500 154.149  8.2563  157.967  8.2563  0.08   -0.20  0.19  0.19   -1.533714      4.690692 
1 1 1 18  16 21 o 71.500  8.1765 68.235  0.0000  0.0000  53.451   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  16 22 o 55.377  12.221 49.861  0.0000  0.0000  34.886   13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  16 23 o 70.827  9.2649 67.282  0.0000  0.0000  53.499   13.124  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  16 24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  16 25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  17 0  o 175.226 2.6112 170.765 101.600 101.600 321.660  12.933  296.223  12.933  -0.21  1.04   0.34  0.15   7.258316       5.222431 
1 1 1 18  17 1  f 75.341  2.2940 71.350  208.200 208.200 51.160   4.8679  63.187   4.8679  -0.89  -0.48  -0.14 -0.21  -7.981346      4.587956 
1 1 1 18  17 2  o 105.952 2.2234 102.981 35.000  35.000  125.228  6.6336  100.889  6.6336  2.45   1.72   -0.30 -0.82  11.48594       4.446732 
1 1 1 18  17 3  o 100.886 2.2437 98.184  63.700  63.700  107.952  6.3950  96.641   6.3950  0.16   0.32   0.03  -0.04  5.605652       4.487461 
1 1 1 18  17 4  o 105.652 2.5394 102.723 1.7000  1.7000  113.249  7.5881  111.245  7.5881  0.09   0.00   -0.12 -0.01  0.9485931      5.078748 
1 1 1 18  17 5  o 136.004 2.6314 132.485 3.5000  3.5000  179.490  10.118  192.805  10.118  0.50   0.03   -0.15 -0.02  -4.895065      5.262797 
1 1 1 18  17 6  f 34.535  3.1254 29.999  230.500 230.500 16.990   2.8157  8.1608   2.8157  -1.09  -1.32  0.06  -0.30  13.15402       6.250888 
1 1 1 18  17 7  o 22.913  5.5666 6.5513  0.0000  0.0000  5.5360   2.5294  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  17 8  o 134.096 2.8891 130.652 60.700  60.700  166.462  10.929  196.671  10.929  0.81   1.44   0.18  -0.30  -11.26408      5.778194 
1 1 1 18  17 9  o 112.605 2.2177 109.723 139.100 139.100 126.278  7.0632  128.569  7.0632  -0.06  0.05   -0.01 0.08   -1.017166      4.435480 
1 1 1 18  17 10 o 44.025  3.1474 40.312  320.200 320.200 20.808   3.9134  18.374   3.9134  0.10   -0.09  -0.01 0.04   2.764275       6.294805 
1 1 1 18  17 11 o 80.892  2.2129 77.300  262.100 262.100 62.709   5.0588  68.866   5.0588  -0.03  -0.21  0.04  -0.01  -3.805344      4.425734 
1 1 1 18  17 12 o 89.230  2.4307 86.734  44.800  44.800  88.815   6.1087  71.872   6.1087  0.73   0.72   -0.00 -0.16  9.493439       4.861439 
1 1 1 18  17 13 o 45.718  3.4448 38.977  0.0000  0.0000  21.046   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  17 14 o 34.916  4.0321 28.990  0.0000  0.0000  12.313   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  17 15 f 48.192  4.2087 44.187  0.0000  0.0000  23.480   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  17 16 o 41.558  8.4471 38.105  0.0000  0.0000  18.660   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  17 17 o 149.219 5.1652 145.440 0.0000  0.0000  226.737  15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  17 18 o 44.172  9.1662 34.104  0.0000  0.0000  21.285   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  17 19 o 38.803  13.048 33.982  0.0000  0.0000  16.608   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  17 20 o 49.687  12.529 45.923  0.0000  0.0000  28.730   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  17 21 f 119.043 6.7752 116.028 0.0000  0.0000  146.847  16.131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  17 22 o 41.080  14.417 27.768  0.0000  0.0000  19.137   14.699  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  17 23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  18 0  o 77.226  2.4061 71.546  56.800  56.800  70.250   5.2019  50.540   5.2019  0.95   1.46   0.10  -0.23  12.76131       4.812147 
1 1 1 18  18 1  o 85.003  2.1638 82.021  291.400 291.400 73.686   5.2019  71.538   5.2019  0.05   -0.13  0.11  0.10   1.263245       4.327635 
1 1 1 18  18 2  o 150.300 2.3495 146.471 194.700 194.700 213.756  9.9743  241.102  9.9743  -0.89  -0.23  -0.12 -0.07  -9.097122      4.699023 
1 1 1 18  18 3  o 55.683  2.6385 52.038  232.600 232.600 32.739   4.1520  29.780   4.1520  -0.13  -0.17  0.03  -0.10  2.656898       5.277018 
1 1 1 18  18 4  o 73.654  3.1597 69.960  282.800 282.800 62.375   6.5382  47.820   6.5382  0.21   -0.94  0.15  0.07   9.881195       6.319437 
1 1 1 18  18 5  o 74.843  2.1903 72.212  201.400 201.400 66.766   4.5815  46.770   4.5815  -1.33  -0.52  -0.11 -0.10  13.35884       4.380629 
1 1 1 18  18 6  o 70.707  2.0305 67.165  81.800  81.800  47.629   4.0565  52.926   4.0565  0.11   0.78   0.51  -0.15  -3.745979      4.061007 
1 1 1 18  18 7  f 14.923  5.3718 5.4575  0.0000  0.0000  1.9090   2.0521  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  18 8  o 49.516  2.8796 44.358  355.700 355.700 21.762   4.0088  27.966   4.0088  0.09   -0.01  -0.00 0.00   -6.264717      5.759184 
1 1 1 18  18 9  o 57.376  3.0093 53.621  54.500  54.500  36.413   4.8679  30.305   4.8679  0.16   0.23   0.02  -0.04  5.323383       6.018593 
1 1 1 18  18 10 o 46.146  6.9291 41.903  0.0000  0.0000  21.953   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  18 11 o 52.734  6.0183 49.008  0.0000  0.0000  28.491   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  18 12 o 39.833  7.6409 31.753  0.0000  0.0000  16.990   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  18 13 o 77.459  3.8815 73.962  0.0000  0.0000  60.610   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  18 14 o 42.932  5.7248 37.476  0.0000  0.0000  18.851   4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  18 15 o 49.753  5.8513 44.906  0.0000  0.0000  25.389   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  18 16 o 69.705  3.8341 64.940  0.0000  0.0000  49.156   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  18 17 o 52.308  6.2497 44.270  0.0000  0.0000  28.205   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  18 18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  18 19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 18  19 0  o 90.685  2.2397 88.242  344.300 344.300 90.437   5.7269  75.499   5.7269  0.29   -0.08  -0.01 0.01   8.236023       4.479328 
1 1 1 18  19 1  o 54.956  4.3420 45.696  0.0000  0.0000  30.591   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  19 2  o 27.603  8.7767 20.807  0.0000  0.0000  7.9699   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  19 3  o 57.001  7.2423 54.036  0.0000  0.0000  33.645   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  19 4  o 66.962  4.7751 61.022  0.0000  0.0000  45.529   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  19 5  o 90.275  3.6477 87.989  0.0000  0.0000  82.229   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  19 6  o 18.742  8.1261 4.4412  0.0000  0.0000  -0.3818  5.6314  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  19 7  o 98.815  4.0810 96.099  0.0000  0.0000  98.789   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  19 8  o 47.659  6.1083 38.082  0.0000  0.0000  23.337   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  19 9  o 52.847  6.0957 46.771  0.0000  0.0000  28.730   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  19 10 o 48.496  5.8061 41.956  0.0000  0.0000  24.148   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  19 11 o 93.938  4.9534 90.606  0.0000  0.0000  89.960   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  19 12 o 74.394  4.9396 71.148  0.0000  0.0000  56.410   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  19 13 o 31.632  9.8329 25.185  0.0000  0.0000  10.881   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  19 14 o 32.385  9.4892 25.290  0.0000  0.0000  11.549   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  20 0  o 24.789  8.3990 18.757  0.0000  0.0000  6.1564   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  20 1  o 72.557  5.2291 68.422  0.0000  0.0000  53.785   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  20 2  o 37.941  9.0456 32.840  0.0000  0.0000  15.892   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  20 3  o 40.110  8.5787 21.430  0.0000  0.0000  17.610   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  20 4  o 45.461  6.0888 37.812  0.0000  0.0000  21.285   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  20 5  o 62.350  6.0468 57.053  0.0000  0.0000  40.041   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  20 6  o 75.953  5.3723 71.640  0.0000  0.0000  59.082   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 18  20 7  o 21.060  9.0677 14.203  0.0000  0.0000  0.2863   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  0  0  o 61.066  2.6681 18.848  0.0000  0.0000  37.511   3.2452  37.511   3.2452  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  1  o 293.945 5.5408 195.146 0.0000  0.0000  865.667  32.548  865.667  32.548  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  2  f 200.294 4.6877 198.210 0.0000  0.0000  402.075  18.756  402.075  18.756  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  3  o 566.128 11.932 566.128 0.0000  0.0000  3221.71  134.964 3221.71  134.964 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  4  o 171.732 5.0535 171.730 0.0000  0.0000  295.889  17.324  295.889  17.324  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  5  o 575.692 14.619 575.692 0.0000  0.0000  3340.21  168.084 3340.21  168.084 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  6  o 348.147 8.9232 348.147 0.0000  0.0000  1217.20  62.041  1217.20  62.041  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  7  f 492.336 12.668 492.336 0.0000  0.0000  2440.66  124.560 2440.66  124.560 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  8  o 91.254  4.2030 88.245  0.0000  0.0000  83.851   7.6359  83.851   7.6359  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  9  o 193.477 5.5725 193.475 0.0000  0.0000  375.684  21.524  375.684  21.524  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  10 o 99.885  4.0276 63.242  0.0000  0.0000  100.316  8.0176  100.316  8.0176  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  11 o 85.741  4.1113 45.056  0.0000  0.0000  74.068   7.0154  74.068   7.0154  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  12 o 349.565 7.9001 349.565 0.0000  0.0000  1226.89  55.169  1226.89  55.169  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  13 o 418.703 9.0595 418.703 0.0000  0.0000  1761.83  75.786  1761.83  75.786  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  14 o 90.335  3.5782 89.896  0.0000  0.0000  82.038   6.4428  82.038   6.4428  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  15 o 141.404 4.3629 141.403 0.0000  0.0000  200.727  12.313  200.727  12.313  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  16 o 151.386 4.7231 151.386 0.0000  0.0000  230.126  14.269  230.126  14.269  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  17 o 110.807 4.4518 31.757  0.0000  0.0000  123.510  9.8312  123.510  9.8312  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  18 o 232.613 5.4744 232.613 0.0000  0.0000  542.957  25.437  542.957  25.437  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  19 o 11.453  7.6719 0.2655  0.0000  0.0000  -1.3840  4.7247  -1.3840  4.7247  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  20 o 133.763 4.8663 133.763 0.0000  0.0000  179.920  12.981  179.920  12.981  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  21 o 133.455 4.4991 133.455 0.0000  0.0000  178.965  11.979  178.965  11.979  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  22 o 280.864 6.8739 280.864 0.0000  0.0000  793.031  38.561  793.031  38.561  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  23 o 210.799 5.5325 210.799 0.0000  0.0000  446.268  23.289  446.268  23.289  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  24 o 21.362  12.059 7.2931  0.0000  0.0000  6.2519   7.7790  6.2519   7.7790  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  25 o 121.441 4.7909 121.441 0.0000  0.0000  148.422  11.597  148.422  11.597  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  26 o 145.245 5.7698 145.229 0.0000  0.0000  212.515  16.703  212.515  16.703  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  27 o 31.649  11.394 16.270  0.0000  0.0000  13.363   6.5859  13.363   6.5859  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  28 o 343.390 7.1923 343.390 0.0000  0.0000  1186.28  49.347  1186.28  49.347  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  29 o 75.187  7.8322 75.185  0.0000  0.0000  58.701   11.549  58.701   11.549  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  30 o 38.414  13.566 30.598  0.0000  0.0000  19.662   9.4494  19.662   9.4494  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  31 o 124.969 5.0782 124.969 0.0000  0.0000  157.490  12.647  157.490  12.647  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  32 o 143.574 10.021 143.574 0.0000  0.0000  212.277  28.491  212.277  28.491  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  33 o 56.771  15.533 53.993  0.0000  0.0000  39.706   15.224  39.706   15.224  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  34 o 49.679  22.578 46.869  0.0000  0.0000  38.943   24.101  38.943   24.101  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  35 o 111.124 12.082 111.124 0.0000  0.0000  131.766  26.296  131.766  26.296  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  36 o 56.791  24.329 55.811  0.0000  0.0000  50.778   28.062  50.778   28.062  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  37 o 18.739  13.359 1.7614  0.0000  0.0000  -21.0463 20.092  -21.0463 20.092  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 19  0  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  0  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  0  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  0  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  1  0  o 183.135 2.1508 176.764 247.400 247.400 380.027  11.072  293.837  11.072  -3.31  -7.95  1.15  -1.15  23.53178       4.301607 
1 1 1 19  1  1  o 247.128 2.9776 240.528 93.100  93.100  595.215  20.808  627.619  20.808  -0.13  2.32   2.04  0.22   -6.556229      5.955261 
1 1 1 19  1  2  o 142.811 2.4248 134.322 299.100 299.100 215.522  9.7834  192.949  9.7834  1.22   -2.19  0.71  1.14   7.903290       4.849698 
1 1 1 19  1  3  o 200.822 2.9239 189.881 213.700 213.700 406.036  16.608  401.312  16.608  -0.10  -0.07  -0.06 -0.15  1.176331       5.847863 
1 1 1 19  1  4  o 196.815 2.9230 190.387 195.200 195.200 354.924  16.226  421.976  16.226  -3.74  -1.02  -0.72 -0.42  -17.03435      5.846061 
1 1 1 19  1  5  o 197.233 2.9227 191.133 108.500 108.500 447.318  16.178  335.453  16.178  -2.89  8.62   1.32  0.99   28.35864       5.845372 
1 1 1 19  1  6  o 264.207 3.5849 257.983 93.100  93.100  755.949  26.725  644.466  26.725  -0.21  3.83   0.67  0.07   21.09772       7.169755 
1 1 1 19  1  7  o 157.250 2.3363 151.578 296.500 296.500 224.589  10.356  271.407  10.356  3.11   -6.23  1.70  2.26   -14.88628      4.672528 
1 1 1 19  1  8  o 102.705 2.6779 95.327  323.800 323.800 104.850  7.7790  106.329  7.7790  0.11   -0.08  -0.15 0.48   -0.7202377     5.355816 
1 1 1 19  1  9  o 237.924 3.4059 230.461 142.700 142.700 588.772  22.908  545.725  22.908  -0.74  0.56   -0.05 0.20   9.046371       6.811777 
1 1 1 19  1  10 f 189.857 2.7035 183.090 132.000 132.000 346.000  14.508  376.018  14.508  -1.01  1.12   0.06  0.53   -7.905548      5.406951 
1 1 1 19  1  11 o 127.700 2.0506 118.799 116.600 116.600 153.958  7.3972  172.666  7.3972  -0.88  1.77   0.51  0.68   -7.324936      4.101105 
1 1 1 19  1  12 o 311.789 3.5699 304.883 141.500 141.500 924.320  31.450  1025.26  31.450  -3.24  2.58   -0.30 1.29   -16.18668      7.139814 
1 1 1 19  1  13 o 53.848  2.5584 43.738  295.700 295.700 36.175   3.8179  22.669   3.8179  1.41   -2.92  0.58  0.73   12.54068       5.116737 
1 1 1 19  1  14 o 129.603 2.1492 120.163 226.300 226.300 174.336  7.8745  162.023  7.8745  -0.38  -0.40  0.01  -0.17  4.750206       4.298445 
1 1 1 19  1  15 o 131.551 2.1298 123.328 79.600  79.600  168.418  7.9222  178.106  7.9222  0.04   0.24   0.05  -0.02  -3.682220      4.259559 
1 1 1 19  1  16 f 139.061 2.2447 132.880 158.500 158.500 193.760  8.8290  193.426  8.8290  -0.05  0.02   -1.84 1.72   0.1201172      4.489417 
1 1 1 19  1  17 o 132.888 2.0951 127.267 77.500  77.500  178.059  7.8745  175.481  7.8745  0.03   0.13   0.22  -0.10  0.9696350      4.190145 
1 1 1 19  1  18 o 92.587  2.2165 83.928  307.500 307.500 76.072   5.7746  96.164   5.7746  1.89   -2.46  0.28  1.04   -10.85030      4.433002 
1 1 1 19  1  19 f 377.176 4.1963 367.542 233.600 233.600 1414.40  44.765  1444.13  44.765  -0.21  -0.28  0.06  -0.19  -3.941437      8.392653 
1 1 1 19  1  20 o 256.906 3.2316 250.579 204.600 204.600 651.672  23.480  672.146  23.480  -0.48  -0.22  -0.22 -0.25  -3.984680      6.463286 
1 1 1 19  1  21 o 72.692  2.9479 63.855  339.700 339.700 52.640   6.0610  53.308   6.0610  0.01   -0.00  -0.00 0.00   -0.4595718     5.895861 
1 1 1 19  1  22 o 251.287 3.0564 244.728 152.500 152.500 612.873  21.714  653.868  21.714  -1.22  0.63   -0.29 0.41   -8.157013      6.112739 
1 1 1 19  1  23 o 200.964 2.7460 195.775 30.000  30.000  396.396  15.606  413.195  15.606  0.44   0.26   -0.12 -0.21  -4.179596      5.491906 
1 1 1 19  1  24 o 254.479 3.5316 248.045 293.500 293.500 686.988  25.389  613.970  25.389  0.51   -1.18  0.11  0.12   14.34651       7.063181 
1 1 1 19  1  25 o 182.393 2.6459 177.767 223.400 223.400 337.887  13.649  328.914  13.649  -0.07  -0.06  -0.00 -0.02  2.459564       5.291880 
1 1 1 19  1  26 o 102.267 2.6402 98.328  223.300 223.300 106.902  7.6359  102.750  7.6359  -0.06  -0.06  -0.00 -0.03  2.029984       5.280478 
1 1 1 19  1  27 o 258.438 3.1417 251.898 210.400 210.400 648.045  22.955  692.810  22.955  -0.22  -0.13  -0.01 -0.02  -8.660721      6.283401 
1 1 1 19  1  28 o 69.796  4.1212 62.384  159.000 159.000 53.308   8.1131  44.908   8.1131  -0.23  0.09   -0.03 0.03   6.017136       8.242368 
1 1 1 19  1  29 o 102.322 2.7406 98.408  349.800 349.800 99.218   7.9222  111.006  7.9222  0.12   -0.02  -0.01 0.00   -5.760162      5.481214 
1 1 1 19  1  30 o 109.317 2.8031 105.644 155.100 155.100 131.480  8.6381  108.954  8.6381  -0.44  0.20   -0.03 0.03   10.30297       5.606105 
1 1 1 19  1  31 o 138.652 2.6902 134.698 224.900 224.900 198.341  10.547  187.747  10.547  -0.06  -0.06  -0.00 -0.01  3.820618       5.380358 
1 1 1 19  1  32 o 113.300 6.1708 110.003 0.0000  0.0000  129.905  13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  1  33 o 60.558  13.850 56.111  0.0000  0.0000  40.613   16.417  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  1  34 o 58.189  9.0627 50.057  0.0000  0.0000  35.029   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  1  35 o 53.809  18.268 46.886  0.0000  0.0000  33.025   23.480  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  1  36 o 32.794  13.456 25.299  0.0000  0.0000  5.7746   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  1  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  1  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  1  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  1  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  1  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  2  0  o 252.120 2.9082 244.005 68.100  68.100  673.434  20.712  600.083  20.712  1.17   2.92   0.54  -0.52  14.54707       5.816319 
1 1 1 19  2  1  f 442.578 4.6703 431.433 268.900 268.900 1969.29  58.462  1957.59  58.462  -0.00  -0.06  0.07  -0.00  1.320984       9.340514 
1 1 1 19  2  2  o 300.807 3.4400 292.896 109.100 109.100 937.969  29.255  874.639  29.255  -0.45  1.29   0.26  0.20   10.52664       6.880092 
1 1 1 19  2  3  o 409.349 5.0587 398.851 158.700 158.700 1720.98  58.557  1640.32  58.557  -0.69  0.27   -0.14 0.13   9.851471       10.11737 
1 1 1 19  2  4  o 347.211 4.4502 338.387 336.100 336.100 1152.20  43.668  1265.59  43.668  1.31   -0.58  -0.14 0.16   -16.32904      8.900417 
1 1 1 19  2  5  o 82.161  2.2208 26.474  297.000 297.000 63.664   5.1542  71.538   5.1542  0.77   -1.51  0.91  1.25   -4.792076      4.441529 
1 1 1 19  2  6  o 260.927 3.5761 254.313 145.000 145.000 687.322  26.391  676.537  26.391  -0.10  0.07   -0.02 0.07   2.066772       7.152174 
1 1 1 19  2  7  o 382.163 4.9636 372.486 51.700  51.700  1498.54  53.642  1432.58  53.642  0.31   0.39   0.03  -0.11  8.629120       9.927132 
1 1 1 19  2  8  o 182.214 2.6494 176.919 144.300 144.300 321.708  13.649  343.184  13.649  -0.66  0.48   -0.09 0.26   -5.893021      5.298784 
1 1 1 19  2  9  o 101.414 3.0745 92.121  311.900 311.900 120.217  8.7335  87.096   8.7335  3.31   -3.68  0.17  1.55   16.32941       6.148996 
1 1 1 19  2  10 o 226.422 3.2992 220.584 122.400 122.400 480.056  21.094  548.111  21.094  -1.38  2.17   0.23  0.49   -15.02827      6.598483 
1 1 1 19  2  11 o 137.458 2.0872 131.442 114.600 114.600 165.698  8.0654  213.995  8.0654  -2.00  4.37   0.58  0.67   -17.56789      4.174483 
1 1 1 19  2  12 o 339.285 3.8591 330.770 32.600  32.600  1153.49  37.034  1154.59  37.034  0.01   0.01   -0.05 -0.11  -0.1617737     7.718263 
1 1 1 19  2  13 o 71.197  2.3637 62.226  312.000 312.000 43.858   4.7247  58.128   4.7247  1.82   -2.02  0.10  0.96   -10.02115      4.727433 
1 1 1 19  2  14 o 89.372  1.9696 81.047  159.500 159.500 87.383   4.9633  72.827   4.9633  -1.99  0.75   -0.59 0.51   8.143372       3.939175 
1 1 1 19  2  15 o 198.318 2.5362 193.339 306.200 306.200 382.652  14.222  405.225  14.222  1.05   -1.44  0.41  1.30   -5.691238      5.072371 
1 1 1 19  2  16 o 148.080 2.1096 141.313 268.400 268.400 209.747  8.8290  229.457  8.8290  -0.01  -0.44  0.05  -0.00  -6.655182      4.219170 
1 1 1 19  2  17 o 180.793 2.6322 175.112 292.500 292.500 333.448  13.458  321.374  13.458  0.06   -0.14  0.02  0.02   3.339249       5.264371 
1 1 1 19  2  18 o 245.708 3.0021 239.609 16.700  16.700  624.422  20.855  586.052  20.855  1.39   0.42   -0.50 -0.33  7.808060       6.004111 
1 1 1 19  2  19 o 175.730 2.3844 171.466 121.800 121.800 290.974  11.836  328.151  11.836  -1.16  1.86   0.27  0.54   -10.57787      4.768889 
1 1 1 19  2  20 o 111.009 2.2144 106.944 212.000 212.000 102.655  6.8723  146.036  6.8723  -3.71  -2.32  -0.29 -0.60  -19.53951      4.428735 
1 1 1 19  2  21 o 75.451  2.3709 50.736  276.800 276.800 58.271   5.0588  55.789   5.0588  0.01   -0.10  0.06  0.01   1.644539       4.741748 
1 1 1 19  2  22 o 46.751  3.8261 18.062  212.400 212.400 22.335   5.0588  21.571   5.0588  -0.01  -0.01  -0.00 -0.00  0.8166428      7.652150 
1 1 1 19  2  23 o 119.956 2.2650 115.942 356.100 356.100 140.977  7.6836  147.277  7.6836  0.23   -0.02  -0.10 0.01   -2.625793      4.530074 
1 1 1 19  2  24 o 146.092 2.5983 141.987 231.900 231.900 247.736  10.642  182.449  10.642  -2.94  -3.74  0.16  -0.66  22.34431       5.196540 
1 1 1 19  2  25 o 55.081  4.5636 47.883  353.200 353.200 22.096   6.8723  40.327   6.8723  0.41   -0.05  -0.02 0.00   -16.54881      9.127238 
1 1 1 19  2  26 o 317.807 3.7593 309.773 40.800  40.800  998.435  33.789  1030.70  33.789  0.37   0.32   -0.03 -0.21  -5.075623      7.518544 
1 1 1 19  2  27 o 155.019 3.5715 151.075 226.800 226.800 233.705  15.653  249.263  15.653  -0.13  -0.14  0.00  -0.03  -5.018112      7.143044 
1 1 1 19  2  28 o 20.072  8.6638 13.934  0.0000  0.0000  -0.6204  6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  2  29 o 70.593  3.5171 64.830  29.600  29.600  52.735   7.0154  47.533   7.0154  0.24   0.14   -0.06 -0.11  3.684433       7.034295 
1 1 1 19  2  30 o 153.808 2.7332 149.759 53.100  53.100  247.068  11.883  228.026  11.883  0.30   0.40   0.03  -0.11  6.190170       5.466470 
1 1 1 19  2  31 o 142.614 4.1431 139.003 8.5000  8.5000  212.897  16.703  197.912  16.703  0.21   0.03   -0.04 -0.01  5.253830       8.286113 
1 1 1 19  2  32 o 192.092 6.6831 187.230 0.0000  0.0000  374.395  25.676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  2  33 o 86.075  9.3147 82.104  0.0000  0.0000  76.502   16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  2  34 o 61.524  13.293 57.563  0.0000  0.0000  42.045   15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  2  35 o 96.509  7.8132 93.902  0.0000  0.0000  95.878   15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  2  36 f 41.289  17.928 28.826  0.0000  0.0000  4.7724   27.489  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  2  37 f 31.274  13.959 18.180  0.0000  0.0000  -2.9589  17.849  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  2  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  2  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  2  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  2  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  3  0  o 382.112 4.2135 372.241 154.600 154.600 1497.49  45.529  1428.91  45.529  -1.18  0.56   -0.34 0.41   8.973755       8.426950 
1 1 1 19  3  1  o 192.195 2.4247 184.810 204.500 204.500 437.487  13.029  307.486  13.029  -11.24 -5.13  -1.17 -1.35  33.81999       4.849462 
1 1 1 19  3  2  o 149.594 2.3805 139.698 209.900 209.900 229.935  10.070  218.004  10.070  -0.32  -0.19  -0.06 -0.10  3.987793       4.761087 
1 1 1 19  3  3  o 201.678 2.9955 195.582 170.400 170.400 414.579  17.085  399.832  17.085  -0.52  0.09   -0.32 0.11   3.656006       5.991008 
1 1 1 19  3  4  o 111.780 2.4309 94.785  343.800 343.800 128.426  7.6836  121.696  7.6836  0.70   -0.20  -0.67 0.43   3.009987       4.861875 
1 1 1 19  3  5  o 175.445 2.6947 169.119 43.000  43.000  321.565  13.363  294.935  13.363  1.40   1.31   -0.07 -0.94  7.589249       5.389433 
1 1 1 19  3  6  o 321.889 4.1358 313.957 130.900 130.900 1037.81  37.654  1039.43  37.654  -0.02  0.02   0.04  0.27   -0.2520142     8.271684 
1 1 1 19  3  7  o 256.697 3.6043 250.213 32.100  32.100  714.573  26.105  607.957  26.105  2.55   1.60   -0.19 -0.39  20.76683       7.208666 
1 1 1 19  3  8  f 134.856 2.3172 129.196 233.400 233.400 191.946  8.8290  172.332  8.8290  -1.27  -1.71  0.32  -1.06  7.272446       4.634458 
1 1 1 19  3  9  o 405.049 5.4362 394.805 175.400 175.400 1652.88  62.280  1643.28  62.280  -0.03  0.00   -0.02 0.00   1.184113       10.87244 
1 1 1 19  3  10 o 97.574  2.1979 84.790  41.100  41.100  90.962   6.0610  99.696   6.0610  0.64   0.56   -0.06 -0.44  -4.475342      4.395789 
1 1 1 19  3  11 o 103.363 1.8849 97.660  179.700 179.700 118.260  5.4883  96.116   5.4883  -1.98  0.01   -0.38 0.00   10.71179       3.769701 
1 1 1 19  3  12 o 170.249 2.3390 163.991 52.700  52.700  291.165  11.263  289.112  11.263  0.04   0.05   0.04  -0.14  0.6026764      4.677910 
1 1 1 19  3  13 f 305.690 3.5058 297.957 195.600 195.600 960.113  30.305  913.821  30.305  -0.28  -0.08  -0.02 -0.02  7.571777       7.011571 
1 1 1 19  3  14 o 293.341 3.4514 285.766 252.300 252.300 852.018  28.634  873.542  28.634  -0.13  -0.39  0.20  -0.14  -3.668701      6.902822 
1 1 1 19  3  15 o 245.805 3.0278 239.560 326.700 326.700 619.506  21.046  591.492  21.046  0.51   -0.34  -0.08 0.18   5.698425       6.055602 
1 1 1 19  3  16 o 163.499 2.4163 157.229 277.800 277.800 257.090  11.167  278.470  11.167  0.11   -0.83  0.22  0.06   -6.538361      4.832625 
1 1 1 19  3  17 o 134.719 2.1195 130.551 342.800 342.800 192.758  8.0654  170.948  8.0654  1.82   -0.56  -0.59 0.40   8.094589       4.239049 
1 1 1 19  3  18 o 244.473 3.4923 238.308 68.600  68.600  600.464  24.148  598.699  24.148  0.01   0.02   0.04  -0.04  0.3611298      6.984631 
1 1 1 19  3  19 o 140.986 2.3242 134.138 332.700 332.700 209.795  9.2585  188.606  9.2585  0.46   -0.24  -0.04 0.05   7.514771       4.648494 
1 1 1 19  3  20 o 27.698  5.1879 13.924  108.000 108.000 4.8679   4.2952  11.024   4.2952  -0.07  0.22   0.02  0.01   -9.575443      10.37590 
1 1 1 19  3  21 o 184.825 2.7593 180.013 11.200  11.200  326.576  14.413  358.551  14.413  1.70   0.34   -0.59 -0.24  -8.650131      5.518565 
1 1 1 19  3  22 o 270.848 4.1677 263.915 68.200  68.200  735.142  31.927  739.485  31.927  0.03   0.08   0.20  -0.19  -0.8017273     8.335356 
1 1 1 19  3  23 o 96.930  2.5542 91.348  3.4000  3.4000  83.613   6.9677  105.279  6.9677  2.36   0.14   -0.66 -0.08  -11.17642      5.108359 
1 1 1 19  3  24 o 278.186 3.4512 271.170 75.000  75.000  773.655  27.155  779.573  27.155  0.02   0.08   0.11  -0.06  -1.063629      6.902416 
1 1 1 19  3  25 o 18.794  8.2391 10.228  0.0000  0.0000  -1.3840  5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  3  26 o 135.799 2.6345 130.695 213.700 213.700 181.017  10.118  188.701  10.118  -0.22  -0.14  -0.06 -0.13  -2.829010      5.269035 
1 1 1 19  3  27 o 147.910 2.8097 144.193 30.800  30.800  232.130  11.740  207.027  11.740  1.48   0.88   -0.36 -0.66  8.485840       5.619472 
1 1 1 19  3  28 o 127.546 2.5969 123.717 56.500  56.500  173.763  9.3539  152.812  9.3539  0.50   0.75   0.08  -0.19  8.213089       5.193838 
1 1 1 19  3  29 o 61.735  4.1566 56.953  199.400 199.400 31.450   7.1586  46.054   7.1586  -0.18  -0.06  -0.01 -0.00  -11.82770      8.313282 
1 1 1 19  3  30 o 156.725 2.8028 152.761 144.600 144.600 261.289  12.408  232.416  12.408  -0.29  0.21   -0.01 0.03   9.211380       5.605573 
1 1 1 19  3  31 o 102.173 7.4735 97.438  0.0000  0.0000  106.091  15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  3  32 o 76.932  10.422 72.135  0.0000  0.0000  61.421   16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  3  33 o 112.589 7.4179 109.738 0.0000  0.0000  129.523  16.703  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  3  34 o 85.006  8.7862 80.516  0.0000  0.0000  74.688   14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  3  35 o 116.872 11.148 113.912 0.0000  0.0000  145.081  26.057  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  3  36 o 133.336 10.129 129.959 0.0000  0.0000  187.890  27.012  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  3  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  3  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  3  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  3  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  3  41 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  4  0  o 302.321 3.3664 294.698 115.000 115.000 940.308  28.778  890.674  28.778  -0.30  0.64   0.09  0.11   8.208649       6.732728 
1 1 1 19  4  1  o 155.213 2.0484 146.589 67.100  67.100  222.585  8.9721  260.239  8.9721  1.31   3.10   0.63  -0.65  -12.12984      4.096814 
1 1 1 19  4  2  o 60.737  1.9436 47.651  21.800  21.800  44.336   3.2930  30.162   3.2930  1.86   0.75   -0.24 -0.23  11.66838       3.887210 
1 1 1 19  4  3  o 125.697 2.1748 113.854 62.300  62.300  160.210  7.7313  156.010  7.7313  0.01   0.02   0.00  -0.00  1.670578       4.349509 
1 1 1 19  4  4  o 230.325 3.3041 223.645 177.100 177.100 523.963  21.524  538.757  21.524  -0.24  0.01   -0.10 0.01   -3.211655      6.608291 
1 1 1 19  4  5  o 92.580  2.1757 82.997  106.100 106.100 93.826   5.6792  78.077   5.6792  -0.62  2.13   0.71  0.45   8.505585       4.351384 
1 1 1 19  4  6  o 173.843 2.8264 161.795 359.300 359.300 289.781  13.888  315.647  13.888  0.64   -0.01  -0.11 0.00   -7.439606      5.652713 
1 1 1 19  4  7  o 89.340  2.0208 77.902  152.100 152.100 80.033   5.1065  79.699   5.1065  -0.02  0.01   -0.06 0.09   0.1869659      4.041669 
1 1 1 19  4  8  o 179.465 2.7936 174.262 26.100  26.100  311.352  14.174  333.782  14.174  0.58   0.29   -0.10 -0.13  -6.249222      5.587228 
1 1 1 19  4  9  o 207.146 3.0225 202.357 111.100 111.100 420.545  17.706  439.014  17.706  -0.39  1.00   0.72  0.65   -4.458023      6.044993 
1 1 1 19  4  10 o 217.465 3.0803 211.564 120.600 120.600 471.896  18.946  475.475  18.946  -0.02  0.03   0.02  0.03   -0.8229675     6.160641 
1 1 1 19  4  11 o 413.568 4.5378 403.011 145.600 145.600 1625.34  53.021  1811.18  53.021  -2.12  1.45   -0.13 0.34   -22.46765      9.075502 
1 1 1 19  4  12 o 200.463 2.8990 195.380 247.100 247.100 379.931  16.417  425.842  16.417  -0.35  -0.83  0.07  -0.07  -11.45116      5.798005 
1 1 1 19  4  13 o 171.236 2.4073 166.326 255.000 255.000 276.800  11.645  310.875  11.645  -0.72  -2.68  0.90  -0.52  -9.949738      4.814692 
1 1 1 19  4  14 o 159.860 2.2483 154.493 107.800 107.800 259.428  10.165  252.270  10.165  -0.07  0.23   0.12  0.09   2.239029       4.496699 
1 1 1 19  4  15 o 144.615 2.1650 139.850 103.600 103.600 228.455  8.8290  191.087  8.8290  -0.82  3.38   0.84  0.43   12.91985       4.329946 
1 1 1 19  4  16 o 39.935  5.7279 25.640  80.200  80.200  15.892   6.2519  17.419   6.2519  0.01   0.06   0.03  -0.01  -1.937653      11.45571 
1 1 1 19  4  17 o 174.049 2.4533 169.812 45.900  45.900  295.651  12.074  311.256  12.074  0.48   0.50   0.01  -0.34  -4.483170      4.906591 
1 1 1 19  4  18 o 40.315  3.5515 22.274  95.400  95.400  13.745   4.0088  19.090   4.0088  -0.06  0.65   0.20  0.04   -6.629181      7.103048 
1 1 1 19  4  19 o 94.829  2.4227 90.653  239.200 239.200 117.735  6.2996  66.098   6.2996  -3.73  -6.26  0.49  -0.89  27.22661       4.845386 
1 1 1 19  4  20 o 29.931  5.6182 14.261  133.800 133.800 7.9222   4.8679  10.786   4.8679  -0.02  0.02   0.00  0.00   -4.262844      11.23633 
1 1 1 19  4  21 o 111.602 2.0905 107.720 193.300 193.300 133.818  6.5859  115.922  6.5859  -0.66  -0.16  -0.08 -0.04  8.018021       4.180908 
1 1 1 19  4  22 o 173.122 2.5559 168.811 48.200  48.200  315.408  12.504  285.533  12.504  0.50   0.56   0.01  -0.11  8.628372       5.111825 
1 1 1 19  4  23 f 115.085 2.3659 109.496 238.900 238.900 122.508  7.6836  143.220  7.6836  -0.86  -1.43  0.22  -0.43  -8.998695      4.731804 
1 1 1 19  4  24 o 37.725  5.6011 28.596  203.900 203.900 9.9266   5.9178  19.901   5.9178  -0.44  -0.19  -0.03 -0.04  -13.45635      11.20218 
1 1 1 19  4  25 o 43.549  4.8056 37.222  218.000 218.000 11.931   5.4405  28.634   5.4405  -1.29  -1.01  -0.06 -0.22  -19.70648      9.611156 
1 1 1 19  4  26 o 94.176  2.8191 88.507  119.600 119.600 95.878   7.4927  82.276   7.4927  -0.15  0.26   0.02  0.03   7.221222       5.638175 
1 1 1 19  4  27 o 85.020  2.5210 76.508  332.000 332.000 74.306   6.0610  70.632   6.0610  0.05   -0.02  -0.01 0.01   2.161102       5.042077 
1 1 1 19  4  28 o 127.829 2.8519 122.195 163.300 163.300 168.514  10.308  159.494  10.308  -0.44  0.13   -0.26 0.17   3.528076       5.703874 
1 1 1 19  4  29 o 103.100 3.1097 100.304 237.800 237.800 108.334  9.0676  105.279  9.0676  -0.08  -0.13  0.09  -0.18  1.481239       6.219423 
1 1 1 19  4  30 o 27.440  9.8658 22.876  0.0000  0.0000  6.5859   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  4  31 o 91.729  9.5470 87.130  0.0000  0.0000  86.571   17.515  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  4  32 o 77.903  9.6486 74.624  0.0000  0.0000  62.757   15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  4  33 o 29.061  12.569 25.060  0.0000  0.0000  -0.0477  13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  4  34 o 28.978  12.807 24.108  0.0000  0.0000  -2.4817  14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  4  35 o 56.021  18.434 52.794  0.0000  0.0000  36.938   23.910  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  4  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  4  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  4  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  4  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  4  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  5  0  o 298.115 3.7479 290.742 325.000 325.000 866.765  31.593  914.727  31.593  0.93   -0.66  -0.15 0.41   -8.044342      7.495758 
1 1 1 19  5  1  o 296.447 4.0994 289.487 357.000 357.000 855.550  34.361  906.853  34.361  1.83   -0.10  -1.09 0.11   -8.653076      8.198740 
1 1 1 19  5  2  o 247.520 3.5381 241.244 295.300 295.300 607.623  24.769  620.031  24.769  0.08   -0.17  0.08  0.09   -2.506500      7.076153 
1 1 1 19  5  3  o 194.184 3.0503 188.064 319.700 319.700 370.291  16.751  384.990  16.751  0.44   -0.38  -0.07 0.39   -3.784821      6.100677 
1 1 1 19  5  4  o 127.176 2.5934 119.149 358.200 358.200 175.195  9.3062  149.138  9.3062  1.27   -0.04  -0.22 0.01   10.24456       5.186893 
1 1 1 19  5  5  o 174.963 2.7602 169.269 194.000 194.000 274.795  13.601  339.891  13.601  -4.52  -1.13  -0.84 -0.45  -18.60271      5.520317 
1 1 1 19  5  6  o 177.502 2.7125 171.908 95.400  95.400  297.607  13.601  333.782  13.601  -0.17  1.84   0.48  0.09   -10.19000      5.425026 
1 1 1 19  5  7  o 135.213 2.0610 126.973 348.700 348.700 192.328  7.8745  173.811  7.8745  2.86   -0.57  -1.97 0.82   6.847321       4.121984 
1 1 1 19  5  8  o 298.813 3.4333 291.609 53.300  53.300  885.950  29.016  903.512  29.016  0.30   0.40   0.16  -0.54  -2.938690      6.866608 
1 1 1 19  5  9  o 161.529 2.4039 155.038 3.2000  3.2000  271.264  10.977  251.315  10.977  0.88   0.05   -0.27 -0.03  6.174973       4.807720 
1 1 1 19  5  10 o 94.098  2.6539 86.305  122.200 122.200 89.244   7.0632  88.099   7.0632  -0.04  0.06   0.08  0.16   0.6086044      5.307775 
1 1 1 19  5  11 o 66.459  1.9827 54.657  123.900 123.900 46.722   3.7225  41.759   3.7225  -0.53  0.79   0.28  0.70   3.734131       3.965334 
1 1 1 19  5  12 o 183.265 2.5244 178.232 261.100 261.100 322.376  13.076  350.581  13.076  -0.30  -1.92  0.84  -0.27  -7.695129      5.048717 
1 1 1 19  5  13 o 174.767 2.3946 169.827 170.200 170.200 310.732  11.836  300.948  11.836  -0.73  0.13   -0.88 0.31   2.799011       4.789141 
1 1 1 19  5  14 o 277.350 3.2759 270.339 139.800 139.800 809.162  25.676  733.996  25.676  -0.40  0.34   -0.00 0.03   13.55063       6.551876 
1 1 1 19  5  15 o 176.312 2.4626 171.277 237.300 237.300 361.510  12.170  264.869  12.170  -4.13  -6.43  0.47  -1.02  27.40633       4.925154 
1 1 1 19  5  16 o 215.382 2.7425 210.095 67.800  67.800  453.283  16.703  476.477  16.703  0.28   0.69   0.22  -0.21  -5.384384      5.485092 
1 1 1 19  5  17 o 143.853 2.2325 139.428 111.600 111.600 193.283  9.0676  221.631  9.0676  -0.87  2.21   0.57  0.53   -9.853165      4.465009 
1 1 1 19  5  18 o 135.827 2.2753 129.371 352.300 352.300 193.664  8.7335  176.054  8.7335  0.70   -0.10  -0.16 0.04   6.482605       4.550512 
1 1 1 19  5  19 o 36.087  4.6601 27.610  24.800  24.800  15.367   4.6292  11.454   4.6292  0.46   0.21   -0.14 -0.16  6.024391       9.320211 
1 1 1 19  5  20 o 261.987 3.2970 255.223 37.000  37.000  759.195  24.339  621.367  24.339  3.27   2.47   -0.13 -0.45  26.30420       6.594097 
1 1 1 19  5  21 o 165.050 2.5466 160.213 269.600 269.600 263.914  11.883  282.097  11.883  -0.01  -1.10  0.59  -0.01  -5.508316      5.093177 
1 1 1 19  5  22 o 161.608 2.4022 157.521 78.800  78.800  269.498  10.977  253.844  10.977  0.04   0.20   0.02  -0.01  4.843063       4.804349 
1 1 1 19  5  23 o 148.632 2.3861 144.768 314.000 314.000 210.654  10.022  232.225  10.022  0.77   -0.79  0.01  0.32   -7.256607      4.772188 
1 1 1 19  5  24 o 143.394 2.3453 139.128 33.300  33.300  192.853  9.4971  219.531  9.4971  1.36   0.89   -0.17 -0.39  -9.302231      4.690605 
1 1 1 19  5  25 o 120.512 2.4089 115.050 238.700 238.700 149.520  8.2085  141.597  8.2085  -0.02  -0.04  0.00  -0.00  3.286880       4.817714 
1 1 1 19  5  26 o 196.185 2.9415 191.100 220.400 220.400 389.524  16.322  382.699  16.322  -0.16  -0.13  -0.04 -0.26  1.739304       5.882950 
1 1 1 19  5  27 o 147.501 2.6835 143.832 134.000 134.000 200.775  11.167  236.377  11.167  -0.67  0.70   0.00  0.11   -12.06848      5.367045 
1 1 1 19  5  28 o 57.809  4.0477 53.294  252.200 252.200 41.711   6.4905  26.487   6.4905  -0.10  -0.31  0.01  -0.01  13.16745       8.095303 
1 1 1 19  5  29 o 87.718  2.8107 82.790  92.500  92.500  73.686   6.9677  80.940   6.9677  -0.01  0.26   0.07  0.01   -4.134872      5.621446 
1 1 1 19  5  30 o 30.184  9.2045 23.850  0.0000  0.0000  9.4016   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  5  31 o 40.453  14.768 34.233  0.0000  0.0000  15.224   15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  5  32 o 81.772  9.8925 78.500  0.0000  0.0000  69.486   16.178  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  5  33 o 39.978  13.432 33.836  0.0000  0.0000  16.656   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  5  34 o 81.178  14.933 76.928  0.0000  0.0000  74.831   23.337  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  5  35 o 43.321  18.072 35.422  0.0000  0.0000  12.647   26.057  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  5  36 o 35.849  14.911 29.364  0.0000  0.0000  7.3972   17.658  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  5  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  5  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  5  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  5  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  6  0  o 222.873 2.8779 217.000 118.900 118.900 560.185  18.040  438.298  18.040  -3.05  5.52   0.45  0.71   27.34456       5.755851 
1 1 1 19  6  1  o 116.922 2.4686 107.989 57.300  57.300  132.721  8.1608  141.025  8.1608  0.11   0.16   0.02  -0.04  -3.551079      4.937104 
1 1 1 19  6  2  o 146.535 2.7067 142.414 350.000 350.000 220.962  11.215  209.079  11.215  1.43   -0.25  -1.79 0.65   4.054764       5.413446 
1 1 1 19  6  3  o 133.936 2.3191 129.046 172.800 172.800 157.728  8.7335  202.780  8.7335  -5.74  0.73   -1.48 0.38   -16.81824      4.638150 
1 1 1 19  6  4  o 147.746 3.4629 144.117 150.900 150.900 209.175  14.460  228.503  14.460  -1.93  1.08   -1.18 1.90   -6.541046      6.925767 
1 1 1 19  6  5  o 123.699 2.2129 118.998 40.200  40.200  162.691  7.7313  143.888  7.7313  1.30   1.10   -0.10 -0.61  7.600426       4.425747 
1 1 1 19  6  6  o 70.148  2.3139 57.297  79.600  79.600  45.672   4.5815  52.974   4.5815  0.05   0.26   0.03  -0.01  -5.204597      4.627840 
1 1 1 19  6  7  o 275.169 3.2898 268.353 323.700 323.700 721.397  25.580  797.135  25.580  1.62   -1.19  -0.12 0.37   -13.76205      6.579526 
1 1 1 19  6  8  o 224.903 2.7838 220.207 149.800 149.800 516.422  17.706  496.951  17.706  -1.11  0.65   -0.67 1.17   4.328842       5.567522 
1 1 1 19  6  9  o 144.217 2.0878 139.405 32.500  32.500  191.564  8.4949  225.496  8.4949  2.50   1.59   -0.32 -0.68  -11.76414      4.175508 
1 1 1 19  6  10 o 224.439 3.1855 218.026 326.100 326.100 471.418  20.187  539.425  20.187  2.66   -1.79  -0.30 0.73   -15.15042      6.370996 
1 1 1 19  6  11 o 98.088  2.1497 91.962  255.700 255.700 110.672  5.9178  82.944   5.9178  -0.79  -3.09  0.54  -0.30  14.13409       4.299454 
1 1 1 19  6  12 o 280.955 3.2097 273.809 180.800 180.800 829.158  25.485  754.136  25.485  -0.77  -0.01  -0.06 -0.00  13.35129       6.419400 
1 1 1 19  6  13 o 71.686  2.3563 20.363  337.400 337.400 54.262   4.7724  48.726   4.7724  0.27   -0.11  -0.05 0.06   3.861267       4.712593 
1 1 1 19  6  14 o 170.513 2.3462 165.470 303.600 303.600 301.043  11.311  281.429  11.311  0.45   -0.68  0.11  0.25   5.751648       4.692446 
1 1 1 19  6  15 o 259.171 3.0698 252.524 27.800  27.800  710.325  22.478  637.451  22.478  1.97   1.04   -0.25 -0.37  14.05917       6.139545 
1 1 1 19  6  16 o 36.927  4.0214 21.252  336.800 336.800 13.935   4.1997  13.458   4.1997  0.07   -0.03  -0.25 0.26   0.6461983      8.042877 
1 1 1 19  6  17 o 154.204 2.2511 149.977 29.000  29.000  261.814  9.7834  215.570  9.7834  2.35   1.30   -0.23 -0.37  14.99467       4.502180 
1 1 1 19  6  18 o 93.437  2.3118 83.642  29.800  29.800  89.292   6.1087  85.617   6.1087  0.21   0.12   -0.10 -0.17  1.966431       4.623637 
1 1 1 19  6  19 o 253.697 3.0995 247.226 325.500 325.500 636.019  22.239  654.917  22.239  0.25   -0.17  -0.04 0.11   -3.724701      6.199094 
1 1 1 19  6  20 o 89.634  2.4869 80.499  140.900 140.900 84.376   6.2996  76.693   6.2996  -0.47  0.38   -0.06 0.28   4.286064       4.973870 
1 1 1 19  6  21 o 157.046 2.5247 152.432 353.300 353.300 221.678  11.167  273.888  11.167  3.62   -0.42  -0.69 0.16   -16.62254      5.049357 
1 1 1 19  6  22 o 143.040 2.3594 133.967 209.000 209.000 208.029  9.5448  201.921  9.5448  -0.28  -0.16  -0.17 -0.27  2.135300       4.718797 
1 1 1 19  6  23 f 100.483 2.5023 94.517  37.100  37.100  99.362   7.1109  102.989  7.1109  0.11   0.09   -0.03 -0.09  -1.804802      5.004614 
1 1 1 19  6  24 f 147.581 2.6199 143.683 101.000 101.000 193.855  10.881  244.252  10.881  -0.45  2.31   0.30  0.12   -17.07423      5.239730 
1 1 1 19  6  25 o 247.725 3.2356 241.526 328.700 328.700 625.138  22.669  606.955  22.669  0.32   -0.20  -0.10 0.19   3.669952       6.471172 
1 1 1 19  6  26 o 196.323 2.8535 191.321 182.100 182.100 382.031  15.844  391.433  15.844  -0.14  -0.01  -0.06 -0.00  -2.394424      5.707076 
1 1 1 19  6  27 o 114.020 2.7561 110.189 165.600 165.600 122.842  8.8767  138.304  8.8767  -0.54  0.14   -0.11 0.06   -6.780663      5.512276 
1 1 1 19  6  28 o 103.253 2.6685 99.410  273.100 273.100 99.696   7.7790  114.586  7.7790  0.06   -1.10  0.41  0.04   -7.210426      5.337075 
1 1 1 19  6  29 o 232.277 3.3561 226.393 106.700 106.700 547.061  22.049  539.044  22.049  -0.00  0.01   0.00  0.00   1.725906       6.712251 
1 1 1 19  6  30 o 88.263  5.1096 84.810  0.0000  0.0000  78.602   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  6  31 o 55.447  13.946 50.938  0.0000  0.0000  34.266   15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  6  32 o 182.413 6.4229 177.793 0.0000  0.0000  338.650  23.433  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  6  33 o 69.947  17.740 66.022  0.0000  0.0000  58.367   24.864  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  6  34 o 57.514  17.719 46.166  0.0000  0.0000  39.372   22.383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  6  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  6  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  6  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  6  38 o 27.773  11.638 22.648  0.0000  0.0000  3.3884   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  6  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  7  0  o 176.457 2.7854 172.008 354.400 354.400 328.103  13.888  295.985  13.888  3.04   -0.30  -1.69 0.33   9.100891       5.570701 
1 1 1 19  7  1  o 157.208 2.6452 152.373 344.200 344.200 265.107  11.740  230.460  11.740  2.10   -0.59  -0.48 0.30   11.01971       5.290350 
1 1 1 19  7  2  o 157.489 2.6767 152.207 173.400 173.400 206.979  11.788  293.551  11.788  -9.86  1.14   -1.87 0.44   -27.48488      5.353467 
1 1 1 19  7  3  o 109.199 2.0423 102.494 59.700  59.700  126.564  6.2996  112.342  6.2996  0.17   0.29   0.02  -0.03  6.511841       4.084656 
1 1 1 19  7  4  o 270.112 3.7918 263.241 295.600 295.600 727.076  28.969  736.621  28.969  0.04   -0.08  0.03  0.04   -1.766815      7.583567 
1 1 1 19  7  5  o 203.100 2.3520 198.168 333.800 333.800 399.880  13.506  426.319  13.506  0.86   -0.42  -0.17 0.22   -6.508896      4.703992 
1 1 1 19  7  6  o 252.452 2.7157 246.458 359.900 359.900 609.293  19.376  668.089  19.376  5.33   -0.01  -3.12 0.01   -11.64503      5.431468 
1 1 1 19  7  7  o 232.290 2.6607 226.180 48.000  48.000  515.850  17.467  565.578  17.467  1.13   1.25   0.04  -0.36  -10.70392      5.321303 
1 1 1 19  7  8  o 349.560 4.0308 339.758 194.800 194.800 1298.76  39.802  1155.88  39.802  -5.10  -1.35  -1.38 -0.78  20.43796       8.061646 
1 1 1 19  7  9  f 198.920 2.4884 193.704 110.500 110.500 373.823  13.983  419.304  13.983  -0.66  1.75   0.28  0.24   -11.43201      4.976805 
1 1 1 19  7  10 o 243.739 3.0044 237.631 6.4000  6.4000  599.271  20.712  591.397  20.712  0.15   0.02   -0.15 -0.03  1.615356       6.008888 
1 1 1 19  7  11 o 253.193 3.4455 246.613 197.400 197.400 634.635  24.673  651.243  24.673  -0.40  -0.12  -0.27 -0.18  -3.279709      6.891091 
1 1 1 19  7  12 o 249.046 2.9627 241.426 18.700  18.700  712.711  20.712  536.753  20.712  13.10  4.43   -2.08 -1.59  35.32658       5.925333 
1 1 1 19  7  13 o 259.016 3.1010 252.553 236.600 236.600 664.844  22.717  680.450  22.717  -0.18  -0.28  0.09  -0.20  -3.012512      6.201902 
1 1 1 19  7  14 o 152.372 2.2817 148.677 191.300 191.300 226.594  9.8312  238.477  9.8312  -0.96  -0.19  -0.79 -0.33  -3.899460      4.563445 
1 1 1 19  7  15 o 220.993 2.7945 215.464 190.300 190.300 493.324  17.467  485.592  17.467  -0.15  -0.03  -0.12 -0.05  1.749207       5.589012 
1 1 1 19  7  16 o 240.080 3.0606 233.976 213.500 213.500 609.866  20.760  546.966  20.760  -1.32  -0.87  -0.10 -0.24  13.09985       6.121254 
1 1 1 19  7  17 o 175.393 2.4445 170.611 202.900 202.900 318.272  12.122  298.228  12.122  -0.84  -0.36  -0.26 -0.26  5.714081       4.888979 
1 1 1 19  7  18 o 74.470  2.4032 66.162  14.500  14.500  53.308   5.0588  57.842   5.0588  0.56   0.14   -0.45 -0.25  -3.044029      4.806374 
1 1 1 19  7  19 o 47.707  3.4274 11.011  180.500 180.500 26.582   4.5815  19.376   4.5815  -0.41  -0.00  -0.06 -0.00  7.552746       6.854887 
1 1 1 19  7  20 o 103.393 2.2531 98.360  216.500 216.500 110.768  6.5859  103.418  6.5859  -0.08  -0.06  -0.00 -0.01  3.554169       4.506122 
1 1 1 19  7  21 o 109.784 2.3105 103.610 177.100 177.100 111.674  7.1586  130.144  7.1586  -0.11  0.01   -0.00 0.00   -8.411636      4.620961 
1 1 1 19  7  22 o 131.492 2.4807 126.688 142.200 142.200 161.880  9.2107  184.979  9.2107  -0.50  0.38   -0.02 0.08   -8.783195      4.961422 
1 1 1 19  7  23 f 24.217  8.2359 9.0683  0.0000  0.0000  5.4883   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  7  24 o 272.850 3.2654 265.944 20.200  20.200  757.524  25.198  737.337  25.198  0.02   0.01   -0.00 -0.00  3.699341       6.530731 
1 1 1 19  7  25 o 89.212  2.7639 83.295  205.800 205.800 75.929   6.9677  83.851   6.9677  -0.51  -0.25  -0.18 -0.23  -4.440079      5.527818 
1 1 1 19  7  26 o 235.051 3.3326 229.051 304.900 304.900 534.605  22.144  576.459  22.144  0.37   -0.54  0.04  0.11   -8.903152      6.665171 
1 1 1 19  7  27 o 115.358 2.8089 112.466 41.500  41.500  150.092  9.1153  118.117  9.1153  0.66   0.58   -0.01 -0.07  13.85910       5.617729 
1 1 1 19  7  28 o 59.390  3.1051 54.817  147.900 147.900 38.513   5.2019  32.548   5.2019  -0.17  0.11   -0.01 0.03   5.022320       6.210134 
1 1 1 19  7  29 o 187.565 4.8980 182.816 0.0000  0.0000  354.685  18.374  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  7  30 o 94.793  8.1811 91.597  0.0000  0.0000  92.155   15.510  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  7  31 o 42.602  13.145 32.423  0.0000  0.0000  19.710   12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  7  32 f 116.026 9.5427 113.087 0.0000  0.0000  140.452  22.144  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  7  33 o 67.308  15.425 64.727  0.0000  0.0000  52.258   20.330  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  7  34 o 123.053 10.627 119.938 0.0000  0.0000  161.785  26.153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  7  35 o 38.138  14.890 30.457  0.0000  0.0000  13.029   16.417  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  7  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  7  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  7  38 o 24.845  11.836 8.0449  0.0000  0.0000  -15.7012 16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  8  0  o 144.401 2.5181 140.135 72.900  72.900  225.496  10.261  192.758  10.261  0.43   1.41   0.19  -0.13  11.33603       5.036102 
1 1 1 19  8  1  o 127.716 2.1814 121.991 214.700 214.700 170.375  7.8745  156.344  7.8745  -0.36  -0.25  -0.03 -0.07  5.492996       4.362769 
1 1 1 19  8  2  o 126.473 2.4513 118.816 61.000  61.000  144.031  8.7335  177.152  8.7335  1.22   2.21   0.27  -0.43  -13.09393      4.902562 
1 1 1 19  8  3  o 83.606  2.6253 72.484  195.000 195.000 72.922   6.2041  67.148   6.2041  -0.55  -0.15  -0.34 -0.20  3.453484       5.250580 
1 1 1 19  8  4  o 85.441  1.8883 82.104  57.200  57.200  63.759   4.5338  82.992   4.5338  2.96   4.60   1.08  -2.38  -11.25497      3.776648 
1 1 1 19  8  5  o 181.939 2.1611 177.117 161.200 161.200 337.743  11.120  325.049  11.120  -0.79  0.27   -0.56 0.43   3.488708       4.322275 
1 1 1 19  8  6  o 225.792 2.6908 220.399 40.700  40.700  498.239  17.181  523.247  17.181  0.74   0.63   -0.07 -0.47  -5.537720      5.381639 
1 1 1 19  8  7  o 168.821 2.2089 164.035 256.300 256.300 282.193  10.547  288.492  10.547  -0.04  -0.15  0.08  -0.04  -1.865753      4.417821 
1 1 1 19  8  8  o 152.716 2.1075 148.111 49.200  49.200  257.996  9.0676  210.177  9.0676  2.95   3.42   0.15  -1.05  15.65634       4.215058 
1 1 1 19  8  9  o 197.015 2.4213 191.261 353.200 353.200 421.260  13.458  357.501  13.458  4.52   -0.54  -1.09 0.26   16.18138       4.842528 
1 1 1 19  8  10 o 313.409 3.6085 305.980 223.300 223.300 954.338  31.975  1017.48  31.975  -2.08  -1.96  -0.10 -1.71  -10.07291      7.216948 
1 1 1 19  8  11 o 105.023 1.9934 101.166 330.600 330.600 127.853  5.8701  94.255   5.8701  2.96   -1.67  -0.29 0.48   15.99545       3.986811 
1 1 1 19  8  12 o 314.540 3.6265 306.595 74.400  74.400  1003.59  32.261  982.257  32.261  0.06   0.20   0.07  -0.04  3.391083       7.252911 
1 1 1 19  8  13 o 132.894 2.0606 126.700 199.700 199.700 189.274  7.7313  164.791  7.7313  -1.78  -0.64  -0.41 -0.34  9.211304       4.121129 
1 1 1 19  8  14 o 109.981 2.2669 106.971 214.200 214.200 143.697  6.9677  100.507  6.9677  -4.92  -3.35  -0.45 -1.15  19.63541       4.533748 
1 1 1 19  8  15 f 61.406  2.6665 51.639  190.500 190.500 39.086   4.6292  36.509   4.6292  -0.37  -0.07  -0.47 -0.18  2.098404       5.333006 
1 1 1 19  8  16 o 242.592 3.0951 236.636 235.300 235.300 592.828  21.237  587.483  21.237  -0.11  -0.16  0.19  -0.51  1.101654       6.190271 
1 1 1 19  8  17 o 199.834 2.6350 194.769 171.100 171.100 390.240  14.890  410.189  14.890  -0.20  0.03   -0.02 0.01   -4.991302      5.269976 
1 1 1 19  8  18 o 200.553 2.6419 195.444 192.100 192.100 398.019  14.985  408.089  14.985  -0.15  -0.03  -0.05 -0.02  -2.510498      5.283830 
1 1 1 19  8  19 o 243.062 3.1102 236.944 212.100 212.100 583.809  21.380  601.419  21.380  -0.32  -0.20  -0.08 -0.17  -3.622543      6.220414 
1 1 1 19  8  20 o 143.044 2.3008 139.583 250.200 250.200 199.439  9.3062  210.559  9.3062  -0.19  -0.52  0.21  -0.17  -3.886826      4.601591 
1 1 1 19  8  21 o 218.033 2.8920 212.476 86.200  86.200  511.125  17.801  443.500  17.801  0.09   1.38   0.15  -0.02  15.50798       5.784073 
1 1 1 19  8  22 o 80.794  2.7994 74.765  288.300 288.300 63.521   6.3950  67.434   6.3950  0.02   -0.05  0.01  0.00   -2.421814      5.598775 
1 1 1 19  8  23 f 197.694 2.7210 192.685 279.600 279.600 360.365  15.176  424.840  15.176  0.12   -0.72  0.03  0.01   -16.30687      5.442083 
1 1 1 19  8  24 o 124.719 2.4490 121.402 104.600 104.600 153.051  8.6381  158.874  8.6381  -0.05  0.20   0.11  0.06   -2.334183      4.898072 
1 1 1 19  8  25 o 37.231  7.3107 28.119  0.0000  0.0000  14.508   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  8  26 o 50.853  4.1925 44.902  296.200 296.200 28.396   6.0132  23.910   6.0132  0.05   -0.11  0.01  0.02   4.410843       8.385037 
1 1 1 19  8  27 o 60.409  4.0466 55.301  258.300 258.300 49.919   6.6336  25.723   6.6336  -0.26  -1.24  0.10  -0.04  20.02688       8.093215 
1 1 1 19  8  28 o 58.389  6.5388 50.359  0.0000  0.0000  34.600   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  8  29 o 22.470  9.6737 0.4911  0.0000  0.0000  -0.2386  7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  8  30 o 43.797  14.241 36.598  0.0000  0.0000  20.665   14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  8  31 o 28.378  13.213 12.038  0.0000  0.0000  -13.1241 18.231  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  8  32 o 38.944  16.254 34.348  0.0000  0.0000  8.1131   21.094  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  8  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  8  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  8  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  8  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  8  37 o 58.070  13.755 45.108  0.0000  0.0000  39.993   15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  9  0  o 280.665 3.8485 274.002 246.000 246.000 811.023  30.543  770.362  30.543  -0.56  -1.26  0.56  -0.63  7.243683       7.697026 
1 1 1 19  9  1  o 383.600 4.9054 373.940 230.200 230.200 1515.00  53.212  1445.71  53.212  -0.81  -0.97  0.11  -0.63  9.032227       9.810899 
1 1 1 19  9  2  o 199.933 3.0154 194.773 275.900 275.900 454.763  16.942  349.913  16.942  0.50   -4.80  0.58  0.12   26.22125       6.030732 
1 1 1 19  9  3  o 191.437 2.7681 186.687 201.200 201.200 375.827  14.985  358.647  14.985  -0.43  -0.17  -0.13 -0.11  4.487274       5.536254 
1 1 1 19  9  4  o 231.268 2.5856 225.581 59.200  59.200  565.053  16.894  507.259  16.894  1.10   1.85   0.21  -0.39  12.49496       5.171125 
1 1 1 19  9  5  o 90.852  1.9411 86.030  50.700  50.700  99.696   4.9156  67.148   4.9156  3.07   3.75   0.17  -0.87  17.91261       3.882113 
1 1 1 19  9  6  f 84.163  2.1848 76.589  88.100  88.100  82.324   5.1542  60.371   5.1542  0.13   3.87   1.15  -0.08  13.04207       4.369605 
1 1 1 19  9  7  o 135.856 2.0758 131.861 9.0000  9.0000  193.473  7.9699  176.293  7.9699  1.79   0.28   -0.99 -0.32  6.323105       4.151576 
1 1 1 19  9  8  o 174.073 2.2973 168.665 314.100 314.100 300.757  11.311  306.150  11.311  0.11   -0.11  0.00  0.14   -1.548996      4.594645 
1 1 1 19  9  9  o 66.587  2.2450 59.113  118.000 118.000 38.657   4.1997  50.540   4.1997  -0.73  1.37   0.23  0.34   -8.923115      4.489949 
1 1 1 19  9  10 o 68.777  2.0871 63.335  249.700 249.700 49.681   4.0565  45.099   4.0565  -0.10  -0.28  0.08  -0.07  3.330681       4.174242 
1 1 1 19  9  11 o 241.631 2.9535 235.389 209.400 209.400 631.581  20.140  540.905  20.140  -2.71  -1.53  -0.24 -0.40  18.76326       5.906966 
1 1 1 19  9  12 o 119.508 1.9634 113.575 292.700 292.700 148.040  6.6336  138.018  6.6336  0.19   -0.46  0.12  0.13   4.193054       3.926820 
1 1 1 19  9  13 o 186.070 2.3267 181.146 357.000 357.000 320.419  12.217  374.157  12.217  3.21   -0.17  -0.68 0.07   -14.44011      4.653371 
1 1 1 19  9  14 f 181.418 2.4877 176.870 110.000 110.000 307.439  12.742  352.776  12.742  -0.44  1.21   0.12  0.10   -12.49542      4.975380 
1 1 1 19  9  15 o 232.288 3.0015 226.439 118.700 118.700 561.140  19.710  521.242  19.710  -0.29  0.52   0.04  0.07   8.587891       6.002998 
1 1 1 19  9  16 o 84.471  2.5171 79.115  64.900  64.900  70.345   6.0132  72.636   6.0132  0.01   0.02   0.00  -0.00  -1.355942      5.034171 
1 1 1 19  9  17 o 185.150 2.5825 180.467 235.800 235.800 323.283  13.506  364.373  13.506  -1.03  -1.51  0.15  -0.38  -11.09651      5.164999 
1 1 1 19  9  18 o 178.414 2.5290 173.807 277.700 277.700 298.753  12.742  339.843  12.742  0.17   -1.26  0.17  0.05   -11.51547      5.058053 
1 1 1 19  9  19 o 194.386 2.7272 189.490 61.200  61.200  394.201  14.985  363.658  14.985  0.36   0.65   0.08  -0.13  7.856384       5.454484 
1 1 1 19  9  20 o 122.074 2.2807 116.570 80.000  80.000  150.426  7.8745  148.183  7.8745  0.01   0.04   0.03  -0.01  0.9187164      4.561343 
1 1 1 19  9  21 o 173.275 2.6106 168.927 79.000  79.000  292.119  12.790  310.016  12.790  0.08   0.42   0.11  -0.04  -5.164200      5.221146 
1 1 1 19  9  22 f 168.318 2.6765 164.124 280.600 280.600 284.865  12.742  283.433  12.742  0.01   -0.04  0.13  0.05   0.4252930      5.353089 
1 1 1 19  9  23 o 28.711  9.0744 17.197  0.0000  0.0000  8.3040   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  9  24 o 133.486 2.4019 130.117 73.800  73.800  175.529  9.0676  181.924  9.0676  0.04   0.13   0.04  -0.03  -2.395416      4.803898 
1 1 1 19  9  25 o 149.200 2.4767 145.475 159.300 159.300 221.535  10.452  225.210  10.452  -0.08  0.03   -0.07 0.06   -1.231491      4.953461 
1 1 1 19  9  26 o 148.241 2.6200 144.573 123.100 123.100 230.984  10.977  210.654  10.977  -0.41  0.63   0.08  0.19   6.857254       5.239996 
1 1 1 19  9  27 o 155.062 3.8138 151.081 260.500 260.500 210.940  16.608  277.181  16.608  -0.21  -1.24  0.08  -0.03  -21.35956      7.627633 
1 1 1 19  9  28 o 103.310 4.1576 100.230 0.0000  0.0000  107.475  8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  9  29 o 177.513 6.2238 173.018 0.0000  0.0000  320.419  22.096  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  9  30 o 82.643  11.261 80.545  0.0000  0.0000  72.588   18.612  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  9  31 o 46.474  16.819 41.778  0.0000  0.0000  22.860   20.140  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  9  32 o 60.429  17.212 56.027  0.0000  0.0000  44.670   21.810  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  9  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  9  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  9  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  9  36 o 69.856  9.9744 65.519  0.0000  0.0000  52.640   13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  10 0  o 294.987 5.0640 287.504 196.900 196.900 903.560  42.236  849.298  42.236  -0.25  -0.08  -0.02 -0.01  9.197449       10.12796 
1 1 1 19  10 1  o 104.580 2.2900 96.213  335.700 335.700 124.512  6.7291  95.496   6.7291  1.67   -0.76  -0.16 0.18   13.87279       4.579966 
1 1 1 19  10 2  o 347.077 3.5401 338.281 61.500  61.500  1240.59  34.743  1177.31  34.743  0.27   0.50   0.04  -0.07  9.116455       7.080125 
1 1 1 19  10 3  o 283.623 3.0018 276.138 229.900 229.900 762.249  24.053  851.827  24.053  -2.19  -2.60  0.14  -0.79  -15.79175      6.003659 
1 1 1 19  10 4  o 197.971 2.3706 192.953 162.100 162.100 407.039  13.267  378.309  13.267  -0.19  0.06   -0.01 0.01   7.256104       4.741158 
1 1 1 19  10 5  o 208.623 2.5075 203.602 269.900 269.900 428.324  14.794  443.786  14.794  -0.00  -0.70  0.52  -0.00  -3.705887      5.015030 
1 1 1 19  10 6  o 131.107 1.9649 126.546 38.000  38.000  153.862  7.2541  191.326  7.2541  2.22   1.73   -0.11 -0.46  -14.28734      3.929845 
1 1 1 19  10 7  o 84.235  2.0239 76.952  219.400 219.400 73.352   4.8201  68.770   4.8201  -0.27  -0.22  -0.04 -0.21  2.719460       4.047798 
1 1 1 19  10 8  o 179.874 2.2830 175.290 90.800  90.800  303.621  11.597  345.141  11.597  -0.01  0.75   0.06  0.00   -11.54138      4.565944 
1 1 1 19  10 9  o 92.024  2.1210 87.908  88.600  88.600  68.914   5.4405  102.320  5.4405  0.11   4.59   0.82  -0.04  -18.15115      4.242018 
1 1 1 19  10 10 o 189.702 2.3748 185.104 207.300 207.300 360.317  12.742  360.603  12.742  -0.01  -0.01  -0.26 -0.37  -0.7546997E-01 4.749662 
1 1 1 19  10 11 o 130.495 2.4934 124.565 69.800  69.800  152.717  9.1630  189.465  9.1630  0.44   1.20   0.09  -0.08  -14.08009      4.986869 
1 1 1 19  10 12 o 143.819 2.2510 140.086 245.900 245.900 185.074  9.1153  230.460  9.1153  -0.91  -2.03  0.18  -0.20  -15.77873      4.501956 
1 1 1 19  10 13 o 248.611 2.8320 242.108 318.200 318.200 594.117  19.901  645.468  19.901  1.29   -1.16  -0.05 0.46   -10.32758      5.663951 
1 1 1 19  10 14 o 47.927  2.8167 42.742  160.900 160.900 23.385   3.8179  22.669   3.8179  -0.05  0.02   -0.07 0.06   0.7468185      5.633374 
1 1 1 19  10 15 o 133.366 2.3279 128.750 291.700 291.700 177.868  8.7812  178.488  8.7812  0.01   -0.03  0.24  0.23   -0.2325897     4.655816 
1 1 1 19  10 16 o 228.848 2.9056 223.044 251.200 251.200 537.707  18.803  512.652  18.803  -0.09  -0.26  0.03  -0.03  5.474213       5.811198 
1 1 1 19  10 17 o 134.971 2.2223 131.198 167.500 167.500 163.455  8.4472  202.541  8.4472  -1.86  0.41   -0.24 0.11   -14.47940      4.444575 
1 1 1 19  10 18 o 108.300 2.3841 104.544 310.200 310.200 120.074  7.3018  115.015  7.3018  0.11   -0.12  0.01  0.08   2.335533       4.768287 
1 1 1 19  10 19 o 82.840  2.7714 74.950  134.700 134.700 66.432   6.4905  71.252   6.4905  -0.31  0.32   0.01  0.43   -2.909302      5.542702 
1 1 1 19  10 20 o 65.396  2.6609 58.830  70.800  70.800  40.422   4.9156  45.433   4.9156  0.04   0.10   0.01  -0.01  -3.831272      5.321887 
1 1 1 19  10 21 o 87.935  2.4008 83.160  281.400 281.400 81.513   5.9655  73.638   5.9655  0.04   -0.18  0.03  0.01   4.477425       4.801664 
1 1 1 19  10 22 o 58.270  3.3694 51.820  3.6000  3.6000  28.396   5.4883  40.422   5.4883  0.33   0.02   -0.02 -0.00  -10.31955      6.738879 
1 1 1 19  10 23 o 99.658  2.6378 96.498  286.900 286.900 88.433   7.3972  111.627  7.3972  0.33   -1.09  0.14  0.09   -11.63676      5.275512 
1 1 1 19  10 24 o 108.171 2.4688 104.515 109.700 109.700 125.467  7.5404  109.670  7.5404  -0.08  0.22   0.01  0.01   7.301689       4.937532 
1 1 1 19  10 25 o 253.592 3.2804 247.226 291.000 291.000 639.503  23.528  656.302  23.528  0.10   -0.26  0.11  0.10   -3.312195      6.560877 
1 1 1 19  10 26 o 55.074  5.5458 48.799  0.0000  0.0000  30.687   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  10 27 o 83.931  4.8901 80.478  0.0000  0.0000  71.157   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  10 28 o 119.955 4.2769 115.294 0.0000  0.0000  145.081  10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  10 29 o 33.983  14.281 30.243  0.0000  0.0000  4.5815   16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  10 30 o 75.509  14.390 71.037  0.0000  0.0000  65.048   20.951  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  10 31 o 69.909  14.148 64.511  0.0000  0.0000  56.267   19.090  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  10 32 f 126.397 9.3072 122.892 0.0000  0.0000  169.230  23.528  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  10 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  10 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  10 35 o 86.420  6.4612 80.392  0.0000  0.0000  77.170   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  11 0  o 71.455  2.2434 65.528  243.200 243.200 51.733   4.5338  50.540   4.5338  -0.05  -0.11  0.16  -0.21  0.8348618      4.486766 
1 1 1 19  11 1  o 223.199 2.6612 217.557 32.600  32.600  492.083  16.799  506.400  16.799  0.25   0.16   -0.06 -0.12  -3.207275      5.322401 
1 1 1 19  11 2  o 252.241 2.8563 245.873 103.800 103.800 634.635  20.378  640.934  20.378  -0.02  0.07   0.05  0.02   -1.248703      5.712670 
1 1 1 19  11 3  o 115.483 1.9442 109.881 180.100 180.100 138.495  6.3473  128.616  6.3473  -0.80  -0.00  -0.42 -0.00  4.277214       3.888488 
1 1 1 19  11 4  o 101.804 2.0898 93.734  70.400  70.400  108.381  6.0132  99.266   6.0132  0.15   0.41   0.09  -0.08  4.476868       4.179661 
1 1 1 19  11 5  o 70.922  2.1225 20.126  288.100 288.100 46.436   4.2474  54.453   4.2474  0.01   -0.04  0.00  0.00   -5.652473      4.244914 
1 1 1 19  11 6  o 88.897  2.1105 80.838  267.600 267.600 73.829   5.2974  84.615   5.2974  -0.02  -0.57  0.11  -0.01  -6.066345      4.220997 
1 1 1 19  11 7  o 85.480  2.3709 78.506  328.700 328.700 76.836   5.7269  69.629   5.7269  0.66   -0.40  -0.22 0.42   4.215233       4.741729 
1 1 1 19  11 8  o 257.627 2.8372 251.112 282.400 282.400 642.509  20.665  688.468  20.665  0.06   -0.27  0.01  0.01   -8.919510      5.674317 
1 1 1 19  11 9  o 117.623 2.1238 112.640 314.800 314.800 142.790  7.0632  134.343  7.0632  0.21   -0.21  0.00  0.09   3.590790       4.247602 
1 1 1 19  11 10 o 178.175 2.3400 173.717 278.500 278.500 308.011  11.788  328.103  11.788  0.07   -0.44  0.08  0.03   -5.638229      4.679904 
1 1 1 19  11 11 o 201.867 2.6254 196.715 328.300 328.300 396.683  14.985  420.258  14.985  0.85   -0.53  -0.20 0.40   -5.839401      5.250764 
1 1 1 19  11 12 o 244.510 2.8321 238.318 265.500 265.500 569.205  19.567  630.387  19.567  -0.02  -0.24  0.01  -0.00  -12.51122      5.664174 
1 1 1 19  11 13 o 316.010 3.4333 308.088 151.700 151.700 1010.84  30.687  993.854  30.687  -0.24  0.13   -0.11 0.17   2.688202       6.866634 
1 1 1 19  11 14 o 174.956 2.3635 170.742 282.500 282.500 315.122  11.692  298.323  11.692  0.17   -0.75  0.37  0.17   4.800903       4.726964 
1 1 1 19  11 15 o 141.207 2.3184 137.497 151.900 151.900 196.528  9.2585  203.066  9.2585  -0.25  0.13   -0.13 0.19   -2.315109      4.636731 
1 1 1 19  11 16 o 79.661  2.4819 72.242  282.700 282.700 67.673   5.5837  59.655   5.5837  0.19   -0.82  0.42  0.20   5.032341       4.963763 
1 1 1 19  11 17 o 243.298 3.1625 237.334 176.600 176.600 589.345  21.762  599.176  21.762  -0.28  0.02   -0.40 0.05   -2.020401      6.325000 
1 1 1 19  11 18 o 125.213 2.9667 121.670 104.300 104.300 164.314  10.499  150.570  10.499  -0.05  0.20   0.02  0.01   5.488457       5.933470 
1 1 1 19  11 19 o 132.448 2.4223 129.172 83.100  83.100  183.785  9.0676  168.180  9.0676  0.07   0.57   0.15  -0.04  5.891296       4.844553 
1 1 1 19  11 20 o 167.352 2.5912 163.276 286.400 286.400 280.952  12.265  281.095  12.265  0.00   -0.01  0.35  0.23   -0.4278564E-01 5.182338 
1 1 1 19  11 21 o 121.904 2.4053 118.821 344.700 344.700 133.246  8.2563  165.794  8.2563  1.86   -0.51  -0.29 0.17   -13.34978      4.810658 
1 1 1 19  11 22 o 96.562  2.7193 94.050  117.600 117.600 103.513  7.3972  84.281   7.3972  -0.26  0.50   0.03  0.05   9.958801       5.438538 
1 1 1 19  11 23 o 60.551  3.3848 55.284  45.100  45.100  28.873   5.6792  46.006   5.6792  0.95   0.95   0.00  -0.20  -14.14762      6.769592 
1 1 1 19  11 24 o 28.431  8.5457 16.279  0.0000  0.0000  8.3994   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  11 25 o 54.859  5.6546 50.185  0.0000  0.0000  30.496   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  11 26 o 26.850  9.1711 16.619  0.0000  0.0000  6.9677   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  11 27 o 53.626  5.6067 47.403  0.0000  0.0000  29.207   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  11 28 o 35.492  14.511 28.572  0.0000  0.0000  7.5881   16.369  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  11 29 o 49.263  16.879 46.267  0.0000  0.0000  28.157   20.044  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  11 30 o 123.450 9.6453 120.325 0.0000  0.0000  161.451  23.814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  11 31 o 49.283  16.451 45.572  0.0000  0.0000  28.969   19.042  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  11 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  11 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  11 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  12 0  o 187.088 2.5589 182.124 169.500 169.500 396.778  13.458  307.439  13.458  -4.40  0.82   -0.49 0.19   23.87633       5.117764 
1 1 1 19  12 1  o 70.035  2.3509 65.121  102.500 102.500 43.143   4.6292  55.503   4.6292  -0.21  0.94   0.15  0.07   -8.824501      4.701802 
1 1 1 19  12 2  o 150.104 2.2166 146.165 265.000 265.000 214.281  9.4016  237.284  9.4016  -0.13  -1.44  0.47  -0.08  -7.662384      4.433252 
1 1 1 19  12 3  o 229.103 2.7471 223.274 216.000 216.000 522.626  17.801  529.499  17.801  -0.26  -0.19  -0.23 -0.70  -1.499817      5.494237 
1 1 1 19  12 4  o 123.975 2.2749 119.380 241.200 241.200 146.465  7.9699  161.594  7.9699  -0.36  -0.66  0.11  -0.17  -6.101479      4.549891 
1 1 1 19  12 5  o 179.798 2.9011 175.300 65.900  65.900  335.357  14.747  313.070  14.747  0.40   0.90   0.29  -0.32  6.197830       5.802155 
1 1 1 19  12 6  f 126.333 2.3127 121.434 25.900  25.900  152.049  8.2563  167.893  8.2563  0.47   0.23   -0.06 -0.08  -6.270905      4.625450 
1 1 1 19  12 7  o 248.212 3.0320 241.966 186.400 186.400 625.233  21.285  610.677  21.285  -0.21  -0.02  -0.09 -0.02  2.932129       6.063967 
1 1 1 19  12 8  f 197.874 2.7224 192.841 46.200  46.200  374.491  15.224  410.857  15.224  0.38   0.40   0.00  -0.06  -9.189133      5.444735 
1 1 1 19  12 9  o 152.238 2.2865 148.579 62.000  62.000  217.908  9.8312  246.829  9.8312  0.67   1.26   0.20  -0.29  -9.498581      4.573011 
1 1 1 19  12 10 f 102.504 2.0908 94.473  346.500 346.500 107.045  6.0610  103.418  6.0610  0.18   -0.04  -0.14 0.07   1.769211       4.181511 
1 1 1 19  12 11 o 103.253 2.2389 99.982  78.200  78.200  105.757  6.5382  107.856  6.5382  0.02   0.10   0.15  -0.06  -1.016861      4.477714 
1 1 1 19  12 12 o 175.817 2.5060 171.471 147.900 147.900 298.800  12.456  321.040  12.456  -0.68  0.43   -0.12 0.24   -6.324585      5.012022 
1 1 1 19  12 13 f 207.495 2.6513 202.232 289.300 289.300 424.172  15.558  439.205  15.558  0.04   -0.11  0.01  0.01   -3.622513      5.302515 
1 1 1 19  12 14 o 63.593  2.4151 56.577  119.300 119.300 39.468   4.3429  41.615   4.3429  -0.06  0.11   0.04  0.07   -1.688530      4.830217 
1 1 1 19  12 15 o 93.283  2.4309 87.116  80.300  80.300  107.284  6.2996  69.248   6.2996  0.47   2.73   0.28  -0.10  20.38749       4.861715 
1 1 1 19  12 16 o 161.592 2.5205 157.498 293.400 293.400 245.015  11.502  279.281  11.502  0.30   -0.70  0.06  0.06   -10.60255      5.041037 
1 1 1 19  12 17 o 35.256  4.6683 19.058  71.200  71.200  16.942   4.4861  9.1630   4.4861  0.19   0.56   0.07  -0.05  11.50723       9.336518 
1 1 1 19  12 18 o 194.848 2.8189 189.850 124.900 124.900 406.609  15.510  356.737  15.510  -1.08  1.55   0.14  0.38   12.79759       5.637843 
1 1 1 19  12 19 o 41.671  3.7917 34.556  243.300 243.300 21.476   4.3906  13.935   4.3906  -0.18  -0.36  0.03  -0.04  9.047535       7.583484 
1 1 1 19  12 20 o 79.197  2.3166 73.561  350.800 350.800 54.787   5.1542  71.634   5.1542  1.22   -0.20  -0.20 0.07   -10.63593      4.633176 
1 1 1 19  12 21 o 31.546  7.5107 12.654  0.0000  0.0000  10.547   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  12 22 o 42.805  5.9091 35.698  0.0000  0.0000  18.565   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  12 23 o 62.588  3.1149 59.637  145.800 145.800 35.220   5.4883  44.002   5.4883  -0.41  0.28   -0.04 0.09   -7.015060      6.229795 
1 1 1 19  12 24 o 80.041  4.6209 76.945  0.0000  0.0000  64.666   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  12 25 o 75.845  4.7821 71.930  0.0000  0.0000  58.176   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  12 26 o 42.952  7.6647 35.063  0.0000  0.0000  19.519   6.3473  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  12 27 o 136.658 8.5210 133.198 0.0000  0.0000  194.810  23.289  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  12 28 o 109.484 7.9334 106.710 0.0000  0.0000  124.560  17.372  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  12 29 f 77.048  14.055 74.029  0.0000  0.0000  68.723   20.855  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  12 30 o 63.864  14.683 59.507  0.0000  0.0000  48.249   18.374  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  12 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  12 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  12 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  13 0  o 147.325 2.3148 143.671 104.500 104.500 225.830  9.6403  209.175  9.6403  -0.16  0.62   0.18  0.10   5.652725       4.629542 
1 1 1 19  13 1  o 63.319  2.7223 41.714  65.700  65.700  42.808   4.8679  37.654   4.8679  0.21   0.46   0.18  -0.21  4.070034       5.444548 
1 1 1 19  13 2  o 207.377 2.6088 202.032 43.600  43.600  462.828  15.272  400.357  15.272  1.72   1.64   -0.02 -0.43  15.06212       5.217604 
1 1 1 19  13 3  o 154.624 2.3582 150.759 133.300 133.300 248.404  10.308  230.841  10.308  -0.44  0.46   0.01  0.20   5.679077       4.716485 
1 1 1 19  13 4  o 90.358  2.4475 85.238  43.400  43.400  84.901   6.2519  78.792   6.2519  0.14   0.14   -0.00 -0.06  3.380272       4.895039 
1 1 1 19  13 5  o 223.203 2.7766 217.536 38.800  38.800  476.382  17.515  523.342  17.515  0.86   0.69   -0.04 -0.20  -10.51968      5.553288 
1 1 1 19  13 6  o 66.269  2.3500 56.907  73.400  73.400  40.041   4.3906  48.154   4.3906  0.21   0.70   0.19  -0.12  -6.121342      4.699922 
1 1 1 19  13 7  o 99.751  2.2333 96.273  101.200 101.200 97.309   6.2996  102.082  6.2996  -0.11  0.55   0.79  0.32   -2.392174      4.466578 
1 1 1 19  13 8  o 230.187 2.7651 224.258 280.200 280.200 552.549  17.992  510.552  17.992  0.21   -1.14  0.27  0.10   9.122421       5.530180 
1 1 1 19  13 9  o 56.347  2.8631 49.150  124.500 124.500 23.814   4.4383  41.043   4.4383  -1.05  1.53   0.10  0.26   -15.28773      5.726116 
1 1 1 19  13 10 o 115.048 2.0553 112.114 209.200 209.200 125.848  6.6814  139.497  6.6814  -0.47  -0.26  -0.06 -0.10  -5.931923      4.110608 
1 1 1 19  13 11 o 45.321  3.2110 26.608  108.000 108.000 28.825   3.9134  13.792   3.9134  -0.59  1.81   0.22  0.16   16.58503       6.422052 
1 1 1 19  13 12 o 139.620 2.4042 136.222 87.600  87.600  218.004  9.4494  174.097  9.4494  0.10   2.43   0.38  -0.03  15.72348       4.808478 
1 1 1 19  13 13 o 87.266  2.5969 82.496  295.400 295.400 58.032   6.2519  97.262   6.2519  1.99   -4.19  0.46  0.56   -22.47688      5.193807 
1 1 1 19  13 14 o 270.583 3.3301 263.703 157.000 157.000 744.018  25.485  728.604  25.485  -0.18  0.08   -0.07 0.08   2.848450       6.660107 
1 1 1 19  13 15 o 70.810  2.5594 62.743  244.500 244.500 45.386   5.1065  55.503   5.1065  -0.10  -0.22  0.01  -0.01  -7.144119      5.118826 
1 1 1 19  13 16 o 256.984 3.0490 250.556 41.700  41.700  633.299  22.144  695.197  22.144  1.11   0.99   -0.03 -0.30  -12.04317      6.098060 
1 1 1 19  13 17 o 187.393 2.5814 182.667 135.700 135.700 324.905  13.649  381.411  13.649  -1.34  1.31   -0.01 0.26   -15.07674      5.162866 
1 1 1 19  13 18 o 161.231 2.3975 157.163 62.700  62.700  252.270  10.929  269.832  10.929  0.22   0.43   0.07  -0.10  -5.446365      4.795085 
1 1 1 19  13 19 o 107.593 2.2358 102.522 301.200 301.200 128.473  6.7768  104.516  6.7768  0.60   -0.98  0.08  0.15   11.13333       4.471665 
1 1 1 19  13 20 o 42.975  3.5176 37.609  176.100 176.100 16.274   4.2474  21.189   4.2474  -0.36  0.02   -0.09 0.01   -5.719067      7.035242 
1 1 1 19  13 21 o 99.692  2.3361 96.163  248.300 248.300 102.082  6.5859  97.643   6.5859  -0.04  -0.10  0.02  -0.02  2.226006       4.672191 
1 1 1 19  13 22 o 70.975  3.2100 65.609  193.700 193.700 49.681   6.4428  52.019   6.4428  -0.19  -0.05  -0.23 -0.12  -1.647385      6.420022 
1 1 1 19  13 23 o 138.117 4.8375 134.622 0.0000  0.0000  192.996  13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  13 24 o 19.082  8.4848 8.4356  0.0000  0.0000  -2.0999  6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  13 25 o 34.935  7.5237 27.918  0.0000  0.0000  13.076   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  13 26 o 35.199  14.248 28.210  0.0000  0.0000  8.7335   15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  13 27 o 100.869 7.7120 98.223  0.0000  0.0000  105.900  15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  13 28 o 79.682  12.218 74.901  0.0000  0.0000  69.964   19.471  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  13 29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  13 30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  13 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  14 0  o 56.987  2.9029 47.744  284.500 284.500 31.498   4.6770  33.693   4.6770  0.07   -0.27  0.35  0.19   -1.926144      5.805746 
1 1 1 19  14 1  o 76.169  2.3513 72.499  282.700 282.700 61.660   5.0588  54.740   5.0588  0.14   -0.62  0.28  0.13   4.542519       4.702503 
1 1 1 19  14 2  o 123.148 2.4304 119.131 201.900 201.900 140.738  8.4472  163.741  8.4472  -0.65  -0.26  -0.07 -0.06  -9.339592      4.860783 
1 1 1 19  14 3  o 82.588  2.1725 79.516  120.900 120.900 62.232   5.0588  74.736   5.0588  -0.74  1.24   0.26  0.48   -7.569977      4.344930 
1 1 1 19  14 4  o 72.594  2.5920 67.490  112.200 112.200 40.661   5.2019  66.623   5.2019  -1.09  2.67   0.32  0.31   -17.88162      5.183902 
1 1 1 19  14 5  o 108.241 2.3231 104.563 289.700 289.700 120.026  7.1109  114.872  7.1109  0.09   -0.24  0.14  0.11   2.380890       4.646194 
1 1 1 19  14 6  o 146.623 2.3249 142.454 262.500 262.500 219.674  9.6403  211.370  9.6403  -0.05  -0.41  0.33  -0.09  2.831741       4.649774 
1 1 1 19  14 7  o 91.140  2.3604 84.650  320.700 320.700 75.022   6.0610  91.964   6.0610  0.27   -0.22  -0.00 0.02   -9.294495      4.720745 
1 1 1 19  14 8  o 28.881  3.8915 24.184  287.800 287.800 3.5793   3.1021  14.651   3.1021  0.36   -1.13  0.08  0.06   -18.64147      7.782956 
1 1 1 19  14 9  o 71.872  2.3327 67.758  107.300 107.300 57.030   4.7247  46.817   4.7247  -0.34  1.09   0.33  0.23   7.104912       4.665386 
1 1 1 19  14 10 f 72.584  2.3392 69.155  273.700 273.700 42.427   4.7247  64.380   4.7247  0.20   -3.06  0.64  0.08   -15.12261      4.678450 
1 1 1 19  14 11 o 243.507 2.9459 237.245 119.600 119.600 613.636  20.283  578.177  20.283  -0.45  0.79   0.15  0.26   7.280899       5.891768 
1 1 1 19  14 12 o 108.718 2.1494 104.537 209.100 209.100 130.287  6.5859  107.284  6.5859  -0.37  -0.20  -0.01 -0.02  10.57915       4.298739 
1 1 1 19  14 13 o 117.796 2.3437 114.134 11.800  11.800  125.562  7.7790  153.576  7.7790  0.63   0.13   -0.04 -0.02  -11.89090      4.687485 
1 1 1 19  14 14 o 49.616  2.9189 42.751  269.100 269.100 28.873   4.0565  20.951   4.0565  -0.02  -1.48  0.65  -0.02  7.983562       5.837730 
1 1 1 19  14 15 f 152.572 2.4483 148.680 132.300 132.300 218.147  10.547  249.931  10.547  -0.73  0.81   0.02  0.18   -10.41614      4.896650 
1 1 1 19  14 16 o 165.233 2.5639 161.115 125.600 125.600 266.873  11.979  281.954  11.979  -0.32  0.45   0.08  0.24   -4.563507      5.127716 
1 1 1 19  14 17 o 221.796 2.7770 216.276 160.400 160.400 487.311  17.419  502.773  17.419  -0.42  0.15   -0.23 0.19   -3.485764      5.553951 
1 1 1 19  14 18 o 163.321 2.4489 159.197 65.900  65.900  274.032  11.311  262.244  11.311  0.22   0.49   0.21  -0.23  3.608810       4.897887 
1 1 1 19  14 19 o 71.942  2.5232 69.228  299.300 299.300 58.462   5.1065  46.006   5.1065  0.17   -0.30  0.01  0.02   8.656944       5.046411 
1 1 1 19  14 20 o 53.185  2.9668 47.485  292.400 292.400 25.198   4.4383  32.071   4.4383  0.37   -0.89  0.27  0.26   -6.460678      5.933598 
1 1 1 19  14 21 o 104.785 2.5369 102.179 9.7000  9.7000  100.173  7.4927  121.315  7.4927  1.25   0.21   -0.21 -0.08  -10.08819      5.073813 
1 1 1 19  14 22 o 155.525 4.3881 151.586 0.0000  0.0000  244.490  13.649  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  14 23 o 35.098  7.1148 11.283  0.0000  0.0000  13.124   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  14 24 o 68.520  4.9103 64.863  0.0000  0.0000  47.676   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  14 25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  14 26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  14 27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  14 28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  14 29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  15 0  o 72.786  2.6082 68.694  123.300 123.300 47.485   5.3451  59.178   5.3451  -0.56  0.85   0.11  0.25   -8.032043      5.216479 
1 1 1 19  15 1  o 73.971  2.3454 70.655  307.700 307.700 73.591   4.7247  38.895   4.7247  3.23   -4.18  0.20  0.78   23.45210       4.690723 
1 1 1 19  15 2  o 146.631 2.5799 142.665 149.300 149.300 190.801  10.642  242.295  10.642  -2.93  1.74   -0.30 0.56   -17.55917      5.159877 
1 1 1 19  15 3  o 84.330  2.3196 81.181  23.400  23.400  61.278   5.4883  82.133   5.4883  0.74   0.32   -0.05 -0.05  -12.36531      4.639180 
1 1 1 19  15 4  o 190.809 2.9274 185.986 244.500 244.500 358.694  15.797  373.011  15.797  -0.07  -0.14  0.02  -0.03  -3.751709      5.854837 
1 1 1 19  15 5  o 129.948 2.3671 126.782 319.500 319.500 158.301  8.6858  180.874  8.6858  1.35   -1.15  -0.10 0.66   -8.685577      4.734264 
1 1 1 19  15 6  o 119.038 2.3111 115.076 315.400 315.400 138.113  7.7790  146.227  7.7790  0.38   -0.37  -0.01 0.38   -3.407761      4.622282 
1 1 1 19  15 7  o 111.607 2.3642 107.361 299.100 299.100 115.158  7.4450  135.202  7.4450  0.51   -0.91  0.11  0.18   -8.979752      4.728349 
1 1 1 19  15 8  o 99.552  2.0849 95.185  145.500 145.500 101.032  5.8701  97.739   5.8701  -0.10  0.07   -0.03 0.07   1.653885       4.169867 
1 1 1 19  15 9  o 16.864  5.7060 8.1934  0.0000  0.0000  2.6725   2.2908  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  15 10 o 79.896  2.4937 75.998  142.400 142.400 61.421   5.6314  66.861   5.6314  -0.17  0.13   -0.02 0.06   -3.404778      4.987431 
1 1 1 19  15 11 o 132.426 2.5011 129.096 95.400  95.400  165.221  9.3539  187.460  9.3539  -0.05  0.47   0.05  0.01   -8.396912      5.002187 
1 1 1 19  15 12 o 118.358 2.2533 115.085 144.000 144.000 136.252  7.5404  145.081  7.5404  -0.35  0.25   -0.06 0.19   -3.729759      4.506533 
1 1 1 19  15 13 o 20.222  6.0356 10.456  0.0000  0.0000  4.1997   2.6248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  15 14 f 67.949  2.2715 60.462  137.500 137.500 41.090   4.3429  51.972   4.3429  -0.37  0.34   -0.01 0.06   -8.006863      4.543041 
1 1 1 19  15 15 o 78.317  2.4561 72.051  355.800 355.800 62.041   5.4405  61.278   5.4405  0.06   -0.00  -0.23 0.03   0.4875031      4.912221 
1 1 1 19  15 16 o 108.467 2.3437 105.770 335.900 335.900 105.852  7.1586  131.337  7.1586  1.01   -0.45  -0.08 0.09   -11.74763      4.687340 
1 1 1 19  15 17 o 120.215 2.4563 117.161 220.800 220.800 144.413  8.3517  146.370  8.3517  -0.03  -0.03  -0.01 -0.04  -0.8138351     4.912561 
1 1 1 19  15 18 o 41.870  3.2680 36.667  152.000 152.000 18.708   3.8657  16.751   3.8657  -0.29  0.16   -0.21 0.31   2.336639       6.536034 
1 1 1 19  15 19 o 11.685  5.3410 2.2972  0.0000  0.0000  -1.9090  2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  15 20 o 25.933  6.3084 10.766  0.0000  0.0000  7.1586   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  15 21 o 64.650  3.3588 58.293  0.0000  0.0000  42.093   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  15 22 o 47.139  6.2263 41.919  0.0000  0.0000  22.812   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  15 23 o 129.241 4.4127 125.967 0.0000  0.0000  169.230  11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  15 24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  15 25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  15 26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  15 27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  16 0  o 159.602 2.4845 155.554 43.600  43.600  257.806  11.215  253.940  11.215  0.07   0.07   -0.01 -0.11  1.211044       4.968915 
1 1 1 19  16 1  o 121.181 2.2060 118.095 246.200 246.200 160.162  7.5404  135.107  7.5404  -0.34  -0.78  0.07  -0.08  10.33787       4.411941 
1 1 1 19  16 2  o 70.257  2.6814 66.452  87.300  87.300  67.577   5.1065  34.409   5.1065  0.16   3.54   0.39  -0.04  23.60491       5.362800 
1 1 1 19  16 3  o 162.745 2.4883 158.715 320.700 320.700 264.010  11.454  268.162  11.454  0.14   -0.11  -0.06 0.31   -1.275620      4.976632 
1 1 1 19  16 4  f 80.079  2.3603 73.469  317.600 317.600 63.091   5.3451  65.716   5.3451  0.10   -0.09  -0.01 0.10   -1.638908      4.720552 
1 1 1 19  16 5  o 92.786  2.3823 90.320  145.800 145.800 87.335   6.2519  85.617   6.2519  -0.09  0.06   -0.08 0.19   0.9258270      4.764598 
1 1 1 19  16 6  o 71.019  2.0489 67.393  248.200 248.200 60.991   4.0565  41.186   4.0565  -0.63  -1.57  0.15  -0.15  13.94376       4.097833 
1 1 1 19  16 7  o 107.403 2.3270 104.660 125.200 125.200 100.030  7.0154  132.864  7.0154  -0.50  0.71   0.02  0.05   -15.28554      4.653996 
1 1 1 19  16 8  o 19.798  6.5370 9.9300  0.0000  0.0000  3.8179   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  16 9  o 78.844  2.2032 75.411  162.400 162.400 53.021   4.8679  72.588   4.8679  -1.97  0.62   -0.29 0.20   -12.40852      4.406457 
1 1 1 19  16 10 o 139.468 2.4198 135.983 29.200  29.200  198.341  9.5448  192.710  9.5448  0.19   0.10   -0.08 -0.13  2.018906       4.839614 
1 1 1 19  16 11 o 20.491  6.0151 8.2425  0.0000  0.0000  4.3429   2.6248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  16 12 o 74.160  2.3344 70.476  190.100 190.100 62.375   4.8679  48.631   4.8679  -0.26  -0.05  -0.01 -0.00  9.266853       4.668737 
1 1 1 19  16 13 o 68.060  2.5539 64.466  318.300 318.300 45.720   4.9156  47.533   4.9156  0.07   -0.07  -0.01 0.08   -1.332283      5.107748 
1 1 1 19  16 14 o 73.011  2.3583 70.340  218.400 218.400 55.455   4.8679  51.781   4.8679  -0.30  -0.24  -0.07 -0.31  2.516556       4.716559 
1 1 1 19  16 15 o 123.030 2.4416 119.937 335.000 335.000 149.138  8.4949  155.628  8.4949  0.19   -0.09  -0.06 0.07   -2.637756      4.883215 
1 1 1 19  16 16 o 67.420  2.6801 63.259  13.300  13.300  38.657   5.0588  53.642   5.0588  0.62   0.15   -0.04 -0.02  -11.11352      5.360102 
1 1 1 19  16 17 o 128.316 2.3155 125.068 77.600  77.600  159.828  8.3994  171.759  8.3994  0.01   0.07   0.00  -0.00  -4.649086      4.630921 
1 1 1 19  16 18 o 56.435  2.8401 50.762  244.800 244.800 25.055   4.4383  40.184   4.4383  -0.54  -1.15  0.09  -0.11  -13.40342      5.680192 
1 1 1 19  16 19 o 102.747 2.3004 100.174 106.800 106.800 102.177  6.6814  110.577  6.6814  -0.10  0.33   0.08  0.05   -4.087425      4.600859 
1 1 1 19  16 20 o 24.465  8.9235 18.495  0.0000  0.0000  5.3451   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  16 21 o 33.131  13.533 15.869  0.0000  0.0000  7.4450   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  16 22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  16 23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  16 24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  17 0  o 131.338 2.1971 128.011 117.500 117.500 176.054  8.1608  170.518  8.1608  -0.07  0.14   0.04  0.06   2.107544       4.394112 
1 1 1 19  17 1  o 68.316  2.4528 63.424  232.700 232.700 51.303   4.7247  42.761   4.7247  -0.22  -0.28  0.01  -0.04  6.252266       4.905679 
1 1 1 19  17 2  o 43.035  3.2089 36.586  163.100 163.100 15.749   3.8657  21.905   3.8657  -0.33  0.10   -0.04 0.02   -7.152756      6.417824 
1 1 1 19  17 3  o 178.486 2.5621 174.016 184.500 184.500 325.956  12.933  315.313  12.933  -0.34  -0.03  -0.19 -0.03  2.981323       5.124297 
1 1 1 19  17 4  o 20.011  6.7915 6.9630  0.0000  0.0000  3.8179   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  17 5  o 132.735 2.3530 129.363 308.800 308.800 170.518  8.8290  183.929  8.8290  0.14   -0.18  0.01  0.03   -5.051605      4.705935 
1 1 1 19  17 6  f 165.760 2.5259 161.567 109.500 109.500 265.728  11.836  287.490  11.836  -0.13  0.36   0.04  0.03   -6.564377      5.051845 
1 1 1 19  17 7  o 182.984 2.7455 178.379 18.800  18.800  365.232  14.174  310.493  14.174  1.62   0.55   -0.16 -0.12  14.95747       5.491043 
1 1 1 19  17 8  o 118.648 2.4382 115.641 319.100 319.100 153.624  8.1608  130.096  8.1608  0.17   -0.15  -0.00 0.01   9.915016       4.876356 
1 1 1 19  17 9  o 58.926  2.6505 56.395  209.300 209.300 30.687   4.3906  39.563   4.3906  -0.35  -0.20  -0.02 -0.04  -7.532032      5.301084 
1 1 1 19  17 10 o 22.768  6.8118 15.726  0.0000  0.0000  5.3928   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  17 11 o 25.543  5.9054 19.585  0.0000  0.0000  6.9200   2.9589  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  17 12 f 53.741  2.3956 49.805  179.200 179.200 32.118   3.6270  26.201   3.6270  -0.29  0.00   -0.04 0.00   5.505829       4.791151 
1 1 1 19  17 13 o 94.029  2.2618 90.933  206.800 206.800 91.773   6.0132  86.237   6.0132  -0.27  -0.14  -0.08 -0.11  2.943756       4.523658 
1 1 1 19  17 14 o 28.411  6.7301 18.677  0.0000  0.0000  8.6381   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  17 15 o 103.427 4.3144 99.937  0.0000  0.0000  108.334  8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  17 16 o 71.678  6.0256 67.707  0.0000  0.0000  52.640   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  17 17 o 49.758  7.9128 44.287  0.0000  0.0000  25.866   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  17 18 o 59.260  6.6038 55.121  0.0000  0.0000  36.318   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  17 19 o 25.855  11.098 16.789  0.0000  0.0000  1.2408   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  17 20 o 126.956 6.3905 123.741 0.0000  0.0000  166.414  16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  17 21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  18 0  o 122.732 2.3348 119.632 333.700 333.700 169.325  8.0654  134.916  8.0654  0.58   -0.29  -0.02 0.02   14.01797       4.669579 
1 1 1 19  18 1  f 44.994  3.8184 38.616  0.0000  0.0000  20.426   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  18 2  o 128.483 2.2337 125.206 40.100  40.100  172.379  8.1131  159.923  8.1131  0.34   0.29   -0.02 -0.11  4.847313       4.467416 
1 1 1 19  18 3  o 110.740 2.2352 107.887 128.200 128.200 137.589  6.9677  109.956  6.9677  -0.81  1.03   0.03  0.14   12.47614       4.470309 
1 1 1 19  18 4  o 47.661  3.2043 44.216  0.0000  0.0000  22.860   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  18 5  o 26.093  5.2141 19.840  0.0000  0.0000  7.1586   2.6248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  18 6  o 101.635 2.1583 99.049  63.700  63.700  102.607  6.2041  105.232  6.2041  0.06   0.12   0.08  -0.10  -1.291306      4.316687 
1 1 1 19  18 7  o 70.254  3.7702 67.017  0.0000  0.0000  49.824   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  18 8  o 109.305 4.1478 106.087 0.0000  0.0000  120.885  9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  18 9  o 129.651 4.3619 126.369 0.0000  0.0000  170.279  11.311  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  18 10 o 100.214 4.6431 97.158  0.0000  0.0000  101.891  9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  18 11 o 38.744  8.5442 34.677  0.0000  0.0000  16.322   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  18 12 o 35.212  7.7968 26.445  0.0000  0.0000  13.410   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  18 13 o 76.951  5.0235 73.063  0.0000  0.0000  60.371   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  18 14 o 29.931  9.5153 24.485  0.0000  0.0000  9.5925   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  18 15 o 31.911  9.6093 24.669  0.0000  0.0000  11.120   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  18 16 o 86.715  5.4485 82.434  0.0000  0.0000  76.979   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  18 17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 19  19 0  o 91.849  2.3360 88.437  107.000 107.000 89.960   6.0610  80.224   6.0610  -0.06  0.20   0.02  0.01   5.299858       4.671919 
1 1 1 19  19 1  o 41.620  6.7653 37.905  0.0000  0.0000  17.897   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  19 2  o 57.492  5.8522 46.224  0.0000  0.0000  33.884   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  19 3  o 52.021  5.7338 48.879  0.0000  0.0000  27.728   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  19 4  o 17.613  7.8987 8.2931  0.0000  0.0000  -2.1476  5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  19 5  o 67.485  5.9757 62.918  0.0000  0.0000  46.817   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  19 6  o 29.661  7.0860 19.891  0.0000  0.0000  9.4971   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  19 7  o 32.447  8.1639 23.646  0.0000  0.0000  11.502   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  19 8  o 48.766  6.7037 45.729  0.0000  0.0000  24.626   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  19 9  o 38.586  9.2062 29.612  0.0000  0.0000  16.465   7.0154  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  19 10 o 19.389  8.4357 7.0161  0.0000  0.0000  -0.4295  6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  19 11 o 80.185  5.8327 76.510  0.0000  0.0000  66.098   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  19 12 o 63.964  6.3419 57.263  0.0000  0.0000  42.331   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  20 0  o 91.570  4.1173 88.027  0.0000  0.0000  85.092   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 19  20 1  o 17.891  8.2571 4.4970  0.0000  0.0000  -4.6770  6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  0  0  o 53.872  3.7121 6.3485  0.0000  0.0000  29.446   3.9611  29.446   3.9611  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  1  o 117.404 3.4823 117.291 0.0000  0.0000  138.257  8.1608  138.257  8.1608  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  2  o 390.866 8.4703 390.866 0.0000  0.0000  1533.66  66.146  1533.66  66.146  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  3  o 16.323  9.3005 2.3582  0.0000  0.0000  3.5316   4.6770  3.5316   4.6770  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  4  o 103.286 3.2879 59.720  0.0000  0.0000  107.045  6.7768  107.045  6.7768  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  5  o 46.735  5.6516 7.9899  0.0000  0.0000  22.812   5.1542  22.812   5.1542  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  6  o 262.629 6.9341 262.628 0.0000  0.0000  692.429  36.366  692.429  36.366  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  7  o 194.699 5.7591 194.699 0.0000  0.0000  380.552  22.383  380.552  22.383  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  8  o 88.346  5.7212 0.2827  0.0000  0.0000  79.127   10.022  79.127   10.022  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  9  o 243.818 6.8038 243.818 0.0000  0.0000  596.981  33.121  596.981  33.121  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  10 o 240.659 5.8279 240.659 0.0000  0.0000  581.041  28.014  581.041  28.014  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  11 o 117.443 4.8331 117.025 0.0000  0.0000  138.782  11.311  138.782  11.311  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  12 o 143.269 4.1884 143.269 0.0000  0.0000  205.977  11.979  205.977  11.979  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  13 o 46.713  8.1402 39.726  0.0000  0.0000  23.576   6.9677  23.576   6.9677  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  14 o 59.980  5.3727 58.933  0.0000  0.0000  36.891   6.3473  36.891   6.3473  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  15 o 332.913 7.7144 332.913 0.0000  0.0000  1113.83  51.303  1113.83  51.303  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  16 o 187.697 5.2852 187.697 0.0000  0.0000  353.731  19.805  353.731  19.805  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  17 o 88.602  4.2219 87.167  0.0000  0.0000  79.127   7.4450  79.127   7.4450  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  18 o 38.738  9.7712 33.119  0.0000  0.0000  17.658   6.5382  17.658   6.5382  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  19 o 13.849  8.7548 0.4827  0.0000  0.0000  1.0022   5.0588  1.0022   5.0588  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  20 o 26.915  11.975 5.9451  0.0000  0.0000  10.547   6.7768  10.547   6.7768  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  21 o 248.498 6.2118 248.498 0.0000  0.0000  620.413  30.830  620.413  30.830  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  22 o 127.029 5.1086 127.029 0.0000  0.0000  162.453  12.933  162.453  12.933  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  23 o 102.854 4.2614 102.853 0.0000  0.0000  106.472  8.7335  106.472  8.7335  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  24 o 199.481 5.8847 199.481 0.0000  0.0000  400.071  23.433  400.071  23.433  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  25 o 212.301 5.8997 212.301 0.0000  0.0000  452.997  25.007  452.997  25.007  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  26 o 48.186  10.661 46.192  0.0000  0.0000  26.535   8.9721  26.535   8.9721  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  27 o 70.896  6.9551 69.178  0.0000  0.0000  51.924   9.6880  51.924   9.6880  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  28 o 49.209  8.2901 48.839  0.0000  0.0000  26.057   7.5404  26.057   7.5404  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  29 o 74.654  8.6011 74.186  0.0000  0.0000  58.414   12.551  58.414   12.551  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  30 o 165.207 5.9969 165.207 0.0000  0.0000  275.368  19.758  275.368  19.758  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  31 o 17.606  11.018 6.4555  0.0000  0.0000  2.2908   7.7790  2.2908   7.7790  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  32 o 78.760  5.7262 75.219  0.0000  0.0000  63.378   8.9244  63.378   8.9244  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  33 o 26.789  17.743 18.167  0.0000  0.0000  -1.0022  23.862  -1.0022  23.862  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  34 o 79.772  13.868 79.769  0.0000  0.0000  70.918   20.283  70.918   20.283  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  35 o 43.759  23.496 36.363  0.0000  0.0000  32.405   27.966  32.405   27.966  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  36 o 20.185  13.929 13.630  0.0000  0.0000  -8.8290  17.706  -8.8290  17.706  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 20  0  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  0  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  0  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  0  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  1  0  o 190.505 1.9778 185.943 356.400 356.400 341.466  10.642  385.420  10.642  3.46   -0.22  -1.02 0.13   -11.53616      3.955666 
1 1 1 20  1  1  o 108.232 2.3690 100.776 339.400 339.400 91.964   7.1109  145.558  7.1109  10.67  -4.01  -2.09 1.83   -24.75884      4.737979 
1 1 1 20  1  2  o 120.960 1.9298 110.060 210.800 210.800 134.725  6.5859  158.539  6.5859  -1.61  -0.96  -0.19 -0.36  -9.843857      3.859558 
1 1 1 20  1  3  o 256.406 2.9482 249.475 308.500 308.500 651.100  21.380  665.465  21.380  0.37   -0.47  0.17  0.72   -2.801224      5.896461 
1 1 1 20  1  4  o 285.474 3.8724 279.231 180.900 180.900 795.179  31.259  838.607  31.259  -1.72  -0.03  -1.15 -0.04  -7.606445      7.744851 
1 1 1 20  1  5  o 277.470 3.8010 270.339 35.400  35.400  783.200  29.828  760.006  29.828  0.29   0.21   -0.05 -0.15  4.179535       7.601911 
1 1 1 20  1  6  o 147.677 2.3567 137.351 144.700 144.700 205.643  9.8312  231.271  9.8312  -1.09  0.78   -0.10 0.29   -8.676971      4.713441 
1 1 1 20  1  7  o 141.776 2.3811 133.955 162.300 162.300 194.905  9.5448  207.552  9.5448  -0.37  0.12   -0.08 0.06   -4.460175      4.762246 
1 1 1 20  1  8  o 278.078 3.6773 270.943 20.700  20.700  764.396  28.921  785.538  28.921  0.29   0.11   -0.11 -0.09  -3.801392      7.354587 
1 1 1 20  1  9  o 360.234 4.6793 351.114 248.900 248.900 1313.37  47.676  1291.46  47.676  -0.01  -0.03  0.00  -0.00  3.040436       9.358677 
1 1 1 20  1  10 o 115.026 2.6646 108.539 130.800 130.800 145.749  8.6381  119.835  8.6381  -0.61  0.70   0.01  0.10   11.26448       5.329267 
1 1 1 20  1  11 o 177.739 2.3069 171.186 25.000  25.000  313.786  11.597  318.701  11.597  0.05   0.02   -0.01 -0.01  -1.382828      4.613773 
1 1 1 20  1  12 o 155.995 2.2184 148.332 304.800 304.800 234.993  9.7834  252.365  9.7834  0.32   -0.46  0.04  0.12   -5.567978      4.436832 
1 1 1 20  1  13 o 96.510  2.0138 76.588  72.700  72.700  87.240   5.4883  99.409   5.4883  0.20   0.63   0.11  -0.07  -6.304848      4.027566 
1 1 1 20  1  14 o 134.320 2.1149 126.415 181.500 181.500 194.428  8.0176  167.273  8.0176  -2.09  -0.06  -0.51 -0.03  10.10834       4.229748 
1 1 1 20  1  15 o 148.271 2.3565 141.306 309.500 309.500 227.071  9.8789  213.279  9.8789  0.42   -0.51  0.05  0.28   4.651031       4.713007 
1 1 1 20  1  16 o 195.909 2.5932 190.945 7.9000  7.9000  373.536  14.365  395.489  14.365  0.54   0.07   -0.14 -0.04  -5.602859      5.186422 
1 1 1 20  1  17 o 109.420 2.0361 105.265 359.500 359.500 123.271  6.2996  116.494  6.2996  0.71   -0.01  -0.66 0.01   3.096687       4.072200 
1 1 1 20  1  18 o 156.248 2.3873 150.527 204.700 204.700 237.523  10.547  251.601  10.547  -0.53  -0.24  -0.15 -0.18  -4.505203      4.774578 
1 1 1 20  1  19 o 241.268 3.0702 235.110 69.100  69.100  588.867  20.951  578.464  20.951  0.08   0.20   0.13  -0.12  2.156097       6.140464 
1 1 1 20  1  20 o 101.738 2.1795 96.554  203.800 203.800 94.351   6.2519  113.392  6.2519  -1.46  -0.64  -0.26 -0.28  -9.358292      4.359012 
1 1 1 20  1  21 o 54.153  3.7044 41.101  155.100 155.100 33.741   5.6314  25.437   5.6314  -1.13  0.52   -0.37 0.44   7.667099       7.408769 
1 1 1 20  1  22 o 112.690 2.3375 108.085 314.800 314.800 132.912  7.4450  121.601  7.4450  0.11   -0.11  0.00  0.01   5.018463       4.675043 
1 1 1 20  1  23 o 169.728 2.6819 165.158 359.500 359.500 264.057  12.838  314.406  12.838  2.67   -0.02  -0.50 0.01   -14.83223      5.363713 
1 1 1 20  1  24 o 35.048  5.4308 18.508  263.000 263.000 15.272   5.2496  10.595   5.2496  -0.03  -0.23  0.05  -0.01  6.538334       10.86169 
1 1 1 20  1  25 o 142.214 2.6351 137.323 129.900 129.900 195.860  10.595  209.652  10.595  -0.24  0.29   0.02  0.10   -4.849121      5.270132 
1 1 1 20  1  26 o 27.428  8.8246 17.413  0.0000  0.0000  7.4450   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  1  27 o 120.413 2.5417 116.394 334.400 334.400 156.487  8.6381  134.630  8.6381  0.99   -0.48  -0.15 0.19   9.076134       5.083404 
1 1 1 20  1  28 o 75.181  3.1522 69.375  173.100 173.100 62.137   6.6814  51.637   6.6814  -0.19  0.02   -0.02 0.00   6.982704       6.304479 
1 1 1 20  1  29 o 143.479 2.7406 139.848 165.300 165.300 201.873  11.120  211.465  11.120  -0.03  0.01   -0.00 0.00   -3.342834      5.481224 
1 1 1 20  1  30 o 28.577  9.6399 20.950  0.0000  0.0000  7.8745   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  1  31 o 110.961 2.7087 107.749 108.100 108.100 129.237  8.4949  118.308  8.4949  -0.05  0.16   0.02  0.01   4.924644       5.417452 
1 1 1 20  1  32 o 92.557  5.0273 88.478  0.0000  0.0000  86.476   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  1  33 o 79.602  9.0529 73.060  0.0000  0.0000  65.573   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  1  34 o 37.419  14.994 32.796  0.0000  0.0000  9.9266   17.038  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  1  35 o 100.442 8.3862 97.368  0.0000  0.0000  104.420  16.847  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  1  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  1  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  1  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  1  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  1  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  2  0  f 297.071 2.8612 288.823 90.900  90.900  940.212  24.005  828.633  24.005  -0.08  4.98   1.10  0.04   18.77982       5.722441 
1 1 1 20  2  1  o 375.664 4.0876 366.234 292.500 292.500 1435.16  43.429  1394.26  43.429  0.15   -0.37  0.09  0.09   5.443634       8.175207 
1 1 1 20  2  2  o 443.349 4.6764 431.634 11.100  11.100  2095.23  58.557  1852.22  58.557  4.42   0.86   -0.74 -0.30  27.40625       9.352848 
1 1 1 20  2  3  o 365.941 4.6157 356.935 186.000 186.000 1326.49  47.772  1360.33  47.772  -0.46  -0.05  -0.29 -0.06  -4.623199      9.231473 
1 1 1 20  2  4  o 54.083  2.7540 48.590  174.700 174.700 18.660   3.9611  42.284   3.9611  -5.67  0.53   -1.01 0.19   -21.83986      5.507957 
1 1 1 20  2  5  o 170.421 2.6046 160.984 258.300 258.300 282.956  12.551  298.610  12.551  -0.19  -0.90  0.52  -0.23  -4.592590      5.209238 
1 1 1 20  2  6  o 111.042 2.4312 102.643 24.700  24.700  123.080  7.6359  123.748  7.6359  0.01   0.01   -0.02 -0.03  -0.3008499     4.862483 
1 1 1 20  2  7  o 352.469 4.5960 343.441 357.800 357.800 1226.56  45.815  1266.55  45.815  0.43   -0.02  -0.17 0.01   -5.673187      9.192097 
1 1 1 20  2  8  o 161.693 2.4254 156.838 202.800 202.800 296.271  11.024  229.266  11.024  -5.08  -2.13  -0.66 -0.68  20.71965       4.850854 
1 1 1 20  2  9  o 242.983 3.4798 236.357 238.000 238.000 606.430  23.910  577.032  23.910  -0.63  -1.01  0.33  -0.68  6.049393       6.959618 
1 1 1 20  2  10 o 340.180 4.6779 331.518 212.300 212.300 1183.65  45.004  1140.46  45.004  -0.50  -0.31  -0.11 -0.23  6.348145       9.355820 
1 1 1 20  2  11 o 180.983 2.3960 175.078 271.500 271.500 328.914  12.265  326.958  12.265  0.00   -0.04  0.06  0.00   0.5405731      4.792040 
1 1 1 20  2  12 o 253.630 3.0204 247.206 197.600 197.600 638.882  21.667  650.288  21.667  -0.04  -0.01  -0.00 -0.00  -2.248566      6.040742 
1 1 1 20  2  13 o 141.106 2.1213 134.125 58.400  58.400  215.092  8.4472  184.120  8.4472  1.65   2.68   0.45  -0.88  10.97505       4.242637 
1 1 1 20  2  14 f 364.092 4.1213 354.906 194.500 194.500 1290.70  42.427  1371.21  42.427  -1.00  -0.26  -0.19 -0.10  -11.05634      8.242586 
1 1 1 20  2  15 o 104.656 2.0492 96.768  45.100  45.100  114.729  6.0610  104.659  6.0610  0.70   0.70   0.00  -0.53  4.810913       4.098336 
1 1 1 20  2  16 o 216.703 2.8656 211.050 194.000 194.000 463.019  17.562  478.195  17.562  -0.40  -0.10  -0.20 -0.11  -3.501617      5.731220 
1 1 1 20  2  17 o 239.921 2.9963 233.858 261.200 261.200 587.627  20.330  566.485  20.330  -0.05  -0.33  0.09  -0.03  4.406006       5.992659 
1 1 1 20  2  18 o 119.217 2.5913 113.210 278.400 278.400 137.255  8.7335  147.611  8.7335  0.06   -0.43  0.15  0.04   -4.343391      5.182658 
1 1 1 20  2  19 o 145.693 2.1896 140.853 38.500  38.500  206.168  9.0199  219.053  9.0199  0.72   0.57   -0.13 -0.55  -4.422134      4.379198 
1 1 1 20  2  20 o 53.873  3.3892 36.530  323.100 323.100 27.060   5.1542  31.259   5.1542  0.30   -0.22  -0.05 0.17   -3.897812      6.778440 
1 1 1 20  2  21 o 170.906 2.6067 166.488 207.800 207.800 297.989  12.599  287.394  12.599  -0.30  -0.16  -0.10 -0.15  3.099579       5.213417 
1 1 1 20  2  22 o 181.876 2.6194 177.131 69.900  69.900  312.640  13.458  350.820  13.458  0.45   1.23   0.18  -0.15  -10.49596      5.238887 
1 1 1 20  2  23 o 68.020  2.6295 63.402  157.400 157.400 46.006   5.0588  46.722   5.0588  -0.03  0.01   -0.04 0.04   -0.5262146     5.258963 
1 1 1 20  2  24 o 134.645 2.3563 131.213 278.400 278.400 185.456  8.9721  177.820  8.9721  0.08   -0.56  0.53  0.16   2.835541       4.712624 
1 1 1 20  2  25 o 119.824 2.7045 112.264 20.500  20.500  148.231  9.1630  139.688  9.1630  0.35   0.13   -0.15 -0.13  3.564659       5.409088 
1 1 1 20  2  26 o 146.420 2.5588 141.598 68.400  68.400  219.960  10.595  209.891  10.595  0.01   0.04   0.00  -0.00  3.438675       5.117590 
1 1 1 20  2  27 o 194.173 3.0769 189.283 243.200 243.200 368.621  16.894  388.426  16.894  -0.20  -0.40  0.09  -0.12  -5.099976      6.153899 
1 1 1 20  2  28 o 162.553 2.8073 158.396 101.800 101.800 283.195  12.885  247.736  12.885  -0.28  1.31   0.25  0.11   10.90689       5.614672 
1 1 1 20  2  29 o 129.582 2.7214 126.298 279.200 279.200 167.750  9.9743  169.373  9.9743  0.00   -0.02  0.02  0.01   -0.6260986     5.442885 
1 1 1 20  2  30 o 31.584  9.0984 23.345  0.0000  0.0000  10.452   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  2  31 o 65.028  5.1373 59.757  0.0000  0.0000  42.665   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  2  32 o 134.012 3.8024 130.419 291.600 291.600 181.876  14.413  181.304  14.413  0.00   -0.01  0.05  0.04   0.2136688      7.604758 
1 1 1 20  2  33 o 91.260  7.5566 88.144  0.0000  0.0000  85.331   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  2  34 o 40.066  15.173 35.811  0.0000  0.0000  14.699   16.703  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  2  35 o 99.813  13.483 94.273  0.0000  0.0000  109.002  26.916  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  2  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  2  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  2  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  2  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  2  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  3  0  o 365.211 4.0533 355.813 215.900 215.900 1295.38  41.854  1379.42  41.854  -0.99  -0.72  -0.08 -0.26  -11.50595      8.106617 
1 1 1 20  3  1  o 46.586  2.9714 27.300  245.200 245.200 20.951   3.9134  22.526   3.9134  -0.12  -0.25  0.29  -0.34  -1.690315      5.942869 
1 1 1 20  3  2  o 126.566 2.2075 120.533 172.200 172.200 145.081  7.8745  176.293  7.8745  -3.65  0.50   -1.07 0.30   -12.33011      4.415042 
1 1 1 20  3  3  o 216.279 3.2774 211.009 288.000 288.000 430.233  19.996  508.452  19.996  0.62   -1.91  0.18  0.13   -18.08304      6.554817 
1 1 1 20  3  4  o 126.025 2.4595 119.076 273.900 273.900 175.434  8.7335  143.315  8.7335  0.19   -2.84  0.67  0.09   12.74286       4.919075 
1 1 1 20  3  5  o 455.968 5.6477 444.452 192.600 192.600 2128.64  72.827  2050.51  72.827  -0.50  -0.11  -0.13 -0.06  8.566864       11.29537 
1 1 1 20  3  6  o 238.706 3.1819 232.368 222.700 222.700 651.338  21.333  495.424  21.333  -9.02  -8.31  -0.20 -2.48  32.65826       6.363808 
1 1 1 20  3  7  o 208.657 2.9128 203.015 222.300 222.300 453.045  17.181  419.256  17.181  -1.14  -1.03  -0.05 -0.57  8.096710       5.825566 
1 1 1 20  3  8  o 262.197 3.5587 255.938 31.900  31.900  686.654  26.391  691.331  26.391  0.14   0.09   -0.29 -0.60  -0.8918762     7.117413 
1 1 1 20  3  9  o 112.707 2.1109 99.848  344.300 344.300 128.330  6.7291  125.944  6.7291  0.08   -0.02  -0.06 0.04   1.058586       4.221889 
1 1 1 20  3  10 o 111.067 2.2627 99.143  219.500 219.500 107.952  7.0632  140.070  7.0632  -4.10  -3.37  -0.33 -1.67  -14.45892      4.525425 
1 1 1 20  3  11 o 95.154  2.0055 91.839  29.800  29.800  95.066   5.3928  86.285   5.3928  1.16   0.66   -0.49 -0.83  4.614220       4.011041 
1 1 1 20  3  12 o 31.458  4.4441 22.685  223.800 223.800 4.1520   3.9611  17.181   3.9611  -3.35  -3.21  -0.06 -1.50  -19.87912      8.888228 
1 1 1 20  3  13 o 188.074 2.5755 183.076 195.200 195.200 344.568  13.697  364.039  13.697  -0.29  -0.08  -0.04 -0.02  -5.176544      5.151097 
1 1 1 20  3  14 o 124.005 2.1175 118.238 294.000 294.000 138.448  7.3972  170.232  7.3972  0.76   -1.70  0.18  0.20   -12.81577      4.235037 
1 1 1 20  3  15 o 206.563 2.6677 201.102 59.500  59.500  398.353  15.558  457.531  15.558  1.21   2.05   0.21  -0.38  -14.32440      5.335443 
1 1 1 20  3  16 o 110.175 2.1083 105.439 197.200 197.200 144.365  6.4905  100.650  6.4905  -5.67  -1.75  -0.94 -0.65  19.83908       4.216652 
1 1 1 20  3  17 o 110.275 2.3564 101.402 254.300 254.300 123.080  7.3495  120.503  7.3495  -0.05  -0.18  0.29  -0.18  1.168488       4.712858 
1 1 1 20  3  18 o 207.479 2.7166 202.190 59.100  59.100  423.694  15.940  439.109  15.940  0.25   0.41   0.12  -0.23  -3.714813      5.433102 
1 1 1 20  3  19 o 79.421  2.2316 67.138  247.600 247.600 65.239   5.0110  61.135   5.0110  -0.02  -0.04  0.00  -0.00  2.583878       4.463246 
1 1 1 20  3  20 o 148.989 2.4043 145.011 137.000 137.000 208.936  10.118  236.186  10.118  -1.01  0.94   -0.02 0.32   -9.145126      4.808600 
1 1 1 20  3  21 o 146.270 3.1148 142.492 126.700 126.700 217.669  12.885  211.465  12.885  -0.11  0.14   0.04  0.12   2.120789       6.229680 
1 1 1 20  3  22 o 162.281 2.5162 158.085 151.500 151.500 262.339  11.549  265.346  11.549  -0.09  0.05   -0.09 0.14   -0.9263611     5.032403 
1 1 1 20  3  23 o 130.956 2.5657 127.450 97.100  97.100  179.109  9.4971  164.743  9.4971  -0.09  0.72   0.25  0.06   5.484665       5.131419 
1 1 1 20  3  24 o 164.953 2.6376 160.396 55.800  55.800  298.944  12.265  247.640  12.265  0.37   0.54   0.01  -0.02  15.55089       5.275247 
1 1 1 20  3  25 o 98.592  2.8234 90.880  49.400  49.400  133.150  7.5404  67.339   7.5404  2.61   3.04   0.04  -0.26  33.37566       5.646709 
1 1 1 20  3  26 o 34.844  8.4334 25.055  0.0000  0.0000  12.790   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  3  27 o 154.746 2.9113 150.803 354.000 354.000 240.625  12.742  240.004  12.742  0.01   -0.00  -0.05 0.01   0.2004700      5.822576 
1 1 1 20  3  28 o 301.414 3.8010 293.775 344.100 344.100 914.489  32.405  914.966  32.405  0.00   -0.00  -0.02 0.02   -0.7916260E-01 7.602016 
1 1 1 20  3  29 o 82.478  3.1887 77.688  246.200 246.200 81.131   7.3495  56.744   7.3495  -0.58  -1.32  0.13  -0.14  14.78397       6.377429 
1 1 1 20  3  30 o 51.398  6.6854 39.442  0.0000  0.0000  26.773   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  3  31 o 140.881 3.0195 137.384 241.100 241.100 206.693  12.026  192.949  12.026  -0.22  -0.40  0.09  -0.14  4.878082       6.039007 
1 1 1 20  3  32 o 25.673  11.762 3.2926  0.0000  0.0000  -8.3040  13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  3  33 o 208.147 7.5433 202.878 0.0000  0.0000  444.073  31.402  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  3  34 o 50.311  18.314 45.449  0.0000  0.0000  27.537   23.910  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  3  35 o 147.255 11.521 143.527 0.0000  0.0000  233.084  33.932  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  3  36 o 85.915  11.471 82.798  0.0000  0.0000  79.842   19.710  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  3  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  3  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  3  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  3  40 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  4  0  o 258.667 3.1057 251.933 254.400 254.400 653.629  22.717  686.750  22.717  -0.20  -0.72  0.20  -0.12  -6.402176      6.211372 
1 1 1 20  4  1  o 330.102 3.6610 322.334 239.700 239.700 1125.00  34.170  1059.38  34.170  -1.09  -1.86  0.48  -0.86  9.939453       7.322093 
1 1 1 20  4  2  o 102.664 2.0851 95.794  90.700  90.700  81.083   5.9178  133.055  5.9178  -0.12  10.36  1.99  0.05   -25.31151      4.170155 
1 1 1 20  4  3  o 256.711 3.6171 250.549 50.900  50.900  635.064  26.248  686.177  26.248  1.31   1.61   0.18  -0.87  -9.955292      7.234131 
1 1 1 20  4  4  f 171.912 2.8758 165.737 78.600  78.600  293.599  13.983  298.276  13.983  0.09   0.44   1.57  -0.66  -1.360275      5.751688 
1 1 1 20  4  5  o 248.633 3.2984 242.346 311.400 311.400 610.248  23.194  628.431  23.194  0.28   -0.31  0.03  0.24   -3.656601      6.596836 
1 1 1 20  4  6  o 316.952 3.9981 308.924 156.300 156.300 1017.62  35.841  997.195  35.841  -0.05  0.02   -0.00 0.01   3.222260       7.996238 
1 1 1 20  4  7  o 290.438 3.7318 282.915 55.200  55.200  878.982  30.639  813.075  30.639  1.14   1.63   0.23  -0.62  11.34613       7.463670 
1 1 1 20  4  8  o 42.698  2.9813 30.580  246.500 246.500 13.267   3.4839  24.053   3.4839  -1.21  -2.79  0.65  -0.70  -12.63016      5.962696 
1 1 1 20  4  9  o 167.223 2.6448 162.916 194.500 194.500 270.309  12.504  289.971  12.504  -1.58  -0.41  -0.97 -0.54  -5.879059      5.289670 
1 1 1 20  4  10 o 239.825 3.3290 233.969 73.000  73.000  594.213  22.573  559.183  22.573  0.34   1.13   0.40  -0.27  7.303131       6.657948 
1 1 1 20  4  11 f 332.104 4.4471 323.679 180.200 180.200 1074.79  41.759  1141.13  41.759  -0.39  -0.00  -0.04 -0.00  -9.987305      8.894146 
1 1 1 20  4  12 o 128.767 2.1270 122.886 12.300  12.300  154.053  7.7313  178.345  7.7313  1.52   0.33   -0.30 -0.14  -9.432327      4.254081 
1 1 1 20  4  13 f 237.258 2.8518 231.344 187.700 187.700 566.055  19.137  561.903  19.137  -0.12  -0.02  -0.28 -0.08  0.8749847      5.703580 
1 1 1 20  4  14 o 221.482 2.8495 216.601 59.300  59.300  483.254  17.849  499.862  17.849  0.46   0.78   0.46  -0.84  -3.749283      5.699059 
1 1 1 20  4  15 o 204.758 3.1340 199.342 223.500 223.500 461.683  18.087  380.934  18.087  -1.88  -1.78  -0.02 -0.31  19.71822       6.268044 
1 1 1 20  4  16 o 205.174 2.8131 199.671 285.100 285.100 461.253  16.274  384.227  16.274  0.82   -3.02  0.39  0.23   18.77106       5.626238 
1 1 1 20  4  17 o 205.151 2.6568 199.840 266.100 266.100 427.512  15.415  415.915  15.415  -0.02  -0.29  0.16  -0.02  2.826431       5.313530 
1 1 1 20  4  18 o 197.902 2.6858 193.056 220.300 220.300 387.901  15.033  397.112  15.033  -0.28  -0.24  -0.07 -0.39  -2.327103      5.371612 
1 1 1 20  4  19 o 216.032 2.8055 210.583 101.400 101.400 486.165  17.133  449.752  17.133  -0.09  0.46   0.05  0.02   8.427780       5.611085 
1 1 1 20  4  20 o 113.176 2.2662 108.311 257.500 257.500 127.137  7.2541  129.428  7.2541  -0.06  -0.27  0.88  -0.41  -1.012047      4.532369 
1 1 1 20  4  21 o 128.198 2.2820 124.663 98.800  98.800  177.438  8.2563  152.240  8.2563  -0.24  1.52   0.32  0.10   9.827881       4.563995 
1 1 1 20  4  22 f 27.165  7.7178 14.013  0.0000  0.0000  7.6359   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  4  23 o 140.252 2.4590 136.671 39.600  39.600  224.589  9.6880  171.377  9.6880  0.93   0.77   -0.01 -0.06  18.97023       4.918024 
1 1 1 20  4  24 o 91.165  2.9265 85.341  259.200 259.200 99.839   7.4450  68.341   7.4450  -0.34  -1.77  0.19  -0.08  17.27527       5.852985 
1 1 1 20  4  25 o 199.807 2.9226 194.701 321.100 321.100 410.618  16.513  390.431  16.513  0.29   -0.24  -0.02 0.10   5.051712       5.845116 
1 1 1 20  4  26 o 97.541  2.9829 94.166  39.700  39.700  87.812   8.2085  103.466  8.2085  0.42   0.35   -0.02 -0.09  -8.024101      5.965793 
1 1 1 20  4  27 o 154.876 2.7686 150.950 282.800 282.800 249.597  12.122  231.939  12.122  0.07   -0.30  0.05  0.02   5.700653       5.537222 
1 1 1 20  4  28 o 43.793  8.3637 28.317  0.0000  0.0000  20.140   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  4  29 o 95.420  3.2543 91.616  60.400  60.400  89.530   8.7812  93.682   8.7812  0.04   0.07   0.01  -0.02  -2.175644      6.508587 
1 1 1 20  4  30 o 124.616 2.7242 121.461 117.200 117.200 164.028  9.5925  148.279  9.5925  -0.04  0.08   0.00  0.00   6.318993       5.448336 
1 1 1 20  4  31 o 100.965 5.6958 96.001  0.0000  0.0000  103.179  11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  4  32 o 126.840 7.1300 123.628 0.0000  0.0000  164.362  18.087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  4  33 o 105.955 10.743 103.272 0.0000  0.0000  118.356  22.764  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  4  34 o 108.387 9.7309 105.641 0.0000  0.0000  122.985  21.094  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  4  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  4  36 o 61.449  17.415 58.389  0.0000  0.0000  46.960   22.383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  4  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  4  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  4  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  5  0  o 129.130 2.1583 123.243 248.600 248.600 199.678  7.7790  137.016  7.7790  -3.49  -8.90  1.39  -1.28  24.26295       4.316581 
1 1 1 20  5  1  o 131.889 1.9197 127.619 255.800 255.800 179.395  7.1586  168.800  7.1586  -0.35  -1.39  1.25  -0.68  4.016541       3.839334 
1 1 1 20  5  2  o 176.917 2.8803 167.457 127.200 127.200 311.161  14.413  315.742  14.413  -0.14  0.19   0.14  0.49   -1.294815      5.760623 
1 1 1 20  5  3  o 192.293 3.0105 187.833 52.500  52.500  380.456  16.369  360.412  16.369  0.55   0.72   0.13  -0.49  5.211868       6.021045 
1 1 1 20  5  4  o 120.872 2.4332 112.894 232.500 232.500 126.326  8.2563  167.655  8.2563  -2.12  -2.76  0.14  -0.54  -17.09613      4.866336 
1 1 1 20  5  5  o 122.168 2.2243 118.417 240.500 240.500 145.224  7.6836  153.624  7.6836  -0.82  -1.44  1.49  -2.48  -3.437660      4.448555 
1 1 1 20  5  6  o 86.692  1.9975 77.699  133.500 133.500 85.140   4.8679  65.907   4.8679  -1.98  2.09   0.04  0.77   11.09263       3.994963 
1 1 1 20  5  7  o 439.472 4.9222 428.386 62.200  62.200  1957.26  61.182  1925.76  61.182  0.13   0.24   0.11  -0.16  3.583649       9.844419 
1 1 1 20  5  8  o 219.195 2.6340 213.948 7.6000  7.6000  463.401  16.322  499.337  16.322  1.54   0.20   -0.50 -0.14  -8.197296      5.267989 
1 1 1 20  5  9  o 207.694 3.6908 202.385 238.600 238.600 471.275  21.619  395.680  21.619  -0.78  -1.28  0.07  -0.13  18.19865       7.381563 
1 1 1 20  5  10 o 206.600 2.9402 201.471 305.800 305.800 430.710  17.181  424.601  17.181  0.08   -0.11  0.05  0.14   1.478394       5.880352 
1 1 1 20  5  11 o 192.035 2.8157 186.727 53.400  53.400  346.906  15.272  392.674  15.272  1.46   1.96   0.20  -0.66  -11.91643      5.631455 
1 1 1 20  5  12 o 110.603 2.0099 105.176 342.300 342.300 138.018  6.2519  107.809  6.2519  2.83   -0.91  -0.48 0.34   13.65664       4.019858 
1 1 1 20  5  13 o 134.010 2.1050 126.975 46.000  46.000  170.184  7.9699  189.656  7.9699  1.24   1.28   0.03  -0.77  -7.264923      4.209984 
1 1 1 20  5  14 o 180.997 2.5268 175.623 14.900  14.900  335.596  12.933  320.801  12.933  0.13   0.03   -0.01 -0.01  4.086945       5.053643 
1 1 1 20  5  15 o 139.339 2.1922 131.312 201.900 201.900 198.532  8.6381  190.324  8.6381  -0.14  -0.06  -0.02 -0.02  2.945541       4.384306 
1 1 1 20  5  16 f 309.753 3.6170 301.945 295.500 295.500 959.636  31.689  966.365  31.689  0.04   -0.09  0.12  0.14   -1.086212      7.233986 
1 1 1 20  5  17 o 211.064 2.7200 205.874 57.000  57.000  466.264  16.226  427.083  16.226  0.84   1.29   0.18  -0.39  9.281906       5.440056 
1 1 1 20  5  18 o 103.004 2.3640 94.400  87.400  87.400  114.490  6.8723  98.359   6.8723  0.05   1.13   0.29  -0.03  7.830177       4.727964 
1 1 1 20  5  19 o 173.495 2.5510 168.796 60.700  60.700  318.463  12.504  285.151  12.504  0.73   1.29   0.18  -0.30  9.600082       5.101932 
1 1 1 20  5  20 o 194.185 2.8939 189.261 127.900 127.900 370.434  15.892  385.658  15.892  -0.12  0.16   0.01  0.04   -3.919952      5.787844 
1 1 1 20  5  21 o 44.629  4.0299 30.774  32.600  32.600  16.226   5.0110  24.196   5.0110  0.16   0.10   -0.00 -0.01  -8.929100      8.059831 
1 1 1 20  5  22 o 108.126 2.3470 103.470 264.200 264.200 127.232  7.1586  107.427  7.1586  -0.18  -1.81  0.54  -0.11  9.158516       4.694098 
1 1 1 20  5  23 o 129.112 2.5398 125.189 261.600 261.600 178.774  9.2585  155.724  9.2585  -0.07  -0.48  0.05  -0.01  8.926620       5.079670 
1 1 1 20  5  24 o 168.905 2.6776 164.670 238.600 238.600 291.546  12.790  280.570  12.790  -0.15  -0.24  0.06  -0.12  3.249329       5.355198 
1 1 1 20  5  25 o 192.678 2.7235 187.819 194.500 194.500 368.955  14.842  375.684  14.842  -0.10  -0.03  -0.06 -0.03  -1.746216      5.447090 
1 1 1 20  5  26 o 77.158  3.2165 70.315  311.100 311.100 57.508   7.0154  62.137   7.0154  0.11   -0.13  0.01  0.07   -2.999855      6.432902 
1 1 1 20  5  27 o 111.105 2.8884 105.897 42.800  42.800  130.478  9.0676  117.592  9.0676  0.08   0.07   -0.00 -0.01  5.798775       5.776765 
1 1 1 20  5  28 o 53.976  6.2334 47.784  0.0000  0.0000  29.446   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  5  29 o 23.541  8.7763 18.156  0.0000  0.0000  4.3906   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  5  30 o 140.398 3.5676 136.843 27.800  27.800  216.620  14.126  181.972  14.126  0.39   0.20   -0.02 -0.02  12.33908       7.135285 
1 1 1 20  5  31 o 62.181  6.4471 58.468  0.0000  0.0000  39.325   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  5  32 o 92.847  12.696 90.496  0.0000  0.0000  92.346   23.576  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  5  33 o 73.664  15.841 69.391  0.0000  0.0000  62.805   22.669  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  5  34 f 58.640  18.913 54.966  0.0000  0.0000  42.331   25.198  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  5  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  5  36 f 34.207  15.232 27.646  0.0000  0.0000  -1.1931  21.142  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  5  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  5  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  5  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  6  0  o 378.704 4.1092 368.954 23.200  23.200  1481.31  44.002  1397.65  44.002  1.30   0.56   -0.28 -0.29  11.04559       8.218496 
1 1 1 20  6  1  o 139.938 2.4477 135.582 28.800  28.800  197.530  9.6880  194.619  9.6880  0.11   0.06   -0.10 -0.16  1.040161       4.895446 
1 1 1 20  6  2  o 221.819 3.0899 216.275 15.700  15.700  511.363  19.376  475.046  19.376  0.96   0.27   -0.22 -0.13  8.186401       6.179755 
1 1 1 20  6  3  o 127.349 3.1270 122.223 275.400 275.400 160.926  11.263  164.123  11.263  0.02   -0.26  0.72  0.14   -1.255417      6.253981 
1 1 1 20  6  4  o 220.305 3.2354 214.821 16.400  16.400  461.492  20.140  512.079  20.140  1.12   0.33   -0.16 -0.10  -11.48126      6.470734 
1 1 1 20  6  5  o 100.879 2.3025 95.802  305.600 305.600 84.424   6.4905  120.980  6.4905  2.91   -4.07  0.32  0.92   -18.11909      4.604927 
1 1 1 20  6  6  o 191.618 2.2638 187.111 199.700 199.700 378.500  12.265  356.833  12.265  -1.32  -0.47  -0.60 -0.50  5.653641       4.527537 
1 1 1 20  6  7  o 246.166 2.6414 239.831 272.000 272.000 637.785  18.374  576.793  18.374  0.06   -1.71  0.27  0.02   12.38828       5.282841 
1 1 1 20  6  8  o 238.163 2.8268 232.153 72.300  72.300  566.676  19.042  569.778  19.042  0.01   0.03   0.03  -0.02  -0.6512299     5.653570 
1 1 1 20  6  9  o 92.962  2.2955 89.073  298.900 298.900 95.353   6.0132  78.124   6.0132  1.74   -3.16  1.10  1.74   9.266319       4.590970 
1 1 1 20  6  10 o 172.773 2.5413 167.915 43.900  43.900  313.404  12.408  284.865  12.408  0.51   0.49   -0.00 -0.11  8.259125       5.082683 
1 1 1 20  6  11 o 96.960  1.9863 88.375  309.100 309.100 99.600   5.4405  88.767   5.4405  0.44   -0.54  0.04  0.18   5.586510       3.972608 
1 1 1 20  6  12 o 244.719 2.9938 238.464 115.500 115.500 622.036  20.712  578.941  20.712  -0.45  0.94   0.15  0.19   8.804962       5.987638 
1 1 1 20  6  13 o 223.978 2.7730 218.278 115.600 115.600 516.375  17.562  489.220  17.562  -0.53  1.11   0.42  0.52   6.061981       5.546048 
1 1 1 20  6  14 o 265.853 3.1861 259.104 155.700 155.700 713.570  23.957  703.930  23.957  -0.08  0.04   -0.03 0.04   1.813080       6.372247 
1 1 1 20  6  15 o 270.237 3.2474 263.420 283.200 283.200 716.243  24.817  748.982  24.817  0.16   -0.70  0.24  0.12   -6.057434      6.494767 
1 1 1 20  6  16 o 92.133  2.3815 82.163  316.400 316.400 87.383   6.2041  82.706   6.2041  0.26   -0.25  -0.01 0.28   2.538155       4.762935 
1 1 1 20  6  17 o 103.486 2.2238 98.048  138.000 138.000 98.121   6.4905  116.781  6.4905  -0.56  0.50   -0.01 0.09   -9.015778      4.447510 
1 1 1 20  6  18 o 123.293 2.1774 118.012 152.600 152.600 145.988  7.5881  158.587  7.5881  -0.70  0.36   -0.18 0.26   -5.109436      4.354726 
1 1 1 20  6  19 o 256.271 3.2657 249.809 259.700 259.700 660.454  23.671  657.161  23.671  -0.01  -0.04  0.08  -0.03  0.6424866      6.531385 
1 1 1 20  6  20 o 24.968  8.7006 6.1318  0.0000  0.0000  5.6314   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  6  21 o 159.894 2.6171 155.854 173.200 173.200 258.664  11.836  253.797  11.836  -0.11  0.01   -0.08 0.02   1.522217       5.234280 
1 1 1 20  6  22 o 322.832 3.9205 314.668 195.200 195.200 1068.40  35.793  1026.78  35.793  -0.18  -0.05  -0.02 -0.01  6.445343       7.841002 
1 1 1 20  6  23 o 30.941  9.4162 12.932  0.0000  0.0000  9.7834   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  6  24 o 232.645 3.1914 226.756 215.500 215.500 550.927  20.999  535.846  20.999  -0.08  -0.05  -0.01 -0.02  3.241180       6.382818 
1 1 1 20  6  25 o 67.572  3.4835 58.558  167.500 167.500 41.520   6.6336  50.492   6.6336  -0.17  0.04   -0.01 0.01   -6.638992      6.967012 
1 1 1 20  6  26 o 30.660  8.2861 7.9933  0.0000  0.0000  9.8789   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  6  27 o 95.505  2.7488 88.284  287.400 287.400 107.284  7.3495  77.122   7.3495  0.25   -0.80  0.04  0.03   15.79063       5.497625 
1 1 1 20  6  28 o 28.094  9.4623 18.615  0.0000  0.0000  7.6359   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  6  29 o 192.402 3.6862 187.541 299.500 299.500 408.661  19.996  340.368  19.996  0.34   -0.60  0.02  0.03   17.74750       7.372473 
1 1 1 20  6  30 o 79.360  5.8933 75.436  0.0000  0.0000  63.855   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  6  31 o 44.965  8.6951 41.489  0.0000  0.0000  21.524   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  6  32 o 144.211 9.0675 140.562 0.0000  0.0000  216.476  26.153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  6  33 o 36.494  14.679 27.544  0.0000  0.0000  9.4016   16.417  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  6  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  6  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  6  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  6  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  6  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  7  0  o 180.830 2.3286 173.371 214.300 214.300 353.015  11.883  302.714  11.883  -1.36  -0.93  -0.07 -0.17  13.90845       4.657106 
1 1 1 20  7  1  o 115.341 2.1504 110.246 209.300 209.300 151.667  6.9677  115.874  6.9677  -4.10  -2.30  -0.58 -0.95  15.51619       4.300722 
1 1 1 20  7  2  o 210.256 3.1623 204.971 205.100 205.100 452.090  18.803  434.098  18.803  -0.26  -0.12  -0.05 -0.06  4.278580       6.324674 
1 1 1 20  7  3  o 78.266  2.2031 60.342  359.900 359.900 57.078   4.8679  65.716   4.8679  0.53   -0.00  -0.11 0.00   -5.518410      4.406164 
1 1 1 20  7  4  o 303.062 4.0643 295.390 325.900 325.900 917.209  34.839  926.515  34.839  0.04   -0.03  -0.01 0.03   -1.535339      8.128652 
1 1 1 20  7  5  o 78.890  2.0761 70.545  4.6000  4.6000  65.048   4.6292  59.607   4.6292  0.68   0.06   -0.49 -0.08  3.448166       4.152225 
1 1 1 20  7  6  o 231.784 2.6017 225.836 194.600 194.600 567.439  17.038  509.502  17.038  -1.32  -0.34  -0.16 -0.09  12.49809       5.203332 
1 1 1 20  7  7  o 63.076  2.4951 54.490  165.800 165.800 32.596   4.3906  47.820   4.3906  -2.43  0.62   -0.55 0.30   -12.06799      4.990198 
1 1 1 20  7  8  o 134.492 1.8826 122.214 13.200  13.200  175.195  7.1586  186.983  7.1586  0.46   0.11   -0.12 -0.06  -4.382339      3.765214 
1 1 1 20  7  9  o 278.320 3.2919 271.276 59.300  59.300  780.480  25.914  773.130  25.914  0.02   0.03   0.01  -0.01  1.320343       6.583878 
1 1 1 20  7  10 o 107.145 1.8760 102.760 48.000  48.000  121.171  5.6792  108.811  5.6792  0.54   0.60   0.02  -0.23  5.768158       3.752072 
1 1 1 20  7  11 o 190.973 2.7379 185.941 327.400 327.400 334.259  14.747  398.019  14.747  2.37   -1.52  -0.19 0.41   -16.69328      5.475875 
1 1 1 20  7  12 o 218.999 2.7911 213.426 9.0000  9.0000  502.201  17.276  459.535  17.276  1.47   0.23   -0.36 -0.12  9.740997       5.582277 
1 1 1 20  7  13 o 108.615 1.9118 103.299 189.700 189.700 122.651  5.8701  113.631  5.8701  -0.69  -0.12  -0.32 -0.11  4.152206       3.823621 
1 1 1 20  7  14 o 106.434 2.0771 101.524 127.900 127.900 111.102  6.2519  115.779  6.2519  -0.25  0.32   0.11  0.43   -2.197113      4.154151 
1 1 1 20  7  15 o 143.476 2.2330 139.072 283.900 283.900 229.648  9.0199  183.929  9.0199  0.44   -1.80  0.16  0.08   15.93285       4.465948 
1 1 1 20  7  16 o 193.649 2.7098 188.791 269.000 269.000 377.068  14.842  374.539  14.842  -0.00  -0.04  0.07  -0.00  0.6530762      5.419631 
1 1 1 20  7  17 o 202.085 2.7056 197.040 12.100  12.100  417.538  15.463  401.073  15.463  0.41   0.09   -0.15 -0.07  4.073730       5.411268 
1 1 1 20  7  18 o 293.177 3.4195 285.736 122.900 122.900 885.425  28.348  839.848  28.348  -0.33  0.52   0.05  0.11   7.772858       6.839010 
1 1 1 20  7  19 o 135.813 2.2786 130.844 268.500 268.500 170.900  8.7335  199.153  8.7335  -0.03  -1.14  0.16  -0.01  -10.40132      4.557102 
1 1 1 20  7  20 o 270.698 3.2921 263.814 144.600 144.600 756.283  25.198  714.573  25.198  -0.53  0.37   -0.04 0.13   7.704315       6.584199 
1 1 1 20  7  21 o 260.604 3.4188 254.033 182.800 182.800 690.901  25.198  672.957  25.198  -0.19  -0.01  -0.07 -0.01  3.442780       6.837601 
1 1 1 20  7  22 o 37.247  7.8674 30.991  0.0000  0.0000  14.556   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  7  23 o 250.956 3.2076 244.577 106.700 106.700 619.506  22.764  645.325  22.764  -0.08  0.27   0.05  0.03   -5.144073      6.415213 
1 1 1 20  7  24 o 126.857 2.5009 123.659 89.400  89.400  158.444  8.9721  164.314  8.9721  0.00   0.10   0.03  -0.00  -2.313660      5.001742 
1 1 1 20  7  25 o 31.029  8.8140 17.236  0.0000  0.0000  10.070   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  7  26 o 246.504 3.3827 240.270 44.100  44.100  631.437  23.576  591.779  23.576  0.24   0.23   -0.00 -0.04  8.044235       6.765480 
1 1 1 20  7  27 o 26.069  9.5366 15.279  0.0000  0.0000  5.7269   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  7  28 o 91.850  4.9361 89.053  0.0000  0.0000  85.092   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  7  29 o 100.190 4.5966 97.482  0.0000  0.0000  101.223  9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  7  30 o 64.523  7.0266 57.196  0.0000  0.0000  42.522   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  7  31 o 162.547 7.8245 158.430 0.0000  0.0000  272.170  25.437  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  7  32 o 161.941 7.6475 157.839 0.0000  0.0000  270.071  24.769  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  7  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  7  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  7  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  7  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  7  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  8  0  o 202.991 2.4608 197.997 28.000  28.000  404.700  14.126  420.688  14.126  0.46   0.24   -0.14 -0.21  -3.938004      4.921523 
1 1 1 20  8  1  o 243.402 3.3900 237.230 307.200 307.200 600.083  23.337  588.152  23.337  0.04   -0.05  0.00  0.01   2.450912       6.779911 
1 1 1 20  8  2  f 193.239 3.0824 188.391 175.100 175.100 369.814  16.847  378.786  16.847  -0.13  0.01   -0.05 0.01   -2.321503      6.164900 
1 1 1 20  8  3  o 61.776  2.6862 54.717  61.000  61.000  42.045   4.6770  34.600   4.6770  0.65   1.18   0.41  -0.66  6.025726       5.372497 
1 1 1 20  8  4  o 88.189  2.0684 16.350  279.800 279.800 73.925   5.1542  81.895   5.1542  0.02   -0.13  0.01  0.00   -4.518646      4.136734 
1 1 1 20  8  5  o 76.620  1.9858 67.842  272.500 272.500 54.596   4.2952  63.091   4.2952  0.06   -1.37  0.75  0.07   -5.543495      3.971678 
1 1 1 20  8  6  o 77.523  1.9427 73.416  154.300 154.300 65.573   4.2474  54.978   4.2474  -0.77  0.37   -0.12 0.15   6.833267       3.885495 
1 1 1 20  8  7  o 117.560 1.8228 110.477 258.700 258.700 138.782  6.0610  137.875  6.0610  -0.01  -0.04  0.14  -0.06  0.3856583      3.645591 
1 1 1 20  8  8  o 136.775 2.0849 131.928 236.400 236.400 186.649  8.0654  187.937  8.0654  -0.02  -0.03  0.03  -0.06  -0.4710388     4.169713 
1 1 1 20  8  9  o 129.162 1.9390 122.777 104.300 104.300 152.669  7.0632  181.972  7.0632  -1.06  4.16   1.52  0.83   -11.34335      3.877987 
1 1 1 20  8  10 f 125.646 2.0422 119.228 20.600  20.600  163.885  7.2541  152.335  7.2541  0.68   0.26   -0.24 -0.21  4.595940       4.084468 
1 1 1 20  8  11 o 178.924 2.3218 174.042 279.700 279.700 335.834  11.740  305.816  11.740  0.25   -1.48  0.42  0.15   8.388611       4.643520 
1 1 1 20  8  12 o 90.436  2.1083 83.800  35.800  35.800  82.181   5.3928  81.608   5.3928  0.01   0.01   -0.00 -0.01  0.3166275      4.216608 
1 1 1 20  8  13 o 187.011 2.5387 182.185 121.800 121.800 371.484  13.410  329.917  13.410  -0.76  1.23   0.11  0.23   11.11368       5.077341 
1 1 1 20  8  14 o 127.825 2.2979 122.062 21.100  21.100  157.919  8.3040  169.468  8.3040  0.30   0.11   -0.05 -0.05  -4.517609      4.595800 
1 1 1 20  8  15 o 261.405 3.1650 254.639 102.200 102.200 714.859  23.385  656.445  23.385  -0.37  1.73   0.42  0.19   11.17311       6.329967 
1 1 1 20  8  16 o 194.749 2.6622 189.838 207.700 207.700 398.926  14.651  361.653  14.651  -0.44  -0.23  -0.02 -0.03  9.569366       5.324496 
1 1 1 20  8  17 o 170.992 2.4773 166.718 277.300 277.300 286.535  11.979  299.421  11.979  0.03   -0.27  0.07  0.02   -3.767883      4.954512 
1 1 1 20  8  18 o 233.941 2.9964 228.036 189.300 189.300 578.750  19.805  519.763  19.805  -0.57  -0.09  -0.03 -0.01  12.60721       5.992892 
1 1 1 20  8  19 o 65.967  2.8197 55.540  54.000  54.000  40.375   5.2496  47.008   5.2496  0.14   0.20   0.01  -0.04  -5.028042      5.639466 
1 1 1 20  8  20 o 103.274 2.2995 99.052  238.700 238.700 119.931  6.6814  94.541   6.6814  -0.28  -0.47  0.01  -0.03  12.29216       4.599051 
1 1 1 20  8  21 o 59.797  2.9676 41.909  114.000 114.000 33.550   5.0110  38.275   5.0110  -0.07  0.16   0.03  0.03   -3.950596      5.935295 
1 1 1 20  8  22 o 92.244  2.5410 88.324  141.700 141.700 74.402   6.5859  96.975   6.5859  -0.99  0.78   -0.04 0.17   -12.23572      5.081944 
1 1 1 20  8  23 o 101.024 2.6403 97.146  3.1000  3.1000  106.186  7.5404  98.646   7.5404  0.37   0.02   -0.17 -0.02  3.731995       5.280539 
1 1 1 20  8  24 o 83.311  2.7844 76.810  358.600 358.600 76.549   6.5382  63.139   6.5382  0.69   -0.02  -0.13 0.01   8.048416       5.568781 
1 1 1 20  8  25 o 182.998 2.8768 178.367 42.300  42.300  338.030  14.890  334.832  14.890  0.02   0.02   -0.00 -0.02  0.8736420      5.753544 
1 1 1 20  8  26 o 250.650 3.2864 244.269 114.500 114.500 653.486  23.289  611.918  23.289  -0.29  0.64   0.10  0.11   8.291992       6.572831 
1 1 1 20  8  27 o 71.921  5.8062 62.672  0.0000  0.0000  52.353   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  8  28 o 103.998 4.6348 99.672  0.0000  0.0000  109.097  9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  8  29 o 27.899  10.183 20.323  0.0000  0.0000  6.8245   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  8  30 o 107.052 5.3942 103.549 0.0000  0.0000  116.256  11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  8  31 o 52.205  17.606 46.076  0.0000  0.0000  31.402   21.810  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  8  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  8  33 o 37.927  16.300 33.670  0.0000  0.0000  6.1564   22.287  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  8  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  8  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  8  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  9  0  o 63.963  2.4832 55.758  103.800 103.800 43.524   4.4861  38.513   4.4861  -0.08  0.32   0.09  0.05   3.917137       4.966307 
1 1 1 20  9  1  o 136.752 2.4587 131.123 317.000 317.000 176.245  9.4971  198.723  9.4971  0.96   -0.90  -0.03 0.37   -8.218582      4.917352 
1 1 1 20  9  2  o 192.043 2.7460 186.878 66.000  66.000  395.012  14.890  344.950  14.890  0.94   2.12   0.34  -0.37  13.03419       5.491977 
1 1 1 20  9  3  o 199.354 3.5384 194.288 113.500 113.500 406.227  19.949  391.385  19.949  -0.09  0.21   0.05  0.06   3.722580       7.076705 
1 1 1 20  9  4  o 111.905 2.0310 105.753 249.200 249.200 111.054  6.3950  140.547  6.3950  -0.50  -1.30  0.10  -0.09  -13.17797      4.061998 
1 1 1 20  9  5  o 225.384 2.5530 219.342 315.000 315.000 515.802  16.274  502.057  16.274  0.42   -0.42  -0.00 0.57   3.049133       5.106040 
1 1 1 20  9  6  o 242.862 2.7799 236.588 249.700 249.700 608.100  19.090  574.407  19.090  -0.33  -0.88  0.23  -0.19  6.936691       5.559758 
1 1 1 20  9  7  o 112.402 2.1168 105.764 128.000 128.000 109.622  6.6814  144.604  6.6814  -3.70  4.74   0.46  1.86   -15.56097      4.233500 
1 1 1 20  9  8  o 243.936 2.8391 237.687 76.200  76.200  564.767  19.567  629.051  19.567  0.35   1.43   0.18  -0.10  -13.17647      5.678139 
1 1 1 20  9  9  o 83.344  2.2883 74.833  152.400 152.400 67.720   5.3928  71.443   5.3928  -0.11  0.06   -0.03 0.04   -2.233208      4.576631 
1 1 1 20  9  10 o 106.775 2.1341 100.434 253.700 253.700 98.312   6.3950  131.193  6.3950  -0.57  -1.97  0.19  -0.12  -15.39768      4.268209 
1 1 1 20  9  11 o 264.906 3.0892 258.720 127.700 127.700 708.464  23.146  698.967  23.146  -0.28  0.36   0.29  1.11   1.792511       6.178445 
1 1 1 20  9  12 o 181.522 2.4103 176.771 87.500  87.500  348.768  12.361  311.877  12.361  0.06   1.34   0.25  -0.02  10.16147       4.820619 
1 1 1 20  9  13 o 47.073  3.7381 42.986  145.300 145.300 37.082   4.2474  11.549   4.2474  -4.11  2.84   -0.26 0.69   27.53379       7.476184 
1 1 1 20  9  14 o 179.253 2.5811 174.612 235.400 235.400 336.598  13.076  307.629  13.076  -0.49  -0.71  0.06  -0.16  8.080338       5.162237 
1 1 1 20  9  15 o 50.287  3.3617 43.575  63.500  63.500  19.615   4.6770  31.880   4.6770  0.26   0.52   0.03  -0.04  -12.19507      6.723480 
1 1 1 20  9  16 o 162.902 2.4859 158.978 256.900 256.900 266.300  11.454  265.489  11.454  -0.01  -0.04  0.29  -0.14  0.2490234      4.971721 
1 1 1 20  9  17 o 168.048 2.5252 163.930 154.300 154.300 262.816  11.979  303.907  11.979  -1.76  0.85   -0.27 0.33   -12.22578      5.050385 
1 1 1 20  9  18 o 238.770 3.0740 232.739 3.7000  3.7000  572.116  20.760  572.021  20.760  0.00   0.00   -0.05 -0.01  0.1997375E-01  6.147981 
1 1 1 20  9  19 o 91.534  2.5088 85.208  352.700 352.700 87.717   6.4905  80.320   6.4905  0.53   -0.07  -0.28 0.07   4.040695       5.017600 
1 1 1 20  9  20 o 108.859 2.1735 104.155 216.900 216.900 111.054  6.6814  126.660  6.6814  -0.67  -0.51  -0.06 -0.20  -7.167870      4.347023 
1 1 1 20  9  21 o 131.215 2.3282 126.086 103.500 103.500 167.846  8.6381  177.390  8.6381  -0.02  0.10   0.01  0.01   -3.637070      4.656301 
1 1 1 20  9  22 o 128.275 2.5928 123.927 291.500 291.500 158.635  9.4016  171.663  9.4016  0.07   -0.17  0.02  0.02   -5.078438      5.185644 
1 1 1 20  9  23 o 94.096  2.6720 90.809  193.200 193.200 90.008   7.1109  87.765   7.1109  -0.08  -0.02  -0.07 -0.04  1.191895       5.343959 
1 1 1 20  9  24 o 184.041 2.8114 179.253 161.900 161.900 366.187  14.604  315.313  14.604  -1.56  0.51   -0.21 0.15   13.82132       5.622734 
1 1 1 20  9  25 o 147.267 2.5714 143.506 153.200 153.200 233.705  10.690  202.541  10.690  -0.58  0.30   -0.04 0.05   10.58072       5.142873 
1 1 1 20  9  26 o 108.267 3.8185 105.495 162.600 162.600 120.121  11.692  116.876  11.692  -0.10  0.03   -0.10 0.07   1.498711       7.636989 
1 1 1 20  9  27 f 97.334  4.6334 94.727  0.0000  0.0000  95.591   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  9  28 o 163.255 4.6772 159.122 0.0000  0.0000  269.116  15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  9  29 o 114.423 5.0259 111.527 0.0000  0.0000  132.577  11.502  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  9  30 o 30.773  14.020 25.845  0.0000  0.0000  -7.8745  19.137  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  9  31 o 121.862 9.5164 118.778 0.0000  0.0000  156.774  23.194  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  9  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  9  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  9  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  9  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  10 0  o 218.281 4.1322 212.702 125.700 125.700 504.491  25.485  453.951  25.485  -0.45  0.63   0.04  0.11   11.57678       8.264301 
1 1 1 20  10 1  o 212.226 3.3007 207.153 153.700 153.700 437.821  19.805  466.121  19.805  -0.96  0.47   -0.30 0.39   -6.667511      6.601348 
1 1 1 20  10 2  o 176.680 2.6892 172.274 323.400 323.400 336.598  13.410  289.924  13.410  2.05   -1.53  -0.17 0.56   13.20869       5.378402 
1 1 1 20  10 3  o 361.687 3.8863 352.750 160.600 160.600 1297.14  39.754  1331.03  39.754  -0.73  0.26   -0.49 0.40   -4.684204      7.772517 
1 1 1 20  10 4  o 291.974 3.2197 284.722 294.800 294.800 877.598  26.582  832.881  26.582  0.58   -1.27  0.40  0.47   7.657776       6.439397 
1 1 1 20  10 5  o 180.713 2.3441 176.137 358.700 358.700 335.309  11.979  318.988  11.979  0.10   -0.00  -0.01 0.00   4.515900       4.688227 
1 1 1 20  10 6  o 108.996 2.0435 101.967 195.400 195.400 120.551  6.2996  117.354  6.2996  -0.10  -0.03  -0.05 -0.03  1.466805       4.087087 
1 1 1 20  10 7  o 131.391 2.2028 125.145 343.800 343.800 157.490  8.1608  188.987  8.1608  1.94   -0.56  -0.32 0.20   -11.98630      4.405635 
1 1 1 20  10 8  o 87.707  2.3344 82.950  101.900 101.900 83.899   5.7746  70.488   5.7746  -0.39  1.87   0.79  0.35   7.645035       4.668862 
1 1 1 20  10 9  o 88.247  2.0091 16.394  176.800 176.800 81.417   5.0110  74.593   5.0110  -0.77  0.04   -0.49 0.05   3.866730       4.018138 
1 1 1 20  10 10 o 37.147  4.2448 23.685  93.200  93.200  21.189   4.1043  8.3994   4.1043  -0.11  1.92   0.31  0.04   17.63507       8.489600 
1 1 1 20  10 11 o 157.632 2.2389 153.671 194.900 194.900 260.239  9.9743  237.714  9.9743  -1.17  -0.31  -0.33 -0.19  7.145065       4.477756 
1 1 1 20  10 12 o 206.387 2.6008 201.136 82.000  82.000  413.100  15.176  440.875  15.176  0.06   0.45   0.07  -0.02  -6.728958      5.201636 
1 1 1 20  10 13 o 60.238  2.6050 53.870  254.100 254.100 36.557   4.4383  36.175   4.4383  -0.00  -0.01  0.02  -0.01  0.3169022      5.210021 
1 1 1 20  10 14 o 79.795  2.4190 64.388  290.200 290.200 75.834   5.3928  52.783   5.3928  0.99   -2.70  0.49  0.42   14.44378       4.838055 
1 1 1 20  10 15 o 85.049  2.2423 75.273  184.800 184.800 70.823   5.3928  74.115   5.3928  -0.40  -0.03  -0.64 -0.11  -1.935928      4.484538 
1 1 1 20  10 16 o 195.284 2.6443 190.438 152.900 152.900 374.729  14.604  390.001  14.604  -0.44  0.22   -0.16 0.22   -3.910126      5.288622 
1 1 1 20  10 17 o 239.029 3.0887 232.913 192.300 192.300 519.095  20.808  630.340  20.808  -3.67  -0.80  -0.47 -0.21  -23.27013      6.177354 
1 1 1 20  10 18 o 260.125 3.2693 253.576 103.100 103.100 685.413  24.053  673.816  24.053  -0.04  0.15   0.09  0.05   2.229095       6.538584 
1 1 1 20  10 19 o 288.444 3.5800 281.137 337.500 337.500 835.983  29.207  837.414  29.207  0.01   -0.00  -0.01 0.01   -0.2481384     7.159995 
1 1 1 20  10 20 o 219.269 3.0011 213.520 340.300 340.300 428.228  18.517  540.809  18.517  3.76   -1.35  -0.36 0.30   -25.67192      6.002206 
1 1 1 20  10 21 o 132.277 2.4262 128.865 3.2000  3.2000  166.223  9.0676  185.074  9.0676  1.14   0.06   -0.41 -0.05  -7.125595      4.852499 
1 1 1 20  10 22 o 151.587 2.6066 147.825 22.900  22.900  220.485  11.167  241.102  11.167  0.66   0.28   -0.13 -0.14  -6.800339      5.213211 
1 1 1 20  10 23 o 128.613 2.5456 125.296 356.500 356.500 162.548  9.2585  169.707  9.2585  0.14   -0.01  -0.04 0.00   -2.782997      5.091142 
1 1 1 20  10 24 o 161.417 2.6894 157.319 145.000 145.000 248.070  12.265  276.132  12.265  -0.55  0.39   -0.04 0.10   -8.692352      5.378736 
1 1 1 20  10 25 o 48.897  6.6857 42.402  0.0000  0.0000  24.339   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  10 26 o 24.501  9.4056 12.975  0.0000  0.0000  4.3906   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  10 27 o 102.032 4.6540 99.448  0.0000  0.0000  105.184  9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  10 28 o 41.968  8.9115 37.867  0.0000  0.0000  18.946   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  10 29 o 63.141  5.8199 59.056  0.0000  0.0000  40.661   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  10 30 o 43.463  15.534 37.492  0.0000  0.0000  20.474   17.133  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  10 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  10 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  10 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  10 34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  11 0  o 226.951 3.3013 221.652 140.700 140.700 508.118  21.189  525.394  21.189  -0.67  0.55   -0.20 0.99   -3.806137      6.602658 
1 1 1 20  11 1  f 54.180  3.2080 48.994  316.600 316.600 29.923   4.9156  28.969   4.9156  0.09   -0.08  -0.02 0.35   0.8808403      6.415970 
1 1 1 20  11 2  o 284.413 3.2811 277.228 6.4000  6.4000  825.197  26.391  797.851  26.391  0.76   0.09   -0.47 -0.11  4.807434       6.562139 
1 1 1 20  11 3  o 208.210 2.7097 202.822 325.800 325.800 411.238  15.940  458.294  15.940  1.09   -0.74  -0.08 0.20   -11.30011      5.419349 
1 1 1 20  11 4  o 220.467 2.7212 215.140 111.700 111.700 519.190  16.942  456.051  16.942  -1.13  2.84   0.52  0.49   14.31938       5.442457 
1 1 1 20  11 5  o 214.412 2.6218 208.922 157.000 157.000 477.241  15.892  444.359  15.892  -1.26  0.54   -0.34 0.35   7.667923       5.243560 
1 1 1 20  11 6  o 300.175 3.2623 292.299 336.900 336.900 866.860  27.680  941.739  27.680  2.44   -1.04  -0.59 0.62   -12.47260      6.524649 
1 1 1 20  11 7  o 147.160 2.6831 140.270 61.200  61.200  214.806  11.167  219.292  11.167  0.07   0.14   0.09  -0.14  -1.524216      5.366196 
1 1 1 20  11 8  f 204.612 2.4927 199.492 204.500 204.500 440.541  14.413  398.973  14.413  -1.12  -0.51  -0.14 -0.16  10.15767       4.985393 
1 1 1 20  11 9  o 267.535 3.1366 260.767 118.900 118.900 687.990  23.719  748.695  23.719  -0.49  0.89   0.08  0.12   -11.34525      6.273228 
1 1 1 20  11 10 o 151.033 2.1789 146.652 158.900 158.900 223.349  9.3062  233.609  9.3062  -0.55  0.21   -0.29 0.26   -3.396835      4.357805 
1 1 1 20  11 11 o 181.271 2.4299 176.729 28.700  28.700  337.075  12.456  321.469  12.456  0.30   0.16   -0.05 -0.08  4.304535       4.859883 
1 1 1 20  11 12 o 163.254 2.3911 159.407 168.300 168.300 250.504  11.024  284.149  11.024  -2.10  0.44   -0.64 0.28   -10.30464      4.782113 
1 1 1 20  11 13 o 147.892 2.2938 144.110 46.700  46.700  224.733  9.5925  213.613  9.5925  0.28   0.30   0.01  -0.19  3.759399       4.587539 
1 1 1 20  11 14 o 107.123 2.2061 100.034 131.700 131.700 111.149  6.6814  118.833  6.6814  -0.21  0.24   0.01  0.12   -3.586342      4.412153 
1 1 1 20  11 15 o 56.360  2.8860 49.259  227.500 227.500 22.812   4.4383  42.427   4.4383  -0.64  -0.70  0.00  -0.05  -17.40125      5.772001 
1 1 1 20  11 16 o 132.417 2.2173 128.535 182.900 182.900 178.249  8.3040  173.191  8.3040  -0.28  -0.01  -0.33 -0.03  1.910156       4.434669 
1 1 1 20  11 17 o 148.875 2.4032 145.082 334.000 334.000 217.335  10.118  227.167  10.118  0.17   -0.08  -0.03 0.04   -3.301819      4.806379 
1 1 1 20  11 18 o 220.793 3.6493 215.109 340.200 340.200 446.650  22.717  536.944  22.717  2.28   -0.82  -0.26 0.21   -20.44762      7.298622 
1 1 1 20  11 19 o 83.889  2.4665 79.797  18.000  18.000  57.937   5.7746  84.519   5.7746  1.70   0.55   -0.17 -0.12  -15.84370      4.933097 
1 1 1 20  11 20 f 207.289 2.8815 202.041 277.100 277.100 430.805  16.894  432.714  16.894  0.00   -0.01  0.01  0.00   -0.4604492     5.763012 
1 1 1 20  11 21 o 77.510  2.2567 73.816  69.400  69.400  48.440   4.8679  73.400   4.8679  0.60   1.59   0.13  -0.11  -16.10092      4.513411 
1 1 1 20  11 22 o 26.823  8.5003 16.539  0.0000  0.0000  7.3018   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  11 23 f 87.147  2.6150 84.500  336.200 336.200 79.079   6.4428  73.686   6.4428  0.22   -0.10  -0.07 0.07   3.094086       5.230083 
1 1 1 20  11 24 o 33.645  8.9790 11.911  0.0000  0.0000  12.122   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  11 25 o 67.425  4.6362 64.175  0.0000  0.0000  45.911   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  11 26 o 93.164  4.2518 90.804  0.0000  0.0000  87.574   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  11 27 o 49.831  7.4224 47.039  0.0000  0.0000  25.580   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  11 28 o 49.939  7.9797 33.029  0.0000  0.0000  25.914   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  11 29 o 125.862 8.6453 122.675 0.0000  0.0000  166.271  21.762  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  11 30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  11 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  11 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  11 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  12 0  o 128.153 2.1956 123.794 286.100 286.100 146.895  7.9222  183.070  7.9222  0.92   -3.19  0.62  0.39   -14.11393      4.391147 
1 1 1 20  12 1  o 57.608  2.7237 45.362  67.300  67.300  41.711   4.3429  25.771   4.3429  0.07   0.18   0.00  -0.00  13.83470       5.447478 
1 1 1 20  12 2  o 71.038  2.4526 64.995  132.800 132.800 60.085   4.8679  41.854   4.8679  -1.61  1.74   0.04  0.49   12.83162       4.905174 
1 1 1 20  12 3  f 87.765  2.3268 83.363  151.700 151.700 79.079   5.7746  75.261   5.7746  -0.24  0.13   -0.11 0.17   2.175087       4.653582 
1 1 1 20  12 4  o 162.882 2.3329 158.790 214.800 214.800 278.947  10.738  252.890  10.738  -1.13  -0.78  -0.16 -0.44  7.998840       4.665792 
1 1 1 20  12 5  o 99.613  2.2528 95.589  191.100 191.100 113.965  6.2996  85.808   6.2996  -1.45  -0.28  -0.15 -0.06  14.13329       4.505692 
1 1 1 20  12 6  o 80.069  2.1664 73.895  272.800 272.800 73.829   4.8679  55.264   4.8679  0.09   -1.89  0.40  0.04   11.59285       4.332843 
1 1 1 20  12 7  o 114.816 2.1616 108.504 132.200 132.200 126.707  7.0154  137.493  7.0154  -0.28  0.31   0.01  0.12   -4.696945      4.323257 
1 1 1 20  12 8  o 81.502  2.1825 77.455  3.4000  3.4000  73.591   5.0110  59.846   5.0110  1.99   0.12   -0.83 -0.10  8.431999       4.365016 
1 1 1 20  12 9  o 91.603  2.0859 84.944  178.600 178.600 77.838   5.3928  90.485   5.3928  -0.95  0.02   -0.28 0.01   -6.903114      4.171743 
1 1 1 20  12 10 o 167.252 2.4559 163.273 210.600 210.600 261.289  11.597  300.089  11.597  -2.11  -1.25  -0.35 -0.64  -11.59914      4.911790 
1 1 1 20  12 11 o 229.452 2.7355 223.671 300.400 300.400 527.733  17.753  528.305  17.753  0.00   -0.01  0.03  0.06   -0.1248169     5.471083 
1 1 1 20  12 12 o 130.447 2.2984 126.795 0.7000  0.7000  153.671  8.4472  188.271  8.4472  0.85   0.01   -0.06 -0.00  -13.26211      4.596712 
1 1 1 20  12 13 o 116.360 2.2766 112.434 339.900 339.900 134.773  7.4927  136.634  7.4927  0.13   -0.05  -0.35 0.29   -0.7997742     4.553301 
1 1 1 20  12 14 o 38.968  3.9075 23.523  30.900  30.900  14.031   4.2952  16.608   4.2952  0.34   0.21   -0.18 -0.33  -3.306683      7.815003 
1 1 1 20  12 15 o 168.660 2.9325 164.393 350.900 350.900 276.179  13.983  295.364  13.983  0.17   -0.03  -0.02 0.01   -5.687500      5.864928 
1 1 1 20  12 16 o 86.807  2.4898 82.101  25.600  25.600  72.302   6.1087  78.983   6.1087  0.24   0.12   -0.05 -0.06  -3.848404      4.979632 
1 1 1 20  12 17 o 160.566 2.8900 156.448 332.700 332.700 262.721  13.124  255.372  13.124  0.21   -0.11  -0.12 0.16   2.288620       5.780079 
1 1 1 20  12 18 o 183.861 2.5983 179.224 259.000 259.000 327.673  13.506  351.440  13.506  -0.09  -0.45  0.08  -0.03  -6.463196      5.196609 
1 1 1 20  12 19 o 18.230  7.3616 9.5689  0.0000  0.0000  1.5272   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  12 20 o 28.883  7.0024 8.9165  0.0000  0.0000  8.8290   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  12 21 o 119.642 2.4169 116.279 31.200  31.200  155.008  8.1608  133.055  8.1608  0.05   0.03   -0.00 -0.00  9.174469       4.833839 
1 1 1 20  12 22 o 25.775  8.7935 10.885  0.0000  0.0000  6.3950   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  12 23 o 42.144  6.2848 32.404  0.0000  0.0000  18.087   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  12 24 f 18.290  7.8866 6.7931  0.0000  0.0000  -0.2863  5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  12 25 o 48.390  6.5585 43.373  0.0000  0.0000  23.957   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  12 26 o 72.452  5.7307 67.124  0.0000  0.0000  53.546   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  12 27 o 39.940  8.3377 35.921  0.0000  0.0000  17.228   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  12 28 o 81.481  11.714 78.737  0.0000  0.0000  72.588   19.090  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  12 29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  12 30 o 134.526 10.252 131.121 0.0000  0.0000  196.098  27.585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  12 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  13 0  o 125.169 2.5523 121.189 239.000 239.000 167.989  9.0199  146.465  9.0199  -0.41  -0.68  0.07  -0.13  8.597816       5.104544 
1 1 1 20  13 1  o 143.432 2.3165 139.668 237.900 237.900 229.696  9.3539  183.833  9.3539  -1.24  -1.97  0.15  -0.30  15.98770       4.632959 
1 1 1 20  13 2  o 164.515 2.3597 160.461 322.000 322.000 279.186  10.977  263.341  10.977  0.48   -0.37  -0.06 0.24   4.815506       4.719381 
1 1 1 20  13 3  o 45.359  3.2638 35.312  36.200  36.200  16.178   4.1043  25.676   4.1043  0.60   0.44   -0.03 -0.10  -10.46883      6.527602 
1 1 1 20  13 4  o 79.265  2.4360 70.787  10.700  10.700  75.022   5.3928  51.972   5.3928  1.72   0.32   -0.22 -0.09  14.54032       4.872011 
1 1 1 20  13 5  o 46.002  3.0077 22.161  180.100 180.100 21.142   3.9134  21.333   3.9134  -0.01  -0.00  -0.03 -0.00  -0.2074890     6.015410 
1 1 1 20  13 6  o 52.585  2.9548 46.311  217.700 217.700 23.051   4.3429  32.882   4.3429  -0.48  -0.37  -0.02 -0.08  -9.347858      5.909552 
1 1 1 20  13 7  o 128.189 2.2222 124.697 354.400 354.400 183.976  8.0176  146.417  8.0176  1.50   -0.15  -0.16 0.03   14.64983       4.444371 
1 1 1 20  13 8  o 160.932 2.4229 156.843 308.300 308.300 251.363  11.024  268.066  11.024  0.16   -0.20  0.01  0.04   -5.189606      4.845771 
1 1 1 20  13 9  o 82.817  2.2093 74.533  159.600 159.600 82.276   5.1065  56.410   5.1065  -0.85  0.31   -0.04 0.03   15.61663       4.418619 
1 1 1 20  13 10 o 49.800  2.7946 40.608  343.200 343.200 18.326   3.8179  32.452   3.8179  1.13   -0.34  -0.11 0.07   -14.18317      5.589119 
1 1 1 20  13 11 o 85.747  2.3729 81.856  164.500 164.500 82.372   5.7269  65.573   5.7269  -1.49  0.41   -0.34 0.20   9.795555       4.745797 
1 1 1 20  13 12 o 137.497 2.2117 134.003 47.400  47.400  178.727  8.5903  200.680  8.5903  0.37   0.40   0.01  -0.07  -7.983124      4.423351 
1 1 1 20  13 13 o 62.271  2.5276 55.420  214.000 214.000 42.474   4.4383  35.507   4.4383  -0.02  -0.02  -0.00 -0.00  5.594700       5.055188 
1 1 1 20  13 14 o 126.738 2.2396 123.617 287.500 287.500 170.852  8.0176  151.619  8.0176  0.24   -0.76  0.14  0.10   7.587608       4.479278 
1 1 1 20  13 15 o 45.189  3.0634 31.758  355.100 355.100 24.482   3.8657  16.942   3.8657  1.12   -0.10  -0.35 0.06   8.343132       6.126770 
1 1 1 20  13 16 o 164.954 2.5177 160.775 143.000 143.000 263.055  11.740  283.720  11.740  -0.04  0.03   -0.00 0.00   -6.263733      5.035360 
1 1 1 20  13 17 o 142.264 2.4850 138.610 201.300 201.300 187.126  9.9743  220.151  9.9743  -1.05  -0.41  -0.11 -0.11  -11.60699      4.970029 
1 1 1 20  13 18 o 117.476 2.1874 114.518 117.000 117.000 148.661  7.2541  128.760  7.2541  -0.41  0.81   0.10  0.14   8.470184       4.374843 
1 1 1 20  13 19 o 80.893  2.3632 77.950  167.900 167.900 77.695   5.3451  54.787   5.3451  -1.23  0.27   -0.12 0.05   14.15923       4.726370 
1 1 1 20  13 20 o 76.749  2.6849 73.591  84.000  84.000  75.738   5.6792  44.813   5.6792  0.08   0.74   0.02  -0.00  20.14690       5.369711 
1 1 1 20  13 21 o 105.833 2.4515 102.999 208.600 208.600 125.944  7.3018  100.125  7.3018  -1.61  -0.87  -0.17 -0.26  12.19781       4.902935 
1 1 1 20  13 22 o 65.292  4.4587 62.066  0.0000  0.0000  43.047   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  13 23 o 63.404  5.1560 59.799  0.0000  0.0000  40.804   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  13 24 o 29.913  8.9125 20.162  0.0000  0.0000  9.5448   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  13 25 o 34.050  9.8262 19.788  0.0000  0.0000  12.647   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  13 26 o 93.283  4.8091 90.186  0.0000  0.0000  88.385   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  13 27 o 28.508  12.901 14.061  0.0000  0.0000  -4.6292  15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  13 28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  13 29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  13 30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  14 0  o 34.548  5.6637 24.837  0.0000  0.0000  12.026   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  14 1  o 212.592 3.0777 207.083 309.500 309.500 487.549  18.469  421.642  18.469  1.24   -1.51  0.06  0.31   15.50079       6.155342 
1 1 1 20  14 2  o 121.590 2.4605 118.399 229.900 229.900 138.400  8.4472  158.492  8.4472  -0.70  -0.83  0.05  -0.28  -8.262093      4.920942 
1 1 1 20  14 3  o 139.539 2.2155 136.009 76.800  76.800  206.264  8.7335  184.406  8.7335  0.14   0.60   0.08  -0.04  7.832108       4.430904 
1 1 1 20  14 4  o 42.219  3.4029 21.721  186.700 186.700 21.476   4.0088  14.699   4.0088  -0.29  -0.03  -0.03 -0.01  8.025715       6.805869 
1 1 1 20  14 5  o 93.790  2.0335 90.133  142.200 142.200 90.580   5.3928  85.760   5.3928  -0.31  0.24   -0.08 0.32   2.569656       4.066945 
1 1 1 20  14 6  o 35.842  3.9640 30.232  215.100 215.100 14.556   3.9134  11.788   3.9134  -0.31  -0.22  -0.07 -0.19  4.351982       7.927949 
1 1 1 20  14 7  o 53.535  2.9508 38.678  349.100 349.100 25.103   4.4383  32.739   4.4383  0.48   -0.09  -0.08 0.03   -7.131687      5.901507 
1 1 1 20  14 8  o 52.528  2.4790 47.800  77.600  77.600  25.580   3.6748  29.875   3.6748  0.01   0.03   0.00  -0.00  -4.088459      4.958038 
1 1 1 20  14 9  o 39.694  3.6524 34.968  2.1000  2.1000  18.660   4.0565  13.315   4.0565  0.16   0.01   -0.01 -0.00  6.732944       7.304872 
1 1 1 20  14 10 o 24.775  5.7010 15.901  0.0000  0.0000  6.4428   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  14 11 f 87.077  2.0950 83.766  200.000 200.000 71.968   5.1542  80.224   5.1542  -0.30  -0.11  -0.05 -0.04  -4.740768      4.190093 
1 1 1 20  14 12 o 49.243  3.2537 28.322  141.800 141.800 16.131   4.2952  34.409   4.2952  -0.75  0.59   -0.01 0.05   -18.55930      6.507306 
1 1 1 20  14 13 o 56.793  2.9116 48.687  0.0000  0.0000  32.452   4.6770  32.452   4.6770  0.00   -0.00  0.02  -0.01  0.000000       5.823140 
1 1 1 20  14 14 f 90.108  2.2287 86.383  241.800 241.800 83.231   5.6792  79.795   5.6792  -0.06  -0.12  0.04  -0.06  1.906685       4.457397 
1 1 1 20  14 15 o 82.816  2.3440 79.479  98.700  98.700  71.157   5.4883  66.671   5.4883  -0.01  0.05   0.01  0.00   2.708458       4.687916 
1 1 1 20  14 16 o 87.435  2.1790 82.707  332.700 332.700 65.907   5.3451  88.433   5.3451  1.01   -0.52  -0.06 0.08   -12.88147      4.358074 
1 1 1 20  14 17 o 58.660  2.6518 51.797  76.500  76.500  32.118   4.3906  37.225   4.3906  0.07   0.28   0.06  -0.03  -4.352615      5.303547 
1 1 1 20  14 18 o 52.005  3.0596 48.587  120.900 120.900 32.739   4.4383  22.335   4.4383  -0.42  0.69   0.05  0.10   10.00272       6.119193 
1 1 1 20  14 19 o 53.362  2.7640 49.359  79.600  79.600  25.580   4.1520  31.975   4.1520  0.13   0.72   0.22  -0.08  -5.992088      5.527925 
1 1 1 20  14 20 o 56.679  2.9028 51.700  234.700 234.700 28.730   4.6292  36.318   4.6292  -0.13  -0.18  0.01  -0.02  -6.693962      5.805581 
1 1 1 20  14 21 o 80.078  4.2016 76.538  0.0000  0.0000  64.809   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  14 22 o 40.801  6.1408 23.201  0.0000  0.0000  17.038   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  14 23 o 50.768  6.5803 45.515  0.0000  0.0000  26.535   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  14 24 o 37.654  9.2445 30.432  0.0000  0.0000  15.558   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  14 25 o 69.359  5.5734 64.542  0.0000  0.0000  49.204   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  14 26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  14 27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  14 28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  15 0  o 109.404 2.2212 102.249 241.100 241.100 122.651  6.8723  117.497  6.8723  -0.00  -0.01  0.00  -0.00  2.355583       4.442492 
1 1 1 20  15 1  o 70.289  2.6938 66.772  3.8000  3.8000  38.895   5.2496  61.660   5.2496  1.59   0.10   -0.17 -0.02  -16.19341      5.387551 
1 1 1 20  15 2  o 148.734 2.4860 144.967 102.600 102.600 231.175  10.452  213.184  10.452  -0.03  0.14   0.01  0.00   6.048370       4.971949 
1 1 1 20  15 3  o 66.787  2.5573 59.694  165.500 165.500 48.297   4.8201  41.424   4.8201  -1.04  0.27   -0.65 0.36   5.144913       5.114679 
1 1 1 20  15 4  o 94.651  2.6208 90.947  319.600 319.600 88.480   7.0154  91.535   7.0154  0.02   -0.02  -0.00 0.01   -1.613472      5.241555 
1 1 1 20  15 5  o 130.247 2.2888 126.949 316.900 316.900 153.528  8.3994  187.842  8.3994  0.53   -0.50  -0.00 0.05   -13.17252      4.577555 
1 1 1 20  15 6  o 74.572  2.2194 71.274  164.300 164.300 53.117   4.6770  58.557   4.6770  -0.22  0.06   -0.05 0.03   -3.647827      4.438743 
1 1 1 20  15 7  o 85.345  2.6116 82.108  180.600 180.600 56.028   6.1564  92.632   6.1564  -3.25  -0.03  -0.39 -0.01  -21.44496      5.223300 
1 1 1 20  15 8  o 63.699  2.5437 56.367  187.100 187.100 39.611   4.5815  41.949   4.5815  -0.17  -0.02  -0.13 -0.03  -1.835556      5.087368 
1 1 1 20  15 9  o 83.161  2.0696 80.006  193.900 193.900 68.627   4.8679  70.154   4.8679  -0.09  -0.02  -0.13 -0.07  -0.9182053     4.139246 
1 1 1 20  15 10 o 189.991 2.6289 185.182 78.900  78.900  366.664  14.126  359.362  14.126  0.01   0.07   0.02  -0.01  1.921616       5.257717 
1 1 1 20  15 11 o 114.785 2.3903 111.819 351.800 351.800 119.501  7.7313  145.940  7.7313  1.07   -0.15  -0.14 0.04   -11.51677      4.780696 
1 1 1 20  15 12 o 108.203 2.1532 105.262 198.600 198.600 122.126  6.5859  113.058  6.5859  -0.40  -0.14  -0.10 -0.08  4.190071       4.306323 
1 1 1 20  15 13 o 23.778  5.7705 12.332  0.0000  0.0000  5.9655   2.7203  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  15 14 o 93.768  2.3534 90.772  50.300  50.300  77.599   6.2041  99.886   6.2041  1.01   1.22   0.04  -0.23  -11.88416      4.706821 
1 1 1 20  15 15 o 28.891  5.4036 17.702  0.0000  0.0000  8.7335   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  15 16 o 18.148  6.1079 9.2003  0.0000  0.0000  3.1498   2.6248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  15 17 o 25.517  5.4877 20.676  0.0000  0.0000  6.8723   2.7203  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  15 18 o 25.460  5.8384 17.487  0.0000  0.0000  6.8723   2.9112  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  15 19 o 48.080  4.3178 43.362  0.0000  0.0000  23.385   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  15 20 o 46.292  4.4330 40.427  0.0000  0.0000  21.714   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  15 21 f 30.762  6.4159 18.188  0.0000  0.0000  10.070   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  15 22 o 69.741  5.6455 65.531  0.0000  0.0000  49.728   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  15 23 o 75.577  4.7360 72.413  0.0000  0.0000  58.128   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  15 24 o 38.302  7.3650 31.801  0.0000  0.0000  15.749   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  15 25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  16 0  o 96.788  2.1830 93.715  287.100 287.100 79.508   5.9178  109.813  5.9178  0.53   -1.72  0.16  0.11   -15.65522      4.366038 
1 1 1 20  16 1  o 104.960 3.1585 101.233 215.900 215.900 120.121  9.3539  102.416  9.3539  -0.29  -0.21  -0.01 -0.03  8.434448       6.316925 
1 1 1 20  16 2  o 138.986 2.3797 135.299 233.200 233.200 171.998  9.3062  217.526  9.3062  -1.49  -2.00  0.11  -0.36  -16.37891      4.759367 
1 1 1 20  16 3  o 101.341 2.2866 97.965  61.400  61.400  111.579  6.5382  95.066   6.5382  0.52   0.96   0.13  -0.20  8.147041       4.573116 
1 1 1 20  16 4  o 105.275 2.4390 102.493 177.200 177.200 105.279  7.2541  117.688  7.2541  -0.62  0.03   -0.16 0.01   -5.893234      4.878083 
1 1 1 20  16 5  o 30.053  5.6855 18.499  0.0000  0.0000  9.4494   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  16 6  o 21.845  6.3099 12.696  0.0000  0.0000  4.9633   2.9112  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  16 7  o 130.725 2.2730 127.418 201.600 201.600 164.982  8.3994  178.536  8.3994  -0.13  -0.05  -0.01 -0.01  -5.184006      4.546023 
1 1 1 20  16 8  o 65.102  2.5164 60.432  194.900 194.900 44.813   4.6292  40.518   4.6292  -0.23  -0.06  -0.06 -0.04  3.298790       5.032895 
1 1 1 20  16 9  o 170.020 2.4932 165.724 66.800  66.800  277.038  11.979  305.005  11.979  0.22   0.51   0.04  -0.05  -8.224426      4.986304 
1 1 1 20  16 10 o 97.144  2.1545 92.862  23.600  23.600  91.917   5.9178  97.739   5.9178  0.26   0.12   -0.08 -0.09  -2.996735      4.309048 
1 1 1 20  16 11 o 73.714  2.3660 70.249  65.300  65.300  49.490   4.9156  60.037   4.9156  0.30   0.65   0.09  -0.10  -7.154068      4.732028 
1 1 1 20  16 12 o 51.826  2.9688 46.541  73.600  73.600  19.471   4.1997  35.984   4.1997  0.43   1.45   0.13  -0.08  -15.93081      5.937607 
1 1 1 20  16 13 o 48.040  3.4770 44.243  0.0000  0.0000  23.242   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  16 14 o 61.745  2.8621 56.969  160.700 160.700 33.455   4.9633  43.906   4.9633  -0.30  0.10   -0.02 0.01   -8.463459      5.724197 
1 1 1 20  16 15 o 64.212  2.7778 60.829  63.900  63.900  47.342   5.0110  36.270   5.0110  0.49   0.99   0.16  -0.20  8.621483       5.555676 
1 1 1 20  16 16 o 103.675 2.3762 100.644 70.700  70.700  109.145  6.9677  107.427  6.9677  0.05   0.15   0.38  -0.30  0.8285751      4.752373 
1 1 1 20  16 17 o 61.676  2.8457 52.696  261.600 261.600 37.654   4.9633  39.277   4.9633  -0.01  -0.10  0.09  -0.03  -1.315445      5.691365 
1 1 1 20  16 18 o 135.192 3.4771 131.769 0.0000  0.0000  184.263  9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  16 19 o 59.707  4.9158 55.968  0.0000  0.0000  36.270   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  16 20 o 34.169  12.190 30.321  0.0000  0.0000  12.074   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  16 21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  16 22 o 114.974 10.045 112.064 0.0000  0.0000  142.981  23.098  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  16 23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 20  17 0  o 147.438 2.2691 143.715 217.600 217.600 205.357  9.4494  232.035  9.4494  -1.29  -0.99  -0.11 -0.41  -9.047134      4.538293 
1 1 1 20  17 1  o 54.033  3.1892 48.226  63.100  63.100  31.212   4.8679  27.823   4.8679  0.10   0.21   0.06  -0.08  3.135502       6.378413 
1 1 1 20  17 2  o 36.599  4.0424 32.858  0.0000  0.0000  13.506   2.9589  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  17 3  o 157.138 2.4227 153.180 143.500 143.500 270.118  10.738  227.644  10.738  -1.60  1.18   -0.09 0.29   13.51503       4.845402 
1 1 1 20  17 4  o 51.855  3.0262 47.289  62.600  62.600  27.012   4.4383  27.298   4.4383  0.01   0.01   0.03  -0.05  -0.2761040     6.052326 
1 1 1 20  17 5  o 70.593  2.3905 67.351  12.300  12.300  49.299   4.7724  51.017   4.7724  0.10   0.02   -0.09 -0.04  -1.216881      4.780900 
1 1 1 20  17 6  o 153.303 2.4464 149.524 62.800  62.800  223.396  10.595  250.313  10.595  0.71   1.38   0.25  -0.35  -8.778824      4.892822 
1 1 1 20  17 7  o 60.218  2.7528 56.720  302.500 302.500 39.611   4.6770  33.693   4.6770  0.29   -0.45  0.08  0.17   4.913654       5.505648 
1 1 1 20  17 8  o 134.864 2.4896 131.441 263.200 263.200 204.832  9.4494  162.882  9.4494  -0.19  -1.57  0.14  -0.03  15.55247       4.979176 
1 1 1 20  17 9  o 77.758  2.6405 73.696  137.500 137.500 53.785   5.7746  68.627   5.7746  -0.49  0.45   -0.01 0.07   -9.543785      5.280990 
1 1 1 20  17 10 o 112.568 2.3417 109.704 240.900 240.900 119.835  7.4450  135.584  7.4450  -0.21  -0.37  0.03  -0.04  -6.995323      4.683415 
1 1 1 20  17 11 o 54.930  3.1814 52.260  304.000 304.000 20.092   4.6770  43.190   4.6770  0.70   -1.04  0.02  0.06   -21.02529      6.362892 
1 1 1 20  17 12 o 22.784  6.4256 16.023  0.0000  0.0000  5.4883   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  17 13 f 60.408  2.7162 56.997  103.100 103.100 39.897   4.6292  33.932   4.6292  -0.10  0.42   0.11  0.05   4.937702       5.432377 
1 1 1 20  17 14 o 104.746 4.1461 102.094 0.0000  0.0000  111.006  8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  17 15 o 98.617  4.4280 95.625  0.0000  0.0000  98.646   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  17 16 o 86.667  4.8458 84.372  0.0000  0.0000  76.502   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  17 17 o 40.552  12.456 37.074  0.0000  0.0000  18.851   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  17 18 o 35.477  13.480 25.370  0.0000  0.0000  12.170   13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  17 19 f 98.592  7.7933 95.282  0.0000  0.0000  102.130  15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  18 0  o 27.252  5.7794 23.419  0.0000  0.0000  7.8745   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  18 1  o 72.250  2.3354 68.775  202.600 202.600 53.117   4.7724  52.067   4.7724  -0.08  -0.03  -0.12 -0.12  0.7266006      4.670881 
1 1 1 20  18 2  o 34.155  4.6111 17.535  0.0000  0.0000  11.836   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  18 3  o 55.803  2.7855 51.596  205.900 205.900 33.359   4.3906  29.637   4.3906  -0.19  -0.09  -0.04 -0.05  3.335407       5.571069 
1 1 1 20  18 4  o 47.523  3.4144 43.118  0.0000  0.0000  22.764   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  18 5  o 57.127  2.7826 52.332  317.700 317.700 35.554   4.4861  30.496   4.4861  0.17   -0.15  -0.00 0.04   4.427639       5.565290 
1 1 1 20  18 6  o 76.621  2.7750 72.958  279.800 279.800 60.228   6.0132  58.414   6.0132  0.02   -0.11  0.14  0.05   1.183441       5.549906 
1 1 1 20  18 7  o 110.146 4.2245 107.353 0.0000  0.0000  122.794  9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  18 8  o 33.302  9.0711 7.7052  0.0000  0.0000  12.122   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  18 9  o 92.291  4.2144 89.623  0.0000  0.0000  86.285   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  18 10 o 91.622  4.9223 89.302  0.0000  0.0000  85.522   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  18 11 o 53.257  7.0792 48.589  0.0000  0.0000  29.493   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  18 12 o 55.170  6.4878 51.712  0.0000  0.0000  31.450   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  18 13 o 21.398  9.0851 15.584  0.0000  0.0000  0.9068   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  18 14 o 113.795 4.8439 110.915 0.0000  0.0000  131.957  11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  18 15 o 40.621  10.175 24.166  0.0000  0.0000  18.612   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  19 0  o 28.160  8.9684 21.094  0.0000  0.0000  8.3994   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  19 1  o 132.494 4.4124 129.139 0.0000  0.0000  178.249  11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  19 2  o 20.820  8.8497 10.982  0.0000  0.0000  0.7636   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  19 3  o 62.778  5.9676 58.885  0.0000  0.0000  40.518   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  19 4  o 76.159  5.1698 71.210  0.0000  0.0000  59.226   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  19 5  o 128.145 4.6181 124.900 0.0000  0.0000  166.987  11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  19 6  o 76.589  4.9226 73.297  0.0000  0.0000  59.798   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  19 7  o 36.244  7.7948 30.105  0.0000  0.0000  14.269   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  19 8  o 24.702  8.9320 15.953  0.0000  0.0000  5.6792   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 20  19 9  o 109.924 4.9059 107.141 0.0000  0.0000  123.367  10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  0  0  o 309.749 5.8286 309.749 0.0000  0.0000  961.736  36.079  961.736  36.079  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  1  f 37.604  3.4825 6.7605  0.0000  0.0000  14.508   2.5771  14.508   2.5771  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  2  o 340.350 7.4185 340.350 0.0000  0.0000  1162.56  50.444  1162.56  50.444  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  3  o 69.436  4.0144 66.880  0.0000  0.0000  48.726   5.5360  48.726   5.5360  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  4  o 130.767 3.7476 106.364 0.0000  0.0000  171.520  9.7834  171.520  9.7834  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  5  o 416.751 10.533 416.751 0.0000  0.0000  1748.32  87.669  1748.32  87.669  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  6  o 66.519  5.6009 65.903  0.0000  0.0000  45.242   7.3495  45.242   7.3495  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  7  o 308.006 8.3963 308.006 0.0000  0.0000  953.957  51.637  953.957  51.637  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  8  o 53.172  6.8702 8.3518  0.0000  0.0000  29.732   7.1109  29.732   7.1109  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  9  o 126.535 4.3106 125.316 0.0000  0.0000  160.830  10.881  160.830  10.881  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  10 f 33.810  9.2397 6.6867  0.0000  0.0000  13.745   5.3928  13.745   5.3928  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  11 o 217.424 5.2638 217.424 0.0000  0.0000  474.282  22.860  474.282  22.860  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  12 o 424.521 9.3239 424.521 0.0000  0.0000  1813.56  79.079  1813.56  79.079  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  13 o 666.182 14.134 666.182 0.0000  0.0000  4496.04  188.128 4496.04  188.128 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  14 o 700.613 15.080 700.613 0.0000  0.0000  4985.26  211.084 4985.26  211.084 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  15 o 34.851  10.183 8.3478  0.0000  0.0000  14.938   6.1564  14.938   6.1564  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  16 o 182.758 4.9828 182.758 0.0000  0.0000  335.309  18.183  335.309  18.183  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  17 o 104.798 4.8725 104.162 0.0000  0.0000  110.720  10.165  110.720  10.165  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  18 f 23.381  11.601 13.555  0.0000  0.0000  8.1608   6.4905  8.1608   6.4905  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  19 o 225.492 5.8182 225.492 0.0000  0.0000  510.743  26.201  510.743  26.201  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  20 o 13.547  9.0894 5.6777  0.0000  0.0000  -2.0521  6.6814  -2.0521  6.6814  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  21 o 47.352  6.2998 47.152  0.0000  0.0000  22.955   5.9178  22.955   5.9178  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  22 o 180.629 5.5334 180.629 0.0000  0.0000  327.960  19.949  327.960  19.949  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  23 o 79.779  4.7305 66.776  0.0000  0.0000  64.428   7.4927  64.428   7.4927  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  24 o 38.307  12.438 23.634  0.0000  0.0000  18.803   8.3994  18.803   8.3994  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  25 o 17.538  10.693 5.0708  0.0000  0.0000  3.0066   6.9200  3.0066   6.9200  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  26 o 138.827 5.3456 138.811 0.0000  0.0000  194.142  14.794  194.142  14.794  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  27 o 101.276 5.9568 101.154 0.0000  0.0000  104.038  11.979  104.038  11.979  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  28 o 25.310  12.346 17.519  0.0000  0.0000  9.6403   7.3018  9.6403   7.3018  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  29 o 24.838  13.240 15.615  0.0000  0.0000  9.2107   8.8290  9.2107   8.8290  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  30 o 17.992  11.786 0.3652  0.0000  0.0000  -0.3341  10.165  -0.3341  10.165  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  31 o 89.194  5.5556 89.194  0.0000  0.0000  80.940   9.8312  80.940   9.8312  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  32 o 49.186  8.6512 49.035  0.0000  0.0000  26.439   7.7790  26.439   7.7790  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  33 o 119.019 10.939 119.019 0.0000  0.0000  149.186  25.628  149.186  25.628  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  34 o 191.994 10.165 191.994 0.0000  0.0000  381.220  38.800  381.220  38.800  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 21  0  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  0  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  0  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  0  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  0  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  1  0  o 182.626 2.0053 178.175 121.200 121.200 325.860  10.356  341.704  10.356  -0.61  1.01   0.39  0.75   -4.337921      4.010612 
1 1 1 21  1  1  o 328.022 3.1174 319.682 219.700 219.700 1093.93  28.921  1061.48  28.921  -0.25  -0.20  -0.01 -0.07  4.946686       6.234891 
1 1 1 21  1  2  o 245.445 2.7645 238.827 184.200 184.200 551.834  19.137  656.779  19.137  -6.87  -0.50  -1.55 -0.23  -21.37859      5.529039 
1 1 1 21  1  3  o 293.178 3.2750 285.967 89.500  89.500  873.780  27.155  848.391  27.155  0.01   0.61   0.36  -0.01  4.330017       6.549953 
1 1 1 21  1  4  o 295.431 3.9869 287.692 244.000 244.000 820.091  33.264  931.908  33.264  -1.13  -2.31  0.27  -0.34  -18.92447      7.973846 
1 1 1 21  1  5  o 172.290 2.5522 164.898 103.100 103.100 320.992  12.408  274.270  12.408  -0.68  2.92   0.62  0.30   13.55905       5.104398 
1 1 1 21  1  6  o 366.920 4.8377 357.891 151.100 151.100 1356.84  50.206  1347.20  50.206  -0.16  0.09   -0.34 0.54   1.313690       9.675410 
1 1 1 21  1  7  o 44.606  3.1122 29.393  328.700 328.700 16.083   3.8657  24.196   3.8657  0.29   -0.18  -0.01 0.02   -9.094250      6.224432 
1 1 1 21  1  8  o 171.599 2.5467 166.878 6.6000  6.6000  293.217  12.361  296.510  12.361  0.18   0.02   -0.49 -0.12  -0.9594879     5.093451 
1 1 1 21  1  9  o 102.335 2.0689 95.248  120.900 120.900 94.541   5.9655  115.635  5.9655  -1.25  2.09   0.31  0.58   -10.30632      4.137700 
1 1 1 21  1  10 o 160.058 2.4883 156.245 312.200 312.200 262.005  11.263  251.124  11.263  0.38   -0.42  0.04  0.39   3.399094       4.976567 
1 1 1 21  1  11 o 133.552 2.1524 130.082 119.200 119.200 165.268  8.1131  192.328  8.1131  -1.30  2.32   0.44  0.71   -10.13075      4.304862 
1 1 1 21  1  12 o 218.820 2.7769 213.179 312.200 312.200 494.565  17.181  464.976  17.181  0.41   -0.45  0.01  0.13   6.761017       5.553843 
1 1 1 21  1  13 f 204.157 2.6712 198.976 81.100  81.100  400.691  15.415  434.671  15.415  0.07   0.47   0.05  -0.02  -8.321899      5.342328 
1 1 1 21  1  14 o 248.503 3.1130 242.094 159.500 159.500 652.197  21.858  586.768  21.858  -1.38  0.52   -0.17 0.15   13.16479       6.226073 
1 1 1 21  1  15 o 342.485 3.9415 333.832 269.000 269.000 1165.14  38.179  1190.62  38.179  -0.00  -0.24  0.10  -0.00  -3.720551      7.882987 
1 1 1 21  1  16 o 44.265  3.3750 28.815  300.400 300.400 17.228   4.1997  22.239   4.1997  0.30   -0.50  0.10  0.18   -5.660233      6.750056 
1 1 1 21  1  17 o 100.209 2.3332 95.672  251.300 251.300 79.413   6.4905  124.226  6.4905  -1.26  -3.74  0.34  -0.26  -22.35964      4.666367 
1 1 1 21  1  18 o 101.684 2.2348 95.245  29.400  29.400  115.874  6.3950  91.917   6.3950  1.38   0.78   -0.12 -0.21  11.78039       4.469541 
1 1 1 21  1  19 o 139.802 2.3930 136.185 316.200 316.200 184.024  9.4494  207.886  9.4494  0.65   -0.62  -0.01 0.16   -8.534225      4.786099 
1 1 1 21  1  20 o 84.577  2.3053 79.815  151.200 151.200 63.759   5.4883  79.986   5.4883  -1.20  0.66   -0.15 0.23   -9.592583      4.610689 
1 1 1 21  1  21 o 126.289 2.4813 123.121 192.600 192.600 185.838  8.7812  135.680  8.7812  -3.66  -0.82  -0.47 -0.22  19.85837       4.962549 
1 1 1 21  1  22 o 26.809  8.5008 20.784  0.0000  0.0000  7.1586   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  1  23 o 29.098  8.7816 18.961  0.0000  0.0000  8.6381   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  1  24 o 105.699 2.5701 101.720 82.900  82.900  111.770  7.6836  112.199  7.6836  0.00   0.01   0.04  -0.01  -0.2031860     5.140165 
1 1 1 21  1  25 o 123.390 2.6456 118.100 342.900 342.900 165.125  9.2107  140.643  9.2107  1.12   -0.34  -0.20 0.14   9.920731       5.291166 
1 1 1 21  1  26 o 38.528  8.1198 31.204  0.0000  0.0000  15.606   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  1  27 o 54.811  4.3763 49.417  170.200 170.200 28.682   6.7768  31.975   6.7768  -0.13  0.02   -0.06 0.02   -3.003944      8.752584 
1 1 1 21  1  28 o 75.897  3.3582 69.572  146.300 146.300 59.798   7.2063  56.124   7.2063  -0.12  0.08   -0.03 0.08   2.420898       6.716493 
1 1 1 21  1  29 o 91.651  3.2433 87.058  331.700 331.700 73.686   8.3517  96.069   8.3517  0.18   -0.10  -0.00 0.00   -12.21083      6.486614 
1 1 1 21  1  30 o 80.887  3.3414 76.173  105.900 105.900 69.582   7.6359  62.375   7.6359  -0.06  0.20   0.04  0.02   4.454552       6.682760 
1 1 1 21  1  31 o 44.730  8.9048 37.359  0.0000  0.0000  21.285   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  1  32 o 66.754  6.3628 59.719  0.0000  0.0000  45.338   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  1  33 o 177.524 5.9277 173.029 0.0000  0.0000  320.563  21.046  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  1  34 o 63.096  18.251 57.367  0.0000  0.0000  48.201   24.339  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  1  35 o 158.387 8.7080 154.376 0.0000  0.0000  262.530  27.585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  1  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  1  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  1  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  1  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  2  0  o 47.360  1.9901 42.053  47.700  47.700  33.264   2.4817  13.745   2.4817  6.07   6.68   0.21  -2.18  20.60707       3.980257 
1 1 1 21  2  1  o 194.878 2.4330 189.501 38.900  38.900  377.020  13.410  383.272  13.410  0.15   0.12   -0.04 -0.18  -1.604050      4.866069 
1 1 1 21  2  2  o 144.098 1.9945 138.385 79.000  79.000  223.110  8.1131  192.996  8.1131  0.17   0.87   0.08  -0.03  10.44908       3.989041 
1 1 1 21  2  3  o 106.438 1.9256 97.680  324.700 324.700 102.130  5.7746  125.180  5.7746  2.64   -1.87  -0.33 0.95   -10.82821      3.851199 
1 1 1 21  2  4  o 273.490 3.5537 266.628 200.600 200.600 755.138  27.489  744.114  27.489  -0.23  -0.09  -0.22 -0.19  2.015503       7.107420 
1 1 1 21  2  5  o 224.397 3.1602 218.970 303.600 303.600 483.206  20.044  526.158  20.044  0.73   -1.10  0.13  0.30   -9.570450      6.320493 
1 1 1 21  2  6  o 79.706  2.2292 73.025  237.800 237.800 75.690   4.9633  52.544   4.9633  -1.76  -2.80  0.28  -0.58  14.51966       4.458357 
1 1 1 21  2  7  o 281.346 3.7846 274.350 313.400 313.400 806.823  30.114  781.052  30.114  0.40   -0.43  0.02  0.36   4.579956       7.569270 
1 1 1 21  2  8  o 139.612 2.3342 134.425 96.200  96.200  186.697  9.2107  203.782  9.2107  -0.13  1.20   0.49  0.11   -6.118820      4.668416 
1 1 1 21  2  9  o 102.291 2.0771 95.923  136.800 136.800 84.615   5.9178  126.994  5.9178  -5.04  4.74   -0.08 1.32   -20.71487      4.154285 
1 1 1 21  2  10 o 132.004 2.5459 124.772 58.900  58.900  182.974  9.4971  166.223  9.4971  0.04   0.06   0.00  -0.00  6.344940       5.091725 
1 1 1 21  2  11 o 296.364 3.4508 288.819 245.000 245.000 861.515  28.921  899.981  28.921  -0.26  -0.55  0.11  -0.13  -6.489594      6.901570 
1 1 1 21  2  12 o 190.229 2.6853 185.185 292.900 292.900 333.830  14.413  392.292  14.413  0.84   -1.99  0.21  0.22   -15.36623      5.370517 
1 1 1 21  2  13 o 191.853 2.5508 187.518 285.900 285.900 361.987  13.840  375.398  13.840  0.23   -0.79  0.70  0.43   -3.494980      5.101591 
1 1 1 21  2  14 o 114.040 2.0206 109.420 283.200 283.200 116.876  6.4905  144.222  6.4905  0.15   -0.64  0.03  0.02   -11.98956      4.041134 
1 1 1 21  2  15 o 320.192 3.7786 312.071 7.0000  7.0000  1014.09  34.218  1044.39  34.218  0.16   0.02   -0.02 -0.01  -4.732300      7.557295 
1 1 1 21  2  16 o 36.425  4.5336 14.151  343.700 343.700 15.701   4.5338  11.597   4.5338  0.23   -0.07  -0.04 0.02   6.222183       9.067151 
1 1 1 21  2  17 o 187.051 3.0503 182.556 261.800 261.800 363.085  16.131  338.793  16.131  -0.14  -0.98  0.40  -0.12  6.493317       6.100651 
1 1 1 21  2  18 o 123.081 2.2919 118.916 43.700  43.700  159.971  7.9699  143.697  7.9699  0.39   0.38   -0.00 -0.09  6.611061       4.583724 
1 1 1 21  2  19 o 274.983 3.3452 267.998 250.300 250.300 780.957  26.010  736.621  26.010  -0.24  -0.66  0.12  -0.09  8.061523       6.690409 
1 1 1 21  2  20 o 135.631 2.3765 131.452 111.200 111.200 188.367  9.1153  180.206  9.1153  -0.03  0.08   0.01  0.01   3.008469       4.753090 
1 1 1 21  2  21 f 104.145 2.6572 98.263  169.600 169.600 109.909  7.8267  107.475  7.8267  -0.01  0.00   -0.00 0.00   1.168526       5.314309 
1 1 1 21  2  22 o 85.345  2.4141 64.838  257.600 257.600 76.549   5.8223  69.486   5.8223  -0.12  -0.52  0.22  -0.10  4.138000       4.828215 
1 1 1 21  2  23 o 84.666  2.6962 76.655  225.300 225.300 60.848   6.3950  83.756   6.3950  -0.59  -0.59  0.00  -0.07  -13.52821      5.392390 
1 1 1 21  2  24 o 64.725  3.5120 56.259  259.800 259.800 52.401   6.2996  32.882   6.2996  -0.19  -1.05  0.11  -0.04  15.07859       7.024016 
1 1 1 21  2  25 o 130.120 2.5676 126.899 234.400 234.400 168.466  9.4494  170.995  9.4494  -0.05  -0.07  0.05  -0.14  -0.9719238     5.135146 
1 1 1 21  2  26 o 32.244  9.2717 26.277  0.0000  0.0000  10.833   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  2  27 o 29.410  10.267 17.620  0.0000  0.0000  7.9699   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  2  28 o 43.177  7.1292 37.471  0.0000  0.0000  18.899   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  2  29 o 20.297  8.9186 5.7655  0.0000  0.0000  -1.5749  6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  2  30 o 58.824  3.8406 54.472  158.000 158.000 24.912   6.1564  46.674   6.1564  -0.13  0.05   -0.00 0.00   -18.49762      7.681206 
1 1 1 21  2  31 o 40.448  10.435 30.230  0.0000  0.0000  17.706   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  2  32 o 157.122 4.5713 153.145 0.0000  0.0000  249.120  14.365  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  2  33 f 65.346  11.907 60.013  0.0000  0.0000  46.865   14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  2  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  2  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  2  36 o 44.536  16.970 37.453  0.0000  0.0000  21.094   20.999  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  2  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  2  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  2  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  3  0  o 191.883 2.3851 186.397 227.600 227.600 386.374  12.933  351.154  12.933  -1.48  -1.62  0.07  -0.75  9.177551       4.770100 
1 1 1 21  3  1  o 228.433 2.7031 221.702 195.500 195.500 567.010  17.419  479.770  17.419  -5.32  -1.48  -1.06 -0.64  19.09526       5.406243 
1 1 1 21  3  2  o 252.786 2.9463 246.636 296.300 296.300 671.907  21.046  608.864  21.046  1.03   -2.09  0.34  0.45   12.46971       5.892556 
1 1 1 21  3  3  o 211.691 3.0777 206.346 13.000  13.000  435.482  18.421  462.542  18.421  0.39   0.09   -0.06 -0.03  -6.391266      6.155385 
1 1 1 21  3  4  f 130.733 2.3018 124.650 315.700 315.700 183.642  8.4949  158.969  8.4949  1.21   -1.17  -0.01 0.41   9.436546       4.603693 
1 1 1 21  3  5  o 118.638 2.0519 113.659 358.400 358.400 151.094  6.8723  131.003  6.8723  0.86   -0.02  -0.12 0.01   8.467674       4.103829 
1 1 1 21  3  6  o 146.483 2.3040 141.133 11.700  11.700  210.988  9.5448  218.672  9.5448  0.20   0.04   -0.07 -0.03  -2.622681      4.608058 
1 1 1 21  3  7  o 133.459 2.2823 126.602 178.200 178.200 163.073  8.5903  194.237  8.5903  -1.06  0.03   -0.11 0.01   -11.67545      4.564517 
1 1 1 21  3  8  o 145.581 2.4350 141.234 108.800 108.800 219.531  10.022  205.023  10.022  -0.23  0.66   0.21  0.16   4.982849       4.869994 
1 1 1 21  3  9  o 176.046 2.6933 171.595 213.000 213.000 307.868  13.410  312.974  13.410  -0.06  -0.04  -0.01 -0.03  -1.450317      5.386582 
1 1 1 21  3  10 o 162.691 2.5505 158.046 239.000 239.000 239.193  11.692  292.262  11.692  -1.90  -3.15  0.33  -0.63  -16.30984      5.101095 
1 1 1 21  3  11 o 310.746 4.0077 302.881 208.700 208.700 986.505  35.220  952.048  35.220  -0.12  -0.07  -0.01 -0.01  5.544220       8.015402 
1 1 1 21  3  12 o 213.327 2.6660 207.983 52.400  52.400  466.741  16.083  445.122  16.083  0.26   0.34   0.03  -0.11  5.067108       5.332097 
1 1 1 21  3  13 o 213.913 2.7213 208.532 239.100 239.100 459.249  16.465  457.674  16.465  -0.02  -0.04  0.11  -0.21  0.3681183      5.442575 
1 1 1 21  3  14 o 191.695 2.8004 186.721 34.500  34.500  355.353  15.176  381.363  15.176  0.60   0.41   -0.07 -0.17  -6.784134      5.600721 
1 1 1 21  3  15 o 57.361  2.8690 42.718  113.800 113.800 29.112   4.6292  37.082   4.6292  -0.23  0.53   0.08  0.09   -6.947102      5.738052 
1 1 1 21  3  16 o 182.910 2.6485 177.677 45.300  45.300  325.001  13.697  345.618  13.697  0.40   0.40   0.00  -0.16  -5.635803      5.296911 
1 1 1 21  3  17 o 149.752 2.7392 145.889 203.700 203.700 216.906  11.597  232.750  11.597  -0.46  -0.20  -0.10 -0.11  -5.290207      5.478472 
1 1 1 21  3  18 o 266.333 3.2122 259.600 300.800 300.800 721.349  24.196  701.687  24.196  0.08   -0.13  0.01  0.03   3.691284       6.424451 
1 1 1 21  3  19 o 57.775  2.9934 50.616  293.800 293.800 29.780   4.8679  37.368   4.8679  0.24   -0.54  0.09  0.10   -6.566967      5.986709 
1 1 1 21  3  20 o 168.120 3.0422 163.890 121.500 121.500 274.509  14.460  292.453  14.460  -0.17  0.27   0.03  0.06   -5.336746      6.084301 
1 1 1 21  3  21 o 210.594 2.8941 205.375 151.600 151.600 462.351  17.228  427.274  17.228  -0.93  0.50   -0.15 0.23   8.328140       5.788126 
1 1 1 21  3  22 o 121.774 2.1909 118.183 126.100 126.100 142.027  7.5404  155.151  7.5404  -0.17  0.24   0.01  0.04   -5.388733      4.381721 
1 1 1 21  3  23 o 96.481  2.6794 90.299  68.100  68.100  99.027   7.3018  87.765   7.3018  0.10   0.24   0.02  -0.02  5.836830       5.358802 
1 1 1 21  3  24 o 71.537  3.0537 66.832  51.000  51.000  56.505   6.1564  46.436   6.1564  0.17   0.21   0.01  -0.03  7.038193       6.107460 
1 1 1 21  3  25 o 146.185 2.4826 142.291 186.000 186.000 207.075  10.261  221.488  10.261  -0.58  -0.06  -0.23 -0.05  -4.929596      4.965286 
1 1 1 21  3  26 o 106.074 2.6731 101.962 292.900 292.900 109.861  8.0176  115.922  8.0176  0.07   -0.16  0.04  0.05   -2.856956      5.346159 
1 1 1 21  3  27 o 210.402 2.9030 205.062 104.700 104.700 443.309  17.276  445.838  17.276  -0.01  0.03   0.05  0.03   -0.6010895     5.806070 
1 1 1 21  3  28 o 88.068  2.5694 84.560  163.500 163.500 81.465   6.3950  74.306   6.3950  -0.28  0.08   -0.07 0.05   4.064255       5.138739 
1 1 1 21  3  29 o 109.691 2.8924 105.964 224.400 224.400 123.701  8.9721  118.260  8.9721  -0.19  -0.19  -0.00 -0.22  2.479935       5.784845 
1 1 1 21  3  30 o 118.154 4.9075 113.610 0.0000  0.0000  140.834  11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  3  31 o 84.602  4.9359 81.065  0.0000  0.0000  72.302   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  3  32 o 55.854  9.0998 52.317  0.0000  0.0000  32.357   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  3  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  3  34 f 59.518  14.440 52.794  0.0000  0.0000  41.090   17.038  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  3  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  3  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  3  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  3  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  3  39 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  4  0  o 177.793 2.3161 173.475 300.300 300.300 324.094  11.645  308.870  11.645  0.42   -0.72  0.24  0.42   4.281387       4.632255 
1 1 1 21  4  1  o 123.968 1.8810 107.853 242.600 242.600 163.407  6.5859  144.461  6.5859  -0.67  -1.29  0.23  -0.33  7.641685       3.761941 
1 1 1 21  4  2  o 354.581 3.8271 345.700 329.600 329.600 1298.19  38.370  1224.41  38.370  0.82   -0.48  -0.09 0.16   10.40399       7.654263 
1 1 1 21  4  3  o 92.942  1.8713 88.436  91.100  91.100  101.509  4.8679  72.588   4.8679  -0.10  4.99   1.13  0.04   15.55858       3.742672 
1 1 1 21  4  4  o 185.846 2.9144 181.142 288.500 288.500 343.995  15.319  348.052  15.319  0.03   -0.08  0.08  0.06   -1.091385      5.828809 
1 1 1 21  4  5  o 135.874 2.5150 131.194 264.400 264.400 152.669  9.5448  220.151  9.5448  -0.75  -7.70  1.32  -0.26  -24.83245      5.029936 
1 1 1 21  4  6  o 125.442 2.1257 119.614 313.000 313.000 153.767  7.5404  161.307  7.5404  0.31   -0.33  0.02  0.28   -3.005531      4.251370 
1 1 1 21  4  7  o 256.895 3.4484 250.415 155.500 155.500 654.488  25.055  668.901  25.055  -0.30  0.14   -0.18 0.20   -2.805176      6.896760 
1 1 1 21  4  8  o 214.867 2.6403 209.433 330.100 330.100 443.309  16.035  481.870  16.035  0.18   -0.10  -0.00 0.01   -8.973236      5.280508 
1 1 1 21  4  9  o 218.646 3.2370 213.784 121.500 121.500 453.808  19.996  505.255  19.996  -1.46  2.38   0.48  0.95   -11.76482      6.473922 
1 1 1 21  4  10 o 83.106  2.0717 73.650  328.300 328.300 67.005   4.8679  71.300   4.8679  0.07   -0.04  -0.01 0.01   -2.584137      4.143308 
1 1 1 21  4  11 o 173.191 2.6215 168.774 274.000 274.000 309.013  12.838  292.024  12.838  0.02   -0.29  0.05  0.01   4.904907       5.242990 
1 1 1 21  4  12 o 258.370 3.1347 251.827 348.700 348.700 666.180  22.908  672.337  22.908  0.06   -0.01  -0.05 0.02   -1.191406      6.269385 
1 1 1 21  4  13 o 113.076 2.2385 107.229 136.100 136.100 130.239  7.1586  125.848  7.1586  -0.24  0.23   -0.02 0.39   1.941444       4.477049 
1 1 1 21  4  14 o 60.575  4.0682 31.714  263.700 263.700 37.988   6.9677  35.745   6.9677  -0.01  -0.07  0.04  -0.01  1.851440       8.136393 
1 1 1 21  4  15 o 84.582  2.1095 79.552  164.800 164.800 81.799   5.0110  62.137   5.0110  -1.27  0.35   -0.14 0.08   11.62327       4.219036 
1 1 1 21  4  16 o 62.666  2.2505 43.733  328.600 328.600 48.679   3.9134  30.973   3.9134  1.05   -0.64  -0.05 0.09   14.12709       4.500931 
1 1 1 21  4  17 o 377.527 4.2701 367.952 217.600 217.600 1481.50  45.576  1385.14  45.576  -0.44  -0.34  -0.01 -0.05  12.76132       8.540116 
1 1 1 21  4  18 o 95.227  2.2398 89.144  58.600  58.600  99.457   6.0132  82.563   6.0132  0.57   0.93   0.09  -0.18  8.870575       4.479692 
1 1 1 21  4  19 o 60.539  2.9825 52.838  150.600 150.600 37.320   5.1065  36.175   5.1065  -0.02  0.01   -0.01 0.01   0.9459839      5.965030 
1 1 1 21  4  20 o 300.340 3.8105 292.756 248.000 248.000 876.978  32.357  935.392  32.357  -0.23  -0.58  0.07  -0.07  -9.724701      7.620973 
1 1 1 21  4  21 o 362.028 4.2535 352.842 37.700  37.700  1410.34  43.477  1229.42  43.477  0.95   0.74   -0.02 -0.06  24.98730       8.506972 
1 1 1 21  4  22 o 121.233 2.4916 117.840 114.900 114.900 144.747  8.5426  149.806  8.5426  -0.05  0.11   0.04  0.04   -2.086388      4.983147 
1 1 1 21  4  23 f 182.115 2.8352 177.553 188.400 188.400 329.201  14.604  336.073  14.604  -0.16  -0.02  -0.13 -0.04  -1.886810      5.670436 
1 1 1 21  4  24 o 339.653 3.9733 331.029 240.700 240.700 1222.07  38.132  1100.47  38.132  -0.54  -0.95  0.05  -0.08  17.90076       7.946681 
1 1 1 21  4  25 o 161.510 2.8328 157.421 126.000 126.000 251.697  12.933  271.980  12.933  -0.06  0.08   0.00  0.00   -6.279083      5.665499 
1 1 1 21  4  26 o 158.820 2.7432 154.926 171.400 171.400 264.869  12.313  241.675  12.313  -0.82  0.12   -0.22 0.07   7.301926       5.486307 
1 1 1 21  4  27 f 150.363 2.7385 146.555 204.300 204.300 231.510  11.645  222.537  11.645  -0.17  -0.08  -0.05 -0.05  2.983490       5.476918 
1 1 1 21  4  28 o 54.945  5.3852 48.588  0.0000  0.0000  30.448   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  4  29 o 42.795  8.4414 35.519  0.0000  0.0000  19.376   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  4  30 o 107.596 4.9456 102.200 0.0000  0.0000  116.876  10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  4  31 o 58.487  7.0174 54.953  0.0000  0.0000  34.934   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  4  32 o 81.270  6.5476 76.598  0.0000  0.0000  67.434   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  4  33 o 131.635 11.003 128.302 0.0000  0.0000  183.976  28.969  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  4  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  4  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  4  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  4  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  4  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  5  0  o 200.616 2.4405 195.387 149.800 149.800 418.827  13.840  387.472  13.840  -0.83  0.48   -0.10 0.18   7.814590       4.880918 
1 1 1 21  5  1  o 412.394 4.3740 402.133 117.100 117.100 1724.89  51.017  1690.91  51.017  -0.26  0.51   0.30  0.41   4.119812       8.747917 
1 1 1 21  5  2  o 89.308  2.3506 76.887  42.200  42.200  87.574   5.9178  72.493   5.9178  1.20   1.09   -0.05 -0.48  8.443184       4.701233 
1 1 1 21  5  3  o 373.483 4.8219 364.175 253.900 253.900 1363.14  50.922  1441.46  50.922  -0.33  -1.15  0.34  -0.21  -10.48444      9.643727 
1 1 1 21  5  4  o 199.132 2.9936 194.094 162.100 162.100 378.595  16.847  416.488  16.847  -0.90  0.29   -0.13 0.10   -9.514511      5.987251 
1 1 1 21  5  5  o 338.771 4.4341 330.192 173.600 173.600 1120.18  42.474  1185.51  42.474  -0.79  0.09   -0.18 0.04   -9.642853      8.868269 
1 1 1 21  5  6  o 206.258 3.1333 201.255 252.900 252.900 431.378  18.278  421.356  18.278  -0.12  -0.38  0.38  -0.26  2.429489       6.266613 
1 1 1 21  5  7  o 131.489 2.2330 122.351 116.400 116.400 170.852  8.3040  175.338  8.3040  -0.14  0.28   0.27  0.36   -1.705887      4.465923 
1 1 1 21  5  8  o 87.303  2.6187 59.760  57.300  57.300  69.009   6.4428  84.042   6.4428  0.29   0.46   0.03  -0.06  -8.609680      5.237325 
1 1 1 21  5  9  o 88.876  1.8235 83.191  201.800 201.800 81.942   4.5815  76.215   4.5815  -0.31  -0.12  -0.09 -0.09  3.221863       3.646906 
1 1 1 21  5  10 o 184.345 2.7195 179.521 242.800 242.800 329.630  14.174  351.488  14.174  -0.41  -0.79  0.21  -0.29  -5.928467      5.438972 
1 1 1 21  5  11 o 122.660 2.1791 118.883 351.300 351.300 138.400  7.5404  163.407  7.5404  2.40   -0.37  -0.71 0.22   -10.19382      4.358155 
1 1 1 21  5  12 o 180.395 2.5560 175.872 80.500  80.500  363.276  12.981  290.735  12.981  0.33   2.01   0.14  -0.05  20.10600       5.111990 
1 1 1 21  5  13 o 114.397 2.0360 109.933 199.000 199.000 150.235  6.5382  113.106  6.5382  -3.29  -1.13  -0.45 -0.35  16.22833       4.072023 
1 1 1 21  5  14 o 226.965 2.8777 221.257 20.000  20.000  503.919  18.469  528.974  18.469  0.37   0.14   -0.07 -0.06  -5.519623      5.755344 
1 1 1 21  5  15 o 176.590 2.4461 171.133 324.500 324.500 314.836  12.217  309.968  12.217  0.10   -0.07  -0.04 0.12   1.378296       4.892222 
1 1 1 21  5  16 o 34.136  5.4218 26.685  47.800  47.800  12.170   5.1065  12.265   5.1065  0.00   0.00   0.00  -0.00  -0.1351585     10.84365 
1 1 1 21  5  17 o 157.259 2.3660 152.645 198.000 198.000 228.503  10.499  267.684  10.499  -3.14  -1.02  -0.79 -0.58  -12.45766      4.732086 
1 1 1 21  5  18 o 169.821 2.6259 165.592 22.100  22.100  304.718  12.599  273.650  12.599  0.76   0.31   -0.09 -0.09  9.147400       5.251798 
1 1 1 21  5  19 o 46.042  3.8946 21.534  42.000  42.000  26.678   4.9633  16.513   4.9633  0.73   0.66   -0.02 -0.19  11.03910       7.789103 
1 1 1 21  5  20 o 71.885  3.0067 63.176  291.300 291.300 54.167   6.1087  49.538   6.1087  0.06   -0.14  0.03  0.03   3.219887       6.013405 
1 1 1 21  5  21 o 85.718  2.5999 79.546  182.300 182.300 76.597   6.2996  70.727   6.2996  -0.28  -0.01  -0.11 -0.01  3.424049       5.199773 
1 1 1 21  5  22 o 75.621  2.7700 70.877  49.900  49.900  54.215   5.9178  60.562   5.9178  0.31   0.37   0.04  -0.23  -4.196785      5.539915 
1 1 1 21  5  23 o 215.465 3.1726 210.068 21.800  21.800  452.281  19.328  479.866  19.328  0.42   0.17   -0.07 -0.07  -6.401169      6.345198 
1 1 1 21  5  24 f 171.935 2.7708 167.562 191.400 191.400 313.690  13.458  279.902  13.458  -0.79  -0.16  -0.11 -0.05  9.826004       5.541656 
1 1 1 21  5  25 o 26.255  8.2972 7.3679  0.0000  0.0000  6.9200   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  5  26 o 145.548 2.8171 141.873 288.400 288.400 210.749  11.597  214.711  11.597  0.02   -0.07  0.05  0.04   -1.360748      5.634239 
1 1 1 21  5  27 o 158.686 2.8768 154.670 316.600 316.600 271.980  12.885  234.707  12.885  0.18   -0.17  -0.00 0.01   11.74409       5.753596 
1 1 1 21  5  28 o 70.952  3.7935 59.504  40.400  40.400  59.178   7.5404  43.095   7.5404  0.50   0.43   -0.01 -0.08  11.33369       7.587058 
1 1 1 21  5  29 o 73.826  5.7210 68.809  0.0000  0.0000  55.169   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  5  30 o 79.682  5.2706 74.294  0.0000  0.0000  64.237   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  5  31 o 41.504  11.508 37.711  0.0000  0.0000  18.851   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  5  32 o 79.359  7.5772 76.707  0.0000  0.0000  64.762   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  5  33 o 84.244  13.143 80.451  0.0000  0.0000  78.172   22.144  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  5  34 o 65.583  16.892 61.260  0.0000  0.0000  52.449   22.287  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  5  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  5  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  5  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  5  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  6  0  o 186.918 2.4283 181.837 4.3000  4.3000  350.820  12.838  348.863  12.838  0.07   0.01   -0.25 -0.04  0.5234070      4.856523 
1 1 1 21  6  1  o 163.351 2.0898 158.706 352.600 352.600 284.674  9.6403  250.074  9.6403  2.49   -0.33  -0.65 0.17   10.59070       4.179628 
1 1 1 21  6  2  o 98.106  3.1119 90.313  143.600 143.600 80.845   8.5426  113.440  8.5426  -3.22  2.37   -0.29 0.95   -16.61245      6.223811 
1 1 1 21  6  3  o 246.119 3.5009 239.727 197.300 197.300 572.212  24.339  643.702  24.339  -1.69  -0.53  -0.25 -0.17  -14.52357      7.001870 
1 1 1 21  6  4  o 105.068 2.2493 97.303  91.300  91.300  106.807  6.6814  114.299  6.6814  -0.01  0.44   0.21  0.01   -3.565643      4.498511 
1 1 1 21  6  5  o 181.779 2.6926 176.665 109.200 109.200 340.129  13.840  321.994  13.840  -0.11  0.32   0.06  0.05   4.988251       5.385177 
1 1 1 21  6  6  o 106.759 2.1921 98.758  161.700 161.700 135.680  6.5382  94.398   6.5382  -3.67  1.22   -0.42 0.31   19.33388       4.384169 
1 1 1 21  6  7  o 129.575 2.0499 123.768 235.000 235.000 182.497  7.4927  154.244  7.4927  -0.96  -1.37  0.10  -0.28  10.90202       4.099713 
1 1 1 21  6  8  o 227.761 2.8003 222.425 312.600 312.600 519.238  18.040  520.383  18.040  0.03   -0.03  0.04  0.52   -0.2514343     5.600608 
1 1 1 21  6  9  o 73.989  2.0568 59.066  73.900  73.900  50.778   4.2952  58.987   4.2952  0.37   1.28   0.61  -0.38  -5.547127      4.113513 
1 1 1 21  6  10 o 332.025 3.8167 323.688 117.600 117.600 1120.51  35.841  1093.07  35.841  -0.15  0.29   0.08  0.12   4.132446       7.633372 
1 1 1 21  6  11 o 165.368 2.5509 156.850 39.800  39.800  271.264  11.931  276.656  11.931  0.08   0.07   -0.01 -0.06  -1.630554      5.101826 
1 1 1 21  6  12 o 139.422 2.1184 135.915 339.400 339.400 199.630  8.3517  189.703  8.3517  0.17   -0.06  -0.03 0.02   3.559906       4.236776 
1 1 1 21  6  13 o 153.956 2.2364 149.775 250.600 250.600 230.650  9.7357  244.204  9.7357  -0.21  -0.58  0.20  -0.16  -4.401779      4.472888 
1 1 1 21  6  14 o 106.850 2.2437 100.894 148.900 148.900 98.598   6.7291  131.241  6.7291  -3.07  1.85   -0.34 0.65   -15.27531      4.487449 
1 1 1 21  6  15 o 99.401  2.1232 91.374  40.200  40.200  103.132  5.9655  94.828   5.9655  0.62   0.52   -0.08 -0.48  4.177002       4.246469 
1 1 1 21  6  16 o 55.804  2.7645 46.343  341.100 341.100 34.791   4.3429  27.823   4.3429  0.97   -0.33  -0.34 0.26   6.243069       5.528933 
1 1 1 21  6  17 o 46.723  2.7451 31.821  241.200 241.200 21.380   3.6270  22.383   3.6270  -0.01  -0.02  0.01  -0.01  -1.072498      5.490241 
1 1 1 21  6  18 o 241.954 3.1673 235.809 138.700 138.700 606.478  21.667  568.251  21.667  -0.27  0.23   -0.00 0.04   7.899689       6.334614 
1 1 1 21  6  19 o 217.685 2.8913 212.039 12.000  12.000  469.653  17.801  480.677  17.801  0.35   0.07   -0.30 -0.13  -2.532150      5.782629 
1 1 1 21  6  20 o 153.746 2.3847 149.179 181.300 181.300 251.220  10.356  222.824  10.356  -1.37  -0.03  -0.35 -0.02  9.234665       4.769432 
1 1 1 21  6  21 o 177.108 2.7629 172.594 209.200 209.200 317.317  13.840  311.781  13.840  -0.13  -0.07  -0.09 -0.14  1.562881       5.525798 
1 1 1 21  6  22 o 165.083 2.5148 159.883 231.200 231.200 279.329  11.740  267.064  11.740  -0.22  -0.27  0.03  -0.14  3.714813       5.029648 
1 1 1 21  6  23 o 169.680 2.6054 165.432 156.900 156.900 286.106  12.504  291.355  12.504  -0.09  0.04   -0.05 0.05   -1.546921      5.210819 
1 1 1 21  6  24 o 145.871 2.6693 142.069 354.900 354.900 234.039  10.977  193.855  10.977  0.37   -0.03  -0.01 0.00   13.77373       5.338692 
1 1 1 21  6  25 o 107.661 2.6207 103.005 191.100 191.100 109.622  7.9699  123.224  7.9699  -0.61  -0.12  -0.16 -0.06  -6.316734      5.241308 
1 1 1 21  6  26 o 105.213 2.5999 101.364 257.400 257.400 106.282  7.7313  116.065  7.7313  -0.12  -0.53  0.21  -0.10  -4.649368      5.199819 
1 1 1 21  6  27 o 69.268  2.8013 63.001  193.000 193.000 47.963   5.4883  48.488   5.4883  -0.02  -0.00  -0.03 -0.02  -0.3789368     5.602671 
1 1 1 21  6  28 o 86.520  5.1850 80.871  0.0000  0.0000  75.595   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  6  29 o 129.035 3.1049 125.764 289.400 289.400 179.777  11.311  156.296  11.311  0.09   -0.25  0.01  0.01   9.098396       6.209733 
1 1 1 21  6  30 o 126.522 5.5448 123.318 0.0000  0.0000  162.262  14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  6  31 o 62.738  7.9872 57.539  0.0000  0.0000  40.613   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  6  32 o 89.259  6.0150 86.999  0.0000  0.0000  81.274   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  6  33 o 38.608  16.673 33.976  0.0000  0.0000  5.4405   23.528  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  6  34 o 96.039  10.783 93.390  0.0000  0.0000  99.600   20.712  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  6  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  6  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  6  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  7  0  o 77.889  2.0159 66.489  155.200 155.200 58.319   4.4383  63.187   4.4383  -0.56  0.26   -0.31 0.37   -3.124847      4.031717 
1 1 1 21  7  1  o 115.170 2.2271 102.572 21.800  21.800  135.202  7.2541  130.430  7.2541  0.16   0.06   -0.07 -0.06  2.071907       4.454299 
1 1 1 21  7  2  o 167.764 2.5979 162.150 228.000 228.000 266.396  12.313  297.894  12.313  -0.51  -0.57  0.01  -0.10  -9.387589      5.195826 
1 1 1 21  7  3  o 139.910 2.2464 134.349 289.000 289.000 183.929  8.8767  208.459  8.8767  0.49   -1.42  0.31  0.24   -8.766388      4.492885 
1 1 1 21  7  4  o 117.927 2.1753 114.360 172.900 172.900 142.504  7.2541  136.014  7.2541  -0.67  0.08   -0.77 0.20   2.751907       4.350522 
1 1 1 21  7  5  o 120.209 2.2040 115.554 0.4000  0.4000  142.122  7.4927  147.277  7.4927  0.19   0.00   -0.11 -0.00  -2.143845      4.407970 
1 1 1 21  7  6  o 171.974 2.1932 166.933 23.400  23.400  257.376  10.595  337.600  10.595  7.88   3.40   -1.22 -1.30  -23.32455      4.386435 
1 1 1 21  7  7  o 148.917 2.0395 144.561 91.200  91.200  220.962  8.5903  223.062  8.5903  -0.00  0.10   0.26  0.01   -0.7050476     4.079016 
1 1 1 21  7  8  o 246.623 2.7861 240.361 89.000  89.000  585.909  19.424  633.585  19.424  0.01   0.73   0.09  -0.00  -9.665802      5.572279 
1 1 1 21  7  9  o 180.808 2.4473 176.310 178.900 178.900 311.113  12.504  344.234  12.504  -0.75  0.01   -0.09 0.00   -9.159012      4.894668 
1 1 1 21  7  10 f 200.046 2.5799 194.723 14.700  14.700  436.580  14.556  366.855  14.556  5.49   1.44   -1.38 -0.78  17.42723       5.159758 
1 1 1 21  7  11 o 115.118 1.9358 108.419 74.400  74.400  137.875  6.2996  127.566  6.2996  0.15   0.55   0.17  -0.10  4.477303       3.871667 
1 1 1 21  7  12 o 150.594 2.1869 146.060 196.200 196.200 199.105  9.2585  256.946  9.2585  -5.62  -1.63  -1.03 -0.65  -19.20444      4.373868 
1 1 1 21  7  13 o 69.775  2.2342 63.079  161.500 161.500 54.071   4.3906  43.715   4.3906  -0.52  0.18   -0.06 0.04   7.421104       4.468428 
1 1 1 21  7  14 o 141.770 2.2023 136.568 209.800 209.800 206.073  8.8290  196.528  8.8290  -0.16  -0.09  -0.02 -0.03  3.366302       4.404561 
1 1 1 21  7  15 o 191.174 2.5556 186.307 217.800 217.800 392.721  13.792  340.559  13.792  -0.75  -0.59  -0.02 -0.07  13.64264       5.111173 
1 1 1 21  7  16 o 117.000 2.2507 113.285 5.7000  5.7000  132.434  7.4450  141.836  7.4450  0.88   0.09   -0.64 -0.13  -4.017807      4.501473 
1 1 1 21  7  17 o 122.330 2.1381 117.904 89.800  89.800  147.420  7.3972  152.335  7.3972  0.00   0.06   0.01  -0.00  -2.009148      4.276260 
1 1 1 21  7  18 o 142.377 2.3612 138.750 182.000 182.000 214.806  9.4971  191.660  9.4971  -1.09  -0.04  -0.25 -0.02  8.128479       4.722443 
1 1 1 21  7  19 o 189.255 2.6312 184.454 279.300 279.300 371.198  14.079  347.049  14.079  0.04   -0.21  0.02  0.01   6.379852       5.262379 
1 1 1 21  7  20 o 57.133  3.3099 51.372  91.800  91.800  31.402   5.3451  34.170   5.3451  -0.00  0.08   0.02  0.00   -2.422401      6.619784 
1 1 1 21  7  21 f 110.215 2.4956 103.229 301.200 301.200 123.414  7.7790  120.121  7.7790  0.03   -0.05  0.01  0.02   1.493889       4.991144 
1 1 1 21  7  22 o 143.573 2.4797 138.574 173.300 173.300 205.834  10.070  207.504  10.070  -0.03  0.00   -0.04 0.01   -0.5817261     4.959478 
1 1 1 21  7  23 o 42.614  3.9238 35.916  216.900 216.900 17.372   4.7247  19.233   4.7247  -0.10  -0.08  -0.02 -0.08  -2.183838      7.847543 
1 1 1 21  7  24 o 57.636  3.8564 43.736  65.400  65.400  39.993   6.2041  27.537   6.2041  0.27   0.58   0.06  -0.07  10.80580       7.712725 
1 1 1 21  7  25 o 79.730  3.1322 75.498  49.600  49.600  64.475   7.0632  63.378   7.0632  0.04   0.05   0.02  -0.15  0.6883545      6.264306 
1 1 1 21  7  26 o 52.578  5.4914 46.147  0.0000  0.0000  27.919   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  7  27 f 133.783 4.4056 130.395 0.0000  0.0000  180.254  11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  7  28 o 17.075  7.9250 9.6977  0.0000  0.0000  -5.3928  6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  7  29 o 79.406  6.2506 76.332  0.0000  0.0000  64.141   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  7  30 o 47.769  7.0434 43.498  0.0000  0.0000  23.385   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  7  31 o 70.448  6.4018 66.543  0.0000  0.0000  50.731   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  7  32 o 95.811  11.681 93.385  0.0000  0.0000  99.505   22.383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  7  33 o 35.642  14.759 25.223  0.0000  0.0000  8.0654   17.181  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  7  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  7  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  7  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  8  0  o 102.978 1.9180 92.737  142.700 142.700 110.052  5.5837  102.320  5.5837  -0.48  0.36   -0.08 0.30   3.753853       3.836002 
1 1 1 21  8  1  o 170.462 2.7914 163.683 16.100  16.100  289.256  13.458  293.121  13.458  0.04   0.01   -0.02 -0.01  -1.133881      5.582793 
1 1 1 21  8  2  o 133.526 2.4473 127.777 40.700  40.700  161.880  9.2107  196.098  9.2107  1.66   1.43   -0.06 -0.41  -12.81332      4.894576 
1 1 1 21  8  3  o 26.920  4.3485 15.542  8.0000  8.0000  6.6336   3.2452  8.5426   3.2452  0.16   0.02   -0.06 -0.02  -3.439062      8.697098 
1 1 1 21  8  4  o 209.394 3.0627 203.876 56.700  56.700  428.896  18.135  450.420  18.135  0.43   0.66   0.17  -0.39  -5.139465      6.125474 
1 1 1 21  8  5  o 212.046 2.5625 206.673 80.200  80.200  443.643  15.367  457.340  15.367  0.02   0.10   0.01  -0.01  -3.229675      5.124915 
1 1 1 21  8  6  o 177.122 2.2101 172.673 7.2000  7.2000  315.170  11.072  313.165  11.072  0.07   0.01   -0.18 -0.05  0.5658264      4.420172 
1 1 1 21  8  7  o 265.071 2.9664 258.486 152.200 152.200 696.819  22.239  712.139  22.239  -0.42  0.22   -0.27 0.39   -2.889709      5.932888 
1 1 1 21  8  8  f 241.652 2.8701 235.389 38.700  38.700  634.730  19.567  538.041  19.567  4.45   3.56   -0.29 -1.31  20.00580       5.740270 
1 1 1 21  8  9  o 69.071  2.5276 64.049  148.500 148.500 38.943   4.8679  57.555   4.8679  -1.45  0.89   -0.11 0.21   -13.47345      5.055176 
1 1 1 21  8  10 o 236.157 2.7753 230.241 251.800 251.800 528.783  18.517  589.965  18.517  -0.70  -2.13  0.39  -0.29  -12.95374      5.550655 
1 1 1 21  8  11 o 87.842  2.1321 83.524  165.300 165.300 77.408   5.2974  77.122   5.2974  -0.03  0.01   -0.39 0.22   0.1629868      4.264242 
1 1 1 21  8  12 o 138.624 2.2996 134.813 13.100  13.100  171.091  8.9721  215.092  8.9721  3.07   0.72   -0.48 -0.24  -15.87083      4.599151 
1 1 1 21  8  13 o 121.677 2.2912 117.605 156.500 156.500 177.772  7.7790  121.458  7.7790  -4.87  2.12   -0.49 0.52   23.14084       4.582467 
1 1 1 21  8  14 o 121.685 2.1907 117.239 240.400 240.400 168.036  7.4927  129.762  7.4927  -2.10  -3.69  0.49  -0.82  15.72701       4.381360 
1 1 1 21  8  15 o 268.711 3.2789 261.906 45.500  45.500  746.500  24.912  702.928  24.912  0.18   0.18   0.00  -0.02  8.107635       6.557775 
1 1 1 21  8  16 o 76.457  2.9982 68.877  109.000 109.000 47.963   6.3950  70.345   6.3950  -0.58  1.69   0.20  0.16   -14.63744      5.996400 
1 1 1 21  8  17 o 134.863 2.3734 130.996 174.700 174.700 164.600  9.0199  200.727  9.0199  -1.56  0.15   -0.21 0.04   -13.39404      4.746789 
1 1 1 21  8  18 o 123.270 2.4230 120.180 46.200  46.200  154.626  8.4472  149.949  8.4472  0.08   0.08   0.00  -0.05  1.897041       4.845945 
1 1 1 21  8  19 o 182.940 2.7302 178.304 26.400  26.400  338.602  14.126  332.589  14.126  0.04   0.02   -0.01 -0.01  1.643494       5.460319 
1 1 1 21  8  20 f 119.577 2.3432 116.533 96.000  96.000  162.596  7.8745  125.228  7.8745  -0.15  1.48   0.14  0.03   15.62509       4.686431 
1 1 1 21  8  21 o 262.895 3.3570 256.237 106.100 106.100 704.694  24.960  684.554  24.960  -0.03  0.11   0.02  0.01   3.830353       6.713920 
1 1 1 21  8  22 o 310.675 3.8252 302.804 240.300 240.300 938.924  33.598  1005.98  33.598  -0.12  -0.21  0.01  -0.01  -10.79141      7.650434 
1 1 1 21  8  23 o 80.563  2.8070 77.197  212.900 212.900 63.712   6.3950  66.671   6.3950  -0.03  -0.02  -0.00 -0.00  -1.836365      5.614017 
1 1 1 21  8  24 o 73.730  2.8226 68.811  346.400 346.400 59.369   5.8701  50.063   5.8701  0.11   -0.03  -0.01 0.00   6.310966       5.645145 
1 1 1 21  8  25 o 175.694 2.7394 171.234 253.300 253.300 325.240  13.601  295.651  13.601  -0.13  -0.43  0.04  -0.03  8.420563       5.478777 
1 1 1 21  8  26 o 97.542  3.8060 94.162  157.400 157.400 97.787   10.499  94.589   10.499  -0.03  0.01   -0.01 0.01   1.639046       7.612043 
1 1 1 21  8  27 o 65.738  4.7189 61.304  0.0000  0.0000  43.620   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  8  28 o 124.253 5.1852 121.106 0.0000  0.0000  156.249  12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  8  29 o 23.364  9.5819 10.157  0.0000  0.0000  2.3385   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  8  30 o 56.270  7.6756 51.858  0.0000  0.0000  32.691   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  8  31 o 56.813  6.1321 52.921  0.0000  0.0000  33.025   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  8  32 o 25.460  12.386 18.012  0.0000  0.0000  -29.0640 20.092  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  8  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  8  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  8  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  9  0  o 90.324  1.9685 82.530  267.300 267.300 89.817   5.0110  73.925   5.0110  -0.08  -1.67  0.44  -0.04  8.797325       3.936916 
1 1 1 21  9  1  o 191.688 2.8454 186.004 96.000  96.000  351.536  15.415  385.515  15.415  -0.13  1.28   0.34  0.07   -8.863251      5.690867 
1 1 1 21  9  2  o 99.426  2.1303 91.492  3.3000  3.3000  117.640  5.9178  81.942   5.9178  3.35   0.19   -0.45 -0.05  17.95189       4.260512 
1 1 1 21  9  3  o 188.569 3.5713 183.627 186.900 186.900 346.954  19.042  367.046  19.042  -0.59  -0.07  -0.26 -0.06  -5.327454      7.142591 
1 1 1 21  9  4  o 160.691 2.2285 155.849 235.200 235.200 227.405  10.070  291.785  10.070  -1.85  -2.65  0.12  -0.33  -20.03214      4.457027 
1 1 1 21  9  5  o 166.849 2.1749 163.010 190.200 190.200 271.073  10.261  286.583  10.261  -0.99  -0.18  -0.58 -0.21  -4.647995      4.349737 
1 1 1 21  9  6  o 81.652  2.1988 75.187  337.300 337.300 60.228   5.0588  73.638   5.0588  1.05   -0.44  -0.18 0.18   -8.211945      4.397524 
1 1 1 21  9  7  o 162.420 2.1725 157.161 157.700 157.700 253.606  9.9743  274.938  9.9743  -0.21  0.09   -0.01 0.01   -6.567139      4.345066 
1 1 1 21  9  8  o 53.920  2.6978 43.653  177.900 177.900 31.546   4.1043  26.821   4.1043  -0.67  0.02   -0.36 0.03   4.381195       5.395686 
1 1 1 21  9  9  f 297.087 3.1772 289.658 346.800 346.800 846.196  26.678  925.131  26.678  1.88   -0.44  -0.35 0.17   -13.28494      6.354434 
1 1 1 21  9  10 o 77.000  2.1282 72.591  197.700 197.700 62.805   4.6292  56.028   4.6292  -0.11  -0.04  -0.01 -0.01  4.400558       4.256352 
1 1 1 21  9  11 o 118.424 2.2039 114.084 346.500 346.500 125.610  7.3495  156.105  7.3495  2.87   -0.69  -0.62 0.31   -12.87560      4.407866 
1 1 1 21  9  12 o 144.352 2.2437 140.148 139.500 139.500 185.408  9.1153  233.371  9.1153  -2.07  1.76   -0.06 0.35   -16.61316      4.487381 
1 1 1 21  9  13 o 147.230 2.0989 143.499 63.900  63.900  207.218  8.7335  227.167  8.7335  0.11   0.22   0.01  -0.01  -6.774612      4.197789 
1 1 1 21  9  14 o 59.866  2.6794 56.012  135.100 135.100 34.409   4.5338  37.463   4.5338  -0.26  0.25   -0.00 0.31   -2.550987      5.358743 
1 1 1 21  9  15 o 214.356 2.9851 208.828 176.100 176.100 442.832  18.087  479.293  18.087  -0.97  0.07   -0.25 0.03   -8.504791      5.970105 
1 1 1 21  9  16 o 18.646  7.4803 10.082  0.0000  0.0000  1.6703   4.2474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  9  17 o 233.073 3.1093 227.160 208.400 208.400 515.277  20.474  575.886  20.474  -0.96  -0.52  -0.08 -0.12  -13.00227      6.218626 
1 1 1 21  9  18 f 58.136  3.5477 46.739  298.300 298.300 28.634   5.7746  39.754   5.7746  0.42   -0.77  0.11  0.16   -9.563606      7.095426 
1 1 1 21  9  19 o 113.654 2.5839 110.258 10.100  10.100  126.183  8.3040  132.959  8.3040  0.12   0.02   -0.03 -0.01  -2.981331      5.167709 
1 1 1 21  9  20 o 94.693  2.4957 88.553  337.200 337.200 86.953   6.6814  92.967   6.6814  0.13   -0.05  -0.02 0.02   -3.175125      4.991333 
1 1 1 21  9  21 o 151.100 2.6287 147.223 51.800  51.800  213.899  11.215  244.920  11.215  0.63   0.80   0.04  -0.17  -10.26495      5.257486 
1 1 1 21  9  22 o 86.042  2.6682 80.448  273.700 273.700 76.931   6.4905  71.777   6.4905  0.01   -0.11  0.03  0.00   2.995155       5.336377 
1 1 1 21  9  23 o 190.294 2.9905 185.473 124.400 124.400 347.622  16.083  381.125  16.083  -0.14  0.21   0.01  0.01   -8.802780      5.981046 
1 1 1 21  9  24 o 51.643  5.5447 44.844  0.0000  0.0000  26.964   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  9  25 o 20.667  8.9850 13.326  0.0000  0.0000  -0.8113  6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  9  26 o 142.742 3.5515 139.128 144.500 144.500 229.696  14.269  183.499  14.269  -0.17  0.12   -0.00 0.00   16.18201       7.102932 
1 1 1 21  9  27 o 20.119  9.0104 10.193  0.0000  0.0000  -2.8634  7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  9  28 o 77.513  5.5412 74.852  0.0000  0.0000  60.991   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  9  29 o 119.444 5.2341 116.419 0.0000  0.0000  144.938  12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  9  30 o 37.083  10.436 32.553  0.0000  0.0000  15.129   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  9  31 o 67.555  16.217 64.028  0.0000  0.0000  55.551   21.667  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  9  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  9  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  9  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  10 0  o 98.541  2.0047 91.460  199.800 199.800 93.157   5.5837  101.366  5.5837  -0.82  -0.30  -0.42 -0.34  -4.165024      4.009412 
1 1 1 21  10 1  o 229.785 3.2932 223.775 179.400 179.400 501.580  21.380  558.563  21.380  -2.24  0.02   -0.63 0.01   -12.39914      6.586481 
1 1 1 21  10 2  o 213.312 3.0335 207.864 44.200  44.200  483.588  18.278  429.708  18.278  0.66   0.64   -0.00 -0.09  12.62947       6.067029 
1 1 1 21  10 3  o 107.999 2.0336 103.220 294.600 294.600 110.147  6.2041  123.605  6.2041  0.41   -0.90  0.21  0.24   -6.230713      4.067136 
1 1 1 21  10 4  o 213.711 2.7239 208.527 9.9000  9.9000  457.578  16.465  457.865  16.465  0.01   0.00   -0.42 -0.15  -0.6700134E-01 5.447715 
1 1 1 21  10 5  o 165.925 2.3287 162.237 350.100 350.100 274.652  10.929  276.847  10.929  0.18   -0.03  -1.02 0.37   -0.6615448     4.657461 
1 1 1 21  10 6  o 271.992 3.0847 265.197 13.100  13.100  715.002  23.719  769.217  23.719  1.10   0.26   -0.21 -0.10  -9.966217      6.169382 
1 1 1 21  10 7  f 112.786 2.0945 105.857 37.800  37.800  126.421  6.6814  128.330  6.6814  0.12   0.09   -0.10 -0.40  -0.8462830     4.188936 
1 1 1 21  10 8  o 74.768  2.0605 70.536  28.700  28.700  61.373   4.3429  50.826   4.3429  0.93   0.51   -0.15 -0.24  7.053200       4.120979 
1 1 1 21  10 9  o 156.064 2.2434 152.104 119.600 119.600 224.780  9.8789  263.914  9.8789  -0.75  1.32   0.10  0.17   -12.53775      4.486858 
1 1 1 21  10 10 o 86.393  2.5253 78.939  203.900 203.900 69.057   6.1564  80.749   6.1564  -1.15  -0.51  -0.34 -0.37  -6.767021      5.050514 
1 1 1 21  10 11 o 45.702  3.1389 39.892  28.600  28.600  24.864   4.0088  17.372   4.0088  0.31   0.17   -0.02 -0.03  8.197342       6.277899 
1 1 1 21  10 12 o 221.543 2.7816 215.949 134.500 134.500 472.421  17.419  512.175  17.419  -0.24  0.25   0.00  0.03   -8.972122      5.563204 
1 1 1 21  10 13 o 58.611  2.8891 52.985  249.700 249.700 23.671   4.5815  47.247   4.5815  -0.62  -1.67  0.11  -0.09  -20.11205      5.778188 
1 1 1 21  10 14 o 111.512 2.1638 99.166  244.200 244.200 125.132  6.8245  123.987  6.8245  -0.03  -0.05  0.13  -0.16  0.5135803      4.327550 
1 1 1 21  10 15 o 100.427 2.4869 95.779  212.000 212.000 87.860   7.0154  115.254  7.0154  -0.93  -0.58  -0.05 -0.10  -13.63857      4.973876 
1 1 1 21  10 16 o 89.575  2.2233 84.520  32.600  32.600  78.363   5.6314  82.467   5.6314  0.18   0.11   -0.05 -0.11  -2.290962      4.446543 
1 1 1 21  10 17 o 131.085 2.4098 127.284 296.500 296.500 181.829  8.9244  162.978  8.9244  0.17   -0.34  0.03  0.04   7.190392       4.819507 
1 1 1 21  10 18 o 120.510 2.5065 117.116 158.800 158.800 147.945  8.5426  143.411  8.5426  -0.17  0.07   -0.11 0.10   1.881081       5.012950 
1 1 1 21  10 19 o 148.992 2.5485 145.228 49.200  49.200  218.338  10.738  227.214  10.738  0.13   0.15   0.01  -0.08  -2.978912      5.096902 
1 1 1 21  10 20 o 109.052 2.3719 102.971 294.100 294.100 110.911  7.3018  127.996  7.3018  0.19   -0.42  0.04  0.04   -7.833527      4.743737 
1 1 1 21  10 21 f 102.278 2.4268 98.551  293.500 293.500 100.555  7.0154  109.527  7.0154  0.04   -0.10  0.01  0.01   -4.386139      4.853520 
1 1 1 21  10 22 o 125.582 2.5729 122.381 191.000 191.000 125.419  8.9721  195.287  8.9721  -2.44  -0.48  -0.13 -0.05  -27.81770      5.145892 
1 1 1 21  10 23 o 90.155  3.7365 86.240  237.700 237.700 67.530   9.4016  98.168   9.4016  -0.37  -0.59  0.02  -0.04  -16.99240      7.473008 
1 1 1 21  10 24 o 111.562 4.5773 107.402 0.0000  0.0000  125.562  10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  10 25 o 105.304 3.5537 102.634 215.100 215.100 123.176  10.547  101.605  10.547  -0.23  -0.16  -0.01 -0.01  10.24241       7.107421 
1 1 1 21  10 26 o 64.389  6.4854 58.307  0.0000  0.0000  42.331   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  10 27 o 78.870  5.8997 73.559  0.0000  0.0000  63.330   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  10 28 o 117.891 5.0804 114.905 0.0000  0.0000  141.168  11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  10 29 o 41.812  9.0447 33.601  0.0000  0.0000  19.042   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  10 30 o 83.603  4.4240 80.426  0.0000  0.0000  70.823   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  10 31 o 51.097  16.301 45.952  0.0000  0.0000  31.927   18.756  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  10 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  10 33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  11 0  o 113.713 1.9145 109.286 201.000 201.000 132.387  6.1564  126.564  6.1564  -0.12  -0.05  -0.02 -0.02  2.560097       3.828988 
1 1 1 21  11 1  o 229.878 3.1943 224.123 14.500  14.500  512.318  20.760  548.350  20.760  1.40   0.36   -0.55 -0.31  -7.837128      6.388562 
1 1 1 21  11 2  o 40.947  3.2142 27.294  134.000 134.000 16.894   3.7225  16.751   3.7225  -0.01  0.01   0.01  0.17   0.1748314      6.428359 
1 1 1 21  11 3  o 147.533 2.2529 141.582 184.900 184.900 243.918  9.3539  193.569  9.3539  -3.72  -0.32  -0.63 -0.11  17.06360       4.505768 
1 1 1 21  11 4  o 86.274  2.4650 80.715  127.900 127.900 76.740   6.0132  72.445   6.0132  -0.16  0.21   0.04  0.16   2.489258       4.930025 
1 1 1 21  11 5  o 106.067 2.0448 100.466 139.200 139.200 101.080  6.1087  124.846  6.1087  -0.95  0.82   -0.02 0.15   -11.20361      4.089511 
1 1 1 21  11 6  f 211.998 2.7636 206.634 208.800 208.800 431.951  16.560  469.462  16.560  -0.16  -0.09  -0.00 -0.01  -8.847046      5.527184 
1 1 1 21  11 7  o 104.808 2.4323 100.386 351.200 351.200 114.347  7.2063  105.852  7.2063  0.77   -0.12  -0.58 0.18   4.052589       4.864610 
1 1 1 21  11 8  o 31.640  4.1378 22.060  203.600 203.600 7.8267   3.5793  12.981   3.5793  -0.38  -0.16  -0.04 -0.05  -8.623724      8.275637 
1 1 1 21  11 9  o 169.413 2.3010 165.167 236.200 236.200 281.954  11.024  293.217  11.024  -0.19  -0.29  0.07  -0.16  -3.324112      4.602053 
1 1 1 21  11 10 o 122.026 2.2430 116.458 196.900 196.900 140.500  7.7313  158.110  7.7313  -0.47  -0.14  -0.06 -0.04  -7.215736      4.485949 
1 1 1 21  11 11 o 93.448  2.3209 88.717  145.000 145.000 96.975   6.1087  78.506   6.1087  -1.00  0.70   -0.08 0.22   9.882088       4.641783 
1 1 1 21  11 12 o 64.456  2.6394 59.296  274.100 274.100 57.985   4.5815  28.014   4.5815  0.19   -2.68  0.23  0.03   23.24903       5.278887 
1 1 1 21  11 13 o 28.313  4.5089 7.5797  39.500  39.500  5.1065   3.6748  11.597   3.6748  0.39   0.32   -0.01 -0.06  -11.27612      9.017877 
1 1 1 21  11 14 o 115.133 2.1983 110.828 72.600  72.600  131.862  7.1586  133.818  7.1586  0.04   0.14   0.39  -0.27  -0.8497467     4.396653 
1 1 1 21  11 15 f 65.110  2.7188 52.989  131.400 131.400 36.318   4.9633  49.251   4.9633  -0.33  0.37   0.01  0.04   -9.931885      5.437560 
1 1 1 21  11 16 o 114.833 2.1182 110.265 153.600 153.600 139.450  6.8723  125.085  6.8723  -0.50  0.25   -0.07 0.09   6.254723       4.236448 
1 1 1 21  11 17 o 77.095  2.5329 69.828  242.300 242.300 52.162   5.4883  67.625   5.4883  -0.36  -0.69  0.06  -0.08  -10.02827      5.065835 
1 1 1 21  11 18 f 102.395 3.3065 98.984  95.400  95.400  126.183  9.4494  86.667   9.4494  -0.25  2.59   0.38  0.07   19.29572       6.613070 
1 1 1 21  11 19 o 190.044 2.7976 185.236 290.900 290.900 352.872  15.033  373.250  15.033  0.09   -0.24  0.03  0.03   -5.361450      5.595118 
1 1 1 21  11 20 o 22.727  7.6376 8.2509  0.0000  0.0000  4.9633   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  11 21 o 168.366 2.6711 164.088 71.400  71.400  250.933  12.647  321.279  12.647  0.46   1.36   0.07  -0.05  -20.89061      5.342238 
1 1 1 21  11 22 o 29.135  8.7339 15.203  0.0000  0.0000  8.8767   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  11 23 o 129.227 3.5256 125.996 276.500 276.500 193.235  12.790  146.036  12.790  0.15   -1.29  0.10  0.02   18.26212       7.051146 
1 1 1 21  11 24 o 156.758 3.3046 152.779 251.400 251.400 251.267  14.651  245.540  14.651  -0.04  -0.11  0.06  -0.04  1.826675       6.609291 
1 1 1 21  11 25 o 131.952 5.1177 128.610 0.0000  0.0000  176.388  13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  11 26 o 36.260  8.7699 29.570  0.0000  0.0000  14.269   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  11 27 o 23.942  9.8704 11.528  0.0000  0.0000  2.4817   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  11 28 o 41.599  9.8843 37.369  0.0000  0.0000  19.137   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  11 29 o 57.831  7.6747 52.507  0.0000  0.0000  34.791   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  11 30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  11 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  11 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  12 0  o 84.238  2.5043 71.119  125.000 125.000 72.827   5.9655  69.439   5.9655  -0.13  0.18   0.07  0.20   2.011208       5.008597 
1 1 1 21  12 1  f 179.751 2.2727 175.245 340.000 340.000 335.071  11.549  312.545  11.549  0.40   -0.15  -0.05 0.05   6.265823       4.545331 
1 1 1 21  12 2  o 38.514  4.0196 14.291  225.600 225.600 10.786   4.1043  20.235   4.1043  -0.56  -0.57  0.00  -0.11  -12.76820      8.039208 
1 1 1 21  12 3  f 60.210  2.5278 53.700  244.000 244.000 33.598   4.2952  39.181   4.2952  -0.26  -0.54  0.17  -0.22  -4.636887      5.055501 
1 1 1 21  12 4  o 192.929 2.8512 188.038 338.500 338.500 376.973  15.558  369.671  15.558  0.08   -0.03  -0.03 0.03   1.892365       5.702397 
1 1 1 21  12 5  o 163.877 2.7109 159.690 280.400 280.400 254.847  12.551  284.101  12.551  0.16   -0.86  0.16  0.06   -8.925858      5.421794 
1 1 1 21  12 6  o 167.847 2.3932 163.610 319.600 319.600 290.353  11.358  274.414  11.358  0.19   -0.16  -0.01 0.04   4.748337       4.786490 
1 1 1 21  12 7  o 192.860 2.5197 187.980 217.300 217.300 374.586  13.745  371.150  13.745  -0.02  -0.01  -0.00 -0.01  0.8908234      5.039376 
1 1 1 21  12 8  o 34.233  3.6465 26.377  172.100 172.100 9.6403   3.3884  14.508   3.3884  -0.38  0.05   -0.06 0.02   -7.560034      7.293032 
1 1 1 21  12 9  o 66.606  2.2093 43.337  258.800 258.800 48.106   4.1520  40.947   4.1520  -0.12  -0.62  0.20  -0.08  5.373852       4.418643 
1 1 1 21  12 10 o 102.103 2.2069 98.106  109.400 109.400 93.873   6.3473  115.635  6.3473  -0.23  0.65   0.05  0.04   -10.65701      4.413797 
1 1 1 21  12 11 o 76.882  2.4499 73.186  52.600  52.600  48.154   5.2496  71.538   5.2496  0.87   1.14   0.04  -0.14  -15.20821      4.899738 
1 1 1 21  12 12 o 94.373  2.4301 89.999  231.200 231.200 101.700  6.4428  77.743   6.4428  -0.82  -1.02  0.04  -0.17  12.69296       4.860221 
1 1 1 21  12 13 o 146.977 2.3764 142.478 101.200 101.200 218.385  9.8789  214.949  9.8789  -0.02  0.08   0.07  0.03   1.168930       4.752841 
1 1 1 21  12 14 o 117.163 2.5949 114.131 329.800 329.800 130.621  8.5903  145.129  8.5903  0.36   -0.21  -0.04 0.07   -6.191429      5.189894 
1 1 1 21  12 15 o 150.456 2.4807 146.632 241.800 241.800 216.142  10.547  238.477  10.547  -0.53  -0.99  0.21  -0.31  -7.422409      4.961389 
1 1 1 21  12 16 f 144.264 2.4008 140.375 102.600 102.600 221.297  9.7834  196.814  9.7834  -0.29  1.29   0.35  0.17   8.485275       4.801544 
1 1 1 21  12 17 o 65.688  2.8135 62.096  19.500  19.500  48.440   5.2019  38.609   5.2019  0.35   0.13   -0.04 -0.03  7.483219       5.627011 
1 1 1 21  12 18 o 117.781 2.3701 114.758 111.000 111.000 151.285  7.8745  127.805  7.8745  -0.30  0.79   0.08  0.08   9.967758       4.740212 
1 1 1 21  12 19 o 163.770 2.4854 159.533 265.000 265.000 283.242  11.502  256.183  11.502  -0.09  -1.08  0.28  -0.05  8.261459       4.970728 
1 1 1 21  12 20 o 107.109 2.2450 102.688 103.400 103.400 104.229  6.7768  126.755  6.7768  -0.28  1.16   0.15  0.07   -10.51534      4.490086 
1 1 1 21  12 21 o 34.089  8.4350 26.335  0.0000  0.0000  12.456   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  12 22 o 72.204  4.9903 69.077  0.0000  0.0000  52.783   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  12 23 o 73.307  4.7850 69.409  0.0000  0.0000  54.358   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  12 24 o 70.123  5.3765 66.738  0.0000  0.0000  50.015   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  12 25 o 33.026  8.9525 29.135  0.0000  0.0000  11.836   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  12 26 o 65.418  5.7633 60.934  0.0000  0.0000  43.763   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  12 27 o 21.052  8.9303 14.152  0.0000  0.0000  0.7636   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  12 28 o 53.704  7.9090 48.375  0.0000  0.0000  30.209   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  12 29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  12 30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  13 0  o 222.596 3.0171 216.912 212.200 212.200 491.081  18.994  503.823  18.994  -0.29  -0.18  -0.12 -0.24  -2.862213      6.034148 
1 1 1 21  13 1  o 55.962  2.8237 45.967  136.100 136.100 35.841   4.4383  27.298   4.4383  -0.41  0.39   -0.00 0.10   7.632553       5.647377 
1 1 1 21  13 2  o 141.790 2.2744 138.360 230.300 230.300 193.235  9.1153  209.938  9.1153  -0.58  -0.70  0.07  -0.36  -5.890198      4.548735 
1 1 1 21  13 3  o 133.580 2.3500 130.027 349.800 349.800 157.680  8.8290  201.396  8.8290  2.38   -0.43  -0.32 0.12   -16.36298      4.700014 
1 1 1 21  13 4  o 92.002  2.1461 85.335  107.200 107.200 83.088   5.5837  86.571   5.5837  -0.00  0.01   0.00  0.00   -1.893349      4.292200 
1 1 1 21  13 5  o 258.726 2.9613 252.222 85.900  85.900  658.497  21.667  685.890  21.667  0.04   0.54   0.20  -0.03  -5.293976      5.922527 
1 1 1 21  13 6  o 115.987 2.2702 113.004 85.200  85.200  117.401  7.3972  153.528  7.3972  0.17   2.09   0.28  -0.05  -15.57383      4.540303 
1 1 1 21  13 7  o 117.904 2.1521 114.670 307.100 307.100 150.999  7.1586  128.139  7.1586  1.11   -1.47  0.15  0.52   9.694267       4.304149 
1 1 1 21  13 8  o 91.313  2.4594 88.582  95.600  95.600  79.986   6.3473  87.383   6.3473  -0.02  0.24   0.06  0.01   -4.050491      4.918844 
1 1 1 21  13 9  o 172.426 2.4668 168.065 241.600 241.600 289.494  12.026  307.200  12.026  -0.11  -0.20  0.02  -0.03  -5.134293      4.933623 
1 1 1 21  13 10 o 154.538 2.3474 150.613 101.700 101.700 239.766  10.261  239.336  10.261  -0.00  0.01   0.09  0.04   0.1389618      4.694893 
1 1 1 21  13 11 f 76.533  2.5967 73.639  117.500 117.500 66.861   5.5837  51.256   5.5837  -0.81  1.56   0.29  0.41   10.19542       5.193381 
1 1 1 21  13 12 o 88.203  2.4338 83.958  305.500 305.500 72.827   6.0610  83.517   6.0610  0.28   -0.39  0.03  0.10   -6.059982      4.867555 
1 1 1 21  13 13 o 49.558  2.5546 42.331  288.800 288.800 23.862   3.5793  25.485   3.5793  0.05   -0.14  0.11  0.09   -1.637100      5.109166 
1 1 1 21  13 14 o 148.876 2.3932 145.117 203.900 203.900 232.655  10.070  212.658  10.070  -0.38  -0.17  -0.04 -0.05  6.715759       4.786419 
1 1 1 21  13 15 o 69.463  2.5272 64.816  157.800 157.800 38.036   4.8679  60.180   4.8679  -1.07  0.44   -0.06 0.06   -15.93945      5.054350 
1 1 1 21  13 16 o 48.834  2.9618 42.059  238.200 238.200 27.728   4.0565  20.569   4.0565  -0.17  -0.27  0.02  -0.03  7.329556       5.923694 
1 1 1 21  13 17 o 57.195  2.4197 53.447  128.600 128.600 32.023   3.9134  33.741   3.9134  -0.12  0.15   0.05  0.22   -1.501930      4.839376 
1 1 1 21  13 18 o 58.833  2.9197 52.720  334.900 334.900 40.088   4.8201  30.018   4.8201  0.49   -0.23  -0.04 0.05   8.557877       5.839413 
1 1 1 21  13 19 o 85.393  2.2960 82.974  269.300 269.300 78.315   5.5360  68.436   5.5360  -0.01  -0.65  0.17  -0.00  5.784401       4.592066 
1 1 1 21  13 20 o 86.644  2.9990 84.068  171.300 171.300 75.452   7.3495  76.024   7.3495  -0.04  0.01   -0.19 0.06   -0.3304825     5.998013 
1 1 1 21  13 21 o 81.294  3.8745 78.664  0.0000  0.0000  66.623   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  13 22 f 43.202  6.4624 38.653  0.0000  0.0000  19.137   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  13 23 o 28.491  9.2441 21.445  0.0000  0.0000  8.3994   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  13 24 o 129.074 4.8806 125.808 0.0000  0.0000  169.325  12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  13 25 o 47.640  7.5634 42.328  0.0000  0.0000  23.576   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  13 26 o 59.944  6.4885 56.067  0.0000  0.0000  37.082   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  13 27 o 31.592  9.5453 27.566  0.0000  0.0000  10.881   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  13 28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  14 0  o 148.118 2.2103 144.392 98.200  98.200  224.542  9.2585  215.474  9.2585  -0.05  0.34   0.18  0.05   3.060928       4.420647 
1 1 1 21  14 1  o 91.138  2.6526 88.135  267.000 267.000 89.483   6.8245  77.504   6.8245  -0.03  -0.59  0.14  -0.01  6.571793       5.305280 
1 1 1 21  14 2  o 66.090  2.3777 60.261  300.700 300.700 46.531   4.4383  41.186   4.4383  0.14   -0.23  0.03  0.06   4.043800       4.755307 
1 1 1 21  14 3  o 83.358  2.4293 75.376  106.900 106.900 68.484   5.7269  70.966   5.7269  -0.02  0.06   0.02  0.01   -1.488548      4.858556 
1 1 1 21  14 4  o 84.056  2.3915 79.189  99.800  99.800  67.005   5.6792  74.879   5.6792  -0.14  0.79   0.44  0.16   -4.684097      4.783094 
1 1 1 21  14 5  o 76.697  2.2446 72.344  61.200  61.200  60.610   4.8679  57.412   4.8679  0.05   0.09   0.02  -0.03  2.084518       4.489170 
1 1 1 21  14 6  o 18.267  6.1632 1.8389  0.0000  0.0000  3.1498   2.6725  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  14 7  o 57.834  2.4216 50.382  259.200 259.200 33.407   3.9611  33.741   3.9611  -0.01  -0.03  0.21  -0.08  -0.2888184     4.843117 
1 1 1 21  14 8  o 144.399 2.3156 140.663 87.400  87.400  219.388  9.4494  199.391  9.4494  0.05   0.98   0.31  -0.03  6.923996       4.631234 
1 1 1 21  14 9  o 68.090  2.5301 64.304  298.200 298.200 44.240   4.8679  48.965   4.8679  0.16   -0.29  0.09  0.13   -3.469421      5.060105 
1 1 1 21  14 10 o 70.890  2.4328 67.125  133.200 133.200 54.262   4.8679  46.817   4.8679  -0.34  0.36   0.01  0.14   5.251030       4.865514 
1 1 1 21  14 11 o 51.878  2.4490 45.445  15.600  15.600  24.339   3.5793  29.875   3.5793  0.49   0.14   -0.13 -0.08  -5.335564      4.898034 
1 1 1 21  14 12 o 155.129 2.3882 151.284 60.200  60.200  222.108  10.452  262.244  10.452  0.80   1.40   0.13  -0.21  -12.93633      4.776472 
1 1 1 21  14 13 o 57.599  2.8132 52.442  99.900  99.900  32.405   4.5815  34.409   4.5815  -0.02  0.11   0.08  0.03   -1.739952      5.626311 
1 1 1 21  14 14 f 188.350 2.6517 183.658 118.000 118.000 354.972  14.126  358.885  14.126  -0.06  0.11   0.11  0.17   -1.038864      5.303389 
1 1 1 21  14 15 f 76.108  2.4314 73.601  163.500 163.500 47.104   5.1542  70.536   5.1542  -2.49  0.74   -0.33 0.22   -15.39423      4.862839 
1 1 1 21  14 16 o 92.344  2.2857 89.993  30.700  30.700  89.578   5.9655  81.942   5.9655  0.49   0.29   -0.12 -0.22  4.134438       4.571388 
1 1 1 21  14 17 o 57.875  2.5169 54.643  336.400 336.400 37.177   4.1043  30.400   4.1043  0.52   -0.23  -0.09 0.10   5.854660       5.033782 
1 1 1 21  14 18 o 133.226 2.4205 129.930 90.600  90.600  185.981  9.1153  171.377  9.1153  -0.01  0.70   0.23  0.01   5.480759       4.841082 
1 1 1 21  14 19 o 103.174 2.7835 100.548 21.000  21.000  101.509  8.1131  113.536  8.1131  0.49   0.19   -0.10 -0.09  -5.828278      5.567025 
1 1 1 21  14 20 o 71.170  4.7275 67.361  0.0000  0.0000  51.351   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  14 21 o 79.389  4.1779 77.156  0.0000  0.0000  63.759   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  14 22 o 74.837  4.9422 69.281  0.0000  0.0000  56.935   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  14 23 o 45.760  8.7092 41.091  0.0000  0.0000  22.669   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  14 24 o 88.751  6.2377 86.176  0.0000  0.0000  81.179   11.072  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  14 25 o 29.564  9.7100 21.308  0.0000  0.0000  9.2107   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  14 26 o 41.630  8.5477 33.695  0.0000  0.0000  18.946   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  15 0  f 80.271  2.4187 75.752  334.400 334.400 67.243   5.4883  62.232   5.4883  0.41   -0.19  -0.21 0.26   3.121323       4.837366 
1 1 1 21  15 1  o 29.130  6.8287 20.808  0.0000  0.0000  8.9721   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  15 2  o 50.371  2.6173 42.552  202.400 202.400 23.814   3.7225  27.250   3.7225  -0.47  -0.19  -0.27 -0.27  -3.410816      5.234584 
1 1 1 21  15 3  o 166.992 2.8242 162.668 301.600 301.600 261.432  13.315  300.375  13.315  0.89   -1.45  0.18  0.35   -11.66011      5.648402 
1 1 1 21  15 4  o 63.296  2.8531 59.693  253.100 253.100 39.229   5.1065  41.424   5.1065  -0.04  -0.14  0.11  -0.07  -1.734165      5.706292 
1 1 1 21  15 5  o 58.507  2.6966 53.973  284.700 284.700 30.448   4.4383  38.657   4.4383  0.16   -0.59  0.12  0.07   -7.014992      5.393109 
1 1 1 21  15 6  o 158.571 2.4048 154.576 357.600 357.600 251.554  10.786  253.749  10.786  0.04   -0.00  -0.07 0.01   -0.6922302     4.809608 
1 1 1 21  15 7  o 37.218  3.8818 26.762  294.600 294.600 19.233   3.8179  9.9743   3.8179  0.16   -0.35  0.01  0.02   12.92225       7.763575 
1 1 1 21  15 8  o 108.027 2.1245 105.397 37.900  37.900  114.872  6.4905  119.453  6.4905  0.23   0.18   -0.06 -0.22  -2.120544      4.249042 
1 1 1 21  15 9  o 85.664  2.3073 83.511  75.600  75.600  69.629   5.5837  77.933   5.5837  0.13   0.51   0.14  -0.08  -4.846870      4.614596 
1 1 1 21  15 10 o 83.451  2.3479 78.931  72.900  72.900  66.336   5.5360  73.734   5.5360  0.09   0.28   0.05  -0.03  -4.432076      4.695784 
1 1 1 21  15 11 o 22.027  5.8559 14.003  0.0000  0.0000  5.1065   2.6248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  15 12 o 90.922  2.1404 88.361  172.700 172.700 75.881   5.4883  90.533   5.4883  -0.77  0.10   -0.11 0.03   -8.057076      4.280861 
1 1 1 21  15 13 o 64.490  2.5379 59.601  191.300 191.300 41.711   4.6292  41.997   4.6292  -0.03  -0.01  -0.21 -0.09  -0.2220078     5.075757 
1 1 1 21  15 14 o 32.850  3.9952 24.403  0.0000  0.0000  10.881   2.6248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  15 15 o 50.942  2.8284 44.226  31.200  31.200  29.159   4.0565  23.385   4.0565  0.51   0.31   -0.08 -0.15  5.667778       5.656900 
1 1 1 21  15 16 o 113.754 2.4260 110.807 318.900 318.900 118.308  7.7790  142.934  7.7790  0.96   -0.84  -0.03 0.19   -10.82404      4.851959 
1 1 1 21  15 17 o 81.042  2.5217 76.683  162.700 162.700 69.582   5.7746  62.900   5.7746  -0.33  0.10   -0.08 0.06   4.122185       5.043375 
1 1 1 21  15 18 o 132.922 3.3929 129.557 0.0000  0.0000  178.059  9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  15 19 o 45.449  4.2003 38.655  0.0000  0.0000  20.903   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  15 20 o 112.529 3.8806 109.680 0.0000  0.0000  127.948  8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  15 21 o 29.391  6.9930 7.0978  0.0000  0.0000  9.3062   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  15 22 o 52.994  4.2776 49.239  0.0000  0.0000  28.491   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  15 23 o 35.383  7.8289 26.910  0.0000  0.0000  13.601   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  15 24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  16 0  o 39.168  4.0818 25.472  0.0000  0.0000  15.463   3.1975  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  16 1  o 70.030  2.5176 67.052  99.500  99.500  54.978   4.9633  44.002   4.9633  -0.16  0.94   0.20  0.07   7.837013       5.035146 
1 1 1 21  16 2  o 96.820  2.3087 94.427  86.100  86.100  103.609  6.2996  85.283   6.2996  0.07   1.06   0.17  -0.02  9.463982       4.617300 
1 1 1 21  16 3  o 68.556  2.5406 64.470  142.400 142.400 50.969   4.9156  43.763   4.9156  -0.36  0.28   -0.03 0.10   5.255798       5.081264 
1 1 1 21  16 4  o 79.997  2.6593 76.890  248.600 248.600 67.148   6.0132  61.803   6.0132  -0.25  -0.63  0.46  -0.42  3.340797       5.318649 
1 1 1 21  16 5  o 54.319  2.4542 49.658  253.900 253.900 30.114   3.7702  29.255   3.7702  -0.02  -0.07  0.11  -0.07  0.7907333      4.908325 
1 1 1 21  16 6  o 89.433  2.3209 86.453  257.300 257.300 81.942   5.8701  78.888   5.8701  -0.09  -0.39  0.68  -0.32  1.707619       4.641843 
1 1 1 21  16 7  o 94.636  2.4481 91.905  312.200 312.200 97.166   6.5382  83.279   6.5382  0.53   -0.58  0.02  0.16   7.337418       4.896263 
1 1 1 21  16 8  o 21.590  6.1955 15.745  0.0000  0.0000  4.8679   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  16 9  o 77.285  2.2418 74.863  205.200 205.200 52.353   4.8679  68.293   4.8679  -0.88  -0.41  -0.07 -0.09  -10.31233      4.483602 
1 1 1 21  16 10 o 57.062  2.5100 48.566  78.000  78.000  38.466   4.0088  27.585   4.0088  0.27   1.27   0.24  -0.11  9.534431       5.020031 
1 1 1 21  16 11 o 70.406  2.5030 67.729  91.600  91.600  55.360   4.9633  44.813   4.9633  -0.02  0.66   0.11  0.01   7.490135       5.005987 
1 1 1 21  16 12 o 87.811  2.4214 85.532  110.900 110.900 78.983   6.0132  76.359   6.0132  -0.03  0.07   0.02  0.02   1.494598       4.842756 
1 1 1 21  16 13 o 87.719  2.5648 84.810  309.100 309.100 71.395   6.3473  84.042   6.3473  0.32   -0.39  0.01  0.07   -7.208702      5.129538 
1 1 1 21  16 14 o 128.330 2.4730 125.077 231.300 231.300 171.854  8.9721  160.353  8.9721  -0.10  -0.13  0.00  -0.02  4.481239       4.945967 
1 1 1 21  16 15 o 121.396 2.3505 118.310 44.700  44.700  142.409  8.0654  154.674  8.0654  0.16   0.16   -0.00 -0.03  -5.051682      4.700963 
1 1 1 21  16 16 o 143.223 3.3488 139.595 0.0000  0.0000  206.693  9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  16 17 o 135.019 3.2872 131.599 0.0000  0.0000  183.738  8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  16 18 o 17.227  7.6975 6.2992  0.0000  0.0000  -1.8612  5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  16 19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  16 20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  16 21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 21  17 0  o 77.196  2.6467 74.424  144.700 144.700 57.460   5.7746  62.805   5.7746  -0.19  0.14   -0.02 0.07   -3.462029      5.293480 
1 1 1 21  17 1  o 118.610 2.3454 115.518 40.100  40.100  125.371  7.8267  158.874  7.8267  1.31   1.11   -0.03 -0.20  -14.12283      4.690871 
1 1 1 21  17 2  o 15.881  6.1319 3.0854  0.0000  0.0000  1.7181   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  17 3  o 66.084  2.6327 62.639  41.400  41.400  41.759   4.9156  46.388   4.9156  0.29   0.26   -0.02 -0.18  -3.502563      5.265308 
1 1 1 21  17 4  o 24.739  5.7878 14.645  0.0000  0.0000  6.4905   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  17 5  o 24.115  7.3503 15.542  0.0000  0.0000  6.0610   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  17 6  o 31.678  5.2729 12.464  0.0000  0.0000  10.213   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  17 7  o 84.087  2.5175 81.717  47.700  47.700  88.433   5.8701  55.980   5.8701  1.65   1.82   0.02  -0.23  19.29692       5.034952 
1 1 1 21  17 8  o 51.580  2.7498 42.852  292.700 292.700 25.723   4.0088  28.062   4.0088  0.13   -0.30  0.23  0.23   -2.266838      5.499621 
1 1 1 21  17 9  o 75.198  2.6165 72.373  299.800 299.800 50.588   5.5360  63.950   5.5360  0.42   -0.73  0.07  0.11   -8.885094      5.233011 
1 1 1 21  17 10 o 144.728 2.5125 141.020 116.000 116.000 240.863  10.213  183.547  10.213  -0.99  2.04   0.12  0.15   19.80144       5.024971 
1 1 1 21  17 11 o 14.998  6.2978 1.8412  0.0000  0.0000  0.4295   3.1975  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  17 12 o 31.947  8.7211 26.588  0.0000  0.0000  11.120   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  17 13 o 44.269  6.2526 35.172  0.0000  0.0000  20.187   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  17 14 o 18.611  7.9325 13.619  0.0000  0.0000  0.3818   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  17 15 o 69.953  8.9372 64.815  0.0000  0.0000  52.019   12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  17 16 o 95.695  7.4557 91.665  0.0000  0.0000  95.639   14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  17 17 o 26.675  11.731 15.352  0.0000  0.0000  -0.3818  12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  18 0  o 84.210  2.5112 81.902  346.300 346.300 88.242   5.8701  56.553   5.8701  1.91   -0.47  -0.14 0.07   18.81534       5.022406 
1 1 1 21  18 1  o 68.800  2.7041 64.469  86.400  86.400  44.145   5.2496  51.637   5.2496  0.01   0.23   0.03  -0.00  -5.445236      5.408112 
1 1 1 21  18 2  o 97.888  2.3798 95.409  359.600 359.600 99.982   6.5859  93.253   6.5859  0.13   -0.00  -0.02 0.00   3.437157       4.759642 
1 1 1 21  18 3  o 64.745  2.7394 61.035  110.300 110.300 44.670   5.0110  40.136   5.0110  -0.11  0.31   0.10  0.09   3.501247       5.478732 
1 1 1 21  18 4  o 50.160  3.8533 45.969  0.0000  0.0000  25.437   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  18 5  o 55.524  4.7273 51.537  0.0000  0.0000  31.355   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  18 6  o 35.836  6.7724 21.819  0.0000  0.0000  13.697   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  18 7  o 25.392  8.5193 19.440  0.0000  0.0000  6.5382   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  18 8  f 21.600  9.1061 14.286  0.0000  0.0000  1.2408   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  18 9  o 72.497  5.3322 68.637  0.0000  0.0000  53.737   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  18 10 o 56.193  7.0916 48.042  0.0000  0.0000  32.834   7.9699  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  18 11 o 52.816  7.0480 45.815  0.0000  0.0000  29.016   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  18 12 o 66.019  5.8915 61.586  0.0000  0.0000  44.861   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  19 0  o 90.023  4.3471 87.569  0.0000  0.0000  82.324   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  19 1  o 62.644  4.9138 57.742  0.0000  0.0000  40.041   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  19 2  o 53.796  6.1656 49.456  0.0000  0.0000  29.875   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  19 3  o 55.797  7.0136 32.185  0.0000  0.0000  32.452   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 21  19 4  o 65.498  5.8655 60.733  0.0000  0.0000  44.193   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  0  0  o 38.557  4.4322 29.180  0.0000  0.0000  15.463   3.3407  15.463   3.3407  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  1  o 109.947 3.0436 109.931 0.0000  0.0000  121.219  6.6814  121.219  6.6814  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  2  o 102.972 2.6456 102.891 0.0000  0.0000  106.282  5.4405  106.282  5.4405  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  3  o 57.731  4.0070 54.147  0.0000  0.0000  33.836   4.5815  33.836   4.5815  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  4  o 33.778  7.2464 32.149  0.0000  0.0000  12.885   4.2952  12.885   4.2952  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  5  o 75.846  5.0479 75.069  0.0000  0.0000  58.367   7.5881  58.367   7.5881  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  6  o 166.080 5.0823 166.080 0.0000  0.0000  276.991  16.847  276.991  16.847  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  7  o 245.196 7.0979 245.196 0.0000  0.0000  604.378  34.743  604.378  34.743  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  8  o 130.338 4.5894 130.338 0.0000  0.0000  170.709  11.931  170.709  11.931  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  9  f 84.488  4.3168 39.370  0.0000  0.0000  72.016   7.2541  72.016   7.2541  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  10 o 33.424  9.4878 14.283  0.0000  0.0000  13.601   5.4883  13.601   5.4883  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  11 o 31.117  10.994 15.455  0.0000  0.0000  12.790   6.2041  12.790   6.2041  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  12 o 51.366  6.7002 39.408  0.0000  0.0000  26.916   6.8723  26.916   6.8723  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  13 o 260.543 6.3001 260.543 0.0000  0.0000  681.834  32.786  681.834  32.786  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  14 f 163.811 4.5819 163.811 0.0000  0.0000  269.355  14.985  269.355  14.985  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  15 o 427.154 9.7089 427.154 0.0000  0.0000  1839.95  82.849  1839.95  82.849  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  16 o 149.354 4.8522 149.076 0.0000  0.0000  224.160  14.460  224.160  14.460  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  17 o 259.798 6.3644 259.798 0.0000  0.0000  678.159  33.025  678.159  33.025  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  18 o 15.257  9.5419 6.5794  0.0000  0.0000  1.6226   5.8223  1.6226   5.8223  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  19 f 239.468 5.9871 239.468 0.0000  0.0000  576.030  28.634  576.030  28.634  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  20 o 24.986  12.883 11.215  0.0000  0.0000  9.3062   8.1608  9.3062   8.1608  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  21 o 15.516  10.280 2.5946  0.0000  0.0000  -1.2408  8.0176  -1.2408  8.0176  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  22 o 156.961 5.3038 156.961 0.0000  0.0000  247.783  16.608  247.783  16.608  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  23 o 91.372  5.6062 91.335  0.0000  0.0000  84.663   10.165  84.663   10.165  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  24 o 62.159  8.6930 33.203  0.0000  0.0000  40.088   10.547  40.088   10.547  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  25 o 103.941 4.8203 103.861 0.0000  0.0000  109.002  9.9743  109.002  9.9743  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  26 o 12.029  8.6266 3.1426  0.0000  0.0000  -11.3106 8.7335  -11.3106 8.7335  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  27 o 88.193  6.7336 88.106  0.0000  0.0000  79.604   11.740  79.604   11.740  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  28 o 172.853 5.7568 172.853 0.0000  0.0000  301.282  19.853  301.282  19.853  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  29 o 18.405  12.047 13.224  0.0000  0.0000  -0.2386  10.595  -0.2386  10.595  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  30 f 86.307  5.7758 86.180  0.0000  0.0000  75.977   9.8789  75.977   9.8789  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  31 o 71.360  6.0352 71.330  0.0000  0.0000  52.401   8.4949  52.401   8.4949  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  32 o 98.353  13.488 98.353  0.0000  0.0000  103.561  26.057  103.561  26.057  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  33 o 107.824 8.4908 107.824 0.0000  0.0000  120.599  18.087  120.599  18.087  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 22  0  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  0  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  0  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  0  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  0  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  1  0  o 175.008 1.8416 169.670 263.900 263.900 302.284  9.1153  310.732  9.1153  -0.06  -0.52  0.49  -0.11  -2.413361      3.683241 
1 1 1 22  1  1  o 66.469  1.5579 60.456  123.800 123.800 50.015   2.9112  38.752   2.9112  -1.71  2.55   0.50  1.20   8.472263       3.115872 
1 1 1 22  1  2  o 177.554 2.1777 168.931 215.900 215.900 302.284  10.929  329.153  10.929  -2.02  -1.46  -0.42 -1.26  -7.566345      4.355348 
1 1 1 22  1  3  o 84.708  1.6876 78.391  88.600  88.600  83.040   4.0088  61.373   4.0088  0.06   2.38   0.36  -0.02  12.78912       3.375167 
1 1 1 22  1  4  o 331.219 3.6627 322.825 198.600 198.600 1099.52  34.314  1101.09  34.314  -0.01  -0.00  -0.02 -0.01  -0.2377319     7.325482 
1 1 1 22  1  5  o 131.053 2.3179 124.032 316.200 316.200 175.720  8.5903  168.227  8.5903  0.13   -0.13  -0.00 0.05   2.858643       4.635795 
1 1 1 22  1  6  o 172.672 2.6532 167.864 33.200  33.200  277.802  12.933  320.181  12.933  1.89   1.24   -0.20 -0.45  -12.27155      5.306314 
1 1 1 22  1  7  o 181.413 2.6978 176.618 300.200 300.200 337.409  13.840  321.947  13.840  0.30   -0.51  0.14  0.25   4.261719       5.395642 
1 1 1 22  1  8  o 123.347 2.1635 118.252 64.800  64.800  144.508  7.5404  160.305  7.5404  0.31   0.66   0.10  -0.12  -6.403343      4.327028 
1 1 1 22  1  9  o 171.198 2.4756 165.296 126.900 126.900 280.713  11.979  306.579  11.979  -0.49  0.65   0.05  0.16   -7.554520      4.951237 
1 1 1 22  1  10 o 107.245 2.0970 98.966  166.900 166.900 106.616  6.3473  123.987  6.3473  -0.69  0.16   -0.09 0.04   -8.098976      4.193961 
1 1 1 22  1  11 o 218.606 2.8182 213.049 19.100  19.100  464.594  17.419  493.324  17.419  0.31   0.11   -0.03 -0.02  -6.571152      5.636382 
1 1 1 22  1  12 o 202.387 2.7012 197.268 140.900 140.900 411.954  15.463  408.852  15.463  -0.03  0.02   -0.01 0.03   0.7663727      5.402413 
1 1 1 22  1  13 f 49.609  3.3262 36.308  329.700 329.700 21.189   4.6292  28.444   4.6292  0.45   -0.26  -0.05 0.08   -7.311237      6.652350 
1 1 1 22  1  14 o 59.957  2.8851 53.359  145.600 145.600 40.327   4.8679  31.975   4.8679  -0.57  0.39   -0.06 0.15   6.964802       5.770119 
1 1 1 22  1  15 o 84.486  2.4123 80.992  242.200 242.200 57.985   5.6792  86.428   5.6792  -0.95  -1.79  0.12  -0.17  -16.83321      4.824569 
1 1 1 22  1  16 o 175.872 2.5426 171.433 59.600  59.600  314.502  12.647  305.339  12.647  0.10   0.17   0.04  -0.07  2.605042       5.085202 
1 1 1 22  1  17 f 21.512  8.0903 6.1224  0.0000  0.0000  3.4361   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  1  18 o 175.557 2.4160 170.988 175.900 175.900 289.494  11.979  328.580  11.979  -1.37  0.10   -0.21 0.03   -11.13202      4.832076 
1 1 1 22  1  19 o 140.702 2.3266 136.334 10.300  10.300  195.907  9.2585  200.680  9.2585  0.17   0.03   -0.14 -0.05  -1.695938      4.653139 
1 1 1 22  1  20 o 42.784  5.3518 36.803  300.900 300.900 32.214   6.0610  8.3040   6.0610  0.67   -1.13  0.04  0.07   27.69356       10.70365 
1 1 1 22  1  21 o 83.426  2.6706 77.238  217.800 217.800 71.825   6.2996  67.720   6.2996  -0.30  -0.23  -0.09 -0.35  2.459824       5.341163 
1 1 1 22  1  22 o 305.745 4.1892 297.980 271.300 271.300 957.202  36.223  923.652  36.223  0.01   -0.29  0.08  0.00   5.486603       8.378339 
1 1 1 22  1  23 o 119.253 2.4976 115.473 302.400 302.400 155.485  8.3994  130.144  8.3994  0.42   -0.66  0.04  0.08   10.62511       4.995277 
1 1 1 22  1  24 o 70.850  3.1205 66.629  172.600 172.600 51.637   6.2519  49.156   6.2519  -0.06  0.01   -0.02 0.01   1.751350       6.241001 
1 1 1 22  1  25 o 91.188  2.8372 87.700  187.900 187.900 77.218   7.3018  89.912   7.3018  -0.64  -0.09  -0.15 -0.04  -6.960678      5.674470 
1 1 1 22  1  26 o 167.736 2.8488 163.601 318.200 318.200 270.261  13.506  294.983  13.506  0.63   -0.57  -0.03 0.24   -7.369034      5.697652 
1 1 1 22  1  27 o 48.169  5.9941 45.167  0.0000  0.0000  23.433   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  1  28 o 25.720  9.3645 15.546  0.0000  0.0000  5.6314   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  1  29 o 137.483 2.8598 134.011 133.200 133.200 192.614  11.120  187.651  11.120  -0.03  0.04   0.00  0.01   1.805054       5.719504 
1 1 1 22  1  30 o 46.515  10.278 41.637  0.0000  0.0000  23.385   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  1  31 o 88.230  5.8959 85.549  0.0000  0.0000  79.031   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  1  32 o 103.348 7.3192 99.955  0.0000  0.0000  109.670  15.129  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  1  33 o 109.862 10.773 107.080 0.0000  0.0000  128.330  23.671  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  1  34 o 68.985  16.663 64.713  0.0000  0.0000  57.508   22.764  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  1  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  1  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  1  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  1  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  2  0  o 145.066 1.7629 140.273 44.500  44.500  232.130  7.2063  190.085  7.2063  2.01   1.98   -0.01 -0.40  14.49165       3.525818 
1 1 1 22  2  1  o 82.715  1.9190 59.437  322.500 322.500 71.586   4.4861  65.430   4.4861  0.46   -0.35  -0.07 0.26   3.721443       3.837902 
1 1 1 22  2  2  o 216.134 2.6659 210.813 120.700 120.700 439.348  16.274  497.285  16.274  -0.79  1.33   0.09  0.17   -13.40302      5.331875 
1 1 1 22  2  3  o 219.932 2.6180 213.819 229.700 229.700 463.496  16.274  505.828  16.274  -1.16  -1.37  0.08  -0.49  -9.623734      5.236012 
1 1 1 22  2  4  o 124.113 2.2104 114.861 59.600  59.600  139.402  7.7313  169.755  7.7313  1.30   2.21   0.27  -0.48  -12.22779      4.420816 
1 1 1 22  2  5  o 334.521 4.2082 326.004 52.200  52.200  1158.50  39.802  1088.82  39.802  0.44   0.57   0.03  -0.12  10.41446       8.416329 
1 1 1 22  2  6  o 334.925 4.2424 326.413 226.600 226.600 1147.14  40.184  1105.43  40.184  -0.55  -0.58  0.02  -0.41  6.226868       8.484825 
1 1 1 22  2  7  o 143.040 2.4444 133.689 290.200 290.200 215.904  9.8789  194.142  9.8789  0.40   -1.08  0.24  0.20   7.606995       4.888713 
1 1 1 22  2  8  o 266.909 3.5591 260.228 27.500  27.500  709.466  26.869  719.488  26.869  0.13   0.07   -0.08 -0.11  -1.877441      7.118297 
1 1 1 22  2  9  o 184.547 2.8394 179.860 277.000 277.000 365.232  14.794  318.033  14.794  0.12   -1.01  0.10  0.03   12.78784       5.678849 
1 1 1 22  2  10 o 48.781  3.1275 41.213  278.500 278.500 16.847   4.1520  32.071   4.1520  0.23   -1.54  0.17  0.05   -15.60428      6.254992 
1 1 1 22  2  11 o 252.084 3.0393 245.759 103.200 103.200 650.527  21.667  623.610  21.667  -0.14  0.58   0.19  0.10   5.338791       6.078647 
1 1 1 22  2  12 o 89.733  2.1216 79.449  59.000  59.000  92.298   5.3451  69.725   5.3451  1.02   1.70   0.15  -0.28  12.57817       4.243186 
1 1 1 22  2  13 o 272.573 3.3009 265.609 285.000 285.000 719.584  25.437  771.173  25.437  0.21   -0.79  0.13  0.07   -9.463470      6.601811 
1 1 1 22  2  14 o 51.001  2.9947 38.875  175.300 175.300 22.955   4.2952  29.398   4.2952  -0.67  0.06   -0.19 0.03   -6.316246      5.989386 
1 1 1 22  2  15 o 93.608  2.1779 87.444  253.800 253.800 99.982   5.7269  76.311   5.7269  -0.35  -1.20  0.11  -0.07  12.64376       4.355764 
1 1 1 22  2  16 o 39.673  5.4332 21.844  174.300 174.300 14.222   5.9655  18.231   5.9655  -0.18  0.02   -0.04 0.01   -5.739693      10.86635 
1 1 1 22  2  17 o 108.208 2.3088 102.695 72.100  72.100  113.345  7.0632  121.267  7.0632  0.18   0.56   0.28  -0.20  -3.660622      4.617533 
1 1 1 22  2  18 o 97.350  2.4960 92.500  100.300 100.300 96.069   6.8723  93.826   6.8723  -0.01  0.05   0.03  0.01   1.152046       4.991973 
1 1 1 22  2  19 o 169.678 2.5462 165.372 242.600 242.600 295.078  12.217  281.906  12.217  -0.12  -0.24  0.04  -0.06  3.881424       5.092407 
1 1 1 22  2  20 o 170.435 2.5627 166.072 47.100  47.100  264.344  12.313  319.131  12.313  0.81   0.87   0.01  -0.08  -16.07272      5.125443 
1 1 1 22  2  21 f 285.055 3.9779 277.834 34.500  34.500  825.149  32.071  808.112  32.071  0.04   0.03   -0.00 -0.01  2.988464       7.955743 
1 1 1 22  2  22 o 116.738 2.6100 113.886 249.200 249.200 149.472  8.5903  124.321  8.5903  -0.49  -1.30  0.21  -0.19  10.77219       5.219975 
1 1 1 22  2  23 o 140.066 2.5663 135.826 244.700 244.700 192.901  10.165  200.441  10.165  -0.11  -0.23  0.09  -0.11  -2.691742      5.132521 
1 1 1 22  2  24 o 34.833  9.1352 29.241  0.0000  0.0000  12.790   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  2  25 o 136.322 3.8752 130.265 79.800  79.800  192.328  14.938  181.924  14.938  0.05   0.27   0.13  -0.05  3.815918       7.750498 
1 1 1 22  2  26 o 30.145  8.2378 23.370  0.0000  0.0000  9.5448   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  2  27 f 172.493 2.8088 168.124 28.300  28.300  330.298  13.649  268.973  13.649  0.31   0.17   -0.00 -0.01  17.77621       5.617561 
1 1 1 22  2  28 f 81.081  2.8926 77.052  41.200  41.200  66.480   6.6336  65.716   6.6336  0.02   0.02   -0.01 -0.08  0.4708710      5.785240 
1 1 1 22  2  29 o 58.446  6.2466 51.039  0.0000  0.0000  34.648   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  2  30 o 82.360  5.3020 79.527  0.0000  0.0000  68.627   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  2  31 o 38.290  11.869 27.913  0.0000  0.0000  15.701   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  2  32 o 73.936  5.7125 71.051  0.0000  0.0000  55.551   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  2  33 o 39.883  16.883 35.037  0.0000  0.0000  8.2563   23.289  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  2  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  2  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  2  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  2  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  2  38 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  3  0  o 209.786 2.1324 204.030 342.900 342.900 456.481  12.647  424.888  12.647  1.40   -0.43  -0.38 0.26   7.529907       4.264830 
1 1 1 22  3  1  o 367.406 3.9549 358.076 152.200 152.200 1385.33  41.090  1324.06  41.090  -0.39  0.20   -0.04 0.05   8.339233       7.909756 
1 1 1 22  3  2  o 265.139 3.1133 258.576 161.100 161.100 680.402  23.337  728.985  23.337  -1.36  0.47   -0.33 0.26   -9.161835      6.226617 
1 1 1 22  3  3  o 58.956  2.2110 51.917  347.000 347.000 27.919   3.6270  42.427   3.6270  1.14   -0.26  -0.10 0.05   -12.30420      4.421963 
1 1 1 22  3  4  o 76.886  2.3534 70.592  46.600  46.600  54.740   5.1065  63.807   5.1065  0.67   0.71   0.02  -0.36  -5.896759      4.706702 
1 1 1 22  3  5  o 248.499 3.2797 242.175 49.000  49.000  613.016  23.051  624.995  23.051  0.11   0.13   0.01  -0.09  -2.410217      6.559336 
1 1 1 22  3  6  o 255.447 3.2998 249.225 196.400 196.400 690.758  23.814  618.504  23.814  -2.41  -0.71  -0.49 -0.31  14.14268       6.599646 
1 1 1 22  3  7  o 80.588  2.2405 70.555  334.300 334.300 66.098   5.1065  63.950   5.1065  0.10   -0.05  -0.06 0.08   1.332443       4.481055 
1 1 1 22  3  8  o 188.997 2.6522 184.290 71.100  71.100  367.094  14.174  348.624  14.174  0.16   0.48   0.13  -0.10  4.886108       5.304357 
1 1 1 22  3  9  o 188.033 2.7398 181.595 201.800 201.800 335.787  14.556  373.155  14.556  -1.28  -0.51  -0.22 -0.21  -9.936554      5.479536 
1 1 1 22  3  10 o 430.463 8.1376 419.561 0.0000  0.0000  1869.02  70.059  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  3  11 o 221.055 3.2900 215.463 258.400 258.400 483.397  20.569  496.808  20.569  -0.01  -0.06  0.01  -0.00  -3.033264      6.580058 
1 1 1 22  3  12 o 212.103 2.7609 206.740 77.800  77.800  459.965  16.560  441.734  16.560  0.03   0.14   0.02  -0.01  4.297592       5.521701 
1 1 1 22  3  13 o 261.885 3.2347 255.299 214.400 214.400 699.683  23.957  676.107  23.957  -0.30  -0.21  -0.04 -0.12  4.501160       6.469401 
1 1 1 22  3  14 o 69.295  2.4317 58.500  30.700  30.700  37.941   4.6770  59.464   4.6770  2.32   1.37   -0.21 -0.38  -15.53029      4.863422 
1 1 1 22  3  15 o 206.652 2.7354 201.425 115.000 115.000 422.978  15.988  433.048  15.988  -0.04  0.09   0.02  0.02   -2.436417      5.470802 
1 1 1 22  3  16 o 127.005 2.1909 119.650 60.100  60.100  142.552  7.8267  181.686  7.8267  0.89   1.55   0.09  -0.15  -15.40644      4.381726 
1 1 1 22  3  17 o 163.699 2.4327 159.586 202.800 202.800 264.964  11.263  271.932  11.263  -0.14  -0.06  -0.05 -0.05  -2.128220      4.865387 
1 1 1 22  3  18 o 175.892 2.6310 171.401 310.500 310.500 325.908  13.076  294.505  13.076  0.49   -0.57  0.02  0.11   8.926636       5.261946 
1 1 1 22  3  19 o 323.487 4.5069 315.299 146.100 146.100 1067.83  41.234  1038.19  41.234  -0.16  0.11   -0.02 0.05   4.580841       9.013901 
1 1 1 22  3  20 o 51.814  4.1874 45.512  138.300 138.300 17.897   5.8223  37.941   5.8223  -0.46  0.41   -0.00 0.03   -19.34245      8.374791 
1 1 1 22  3  21 o 67.785  3.6652 63.199  335.900 335.900 34.218   6.8245  59.846   6.8245  1.24   -0.55  -0.08 0.09   -18.90372      7.330484 
1 1 1 22  3  22 o 51.009  3.9595 38.369  71.600  71.600  34.218   5.5360  19.185   5.5360  0.12   0.37   0.01  -0.01  14.73567       7.919043 
1 1 1 22  3  23 o 394.000 4.5955 384.026 231.700 231.700 1541.54  51.208  1588.21  51.208  -0.12  -0.15  0.01  -0.03  -5.923096      9.190993 
1 1 1 22  3  24 o 139.374 2.4944 135.915 86.400  86.400  199.057  9.8312  190.514  9.8312  0.02   0.29   0.14  -0.02  3.064651       4.988711 
1 1 1 22  3  25 o 50.088  3.9077 31.080  359.100 359.100 25.341   5.5360  25.198   5.5360  0.01   -0.00  -0.12 0.00   0.1429253      7.815331 
1 1 1 22  3  26 o 174.932 2.9035 170.521 291.100 291.100 302.618  14.365  312.211  14.365  0.05   -0.12  0.03  0.03   -2.741791      5.807099 
1 1 1 22  3  27 o 74.522  3.8084 69.042  281.100 281.100 59.226   8.0176  52.878   8.0176  0.05   -0.24  0.07  0.03   4.258659       7.616893 
1 1 1 22  3  28 f 176.328 2.7858 171.857 225.300 225.300 323.140  13.888  302.189  13.888  -0.12  -0.12  0.00  -0.02  5.940872       5.571590 
1 1 1 22  3  29 o 151.359 3.8337 147.507 233.000 233.000 296.033  15.988  175.052  15.988  -1.71  -2.27  0.03  -0.12  39.96483       7.667398 
1 1 1 22  3  30 o 146.354 4.9891 142.647 0.0000  0.0000  216.476  14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  3  31 o 75.050  5.3098 71.842  0.0000  0.0000  57.078   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  3  32 o 122.680 5.2128 119.573 0.0000  0.0000  152.526  12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  3  33 o 29.989  11.672 21.814  0.0000  0.0000  6.9677   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  3  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  3  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  3  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  3  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  4  0  o 146.035 1.9537 135.735 288.300 288.300 221.631  8.0654  205.404  8.0654  0.12   -0.36  0.04  0.03   5.555603       3.907413 
1 1 1 22  4  1  o 140.131 1.9771 135.941 70.500  70.500  185.503  7.8267  207.886  7.8267  0.54   1.53   0.37  -0.30  -7.986343      3.954234 
1 1 1 22  4  2  o 101.170 1.8547 93.444  243.200 243.200 109.765  5.2974  95.353   5.2974  -0.53  -1.04  0.18  -0.24  7.122978       3.709371 
1 1 1 22  4  3  o 240.973 3.3615 234.921 63.400  63.400  593.974  22.908  570.446  22.908  0.14   0.27   0.04  -0.06  4.881866       6.722999 
1 1 1 22  4  4  o 35.925  4.1802 20.470  175.400 175.400 12.981   4.2474  12.933   4.2474  -0.00  0.00   -0.05 0.01   0.6642532E-01  8.360299 
1 1 1 22  4  5  o 324.076 4.2247 315.906 211.300 211.300 1015.81  38.704  1094.12  38.704  -1.16  -0.71  -0.15 -0.29  -12.08286      8.449351 
1 1 1 22  4  6  o 155.419 2.3233 149.835 266.000 266.000 240.004  10.213  243.727  10.213  -0.01  -0.13  0.17  -0.02  -1.197571      4.646667 
1 1 1 22  4  7  o 229.861 3.0949 224.302 161.900 161.900 497.142  20.092  563.096  20.092  -2.54  0.83   -0.50 0.37   -14.34666      6.189765 
1 1 1 22  4  8  o 154.346 2.1217 149.688 81.900  81.900  246.734  9.2585  230.412  9.2585  0.11   0.77   0.27  -0.08  5.287354       4.243450 
1 1 1 22  4  9  o 356.546 4.8081 347.513 284.300 284.300 1286.74  48.488  1271.42  48.488  0.02   -0.09  0.06  0.03   2.148285       9.616283 
1 1 1 22  4  10 o 325.163 4.4370 316.940 139.300 139.300 1077.28  40.804  1048.69  40.804  -0.20  0.17   -0.01 0.10   4.395721       8.873957 
1 1 1 22  4  11 o 222.885 3.1720 217.317 349.500 349.500 494.135  19.996  502.153  19.996  0.27   -0.05  -0.39 0.15   -1.798584      6.344036 
1 1 1 22  4  12 o 129.705 2.0980 124.392 231.400 231.400 179.967  7.6836  157.299  7.6836  -0.68  -0.86  0.04  -0.20  8.738647       4.195960 
1 1 1 22  4  13 o 113.983 2.1186 109.672 162.500 162.500 136.300  6.8245  124.035  6.8245  -0.91  0.29   -0.33 0.23   5.380203       4.237205 
1 1 1 22  4  14 o 157.563 2.3569 153.115 118.400 118.400 240.577  10.499  256.899  10.499  -0.52  0.95   0.33  0.51   -5.179382      4.713750 
1 1 1 22  4  15 o 170.103 2.6981 165.231 267.600 267.600 292.310  12.981  287.633  12.981  -0.00  -0.03  0.01  -0.00  1.374741       5.396222 
1 1 1 22  4  16 o 284.158 3.4177 277.068 348.600 348.600 852.734  27.441  768.787  27.441  1.56   -0.32  -0.21 0.09   14.77109       6.835495 
1 1 1 22  4  17 o 132.351 2.3078 128.583 168.300 168.300 172.236  8.6381  178.679  8.6381  -0.06  0.01   -0.01 0.00   -2.433960      4.615597 
1 1 1 22  4  18 o 46.241  4.1729 32.261  79.100  79.100  26.821   5.3451  16.751   5.3451  0.17   0.86   0.15  -0.06  10.88840       8.345764 
1 1 1 22  4  19 f 136.124 2.4635 126.978 95.000  95.000  204.689  9.4494  167.559  9.4494  -0.06  0.72   0.04  0.01   13.63809       4.927085 
1 1 1 22  4  20 o 149.348 2.4748 145.592 308.700 308.700 218.051  10.452  228.980  10.452  0.19   -0.24  0.03  0.11   -3.658844      4.949526 
1 1 1 22  4  21 o 224.730 2.9225 219.037 44.200  44.200  527.494  18.565  486.117  18.565  0.31   0.30   -0.00 -0.04  9.205887       5.845004 
1 1 1 22  4  22 o 189.860 2.7205 185.005 229.100 229.100 372.868  14.604  350.199  14.604  -0.27  -0.32  0.01  -0.09  5.969894       5.440908 
1 1 1 22  4  23 o 179.480 2.7658 174.917 10.600  10.600  336.884  14.031  309.682  14.031  0.47   0.09   -0.07 -0.03  7.578217       5.531520 
1 1 1 22  4  24 o 42.930  6.6144 29.612  0.0000  0.0000  18.612   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  4  25 o 234.030 3.2809 228.109 142.200 142.200 539.903  21.714  561.665  21.714  -0.06  0.05   -0.00 0.01   -4.649445      6.561863 
1 1 1 22  4  26 o 45.933  4.0525 18.981  146.500 146.500 23.194   5.2496  19.471   5.2496  -0.11  0.07   -0.01 0.03   4.052059       8.105070 
1 1 1 22  4  27 o 157.882 2.8115 153.864 244.200 244.200 277.229  12.504  225.162  12.504  -0.47  -0.98  0.05  -0.06  16.48926       5.623017 
1 1 1 22  4  28 o 112.363 3.3510 109.503 163.600 163.600 112.867  10.595  142.552  10.595  -0.11  0.03   -0.00 0.00   -13.20918      6.702020 
1 1 1 22  4  29 o 47.630  9.8527 33.677  0.0000  0.0000  24.387   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  4  30 o 181.416 5.3139 176.824 0.0000  0.0000  333.210  19.281  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  4  31 o 102.062 4.8163 98.604  0.0000  0.0000  105.375  9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  4  32 o 73.701  7.3820 69.174  0.0000  0.0000  55.933   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  4  33 o 25.504  11.365 20.179  0.0000  0.0000  -2.8634  11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  4  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  4  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  4  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  4  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  5  0  o 179.378 2.2579 174.380 140.500 140.500 315.408  11.454  328.962  11.454  -0.61  0.50   -0.11 0.58   -3.777954      4.515816 
1 1 1 22  5  1  o 94.790  1.8339 84.527  50.600  50.600  92.203   4.9156  87.669   4.9156  0.26   0.32   0.07  -0.34  2.391502       3.667778 
1 1 1 22  5  2  o 238.085 2.8422 231.514 188.400 188.400 521.529  19.090  616.309  19.090  -5.05  -0.75  -1.03 -0.31  -19.90471      5.684467 
1 1 1 22  5  3  o 124.009 2.3033 118.329 232.000 232.000 143.936  8.0654  164.362  8.0654  -1.33  -1.70  0.23  -0.91  -8.235649      4.606534 
1 1 1 22  5  4  o 161.797 2.5448 152.916 251.000 251.000 257.853  11.645  266.587  11.645  -0.04  -0.11  0.02  -0.02  -2.698914      5.089638 
1 1 1 22  5  5  o 160.496 2.5652 155.626 43.600  43.600  258.617  11.645  257.424  11.645  0.01   0.01   -0.00 -0.03  0.3717041      5.130368 
1 1 1 22  5  6  o 144.646 2.4403 137.117 6.6000  6.6000  184.501  9.9266  236.186  9.9266  4.35   0.51   -0.84 -0.20  -17.86610      4.880517 
1 1 1 22  5  7  o 109.305 2.3490 101.763 48.400  48.400  113.249  7.2541  126.230  7.2541  0.53   0.60   0.03  -0.25  -5.937958      4.697937 
1 1 1 22  5  8  o 123.416 2.0116 117.022 352.700 352.700 145.081  7.0154  160.067  7.0154  0.92   -0.12  -0.28 0.07   -6.071068      4.023111 
1 1 1 22  5  9  o 126.166 1.9407 121.531 215.100 215.100 166.605  6.9200  152.240  6.9200  -0.82  -0.57  -0.13 -0.35  5.692871       3.881318 
1 1 1 22  5  10 o 193.345 2.7057 188.489 34.600  34.600  381.172  14.794  368.048  14.794  0.27   0.19   -0.05 -0.14  3.393982       5.411308 
1 1 1 22  5  11 f 168.267 2.5377 163.977 217.400 217.400 291.355  12.074  276.084  12.074  -0.40  -0.31  -0.05 -0.18  4.537949       5.075319 
1 1 1 22  5  12 o 55.490  2.1913 46.124  186.300 186.300 29.350   3.4361  32.357   3.4361  -0.30  -0.03  -0.16 -0.04  -2.709160      4.382579 
1 1 1 22  5  13 o 152.129 2.3875 147.609 129.500 129.500 218.767  10.261  245.254  10.261  -0.31  0.38   0.01  0.04   -8.705399      4.775096 
1 1 1 22  5  14 o 118.024 2.0878 112.761 5.7000  5.7000  143.077  6.9677  135.918  6.9677  0.07   0.01   -0.01 -0.00  3.032684       4.175529 
1 1 1 22  5  15 o 113.858 2.2834 106.308 199.300 199.300 124.989  7.3495  134.773  7.3495  -0.79  -0.28  -0.40 -0.32  -4.296318      4.566789 
1 1 1 22  5  16 o 267.068 3.3044 260.299 113.600 113.600 722.161  24.960  708.941  24.960  -0.03  0.07   0.01  0.01   2.474915       6.608718 
1 1 1 22  5  17 o 220.312 2.9639 214.904 43.500  43.500  488.217  18.469  485.115  18.469  0.07   0.06   -0.02 -0.29  0.7040253      5.927859 
1 1 1 22  5  18 o 184.122 2.6969 179.467 202.900 202.900 357.596  14.031  322.472  14.031  -0.37  -0.16  -0.02 -0.02  9.538498       5.393897 
1 1 1 22  5  19 o 137.064 2.3554 133.612 164.200 164.200 201.300  9.1153  175.529  9.1153  -0.77  0.22   -0.10 0.06   9.401093       4.710850 
1 1 1 22  5  20 o 230.539 3.2185 224.676 57.800  57.800  498.383  20.951  569.730  20.951  0.63   1.01   0.05  -0.11  -15.47409      6.436910 
1 1 1 22  5  21 o 209.905 3.0319 204.673 191.600 191.600 457.722  17.992  426.701  17.992  -0.71  -0.15  -0.17 -0.07  7.389191       6.063764 
1 1 1 22  5  22 o 129.237 2.4812 123.847 251.400 251.400 171.616  9.0676  163.312  9.0676  -0.04  -0.12  0.02  -0.01  3.212692       4.962370 
1 1 1 22  5  23 o 56.241  4.0244 48.026  355.400 355.400 33.550   6.3950  30.209   6.3950  0.03   -0.00  -0.00 0.00   2.969963       8.048717 
1 1 1 22  5  24 o 129.894 2.5724 126.605 52.800  52.800  172.666  9.4494  165.937  9.4494  0.07   0.10   0.01  -0.04  2.590225       5.144724 
1 1 1 22  5  25 o 107.062 2.6952 103.463 162.000 162.000 113.345  8.1608  116.829  8.1608  -0.11  0.04   -0.08 0.06   -1.627029      5.390420 
1 1 1 22  5  26 o 90.358  2.9585 86.212  42.500  42.500  89.196   7.5404  75.261   7.5404  0.17   0.16   -0.00 -0.02  7.711258       5.916987 
1 1 1 22  5  27 o 161.814 3.5580 157.745 266.400 266.400 275.129  16.274  253.463  16.274  -0.02  -0.35  0.06  -0.01  6.694946       7.116060 
1 1 1 22  5  28 o 150.445 4.5204 146.634 0.0000  0.0000  228.169  13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  5  29 o 25.070  10.379 15.699  0.0000  0.0000  2.2908   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  5  30 o 123.273 5.6135 120.152 0.0000  0.0000  154.292  13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  5  31 f 92.436  6.4795 89.459  0.0000  0.0000  87.240   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  5  32 o 63.832  7.5139 60.124  0.0000  0.0000  42.140   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  5  33 o 61.470  6.8710 58.419  0.0000  0.0000  38.943   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  5  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  5  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  5  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  5  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  6  0  o 324.403 3.6066 316.333 193.100 193.100 1014.80  33.073  1097.89  33.073  -2.15  -0.50  -0.57 -0.28  -12.80624      7.213149 
1 1 1 22  6  1  o 132.641 2.0907 124.844 21.000  21.000  189.656  7.8267  163.121  7.8267  1.00   0.38   -0.11 -0.10  10.00238       4.181326 
1 1 1 22  6  2  o 202.916 3.1204 197.769 171.100 171.100 430.901  17.897  395.108  17.897  -0.29  0.05   -0.02 0.01   8.819656       6.240870 
1 1 1 22  6  3  o 245.726 3.4705 239.370 338.500 338.500 577.509  24.101  634.683  24.101  1.40   -0.55  -0.25 0.23   -11.63354      6.941083 
1 1 1 22  6  4  f 167.385 2.6008 162.524 186.400 186.400 282.383  12.313  278.995  12.313  -0.26  -0.03  -0.99 -0.23  1.012177       5.201553 
1 1 1 22  6  5  o 176.529 2.6350 171.691 207.100 207.100 353.301  13.076  273.650  13.076  -3.66  -1.87  -0.30 -0.41  22.56042       5.270096 
1 1 1 22  6  6  o 191.026 2.7397 186.305 182.400 182.400 379.597  14.794  351.965  14.794  -0.88  -0.04  -0.23 -0.02  7.232590       5.479299 
1 1 1 22  6  7  o 175.354 2.2538 170.637 280.700 280.700 345.379  11.120  272.600  11.120  1.00   -5.28  0.84  0.33   20.75212       4.507602 
1 1 1 22  6  8  o 94.385  2.0916 86.275  226.500 226.500 88.624   5.5837  89.769   5.5837  -0.06  -0.06  0.01  -0.27  -0.6067581     4.183239 
1 1 1 22  6  9  f 68.355  2.2217 61.197  319.700 319.700 47.247   4.2952  46.340   4.2952  0.08   -0.07  -0.06 0.34   0.6632690      4.443323 
1 1 1 22  6  10 o 261.276 3.0295 254.517 48.700  48.700  701.592  22.383  667.660  22.383  0.60   0.69   0.04  -0.35  6.493500       6.058936 
1 1 1 22  6  11 o 358.940 4.7531 349.877 80.000  80.000  1320.43  48.249  1273.76  48.249  0.08   0.48   0.16  -0.06  6.501678       9.506156 
1 1 1 22  6  12 o 113.016 2.0647 107.561 342.500 342.500 137.732  6.5859  118.403  6.5859  0.71   -0.22  -0.08 0.05   8.551102       4.129467 
1 1 1 22  6  13 o 98.205  2.2544 93.848  267.100 267.100 90.342   6.2519  103.036  6.2519  -0.06  -1.22  0.47  -0.05  -6.463341      4.508862 
1 1 1 22  6  14 o 123.155 2.1668 119.245 290.100 290.100 159.637  7.5404  144.318  7.5404  0.46   -1.25  0.45  0.38   6.219582       4.333543 
1 1 1 22  6  15 o 105.356 2.3007 98.235  82.700  82.700  123.748  6.8245  99.266   6.8245  0.02   0.14   0.00  -0.00  11.61893       4.601313 
1 1 1 22  6  16 o 244.318 3.1838 238.172 259.800 259.800 600.799  22.001  596.837  22.001  -0.01  -0.07  0.14  -0.05  0.8106689      6.367526 
1 1 1 22  6  17 o 54.797  3.5341 38.493  217.200 217.200 34.314   5.4405  26.248   5.4405  -0.45  -0.34  -0.03 -0.12  7.359341       7.068248 
1 1 1 22  6  18 o 310.599 3.8023 302.698 156.300 156.300 1027.36  33.359  912.818  33.359  -1.35  0.59   -0.11 0.12   18.43820       7.604539 
1 1 1 22  6  19 o 261.810 3.4359 255.155 197.100 197.100 705.648  25.437  671.335  25.437  -0.39  -0.12  -0.07 -0.05  6.553162       6.871731 
1 1 1 22  6  20 o 209.309 3.0555 204.047 310.300 310.300 432.476  18.087  446.793  18.087  0.16   -0.19  0.02  0.11   -3.420105      6.111065 
1 1 1 22  6  21 o 378.625 4.5064 369.050 182.000 182.000 1410.58  48.249  1480.73  48.249  -0.28  -0.01  -0.03 -0.00  -9.264374      9.012837 
1 1 1 22  6  22 o 58.104  3.2110 52.448  359.600 359.600 48.869   4.9633  21.667   4.9633  1.06   -0.01  -0.04 0.00   23.40861       6.422083 
1 1 1 22  6  23 o 168.188 2.8429 163.776 355.300 355.300 301.187  13.506  267.350  13.506  1.16   -0.10  -0.24 0.04   10.05907       5.685856 
1 1 1 22  6  24 o 130.512 2.7938 127.212 358.600 358.600 177.009  10.308  165.221  10.308  0.21   -0.00  -0.04 0.00   4.516006       5.587534 
1 1 1 22  6  25 o 89.808  2.9988 85.729  142.400 142.400 73.113   7.5881  89.483   7.5881  -0.33  0.25   -0.01 0.04   -9.113541      5.997673 
1 1 1 22  6  26 o 101.362 5.0379 98.796  0.0000  0.0000  103.657  10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  6  27 o 83.061  5.0562 80.245  0.0000  0.0000  69.677   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  6  28 o 60.340  6.3274 39.283  0.0000  0.0000  37.034   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  6  29 o 111.891 5.2249 109.057 0.0000  0.0000  126.803  11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  6  30 f 63.835  7.8873 59.891  0.0000  0.0000  41.997   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  6  31 o 91.858  6.3384 88.922  0.0000  0.0000  86.381   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  6  32 f 29.435  9.7100 19.592  0.0000  0.0000  8.9244   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  6  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  6  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  6  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  6  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  7  0  o 149.759 1.9945 145.498 217.400 217.400 229.028  8.4472  220.056  8.4472  -0.51  -0.39  -0.14 -0.54  2.995529       3.989044 
1 1 1 22  7  1  o 106.289 1.8275 103.085 2.7000  2.7000  107.236  5.4883  119.072  5.4883  1.24   0.06   -0.58 -0.05  -5.567642      3.654929 
1 1 1 22  7  2  o 175.355 2.8488 170.827 29.400  29.400  300.709  14.126  315.742  14.126  0.37   0.21   -0.08 -0.14  -4.286469      5.697612 
1 1 1 22  7  3  o 227.569 3.2109 221.825 175.800 175.800 528.974  20.665  509.836  20.665  -0.13  0.01   -0.02 0.00   4.204742       6.421753 
1 1 1 22  7  4  o 231.100 3.2989 225.206 212.800 212.800 573.739  21.524  499.003  21.524  -1.06  -0.68  -0.05 -0.11  16.16957       6.597754 
1 1 1 22  7  5  o 73.318  2.5859 63.780  159.700 159.700 48.965   5.3451  58.987   5.3451  -0.80  0.30   -0.18 0.15   -6.834656      5.171846 
1 1 1 22  7  6  o 77.009  1.9062 60.534  349.500 349.500 59.130   4.1520  59.607   4.1520  0.01   -0.00  -0.01 0.00   -0.3098602     3.812415 
1 1 1 22  7  7  o 146.362 2.2481 141.553 10.800  10.800  215.999  9.3062  213.088  9.3062  0.15   0.03   -0.29 -0.12  0.9945068      4.496107 
1 1 1 22  7  8  o 129.877 2.1112 126.149 44.900  44.900  196.528  7.6836  143.363  7.6836  3.39   3.38   -0.00 -0.70  20.46737       4.222468 
1 1 1 22  7  9  f 250.183 2.7113 243.801 87.400  87.400  634.587  19.185  619.984  19.185  0.01   0.27   0.13  -0.01  2.918564       5.422676 
1 1 1 22  7  10 o 242.274 2.8794 236.288 26.700  26.700  619.984  19.710  557.608  19.710  2.35   1.18   -0.41 -0.56  12.87294       5.758724 
1 1 1 22  7  11 o 209.918 2.6376 204.470 12.200  12.200  426.367  15.653  457.006  15.653  0.93   0.20   -0.24 -0.11  -7.297806      5.275254 
1 1 1 22  7  12 o 44.723  3.3264 36.932  298.500 298.500 21.524   4.1997  18.660   4.1997  0.14   -0.25  0.08  0.13   3.201321       6.652889 
1 1 1 22  7  13 o 259.547 3.2180 253.201 233.300 233.300 679.734  23.623  671.669  23.623  -0.14  -0.19  0.12  -0.40  1.553741       6.436028 
1 1 1 22  7  14 o 212.909 2.8616 207.730 225.700 225.700 465.835  17.228  443.214  17.228  -0.60  -0.61  0.01  -0.43  5.312408       5.723170 
1 1 1 22  7  15 o 52.331  3.9537 43.114  287.800 287.800 35.793   5.6792  20.330   5.6792  0.12   -0.37  0.01  0.01   14.77385       7.907441 
1 1 1 22  7  16 o 62.261  3.3279 55.673  343.000 343.000 31.593   5.7746  46.960   5.7746  1.30   -0.40  -0.22 0.15   -12.34082      6.655760 
1 1 1 22  7  17 o 100.231 2.4462 95.159  58.200  58.200  108.429  6.9200  93.205   6.9200  0.45   0.73   0.09  -0.19  7.594452       4.892417 
1 1 1 22  7  18 o 138.206 2.5726 134.138 295.800 295.800 173.668  10.022  210.129  10.022  0.57   -1.17  0.10  0.13   -13.19090      5.145169 
1 1 1 22  7  19 o 132.030 2.3564 128.613 61.200  61.200  187.985  8.7812  161.880  8.7812  0.33   0.60   0.04  -0.06  9.886032       4.712812 
1 1 1 22  7  20 o 170.230 2.5876 165.895 352.800 352.800 297.703  12.456  283.577  12.456  0.23   -0.03  -0.05 0.01   4.149185       5.175172 
1 1 1 22  7  21 o 231.217 3.2058 225.354 149.300 149.300 514.704  20.951  560.042  20.951  -0.31  0.19   -0.01 0.02   -9.804214      6.411516 
1 1 1 22  7  22 o 208.264 3.1678 203.001 329.300 329.300 437.153  18.660  434.814  18.660  0.04   -0.02  -0.06 0.11   0.5614319      6.335569 
1 1 1 22  7  23 f 108.528 2.5314 103.780 342.000 342.000 132.243  7.7313  104.945  7.7313  0.70   -0.23  -0.05 0.03   12.57656       5.062719 
1 1 1 22  7  24 o 38.067  8.3756 29.768  0.0000  0.0000  15.367   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  7  25 o 46.090  8.2733 35.312  0.0000  0.0000  22.383   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  7  26 o 99.996  3.3943 97.483  173.900 173.900 113.679  9.5448  88.862   9.5448  -0.57  0.06   -0.05 0.01   12.40871       6.788557 
1 1 1 22  7  27 o 62.275  5.7092 54.934  0.0000  0.0000  39.325   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  7  28 o 121.338 3.4773 118.265 176.000 176.000 152.765  11.931  145.081  11.931  -0.07  0.01   -0.01 0.00   3.166199       6.954695 
1 1 1 22  7  29 o 40.002  11.346 33.445  0.0000  0.0000  17.515   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  7  30 o 90.689  5.8676 87.427  0.0000  0.0000  83.899   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  7  31 o 121.324 6.1168 118.252 0.0000  0.0000  150.617  14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  7  32 o 91.457  6.9663 88.650  0.0000  0.0000  86.428   12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  7  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  7  34 o 25.781  12.083 12.542  0.0000  0.0000  -11.4538 15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  7  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  8  0  o 184.163 2.4661 179.532 293.500 293.500 353.635  12.838  326.194  12.838  0.18   -0.40  0.03  0.04   7.450272       4.932171 
1 1 1 22  8  1  o 135.506 2.0819 129.230 352.900 352.900 194.285  7.9699  173.716  7.9699  0.69   -0.08  -0.10 0.03   7.589706       4.163807 
1 1 1 22  8  2  o 159.821 2.4722 154.722 11.100  11.100  267.255  11.167  244.777  11.167  0.53   0.10   -0.08 -0.03  7.032242       4.944463 
1 1 1 22  8  3  o 56.070  2.5607 15.653  90.000  90.000  33.216   4.0565  29.828   4.0565  0.00   0.47   0.36  -0.00  3.021606       5.121384 
1 1 1 22  8  4  o 58.745  2.4135 53.314  258.000 258.000 33.550   4.0088  35.602   4.0088  -0.03  -0.15  0.10  -0.04  -1.746655      4.827010 
1 1 1 22  8  5  o 293.894 3.2465 286.464 283.100 283.100 826.152  26.964  907.617  26.964  0.21   -0.89  0.07  0.04   -13.85959      6.492949 
1 1 1 22  8  6  o 112.878 2.0512 103.542 51.900  51.900  136.109  6.5382  119.310  6.5382  0.71   0.90   0.07  -0.29  7.441154       4.102422 
1 1 1 22  8  7  o 202.932 2.4884 197.680 111.700 111.700 392.244  14.269  433.382  14.269  -0.53  1.34   0.21  0.20   -10.13594      4.976794 
1 1 1 22  8  8  o 113.815 2.0662 106.522 27.600  27.600  140.834  6.6336  119.024  6.6336  1.21   0.63   -0.15 -0.21  9.581329       4.132314 
1 1 1 22  8  9  o 189.226 2.3840 184.606 268.400 268.400 380.361  12.742  337.600  12.742  -0.06  -2.07  0.47  -0.03  11.29887       4.767977 
1 1 1 22  8  10 o 125.349 2.1405 117.826 53.500  53.500  154.721  7.5881  159.971  7.5881  0.08   0.11   0.02  -0.05  -2.094017      4.280983 
1 1 1 22  8  11 o 232.478 2.8094 226.537 3.3000  3.3000  528.974  18.469  554.649  18.469  0.56   0.03   -0.16 -0.02  -5.522156      5.618804 
1 1 1 22  8  12 o 165.781 2.1584 161.819 44.500  44.500  267.493  10.118  283.099  10.118  0.69   0.68   -0.01 -0.55  -4.706757      4.316735 
1 1 1 22  8  13 o 147.287 2.2693 143.784 109.600 109.600 224.828  9.4494  209.891  9.4494  -0.29  0.81   0.30  0.25   5.070923       4.538530 
1 1 1 22  8  14 o 52.211  3.4910 45.277  232.400 232.400 28.062   5.1542  26.678   5.1542  -0.05  -0.07  0.03  -0.10  1.325375       6.982084 
1 1 1 22  8  15 o 108.556 2.3948 103.361 66.400  66.400  122.317  7.3495  113.917  7.3495  0.22   0.49   0.21  -0.23  3.868721       4.789584 
1 1 1 22  8  16 o 48.549  3.0650 43.109  268.600 268.600 19.376   4.1520  28.348   4.1520  -0.01  -0.36  0.03  -0.00  -9.240227      6.130099 
1 1 1 22  8  17 o 132.376 2.3839 128.481 23.700  23.700  179.299  8.9244  171.950  8.9244  0.15   0.06   -0.04 -0.04  2.776001       4.767901 
1 1 1 22  8  18 o 74.648  2.8498 55.291  258.300 258.300 53.642   6.0132  58.223   6.0132  -0.05  -0.24  0.10  -0.05  -3.068733      5.699648 
1 1 1 22  8  19 o 202.355 2.8605 197.242 112.900 112.900 402.791  16.369  419.208  16.369  -0.10  0.24   0.05  0.06   -4.056519      5.720942 
1 1 1 22  8  20 o 149.328 2.3842 145.513 3.5000  3.5000  225.496  10.070  221.726  10.070  0.08   0.00   -0.07 -0.01  1.262390       4.768436 
1 1 1 22  8  21 o 217.035 2.9951 211.526 115.300 115.300 453.713  18.374  493.324  18.374  -0.30  0.63   0.07  0.09   -9.125458      5.990197 
1 1 1 22  8  22 o 203.887 2.9823 198.713 315.600 315.600 439.968  17.181  396.253  17.181  0.51   -0.50  -0.00 0.08   10.72046       5.964659 
1 1 1 22  8  23 o 70.938  2.9788 66.538  57.300  57.300  40.184   5.8701  62.232   5.8701  0.31   0.49   0.01  -0.02  -15.54063      5.957701 
1 1 1 22  8  24 o 248.654 5.2877 242.356 0.0000  0.0000  624.565  26.296  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  8  25 o 81.964  4.4543 77.810  0.0000  0.0000  67.720   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  8  26 o 81.648  5.3190 78.562  0.0000  0.0000  67.482   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  8  27 o 119.636 5.5050 115.945 0.0000  0.0000  145.224  13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  8  28 o 114.922 5.3155 111.683 0.0000  0.0000  133.914  12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  8  29 o 62.834  7.1016 57.560  0.0000  0.0000  40.661   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  8  30 o 50.650  9.5826 47.817  0.0000  0.0000  27.871   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  8  31 o 62.240  8.5112 59.895  0.0000  0.0000  40.661   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  8  32 o 19.386  8.8011 10.553  0.0000  0.0000  -3.5316  7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  8  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  8  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  9  0  o 153.908 2.1824 150.155 66.000  66.000  244.490  9.4971  230.030  9.4971  0.25   0.56   0.15  -0.17  4.697754       4.364834 
1 1 1 22  9  1  o 231.964 3.3243 226.140 88.500  88.500  545.534  21.810  534.128  21.810  0.00   0.18   0.10  -0.01  2.458572       6.648693 
1 1 1 22  9  2  o 72.704  2.8691 65.549  78.800  78.800  59.321   5.8701  47.008   5.8701  0.24   1.19   0.31  -0.13  8.467743       5.738243 
1 1 1 22  9  3  o 205.800 3.0260 200.580 64.200  64.200  435.339  17.610  414.150  17.610  0.06   0.13   0.01  -0.01  5.148071       6.052079 
1 1 1 22  9  4  o 217.678 2.6045 212.141 200.500 200.500 476.859  16.035  472.707  16.035  -0.05  -0.02  -0.04 -0.03  0.9537048      5.208965 
1 1 1 22  9  5  o 155.469 2.3022 151.770 121.200 121.200 232.655  10.118  251.697  10.118  -0.56  0.92   0.20  0.38   -6.124023      4.604337 
1 1 1 22  9  6  o 233.699 2.7304 227.877 65.900  65.900  528.305  18.040  566.723  18.040  0.46   1.03   0.20  -0.22  -8.219528      5.460835 
1 1 1 22  9  7  o 139.811 2.1126 135.989 118.500 118.500 190.514  8.3517  201.014  8.3517  -0.20  0.37   0.09  0.14   -3.754837      4.225109 
1 1 1 22  9  8  o 175.702 2.4010 171.246 331.200 331.200 313.547  11.931  305.005  11.931  0.07   -0.04  -0.01 0.01   2.430984       4.801945 
1 1 1 22  9  9  o 66.599  2.6098 57.827  138.200 138.200 45.147   4.9156  43.763   4.9156  -0.12  0.10   -0.04 0.34   1.039055       5.219508 
1 1 1 22  9  10 o 127.628 2.2488 123.696 219.200 219.200 156.869  8.1131  169.564  8.1131  -0.39  -0.32  -0.03 -0.14  -4.973267      4.497505 
1 1 1 22  9  11 o 52.860  3.4793 49.651  150.900 150.900 46.483   4.5815  14.222   4.5815  -4.34  2.42   -0.28 0.46   30.51589       6.958641 
1 1 1 22  9  12 o 283.289 3.3957 276.114 121.700 121.700 786.206  27.203  825.292  27.203  -0.09  0.15   0.01  0.01   -6.898621      6.791478 
1 1 1 22  9  13 o 231.166 2.8036 225.310 359.800 359.800 522.101  18.326  549.877  18.326  0.31   -0.00  -0.05 0.00   -6.007675      5.607130 
1 1 1 22  9  14 o 34.471  4.7713 18.114  237.900 237.900 12.408   4.4861  12.361   4.4861  -0.00  -0.00  0.01  -0.02  0.6985092E-01  9.542551 
1 1 1 22  9  15 o 283.112 3.4101 275.947 174.900 174.900 781.673  27.298  828.824  27.298  -0.76  0.07   -0.18 0.03   -8.327301      6.820262 
1 1 1 22  9  16 o 188.423 2.6510 183.627 92.600  92.600  362.751  14.126  349.436  14.126  -0.01  0.16   0.04  0.00   3.533279       5.301984 
1 1 1 22  9  17 o 52.973  3.9786 34.531  177.500 177.500 22.860   5.8701  34.218   5.8701  -1.03  0.04   -0.24 0.02   -10.72093      7.957159 
1 1 1 22  9  18 o 139.949 2.5023 136.387 232.400 232.400 180.397  9.8789  213.184  9.8789  -0.39  -0.51  0.01  -0.05  -11.71371      5.004540 
1 1 1 22  9  19 o 80.694  2.6142 73.373  292.300 292.300 66.718   5.9655  63.998   5.9655  0.05   -0.11  0.06  0.06   1.685555       5.228329 
1 1 1 22  9  20 o 198.799 2.8541 193.760 97.800  97.800  379.025  16.035  415.438  16.035  -0.04  0.31   0.02  0.01   -9.158340      5.708118 
1 1 1 22  9  21 o 56.877  3.6272 43.105  39.200  39.200  27.441   5.7746  38.227   5.7746  0.55   0.45   -0.03 -0.13  -9.481537      7.254405 
1 1 1 22  9  22 o 150.389 2.6521 146.591 198.400 198.400 242.295  11.263  212.754  11.263  -0.62  -0.21  -0.06 -0.05  9.821640       5.304132 
1 1 1 22  9  23 o 32.348  9.5383 16.315  0.0000  0.0000  11.024   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  9  24 o 29.000  9.4623 25.306  0.0000  0.0000  8.4949   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  9  25 o 101.470 4.5151 98.324  0.0000  0.0000  103.895  9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  9  26 o 39.087  9.7325 33.539  0.0000  0.0000  16.608   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  9  27 o 61.968  6.8157 58.365  0.0000  0.0000  39.325   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  9  28 o 98.650  4.9828 96.151  0.0000  0.0000  98.789   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  9  29 o 83.500  6.2013 81.385  0.0000  0.0000  71.443   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  9  30 o 24.742  9.3583 19.433  0.0000  0.0000  5.0110   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  9  31 o 141.673 5.8951 138.085 0.0000  0.0000  205.786  16.703  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  9  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  9  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  10 0  o 105.106 2.1996 100.873 23.000  23.000  112.581  6.5382  108.715  6.5382  0.06   0.03   -0.01 -0.01  1.838921       4.399105 
1 1 1 22  10 1  o 41.747  3.3549 36.179  134.600 134.600 17.228   3.9611  17.753   3.9611  -0.03  0.03   0.00  0.12   -0.6287422     6.709820 
1 1 1 22  10 2  o 218.244 3.2240 212.654 109.300 109.300 475.141  19.901  480.629  19.901  -0.03  0.10   0.10  0.08   -1.257370      6.447951 
1 1 1 22  10 3  o 110.646 1.9222 104.108 149.400 149.400 126.564  6.0132  118.642  6.0132  -0.22  0.13   -0.03 0.05   3.579979       3.844398 
1 1 1 22  10 4  o 301.253 3.4502 293.607 86.600  86.600  905.469  29.398  916.636  29.398  0.01   0.10   0.05  -0.01  -1.853485      6.900466 
1 1 1 22  10 5  o 91.417  1.8840 84.879  318.600 318.600 79.986   4.8679  87.431   4.8679  0.40   -0.35  -0.02 0.20   -4.071960      3.768057 
1 1 1 22  10 6  o 100.110 2.1413 90.182  56.300  56.300  103.418  6.0610  97.357   6.0610  0.18   0.27   0.06  -0.14  3.027153       4.282516 
1 1 1 22  10 7  o 112.788 2.0373 105.837 165.800 165.800 135.202  6.4905  119.787  6.4905  -0.20  0.05   -0.01 0.01   6.833542       4.074699 
1 1 1 22  10 8  o 104.234 2.1395 99.297  247.700 247.700 102.511  6.2996  115.301  6.2996  -0.32  -0.78  0.20  -0.20  -6.135239      4.279075 
1 1 1 22  10 9  o 73.822  2.3849 68.045  224.500 224.500 65.191   4.9156  44.956   4.9156  -0.75  -0.74  -0.00 -0.09  13.70529       4.769757 
1 1 1 22  10 10 o 176.695 2.8615 172.239 7.2000  7.2000  289.733  14.269  337.457  14.269  0.59   0.08   -0.03 -0.01  -13.50462      5.722952 
1 1 1 22  10 11 o 179.897 2.4858 175.370 30.100  30.100  318.654  12.647  330.108  12.647  0.15   0.09   -0.02 -0.04  -3.183411      4.971582 
1 1 1 22  10 12 o 185.668 2.5934 181.083 67.400  67.400  325.478  13.601  366.330  13.601  0.52   1.24   0.18  -0.18  -11.00131      5.186838 
1 1 1 22  10 13 o 42.648  3.6774 18.581  204.800 204.800 14.222   4.3429  22.860   4.3429  -0.73  -0.34  -0.10 -0.11  -10.12713      7.354777 
1 1 1 22  10 14 o 70.474  2.4276 66.743  307.900 307.900 54.978   4.8201  44.861   4.8201  0.36   -0.47  0.03  0.11   7.178192       4.855189 
1 1 1 22  10 15 o 55.615  2.7602 43.674  197.900 197.900 26.010   4.2952  36.509   4.2952  -1.55  -0.50  -0.43 -0.31  -9.439232      5.520374 
1 1 1 22  10 16 o 87.671  2.1781 83.011  238.100 238.100 72.207   5.3928  82.038   5.3928  -0.20  -0.32  0.03  -0.06  -5.606865      4.356246 
1 1 1 22  10 17 o 166.685 2.5214 162.473 321.500 321.500 287.203  11.883  270.500  11.883  0.12   -0.10  -0.00 0.02   5.010483       5.042808 
1 1 1 22  10 18 o 131.551 2.3795 128.140 318.800 318.800 159.017  8.8290  188.844  8.8290  0.87   -0.76  -0.02 0.16   -11.33693      4.758955 
1 1 1 22  10 19 f 81.378  2.4498 76.322  27.700  27.700  62.662   5.6314  70.393   5.6314  0.64   0.34   -0.21 -0.31  -4.750252      4.899520 
1 1 1 22  10 20 o 218.546 2.9524 213.001 5.3000  5.3000  455.526  18.231  506.209  18.231  0.63   0.06   -0.06 -0.01  -11.59547      5.904752 
1 1 1 22  10 21 o 87.310  2.9003 84.591  190.200 190.200 79.604   7.1586  73.877   7.1586  -0.29  -0.05  -0.14 -0.05  3.279633       5.800680 
1 1 1 22  10 22 o 119.454 3.5695 116.429 325.600 325.600 156.774  12.026  132.148  12.026  0.31   -0.21  -0.01 0.03   10.30760       7.138989 
1 1 1 22  10 23 o 19.068  8.2650 9.7493  0.0000  0.0000  -0.5727  5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  10 24 o 21.699  8.9961 11.929  0.0000  0.0000  1.5749   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  10 25 o 47.987  9.1306 42.169  0.0000  0.0000  24.673   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  10 26 o 86.043  5.3524 83.149  0.0000  0.0000  75.261   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  10 27 o 31.877  9.9399 19.954  0.0000  0.0000  10.833   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  10 28 o 43.104  9.7489 39.215  0.0000  0.0000  20.474   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  10 29 f 64.872  6.6210 60.134  0.0000  0.0000  43.333   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  10 30 o 120.500 5.7427 117.449 0.0000  0.0000  148.899  13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  10 31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  10 32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  11 0  o 195.263 2.4110 190.352 214.000 214.000 378.118  13.315  385.992  13.315  -0.17  -0.11  -0.06 -0.15  -2.016388      4.821972 
1 1 1 22  11 1  o 76.926  2.3748 71.160  141.900 141.900 64.237   5.1542  54.549   5.1542  -0.39  0.31   -0.02 0.10   6.296913       4.749654 
1 1 1 22  11 2  o 335.717 3.7496 327.094 258.500 258.500 1064.77  35.554  1202.74  35.554  -0.60  -2.97  0.49  -0.21  -20.54858      7.499205 
1 1 1 22  11 3  o 144.180 2.2704 140.298 301.900 301.900 206.979  9.2585  209.556  9.2585  0.06   -0.10  0.12  0.25   -0.8937073     4.540735 
1 1 1 22  11 4  o 119.547 2.1068 115.090 117.900 117.900 153.194  7.1109  133.436  7.1109  -0.48  0.91   0.13  0.19   8.263611       4.213557 
1 1 1 22  11 5  o 130.273 2.3436 126.014 123.000 123.000 150.570  8.5903  190.705  8.5903  -0.41  0.63   0.02  0.03   -15.40461      4.687279 
1 1 1 22  11 6  o 69.686  2.7993 60.998  54.300  54.300  43.095   5.4883  54.644   5.4883  0.53   0.74   0.07  -0.21  -8.286613      5.598594 
1 1 1 22  11 7  o 66.353  2.3982 60.181  298.000 298.000 48.344   4.4861  40.088   4.4861  0.33   -0.62  0.11  0.17   6.221504       4.796495 
1 1 1 22  11 8  o 73.093  2.4009 66.396  273.000 273.000 54.119   4.9633  52.974   4.9633  0.01   -0.09  0.23  0.02   0.7834930      4.801715 
1 1 1 22  11 9  o 139.661 2.2858 135.397 131.700 131.700 205.882  9.0199  185.313  9.0199  -0.07  0.08   0.00  0.00   7.363953       4.571551 
1 1 1 22  11 10 o 171.516 2.5803 167.125 151.000 151.000 279.138  12.504  311.304  12.504  -0.81  0.45   -0.09 0.14   -9.376984      5.160672 
1 1 1 22  11 11 o 179.984 2.4751 175.467 104.900 104.900 329.535  12.599  320.133  12.599  -0.06  0.22   0.11  0.06   2.611801       4.950254 
1 1 1 22  11 12 o 64.034  2.7061 58.871  347.300 347.300 46.865   4.8679  35.793   4.8679  0.62   -0.14  -0.09 0.04   8.645367       5.412296 
1 1 1 22  11 13 o 64.640  2.8312 55.744  246.400 246.400 37.607   5.1542  46.531   5.1542  -0.19  -0.43  0.06  -0.06  -6.903164      5.662444 
1 1 1 22  11 14 o 96.211  2.3456 90.201  317.700 317.700 81.847   6.3473  104.516  6.3473  0.41   -0.37  -0.00 0.04   -11.78085      4.691300 
1 1 1 22  11 15 o 96.332  2.3119 91.385  42.400  42.400  106.711  6.2519  80.367   6.2519  0.47   0.43   -0.00 -0.03  13.67333       4.623870 
1 1 1 22  11 16 o 78.294  2.3249 74.434  327.100 327.100 52.783   5.1065  70.870   5.1065  1.33   -0.86  -0.12 0.27   -11.55102      4.649732 
1 1 1 22  11 17 o 62.448  3.6094 58.067  235.100 235.100 43.668   6.3473  35.220   6.3473  -0.16  -0.23  0.01  -0.04  6.763397       7.218873 
1 1 1 22  11 18 o 76.819  2.4821 72.382  340.100 340.100 58.701   5.3928  59.846   5.3928  0.04   -0.01  -0.04 0.03   -0.7454987     4.964187 
1 1 1 22  11 19 o 50.187  3.0561 44.462  63.200  63.200  21.428   4.2952  29.637   4.2952  0.40   0.80   0.14  -0.19  -8.177971      6.112290 
1 1 1 22  11 20 o 93.816  2.5500 91.367  148.400 148.400 78.124   6.7291  99.505   6.7291  -0.67  0.41   -0.04 0.07   -11.39481      5.099967 
1 1 1 22  11 21 o 166.453 4.6734 162.237 0.0000  0.0000  279.711  15.558  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  11 22 o 113.961 4.4181 110.603 0.0000  0.0000  131.098  10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  11 23 o 93.330  4.5766 90.967  0.0000  0.0000  88.003   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  11 24 o 57.655  6.4979 53.406  0.0000  0.0000  34.027   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  11 25 o 68.149  5.1471 64.789  0.0000  0.0000  47.199   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  11 26 o 32.101  10.643 28.345  0.0000  0.0000  10.786   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  11 27 o 45.503  8.9722 35.786  0.0000  0.0000  22.478   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  11 28 o 30.002  10.636 24.213  0.0000  0.0000  8.8767   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  11 29 o 37.305  10.065 19.213  0.0000  0.0000  15.558   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  11 30 o 30.891  11.167 5.7819  0.0000  0.0000  9.4016   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  12 0  f 236.495 2.8429 230.228 92.500  92.500  592.972  18.994  530.167  18.994  -0.12  2.78   0.81  0.07   13.27829       5.685880 
1 1 1 22  12 1  o 214.586 2.7759 209.114 276.000 276.000 455.240  16.847  468.651  16.847  0.02   -0.23  0.10  0.02   -3.124741      5.551764 
1 1 1 22  12 2  o 98.474  2.3775 93.384  55.900  55.900  85.856   6.5859  109.240  6.5859  0.19   0.28   0.00  -0.01  -11.87358      4.754982 
1 1 1 22  12 3  o 88.995  2.2392 83.864  13.200  13.200  75.595   5.6314  83.231   5.6314  0.28   0.07   -0.06 -0.03  -4.290054      4.478355 
1 1 1 22  12 4  o 97.934  2.4154 90.795  91.900  91.900  90.437   6.6814  102.034  6.6814  -0.05  1.42   0.92  0.06   -5.920822      4.830744 
1 1 1 22  12 5  o 136.471 2.2391 132.929 87.200  87.200  179.443  8.6381  193.998  8.6381  0.03   0.53   0.15  -0.02  -5.332947      4.478267 
1 1 1 22  12 6  o 72.977  2.5445 67.316  307.800 307.800 55.312   5.2496  51.542   5.2496  0.26   -0.34  0.12  0.45   2.583153       5.089026 
1 1 1 22  12 7  o 216.355 2.6299 210.900 322.600 322.600 489.124  16.083  450.468  16.083  0.52   -0.40  -0.02 0.09   8.933563       5.259721 
1 1 1 22  12 8  f 122.184 2.2105 118.988 223.600 223.600 144.508  7.6359  154.865  7.6359  -0.42  -0.40  -0.01 -0.28  -4.237930      4.421052 
1 1 1 22  12 9  o 66.913  2.6227 62.336  287.600 287.600 44.288   4.9633  45.576   4.9633  0.01   -0.05  0.04  0.03   -0.9628601     5.245436 
1 1 1 22  12 10 o 33.003  3.9491 15.197  114.400 114.400 15.272   3.4839  7.6836   3.4839  -0.45  0.99   0.14  0.16   11.94557       7.898132 
1 1 1 22  12 11 o 103.763 2.2942 97.382  314.200 314.200 103.657  6.7291  112.390  6.7291  0.40   -0.41  0.01  0.29   -4.208389      4.588462 
1 1 1 22  12 12 o 107.451 2.2175 103.586 170.200 170.200 123.224  6.7291  108.572  6.7291  -0.87  0.15   -0.24 0.09   6.817657       4.434928 
1 1 1 22  12 13 o 37.801  3.6849 25.772  87.700  87.700  18.851   3.7225  10.881   3.7225  0.01   0.36   0.02  -0.00  10.99039       7.369890 
1 1 1 22  12 14 o 160.445 2.7696 156.381 57.600  57.600  243.441  12.551  274.509  12.551  0.27   0.43   0.02  -0.04  -9.681961      5.539184 
1 1 1 22  12 15 o 224.580 2.7950 218.956 329.400 329.400 512.604  17.753  501.771  17.753  0.22   -0.13  -0.10 0.18   2.411911       5.590029 
1 1 1 22  12 16 o 73.635  2.6816 70.219  125.800 125.800 53.165   5.5837  55.885   5.5837  -0.04  0.05   0.01  0.02   -1.847122      5.363226 
1 1 1 22  12 17 o 184.385 2.6361 179.809 288.500 288.500 350.390  13.745  333.544  13.745  0.18   -0.55  0.22  0.17   4.568314       5.272171 
1 1 1 22  12 18 o 83.287  2.3727 79.057  260.300 260.300 66.146   5.5837  73.352   5.5837  -0.00  -0.03  0.00  -0.00  -4.326218      4.745390 
1 1 1 22  12 19 f 119.332 3.0167 116.323 225.000 225.000 153.147  10.165  134.296  10.165  -0.37  -0.37  -0.00 -0.07  7.898529       6.033330 
1 1 1 22  12 20 o 101.056 3.3957 98.503  51.500  51.500  110.577  9.6880  96.259   9.6880  0.12   0.15   0.00  -0.01  7.083832       6.791385 
1 1 1 22  12 21 o 54.116  5.5559 46.017  0.0000  0.0000  29.732   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  12 22 o 133.374 5.0990 129.998 0.0000  0.0000  180.540  13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  12 23 o 146.269 4.8941 142.565 0.0000  0.0000  217.097  14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  12 24 o 152.463 5.0240 148.602 0.0000  0.0000  236.282  15.319  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  12 25 o 72.100  5.6594 67.823  0.0000  0.0000  53.117   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  12 26 o 65.472  5.8678 59.319  0.0000  0.0000  43.906   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  12 27 o 97.037  5.1149 94.552  0.0000  0.0000  96.116   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  12 28 o 82.353  5.2445 78.292  0.0000  0.0000  69.295   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  12 29 f 42.138  8.8849 23.875  0.0000  0.0000  19.567   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  13 0  o 67.721  2.7608 63.634  334.000 334.000 58.796   5.1542  34.839   5.1542  1.86   -0.91  -0.15 0.19   17.68833       5.521603 
1 1 1 22  13 1  o 29.106  4.5819 10.724  245.900 245.900 8.9721   3.6748  8.8290   3.6748  -0.01  -0.02  0.11  -0.13  0.2389870      9.163705 
1 1 1 22  13 2  o 119.238 2.3983 115.941 157.900 157.900 121.696  8.0176  165.173  8.0176  -2.98  1.21   -0.36 0.35   -18.23103      4.796541 
1 1 1 22  13 3  o 109.960 2.2743 105.806 270.800 270.800 128.855  7.0632  113.870  7.0632  0.01   -0.62  0.13  0.00   6.814026       4.548588 
1 1 1 22  13 4  o 114.851 2.4845 111.315 326.800 326.800 138.018  8.0654  126.803  8.0654  0.32   -0.21  -0.04 0.09   4.882469       4.968987 
1 1 1 22  13 5  o 231.699 2.9348 225.849 346.800 346.800 542.193  19.233  536.610  19.233  0.07   -0.02  -0.06 0.03   1.204956       5.869605 
1 1 1 22  13 6  o 47.447  3.0358 42.799  340.700 340.700 20.283   4.0565  25.103   4.0565  0.36   -0.13  -0.08 0.07   -5.079472      6.071541 
1 1 1 22  13 7  o 152.916 2.4200 149.020 276.300 276.300 220.342  10.452  249.358  10.452  0.10   -0.91  0.15  0.03   -9.487656      4.839950 
1 1 1 22  13 8  f 51.883  2.9803 48.751  326.000 326.000 18.946   4.1997  36.604   4.1997  2.19   -1.48  -0.17 0.43   -17.01714      5.960540 
1 1 1 22  13 9  o 113.819 2.4061 110.697 126.700 126.700 149.710  7.6836  111.722  7.6836  -1.72  2.31   0.14  0.46   16.68806       4.812137 
1 1 1 22  13 10 o 97.408  2.2191 90.931  147.500 147.500 99.839   6.1087  90.676   6.1087  -0.27  0.17   -0.03 0.06   4.703407       4.438293 
1 1 1 22  13 11 f 152.492 2.4233 148.635 122.500 122.500 235.184  10.452  231.844  10.452  -0.01  0.02   0.00  0.01   1.095383       4.846513 
1 1 1 22  13 12 f 111.648 2.2872 107.810 128.100 128.100 115.635  7.2063  135.011  7.2063  -0.79  1.00   0.08  0.33   -8.677269      4.574385 
1 1 1 22  13 13 o 57.918  2.7982 55.376  324.600 324.600 35.029   4.5815  32.500   4.5815  0.26   -0.19  -0.13 0.38   2.183575       5.596419 
1 1 1 22  13 14 o 115.145 2.4622 112.208 304.300 304.300 135.966  8.0176  130.573  8.0176  0.17   -0.24  0.09  0.24   2.341751       4.924424 
1 1 1 22  13 15 o 85.961  2.2236 82.404  325.700 325.700 80.367   5.3928  68.293   5.3928  0.87   -0.59  -0.11 0.27   7.023064       4.447210 
1 1 1 22  13 16 o 40.985  4.3666 36.519  0.0000  0.0000  16.942   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  13 17 o 41.532  3.4398 29.608  173.300 173.300 20.044   4.0088  15.033   4.0088  -0.34  0.04   -0.06 0.01   6.032799       6.879599 
1 1 1 22  13 18 o 53.142  3.8167 45.139  0.0000  0.0000  28.444   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  13 19 o 79.583  3.3555 77.200  171.900 171.900 86.476   7.2541  45.004   7.2541  -2.82  0.40   -0.22 0.06   26.05602       6.710999 
1 1 1 22  13 20 o 48.900  5.1238 42.608  0.0000  0.0000  24.292   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  13 21 o 19.474  8.4024 12.626  0.0000  0.0000  -0.1909  5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  13 22 o 81.915  4.8065 79.191  0.0000  0.0000  68.150   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  13 23 o 124.777 4.9339 121.617 0.0000  0.0000  158.253  12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  13 24 o 99.218  4.7379 96.650  0.0000  0.0000  100.030  9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  13 25 o 84.305  5.0948 80.449  0.0000  0.0000  72.541   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  13 26 o 104.699 5.0368 102.048 0.0000  0.0000  111.817  10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  13 27 o 22.837  9.9421 12.948  0.0000  0.0000  -0.1432  8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  14 0  o 97.815  2.1739 94.341  200.200 200.200 93.921   6.0132  98.073   6.0132  -0.35  -0.13  -0.35 -0.30  -2.122360      4.347732 
1 1 1 22  14 1  o 88.791  2.4475 84.575  357.500 357.500 89.626   6.1087  69.343   6.1087  0.80   -0.03  -0.08 0.01   11.42161       4.895081 
1 1 1 22  14 2  o 14.662  6.4178 4.7394  0.0000  0.0000  -0.7636  3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  14 3  o 71.628  2.1943 67.781  313.900 313.900 42.570   4.3906  61.230   4.3906  1.49   -1.55  0.02  0.41   -13.02566      4.388526 
1 1 1 22  14 4  o 75.172  2.4449 71.498  204.400 204.400 69.725   5.1065  45.099   5.1065  -2.38  -1.08  -0.27 -0.31  16.37949       4.889869 
1 1 1 22  14 5  o 113.761 2.4936 110.038 320.900 320.900 113.249  7.9699  147.897  7.9699  2.12   -1.72  -0.11 0.52   -15.22822      4.987289 
1 1 1 22  14 6  f 80.348  2.2034 76.614  175.700 175.700 75.070   4.9633  55.264   4.9633  -1.19  0.09   -0.14 0.02   12.32476       4.406711 
1 1 1 22  14 7  o 104.698 2.3322 101.200 277.000 277.000 97.834   6.8723  123.033  6.8723  0.08   -0.65  0.05  0.01   -12.03375      4.664421 
1 1 1 22  14 8  o 37.460  3.6732 32.291  44.300  44.300  16.131   3.8657  12.361   3.8657  0.22   0.22   -0.00 -0.09  5.032280       7.346474 
1 1 1 22  14 9  o 55.301  2.7901 40.519  336.500 336.500 34.361   4.3429  27.394   4.3429  0.54   -0.23  -0.11 0.12   6.299782       5.580126 
1 1 1 22  14 10 o 65.146  2.5549 61.265  169.700 169.700 34.170   4.6292  52.115   4.6292  -1.70  0.31   -0.21 0.08   -13.77240      5.109767 
1 1 1 22  14 11 o 67.248  2.4339 63.231  135.700 135.700 45.052   4.6292  45.863   4.6292  -0.06  0.06   -0.01 0.25   -0.6032181     4.867738 
1 1 1 22  14 12 f 54.088  2.6830 48.488  296.000 296.000 29.780   4.1043  29.112   4.1043  0.03   -0.06  0.09  0.12   0.6176414      5.365923 
1 1 1 22  14 13 o 32.020  4.5458 19.686  0.0000  0.0000  10.356   2.9112  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  14 14 o 72.163  2.5266 69.007  185.800 185.800 54.405   5.1542  50.444   5.1542  -0.16  -0.02  -0.05 -0.01  2.744537       5.053191 
1 1 1 22  14 15 o 75.655  2.2365 73.165  349.500 349.500 52.687   4.7724  62.566   4.7724  0.40   -0.07  -0.05 0.02   -6.528931      4.473009 
1 1 1 22  14 16 o 26.502  6.0701 15.237  0.0000  0.0000  7.4450   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  14 17 o 91.295  2.9571 86.832  11.900  11.900  84.090   7.6359  84.376   7.6359  0.01   0.00   -0.10 -0.04  -0.1568222     5.914204 
1 1 1 22  14 18 o 163.301 3.4923 159.166 0.0000  0.0000  268.687  11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  14 19 o 109.056 3.1946 106.294 0.0000  0.0000  119.740  6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  14 20 o 114.271 3.4246 111.028 0.0000  0.0000  131.623  7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  14 21 o 68.409  4.7788 62.840  0.0000  0.0000  47.533   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  14 22 o 89.772  5.5022 86.915  0.0000  0.0000  82.467   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  14 23 o 35.590  9.0327 26.640  0.0000  0.0000  13.983   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  14 24 o 37.180  10.468 20.931  0.0000  0.0000  15.510   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  14 25 o 91.292  5.0446 88.957  0.0000  0.0000  85.187   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  15 0  o 56.499  2.8434 48.935  234.300 234.300 29.732   4.5338  34.648   4.5338  -0.11  -0.15  0.01  -0.03  -4.350128      5.686816 
1 1 1 22  15 1  o 72.972  2.4279 70.495  166.800 166.800 66.241   4.9156  42.140   4.9156  -4.51  1.05   -0.98 0.48   16.51373       4.855844 
1 1 1 22  15 2  o 37.094  4.6316 27.849  0.0000  0.0000  13.888   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  15 3  o 107.006 2.3972 104.117 347.700 347.700 112.772  7.2541  117.401  7.2541  0.43   -0.09  -0.52 0.24   -2.163078      4.794307 
1 1 1 22  15 4  o 105.156 2.1399 102.499 240.600 240.600 120.646  6.3473  101.796  6.3473  -0.19  -0.35  0.01  -0.02  8.963371       4.279813 
1 1 1 22  15 5  o 90.904  2.3642 86.665  355.600 355.600 90.485   6.0610  75.929   6.0610  0.98   -0.08  -0.20 0.03   8.006134       4.728307 
1 1 1 22  15 6  o 45.643  3.2166 41.070  346.600 346.600 24.864   4.1043  17.515   4.1043  0.41   -0.10  -0.05 0.02   8.051086       6.433114 
1 1 1 22  15 7  o 32.914  4.2774 23.271  0.0000  0.0000  10.929   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  15 8  o 174.724 2.5498 170.324 218.900 218.900 301.330  12.599  313.261  12.599  -0.16  -0.13  -0.01 -0.05  -3.414261      5.099603 
1 1 1 22  15 9  o 42.995  3.2326 37.904  183.300 183.300 16.703   3.9134  20.760   3.9134  -0.18  -0.01  -0.03 -0.00  -4.717415      6.465101 
1 1 1 22  15 10 o 121.023 2.3707 117.806 349.700 349.700 143.697  8.1131  150.904  8.1131  0.07   -0.01  -0.01 0.00   -2.977264      4.741358 
1 1 1 22  15 11 o 68.972  2.2262 64.568  30.300  30.300  47.629   4.3429  48.010   4.3429  0.03   0.01   -0.07 -0.13  -0.2767715     4.452403 
1 1 1 22  15 12 o 70.629  2.1741 67.805  45.600  45.600  49.633   4.3429  50.683   4.3429  0.06   0.06   0.00  -0.14  -0.7432785     4.348106 
1 1 1 22  15 13 o 55.592  2.6760 52.356  48.100  48.100  29.016   4.1997  33.407   4.1997  0.19   0.21   0.01  -0.08  -3.948990      5.352018 
1 1 1 22  15 14 o 61.880  2.6460 59.796  193.900 193.900 39.897   4.6292  37.368   4.6292  -0.16  -0.04  -0.09 -0.04  2.043774       5.292016 
1 1 1 22  15 15 f 69.471  2.6044 66.985  87.100  87.100  52.401   5.1065  45.099   5.1065  0.01   0.15   0.01  -0.00  5.255295       5.208784 
1 1 1 22  15 16 f 152.934 3.3702 149.062 0.0000  0.0000  235.709  10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  15 17 f 59.926  3.5837 53.769  0.0000  0.0000  36.223   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  15 18 o 21.251  6.9397 11.267  0.0000  0.0000  4.5338   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  15 19 o 22.351  7.5033 11.235  0.0000  0.0000  4.9633   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  15 20 o 58.462  3.7143 55.608  0.0000  0.0000  34.552   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  15 21 o 106.254 4.0873 103.392 0.0000  0.0000  114.395  8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  15 22 o 92.780  5.2724 89.916  0.0000  0.0000  88.099   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  16 0  o 105.539 2.2900 102.136 73.700  73.700  119.453  6.8245  104.754  6.8245  0.14   0.48   0.06  -0.04  6.963814       4.579906 
1 1 1 22  16 1  o 44.199  2.5986 40.760  45.000  45.000  18.660   3.2452  20.712   3.2452  0.02   0.02   -0.00 -0.00  -2.321461      5.197155 
1 1 1 22  16 2  o 80.773  2.4475 74.345  313.000 313.000 69.677   5.5837  61.755   5.5837  0.23   -0.25  0.00  0.07   4.904007       4.894903 
1 1 1 22  16 3  o 96.272  2.3708 93.795  234.200 234.200 86.619   6.4428  100.125  6.4428  -0.39  -0.55  0.04  -0.12  -7.014488      4.741574 
1 1 1 22  16 4  f 85.064  2.3450 80.125  101.000 101.000 67.768   5.6314  78.029   5.6314  -0.12  0.59   0.12  0.05   -6.031136      4.690042 
1 1 1 22  16 5  o 110.962 2.3418 108.120 50.600  50.600  140.691  7.3018  108.190  7.3018  1.20   1.46   0.04  -0.22  14.64477       4.683610 
1 1 1 22  16 6  o 61.336  2.9204 56.099  330.900 330.900 31.832   5.0110  44.717   5.0110  0.11   -0.06  -0.00 0.00   -10.50397      5.840850 
1 1 1 22  16 7  o 169.980 2.5414 165.676 30.000  30.000  296.176  12.217  286.297  12.217  0.11   0.07   -0.01 -0.03  2.905884       5.082896 
1 1 1 22  16 8  o 110.776 2.2700 107.989 314.600 314.600 120.551  7.1109  126.469  7.1109  0.11   -0.12  0.00  0.05   -2.671059      4.540019 
1 1 1 22  16 9  o 133.454 2.2382 130.103 66.900  66.900  175.816  8.4472  182.640  8.4472  0.12   0.27   0.12  -0.13  -2.556900      4.476347 
1 1 1 22  16 10 o 123.014 2.3182 119.867 229.600 229.600 154.101  8.0654  150.665  8.0654  -0.07  -0.09  0.01  -0.08  1.396645       4.636349 
1 1 1 22  16 11 o 24.727  5.7085 20.716  0.0000  0.0000  6.4905   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  16 12 o 24.779  6.0212 9.2461  0.0000  0.0000  6.5382   2.9589  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  16 13 o 75.507  2.7041 72.977  98.800  98.800  58.319   5.7746  56.839   5.7746  -0.01  0.05   0.04  0.01   0.9796677      5.408118 
1 1 1 22  16 14 o 58.031  4.1119 54.112  0.0000  0.0000  34.075   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  16 15 o 57.273  3.8331 49.210  0.0000  0.0000  33.168   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  16 16 f 72.650  4.8940 69.546  0.0000  0.0000  53.785   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  16 17 o 34.957  8.8588 22.265  0.0000  0.0000  13.458   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  16 18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  16 19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 22  17 0  o 116.328 2.2203 113.398 172.500 172.500 131.432  7.3018  141.120  7.3018  -0.46  0.06   -0.15 0.04   -4.164093      4.440572 
1 1 1 22  17 1  o 75.387  2.2082 72.289  142.200 142.200 73.543   4.5815  42.904   4.5815  -2.63  2.04   -0.09 0.33   20.32117       4.416425 
1 1 1 22  17 2  o 20.788  6.6291 7.4146  0.0000  0.0000  4.3906   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  17 3  o 63.700  2.5011 60.894  141.200 141.200 45.481   4.4861  36.604   4.4861  -0.81  0.65   -0.07 0.31   6.967621       5.002232 
1 1 1 22  17 4  o 43.948  4.7781 38.044  0.0000  0.0000  19.615   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  17 5  o 28.199  7.2406 14.074  0.0000  0.0000  8.5426   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  17 6  o 59.434  3.4126 53.412  0.0000  0.0000  35.602   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  17 7  o 40.161  5.1098 29.735  0.0000  0.0000  16.417   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  17 8  o 142.602 3.4136 138.991 0.0000  0.0000  205.023  9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  17 9  o 82.598  2.6002 79.924  265.000 265.000 74.306   6.0610  63.712   6.0610  -0.03  -0.34  0.04  -0.01  6.413414       5.200405 
1 1 1 22  17 10 o 112.569 2.4585 109.694 260.600 260.600 125.801  7.8267  130.048  7.8267  -0.02  -0.12  0.06  -0.02  -1.886581      4.916904 
1 1 1 22  17 11 f 63.177  5.4389 59.461  0.0000  0.0000  40.852   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  17 12 o 25.058  8.7036 7.4007  0.0000  0.0000  6.1564   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  17 13 o 82.110  7.0909 77.029  0.0000  0.0000  70.107   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  17 14 o 86.736  6.0800 83.007  0.0000  0.0000  77.504   10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  17 15 o 43.299  11.608 25.351  0.0000  0.0000  21.667   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  18 0  o 105.919 2.4359 103.193 125.800 125.800 134.677  7.2063  93.635   7.2063  -1.37  1.89   0.06  0.19   19.37463       4.871739 
1 1 1 22  18 1  o 60.817  3.3743 54.307  0.0000  0.0000  37.320   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  18 2  o 25.453  5.9977 11.183  0.0000  0.0000  6.9200   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  18 3  o 72.122  4.8305 69.596  0.0000  0.0000  52.974   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  18 4  o 42.596  8.6480 19.701  0.0000  0.0000  19.805   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  18 5  f 83.440  4.5757 80.072  0.0000  0.0000  70.775   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  18 6  o 43.526  6.4142 20.756  0.0000  0.0000  19.567   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  18 7  f 61.804  5.6370 57.053  0.0000  0.0000  39.181   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  18 8  o 74.945  5.2535 70.238  0.0000  0.0000  57.460   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 22  18 9  o 17.522  8.2556 9.6454  0.0000  0.0000  -7.5404  7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  0  0  o 25.694  4.4542 0.8277  0.0000  0.0000  7.1109   2.0999  7.1109   2.0999  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  1  o 62.085  3.5212 59.202  0.0000  0.0000  38.943   4.3429  38.943   4.3429  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  2  o 162.514 3.7044 149.039 0.0000  0.0000  264.725  12.026  264.725  12.026  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  3  o 139.922 3.6722 139.922 0.0000  0.0000  196.337  10.261  196.337  10.261  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  4  o 119.776 3.8538 119.743 0.0000  0.0000  144.031  9.2107  144.031  9.2107  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  5  o 109.467 3.6053 109.457 0.0000  0.0000  120.312  7.8745  120.312  7.8745  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  6  o 70.629  4.4625 69.156  0.0000  0.0000  50.540   6.2519  50.540   6.2519  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  7  o 199.545 5.7745 199.545 0.0000  0.0000  400.023  23.003  400.023  23.003  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  8  o 58.326  5.0641 57.596  0.0000  0.0000  34.839   5.8223  34.839   5.8223  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  9  o 25.521  9.4890 7.7522  0.0000  0.0000  8.7812   4.4861  8.7812   4.4861  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  10 o 36.210  7.8193 34.651  0.0000  0.0000  14.842   4.9633  14.842   4.9633  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  11 o 318.769 7.3446 318.769 0.0000  0.0000  1021.53  46.770  1021.53  46.770  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  12 o 54.837  5.1769 53.967  0.0000  0.0000  30.925   5.5837  30.925   5.5837  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  13 f 183.927 5.2247 183.927 0.0000  0.0000  339.795  19.185  339.795  19.185  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  14 f 437.552 9.7015 437.552 0.0000  0.0000  1930.58  84.806  1930.58  84.806  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  15 o 124.870 4.2724 124.869 0.0000  0.0000  156.678  10.642  156.678  10.642  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  16 o 91.111  4.3956 73.648  0.0000  0.0000  83.708   7.9699  83.708   7.9699  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  17 o 50.091  8.7373 46.696  0.0000  0.0000  27.155   8.0176  27.155   8.0176  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  18 o 138.171 5.1273 138.171 0.0000  0.0000  192.089  14.126  192.089  14.126  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  19 o 121.339 5.0136 121.339 0.0000  0.0000  148.279  12.122  148.279  12.122  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  20 f 212.306 5.8544 212.306 0.0000  0.0000  453.045  24.817  453.045  24.817  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  21 o 120.224 5.2013 120.224 0.0000  0.0000  145.702  12.456  145.702  12.456  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  22 o 16.110  10.177 10.654  0.0000  0.0000  1.4317   6.8245  1.4317   6.8245  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  23 o 73.560  7.4704 69.232  0.0000  0.0000  56.076   10.786  56.076   10.786  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  24 o 68.904  6.9139 68.420  0.0000  0.0000  49.156   9.3539  49.156   9.3539  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  25 o 55.725  7.3025 50.359  0.0000  0.0000  31.832   8.1131  31.832   8.1131  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  26 o 39.228  14.893 15.457  0.0000  0.0000  21.285   10.929  21.285   10.929  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  27 o 48.755  13.751 39.352  0.0000  0.0000  29.350   11.597  29.350   11.597  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  28 o 89.773  5.1929 89.770  0.0000  0.0000  81.799   9.2585  81.799   9.2585  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  29 o 79.917  6.8132 79.859  0.0000  0.0000  65.859   10.738  65.859   10.738  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  30 o 112.769 11.716 112.769 0.0000  0.0000  135.059  25.914  135.059  25.914  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  31 o 33.246  17.884 32.192  0.0000  0.0000  17.515   16.226  17.515   16.226  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  32 o 27.122  17.854 24.208  0.0000  0.0000  1.3363   23.671  1.3363   23.671  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 23  0  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  0  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  0  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  0  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  0  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  1  0  o 99.053  1.4281 93.207  11.200  11.200  114.824  3.9611  82.801   3.9611  6.72   1.34   -1.58 -0.66  16.16447       2.856106 
1 1 1 23  1  1  o 97.270  1.4469 85.758  283.900 283.900 84.090   3.9611  105.852  3.9611  0.61   -2.45  0.47  0.25   -11.18654      2.893870 
1 1 1 23  1  2  o 120.813 1.9842 117.576 189.900 189.900 126.087  6.7291  167.559  6.7291  -5.38  -0.93  -1.17 -0.42  -17.16383      3.968429 
1 1 1 23  1  3  o 255.834 2.9151 249.327 292.600 292.600 652.579  21.094  659.022  21.094  0.04   -0.09  0.07  0.07   -1.259155      5.830299 
1 1 1 23  1  4  o 338.534 3.6635 329.937 208.600 208.600 1163.66  35.077  1135.79  35.077  -0.22  -0.12  -0.04 -0.07  4.116425       7.327086 
1 1 1 23  1  5  o 220.798 3.0338 215.181 69.800  69.800  487.883  18.946  489.315  18.946  0.01   0.02   0.04  -0.03  -0.3242188     6.067627 
1 1 1 23  1  6  f 183.339 2.5888 178.418 24.800  24.800  300.423  13.363  375.016  13.363  3.99   1.84   -0.46 -0.54  -20.34291      5.177655 
1 1 1 23  1  7  o 265.641 3.6292 258.902 301.400 301.400 737.623  27.250  679.066  27.250  0.49   -0.81  0.07  0.14   11.02194       7.258452 
1 1 1 23  1  8  o 271.017 3.6297 264.146 57.500  57.500  735.619  27.823  738.530  27.823  0.01   0.01   0.01  -0.02  -0.5371094     7.259317 
1 1 1 23  1  9  o 133.031 2.3729 128.014 136.100 136.100 171.091  8.9244  183.499  8.9244  -0.24  0.23   -0.00 0.07   -4.663681      4.745833 
1 1 1 23  1  10 o 75.787  2.0930 69.578  228.000 228.000 56.648   4.4861  58.367   4.4861  -0.06  -0.06  0.01  -0.07  -1.133492      4.185951 
1 1 1 23  1  11 o 238.938 2.9800 232.918 153.800 153.800 574.789  20.140  569.873  20.140  -0.05  0.03   -0.03 0.04   1.028625       5.960086 
1 1 1 23  1  12 o 139.498 2.1176 134.970 117.800 117.800 201.253  8.3517  188.558  8.3517  -0.21  0.39   0.07  0.10   4.550095       4.235117 
1 1 1 23  1  13 o 252.407 3.1559 246.000 276.500 276.500 623.849  22.526  654.297  22.526  0.03   -0.28  0.04  0.01   -6.031540      6.311852 
1 1 1 23  1  14 o 249.023 3.0491 242.711 94.900  94.900  623.515  21.476  620.127  21.476  -0.00  0.02   0.02  0.00   0.6803284      6.098129 
1 1 1 23  1  15 o 69.471  2.7707 62.920  15.600  15.600  50.444   5.4405  46.340   5.4405  0.33   0.09   -0.19 -0.11  2.953934       5.541369 
1 1 1 23  1  16 o 175.674 2.4343 171.144 345.100 345.100 330.728  12.074  288.301  12.074  1.13   -0.30  -0.12 0.07   12.07541       4.868611 
1 1 1 23  1  17 o 115.567 2.4238 111.364 151.800 151.800 131.957  7.9222  135.632  7.9222  -0.03  0.02   -0.00 0.01   -1.589874      4.847606 
1 1 1 23  1  18 o 133.550 2.4014 116.216 127.900 127.900 173.000  9.0676  184.454  9.0676  -0.21  0.27   0.02  0.09   -4.288208      4.802878 
1 1 1 23  1  19 o 47.657  3.5541 42.581  189.200 189.200 25.151   4.7724  20.569   4.7724  -0.60  -0.10  -0.32 -0.11  4.806778       7.108133 
1 1 1 23  1  20 o 102.311 2.5785 93.273  42.800  42.800  96.975   7.4450  113.154  7.4450  0.26   0.24   -0.00 -0.03  -7.906555      5.157034 
1 1 1 23  1  21 o 48.594  3.7915 40.343  4.8000  4.8000  17.562   5.0588  30.830   5.0588  0.97   0.08   -0.12 -0.02  -13.65107      7.582963 
1 1 1 23  1  22 o 186.005 2.8965 181.300 157.700 157.700 364.755  15.224  329.869  15.224  -0.24  0.10   -0.01 0.01   9.377762       5.792974 
1 1 1 23  1  23 o 138.030 2.6671 134.625 177.000 177.000 182.210  10.404  200.202  10.404  -0.59  0.03   -0.14 0.02   -6.517410      5.334188 
1 1 1 23  1  24 o 89.085  2.9739 85.844  127.700 127.700 80.892   7.4927  78.506   7.4927  -0.02  0.02   0.00  0.01   1.339287       5.947783 
1 1 1 23  1  25 o 123.389 2.7897 119.535 168.700 168.700 151.954  9.7357  153.815  9.7357  -0.10  0.02   -0.29 0.12   -0.7542038     5.579336 
1 1 1 23  1  26 o 174.517 2.9012 170.094 181.400 181.400 313.786  14.317  298.419  14.317  -0.09  -0.00  -0.01 -0.00  4.402771       5.802433 
1 1 1 23  1  27 o 95.586  2.7714 90.672  140.600 140.600 91.582   7.4927  92.107   7.4927  -0.01  0.01   -0.00 0.02   -0.2746048     5.542792 
1 1 1 23  1  28 o 73.065  3.1429 69.570  265.600 265.600 51.494   6.4905  56.124   6.4905  -0.00  -0.03  0.00  -0.00  -3.167870      6.285734 
1 1 1 23  1  29 f 128.825 3.5211 125.573 153.600 153.600 183.117  12.790  152.956  12.790  -0.42  0.21   -0.02 0.03   11.70645       7.042126 
1 1 1 23  1  30 o 71.306  6.3248 67.826  0.0000  0.0000  51.781   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  1  31 f 94.492  8.9648 91.401  0.0000  0.0000  92.823   16.942  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  1  32 o 47.263  15.735 41.403  0.0000  0.0000  25.485   17.419  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  1  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  1  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  1  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  1  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  1  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  2  0  o 85.094  1.4673 71.568  158.900 158.900 72.397   3.5316  72.493   3.5316  -0.00  0.00   -0.01 0.01   -0.5608368E-01 2.934657 
1 1 1 23  2  1  o 224.249 2.2126 218.586 15.300  15.300  515.229  14.031  491.797  14.031  0.28   0.08   -0.03 -0.02  5.224670       4.425155 
1 1 1 23  2  2  o 273.388 3.1415 266.874 226.900 226.900 755.472  24.292  742.825  24.292  -0.25  -0.27  0.03  -0.47  2.313019       6.283085 
1 1 1 23  2  3  o 129.034 1.9745 122.259 280.800 280.800 166.605  7.2063  166.700  7.2063  0.00   -0.01  0.28  0.11   -0.3698730E-01 3.949069 
1 1 1 23  2  4  o 279.786 3.0908 272.323 229.800 229.800 825.579  24.435  744.687  24.435  -1.96  -2.32  0.13  -0.78  14.45609       6.181611 
1 1 1 23  2  5  o 367.483 4.5870 358.177 267.200 267.200 1365.05  47.676  1349.97  47.676  -0.00  -0.03  0.00  -0.00  2.051910       9.173948 
1 1 1 23  2  6  o 208.012 2.8968 202.585 66.400  66.400  420.688  17.038  446.745  17.038  0.30   0.68   0.16  -0.17  -6.263428      5.793633 
1 1 1 23  2  7  o 191.025 2.7144 186.042 280.400 280.400 384.513  14.651  347.193  14.651  0.23   -1.28  0.26  0.10   9.768417       5.428715 
1 1 1 23  2  8  o 142.036 2.3765 136.642 245.600 245.600 196.623  9.5448  207.552  9.5448  -0.19  -0.42  0.13  -0.15  -3.847183      4.753047 
1 1 1 23  2  9  o 84.763  2.1313 73.594  117.100 117.100 74.975   5.1065  68.961   5.1065  -0.05  0.09   0.01  0.01   3.547066       4.262686 
1 1 1 23  2  10 o 81.020  2.2519 73.541  66.400  66.400  69.534   5.1542  62.041   5.1542  0.49   1.13   0.64  -0.70  4.623947       4.503831 
1 1 1 23  2  11 o 193.719 2.5613 188.608 102.100 102.100 413.720  13.983  340.034  13.983  -0.56  2.62   0.27  0.12   19.01878       5.122571 
1 1 1 23  2  12 o 44.890  3.4049 25.717  20.000  20.000  22.955   4.2952  17.658   4.2952  0.57   0.21   -0.16 -0.14  5.900425       6.809791 
1 1 1 23  2  13 o 101.160 2.0350 94.505  53.700  53.700  101.127  5.8223  103.800  5.8223  0.01   0.02   0.00  -0.00  -1.320953      4.070062 
1 1 1 23  2  14 o 181.802 2.5817 177.054 127.000 127.000 317.747  13.267  344.854  13.267  -0.66  0.88   0.09  0.31   -7.455170      5.163490 
1 1 1 23  2  15 o 189.765 3.0893 184.811 256.600 256.600 382.318  16.560  340.511  16.560  -0.32  -1.35  0.25  -0.13  11.01527       6.178522 
1 1 1 23  2  16 o 140.364 2.2484 136.708 38.300  38.300  192.710  8.9244  201.968  8.9244  0.18   0.14   -0.01 -0.06  -3.298019      4.496760 
1 1 1 23  2  17 o 244.688 3.8322 238.436 223.200 223.200 637.498  26.487  566.246  26.487  -0.80  -0.75  -0.01 -0.13  14.55975       7.664414 
1 1 1 23  2  18 o 151.698 2.3358 148.005 340.100 340.100 229.839  10.022  231.223  10.022  0.07   -0.02  -0.26 0.22   -0.4561615     4.671574 
1 1 1 23  2  19 o 259.253 3.4429 252.691 132.300 132.300 675.391  25.246  673.864  25.246  -0.01  0.01   0.00  0.02   0.2945251      6.885799 
1 1 1 23  2  20 o 153.634 2.4711 149.504 211.200 211.200 236.950  10.738  236.139  10.738  -0.02  -0.01  -0.04 -0.07  0.2640381      4.942186 
1 1 1 23  2  21 o 30.748  8.9371 8.0783  0.0000  0.0000  9.7834   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  2  22 f 128.882 2.3963 124.960 117.900 117.900 162.548  8.7335  170.470  8.7335  -0.14  0.26   0.08  0.12   -3.073418      4.792622 
1 1 1 23  2  23 o 183.302 2.6880 178.594 212.100 212.100 332.589  13.935  341.561  13.935  -0.30  -0.19  -0.16 -0.32  -2.447357      5.376091 
1 1 1 23  2  24 o 76.482  4.2194 71.675  196.200 196.200 55.551   9.1153  62.566   9.1153  -0.15  -0.04  -0.03 -0.02  -4.586357      8.438871 
1 1 1 23  2  25 o 50.572  6.4643 46.149  0.0000  0.0000  25.866   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  2  26 o 59.116  3.5444 55.824  273.200 273.200 33.073   5.9178  37.416   5.9178  0.01   -0.21  0.07  0.01   -3.673183      7.088703 
1 1 1 23  2  27 o 60.785  5.6922 54.108  0.0000  0.0000  37.368   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  2  28 o 204.275 4.9412 199.101 0.0000  0.0000  421.260  20.187  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  2  29 o 89.501  5.1989 85.789  0.0000  0.0000  81.035   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  2  30 o 100.137 5.7191 97.601  0.0000  0.0000  101.843  11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  2  31 o 119.495 5.6313 116.470 0.0000  0.0000  145.033  13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  2  32 o 66.189  17.477 63.269  0.0000  0.0000  53.690   23.480  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  2  33 o 147.511 10.143 143.777 0.0000  0.0000  231.939  29.923  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  2  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  2  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  2  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  2  37 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  3  0  f 36.230  2.3728 27.224  104.300 104.300 9.2585   2.3385  17.706   2.3385  -0.63  2.48   0.59  0.32   -11.65782      4.745636 
1 1 1 23  3  1  o 111.701 1.7981 104.449 4.1000  4.1000  121.410  5.6792  128.378  5.6792  0.43   0.03   -0.22 -0.03  -3.118904      3.596154 
1 1 1 23  3  2  o 37.568  3.1974 30.364  116.600 116.600 12.981   3.3884  15.367   3.3884  -0.20  0.41   0.23  0.31   -3.175842      6.394789 
1 1 1 23  3  3  o 60.288  2.1830 44.565  145.000 145.000 36.557   3.7225  36.223   3.7225  -0.00  0.00   -0.00 0.00   0.2770615      4.366076 
1 1 1 23  3  4  o 202.852 3.0030 197.863 30.600  30.600  406.896  17.228  418.015  17.228  0.25   0.15   -0.09 -0.17  -2.740845      6.005924 
1 1 1 23  3  5  o 92.439  2.0453 86.045  201.600 201.600 82.610   5.3451  88.528   5.3451  -0.25  -0.10  -0.06 -0.06  -3.200897      4.090525 
1 1 1 23  3  6  o 191.632 2.7654 186.792 317.100 317.100 333.734  14.938  403.889  14.938  1.87   -1.74  -0.02 0.31   -18.30444      5.530761 
1 1 1 23  3  7  o 92.230  2.3234 83.074  207.900 207.900 85.140   6.0610  85.235   6.0610  -0.01  -0.00  -0.23 -0.34  -0.5174255E-01 4.646809 
1 1 1 23  3  8  o 259.775 3.3970 252.932 244.700 244.700 674.055  24.960  679.830  24.960  -0.08  -0.17  0.36  -0.43  -1.111450      6.794061 
1 1 1 23  3  9  o 274.507 5.2268 267.549 25.700  25.700  838.417  40.422  683.838  40.422  0.96   0.46   -0.03 -0.04  28.15567       10.45364 
1 1 1 23  3  10 o 113.133 2.2827 107.517 215.100 215.100 124.321  7.3018  132.100  7.3018  -0.49  -0.34  -0.14 -0.38  -3.438004      4.565371 
1 1 1 23  3  11 o 30.452  4.8747 12.206  230.700 230.700 10.070   4.1043  9.3539   4.1043  -0.04  -0.05  0.02  -0.10  1.138044       9.749433 
1 1 1 23  3  12 o 20.489  5.1933 7.8631  244.400 244.400 6.3950   4.2474  -1.1454  4.2474  -0.18  -0.38  0.05  -0.06  9.338650       10.38658 
1 1 1 23  3  13 o 78.415  2.3307 70.344  234.600 234.600 67.148   5.1542  56.267   5.1542  -0.72  -1.01  0.15  -0.42  6.938118       4.661449 
1 1 1 23  3  14 o 82.947  2.0653 78.072  226.100 226.100 83.422   4.7724  55.742   4.7724  -2.51  -2.61  0.02  -0.59  16.68526       4.130678 
1 1 1 23  3  15 o 156.788 2.5720 151.300 102.800 102.800 246.161  11.406  246.447  11.406  -0.00  0.00   0.00  0.00   -0.9132385E-01 5.144073 
1 1 1 23  3  16 o 137.316 2.6835 133.793 43.600  43.600  176.150  10.404  202.207  10.404  0.39   0.37   -0.00 -0.05  -9.488129      5.367071 
1 1 1 23  3  17 o 169.628 2.5547 165.253 88.400  88.400  315.647  12.217  262.244  12.217  0.04   1.54   0.14  -0.01  15.74129       5.109379 
1 1 1 23  3  18 o 170.365 2.6593 165.816 203.800 203.800 270.691  12.790  311.829  12.790  -0.67  -0.29  -0.04 -0.04  -12.07352      5.318564 
1 1 1 23  3  19 o 167.774 2.8170 163.482 111.800 111.800 323.522  13.267  243.727  13.267  -0.82  2.04   0.11  0.11   23.78036       5.633994 
1 1 1 23  3  20 o 198.454 2.8741 193.543 203.700 203.700 387.520  16.131  402.600  16.131  -0.34  -0.15  -0.12 -0.13  -3.799561      5.748294 
1 1 1 23  3  21 o 61.089  3.3696 53.300  239.300 239.300 32.166   5.7746  43.190   5.7746  -0.21  -0.36  0.02  -0.04  -9.023140      6.739108 
1 1 1 23  3  22 o 120.714 2.6024 117.623 35.600  35.600  153.719  8.8767  138.734  8.8767  0.43   0.31   -0.04 -0.12  6.206955       5.204849 
1 1 1 23  3  23 o 78.882  3.1561 75.160  168.200 168.200 56.458   7.0154  68.866   7.0154  -0.56  0.12   -0.10 0.04   -7.865051      6.312196 
1 1 1 23  3  24 o 112.355 2.6153 108.765 343.600 343.600 120.790  8.3040  132.721  8.3040  0.29   -0.08  -0.05 0.03   -5.309525      5.230508 
1 1 1 23  3  25 o 132.105 2.6368 128.692 264.000 264.000 199.868  9.7834  152.144  9.7834  -0.18  -1.70  0.15  -0.03  18.06299       5.273581 
1 1 1 23  3  26 o 101.223 2.6410 96.825  13.500  13.500  94.303   7.5404  111.913  7.5404  1.20   0.29   -0.31 -0.16  -8.698669      5.282040 
1 1 1 23  3  27 o 155.005 4.9878 151.081 0.0000  0.0000  242.438  15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  3  28 o 53.713  6.7970 50.635  0.0000  0.0000  29.398   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  3  29 o 181.484 4.8649 176.889 0.0000  0.0000  332.780  17.658  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  3  30 o 24.340  10.245 16.427  0.0000  0.0000  1.4317   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  3  31 o 209.427 6.4262 204.127 0.0000  0.0000  448.177  26.916  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  3  32 o 113.803 5.9130 110.920 0.0000  0.0000  132.291  13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  3  33 o 30.975  13.096 24.969  0.0000  0.0000  3.7225   13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  3  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  3  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  3  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  4  0  o 148.178 2.0502 144.330 322.400 322.400 225.496  8.5903  214.186  8.5903  0.19   -0.15  -0.01 0.05   3.816589       4.100346 
1 1 1 23  4  1  o 56.445  2.1277 44.001  2.2000  2.2000  34.552   3.3884  29.350   3.3884  0.52   0.02   -0.16 -0.01  4.607925       4.255377 
1 1 1 23  4  2  o 125.008 2.0256 118.144 305.400 305.400 150.951  7.1586  162.023  7.1586  0.28   -0.40  0.05  0.14   -4.428513      4.051173 
1 1 1 23  4  3  f 75.609  1.7410 63.536  253.200 253.200 55.885   3.7225  58.557   3.7225  -0.18  -0.59  1.13  -0.75  -1.767349      3.482030 
1 1 1 23  4  4  o 125.363 2.3018 118.817 130.100 130.100 160.210  8.1608  154.578  8.1608  -0.22  0.26   0.05  0.31   2.246056       4.603662 
1 1 1 23  4  5  o 147.902 2.3736 141.791 48.500  48.500  225.210  9.9266  213.040  9.9266  0.45   0.51   0.05  -0.37  4.114090       4.747204 
1 1 1 23  4  6  o 300.011 4.0275 292.407 90.700  90.700  922.697  34.170  885.520  34.170  -0.00  0.16   0.02  0.00   6.195923       8.055050 
1 1 1 23  4  7  f 193.662 2.8403 188.621 124.200 124.200 375.016  15.558  376.734  15.558  -0.03  0.05   0.10  0.26   -0.4435730     5.680634 
1 1 1 23  4  8  o 97.959  1.8635 92.967  10.100  10.100  102.702  5.1542  89.626   5.1542  0.27   0.05   -0.02 -0.01  6.674431       3.726995 
1 1 1 23  4  9  o 170.308 2.6695 165.628 235.300 235.300 310.350  12.838  271.598  12.838  -0.76  -1.10  0.08  -0.20  11.37703       5.339088 
1 1 1 23  4  10 o 120.185 2.3316 116.312 256.700 256.700 149.758  7.9222  139.688  7.9222  -0.06  -0.23  0.04  -0.02  4.189262       4.663121 
1 1 1 23  4  11 o 153.771 2.2501 149.382 173.800 173.800 243.393  9.7834  230.316  9.7834  -0.79  0.09   -0.45 0.10   4.251907       4.500147 
1 1 1 23  4  12 o 104.757 2.1898 100.697 273.500 273.500 125.467  6.4428  95.353   6.4428  0.15   -2.51  0.40  0.05   14.37314       4.379649 
1 1 1 23  4  13 o 75.922  3.4248 68.820  341.700 341.700 55.408   7.3495  60.323   7.3495  0.23   -0.08  -0.09 0.07   -3.237244      6.849672 
1 1 1 23  4  14 o 55.023  3.2366 45.283  122.900 122.900 26.916   5.0110  34.027   5.0110  -0.33  0.52   0.07  0.16   -6.461765      6.473166 
1 1 1 23  4  15 o 118.278 2.2144 114.224 83.100  83.100  149.042  7.3972  131.432  7.3972  0.04   0.30   0.02  -0.01  7.444382       4.428883 
1 1 1 23  4  16 o 241.822 3.1384 235.606 71.400  71.400  627.524  21.428  547.013  21.428  0.60   1.79   0.19  -0.14  16.64662       6.276888 
1 1 1 23  4  17 o 267.634 3.3039 260.823 238.400 238.400 707.223  25.007  730.465  25.007  -0.16  -0.27  0.05  -0.09  -4.342041      6.607769 
1 1 1 23  4  18 o 87.038  2.5451 82.210  270.800 270.800 70.250   6.2519  81.799   6.2519  0.02   -1.22  0.56  0.02   -6.634552      5.090132 
1 1 1 23  4  19 o 107.451 2.4340 104.360 204.400 204.400 114.681  7.3972  116.733  7.3972  -0.08  -0.03  -0.08 -0.09  -0.9549179     4.868084 
1 1 1 23  4  20 o 213.552 2.9330 208.149 184.300 184.300 475.427  17.706  439.873  17.706  -0.13  -0.01  -0.00 -0.00  8.324570       5.865984 
1 1 1 23  4  21 o 181.242 2.9236 176.627 321.500 321.500 361.271  14.938  299.421  14.938  1.12   -0.89  -0.03 0.13   17.06296       5.847265 
1 1 1 23  4  22 o 119.507 2.6200 116.140 249.300 249.300 177.534  8.6858  112.629  8.6858  -1.51  -4.01  0.32  -0.28  27.15522       5.239965 
1 1 1 23  4  23 o 88.873  2.9409 85.359  261.300 261.300 89.483   7.3495  69.773   7.3495  -0.12  -0.81  0.10  -0.03  11.08891       5.881823 
1 1 1 23  4  24 o 187.883 2.9200 183.188 217.900 217.900 367.094  15.510  342.420  15.510  -0.56  -0.44  -0.05 -0.21  6.566132       5.840046 
1 1 1 23  4  25 o 20.430  8.7543 7.1814  0.0000  0.0000  -0.1432  6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  4  26 o 213.514 5.1185 208.110 0.0000  0.0000  460.060  21.858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  4  27 o 26.755  10.635 21.259  0.0000  0.0000  4.3429   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  4  28 o 97.310  4.3158 94.287  0.0000  0.0000  95.448   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  4  29 o 143.903 5.4721 140.258 0.0000  0.0000  209.986  15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  4  30 o 79.205  6.7484 71.323  0.0000  0.0000  64.141   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  4  31 o 31.834  7.5918 25.914  0.0000  0.0000  10.881   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  4  32 o 49.225  11.411 44.101  0.0000  0.0000  27.107   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  4  33 o 43.552  15.653 34.336  0.0000  0.0000  20.951   17.419  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  4  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  4  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  4  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  5  0  o 142.204 2.0057 137.621 215.600 215.600 197.673  8.0654  207.266  8.0654  -0.42  -0.30  -0.09 -0.28  -3.372787      4.011322 
1 1 1 23  5  1  o 147.203 2.0289 143.504 79.100  79.100  217.717  8.4472  216.142  8.4472  0.03   0.13   0.75  -0.30  0.5349426      4.057707 
1 1 1 23  5  2  o 124.984 2.0943 120.989 49.300  49.300  164.028  7.3972  148.947  7.3972  0.39   0.45   0.02  -0.12  6.033073       4.188684 
1 1 1 23  5  3  o 97.147  2.1186 81.396  61.500  61.500  108.811  5.7746  81.179   5.7746  0.50   0.92   0.04  -0.06  14.22181       4.237114 
1 1 1 23  5  4  o 139.740 2.3207 134.308 202.400 202.400 205.929  9.1630  185.456  9.1630  -1.13  -0.47  -0.27 -0.27  7.325623       4.641425 
1 1 1 23  5  5  o 268.081 3.5435 261.365 99.500  99.500  718.200  26.869  724.165  26.869  -0.02  0.10   0.16  0.06   -1.112640      7.087090 
1 1 1 23  5  6  o 135.181 2.3479 131.273 18.900  18.900  176.054  8.9721  190.133  8.9721  0.77   0.26   -0.27 -0.21  -5.207336      4.695776 
1 1 1 23  5  7  f 214.166 3.0674 208.720 278.300 278.300 482.299  18.565  438.107  18.565  0.14   -0.99  0.16  0.05   10.31735       6.134799 
1 1 1 23  5  8  o 218.498 2.7366 212.903 226.000 226.000 453.474  16.894  504.157  16.894  -0.66  -0.68  0.00  -0.11  -11.59802      5.473141 
1 1 1 23  5  9  o 146.322 2.1220 142.605 39.800  39.800  211.179  8.7812  217.622  8.7812  0.15   0.13   -0.02 -0.10  -2.201553      4.243916 
1 1 1 23  5  10 o 86.677  2.1692 79.402  201.700 201.700 67.768   5.2974  83.088   5.2974  -1.21  -0.48  -0.21 -0.20  -8.837036      4.338437 
1 1 1 23  5  11 o 178.752 2.6196 174.034 200.500 200.500 343.232  13.220  297.894  13.220  -1.54  -0.58  -0.19 -0.17  12.68176       5.239270 
1 1 1 23  5  12 o 109.493 2.2195 104.662 299.000 299.000 122.699  6.8723  117.449  6.8723  0.03   -0.05  0.00  0.01   2.397255       4.438931 
1 1 1 23  5  13 o 99.675  2.1336 71.296  113.800 113.800 102.368  6.0132  96.641   6.0132  -0.04  0.09   0.01  0.01   2.872772       4.267188 
1 1 1 23  5  14 f 414.122 4.6367 403.646 145.400 145.400 1734.29  54.310  1717.49  54.310  -0.04  0.03   -0.01 0.02   2.028259       9.273432 
1 1 1 23  5  15 o 256.484 3.2887 249.785 45.500  45.500  728.174  23.767  595.358  23.767  2.93   2.98   0.01  -0.50  25.89171       6.577362 
1 1 1 23  5  16 o 85.386  2.5595 81.588  91.200  91.200  80.845   6.1564  65.668   6.1564  -0.01  0.51   0.05  0.00   8.886841       5.119062 
1 1 1 23  5  17 o 174.143 2.5676 169.814 46.800  46.800  304.002  12.647  303.811  12.647  0.00   0.00   0.02  -0.26  0.5482483E-01  5.135273 
1 1 1 23  5  18 o 99.766  2.6414 95.494  276.700 276.700 105.423  7.4450  94.303   7.4450  0.04   -0.33  0.06  0.01   5.572876       5.282888 
1 1 1 23  5  19 o 244.212 3.2335 238.052 226.700 226.700 601.371  22.335  595.978  22.335  -0.05  -0.06  0.01  -0.11  1.104141       6.467036 
1 1 1 23  5  20 o 191.013 2.8547 186.212 265.600 265.600 379.931  15.415  352.442  15.415  -0.07  -0.92  0.30  -0.05  7.195618       5.709443 
1 1 1 23  5  21 o 179.566 2.7682 174.874 233.100 233.100 374.920  13.935  275.893  13.935  -2.06  -2.74  0.08  -0.27  27.57414       5.536381 
1 1 1 23  5  22 o 193.689 2.9190 188.791 251.000 251.000 386.470  15.988  367.094  15.988  -0.06  -0.19  0.02  -0.02  5.001831       5.838093 
1 1 1 23  5  23 o 62.413  3.7944 56.272  104.100 104.100 25.103   6.2996  56.505   6.2996  -0.06  0.22   0.00  0.00   -25.15711      7.588881 
1 1 1 23  5  24 o 69.554  3.0907 64.758  98.400  98.400  53.212   6.0610  44.288   6.0610  -0.08  0.53   0.13  0.04   6.415436       6.181435 
1 1 1 23  5  25 o 189.830 3.7919 185.026 60.400  60.400  386.422  20.330  341.991  20.330  0.21   0.38   0.02  -0.03  11.70290       7.583807 
1 1 1 23  5  26 o 111.104 4.9183 108.165 0.0000  0.0000  124.560  10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  5  27 o 163.606 4.6672 159.462 0.0000  0.0000  270.118  15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  5  28 o 102.989 5.7229 100.380 0.0000  0.0000  107.618  11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  5  29 o 53.045  9.9489 48.653  0.0000  0.0000  30.353   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  5  30 o 36.053  9.4254 32.356  0.0000  0.0000  14.126   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  5  31 o 38.748  11.272 35.154  0.0000  0.0000  16.608   9.2585  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  5  32 o 41.093  12.092 30.249  0.0000  0.0000  19.042   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  5  33 o 19.592  8.9566 13.907  0.0000  0.0000  -4.6292  7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  5  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  5  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  6  0  o 92.078  2.1871 82.916  349.500 349.500 92.632   5.6792  77.504   5.6792  0.60   -0.11  -0.07 0.03   8.215027       4.374296 
1 1 1 23  6  1  o 110.575 1.9687 104.463 84.200  84.200  120.360  6.1564  124.464  6.1564  0.02   0.19   0.13  -0.03  -1.855881      3.937337 
1 1 1 23  6  2  o 131.681 1.9889 123.914 194.900 194.900 184.454  7.3972  163.073  7.3972  -0.96  -0.26  -0.16 -0.09  8.118225       3.977855 
1 1 1 23  6  3  o 299.888 4.0796 292.304 151.800 151.800 919.070  34.600  888.527  34.600  -0.22  0.12   -0.03 0.05   5.092468       8.159207 
1 1 1 23  6  4  o 230.619 3.2517 224.783 172.200 172.200 561.044  21.189  506.686  21.189  -1.17  0.16   -0.18 0.05   11.78519       6.503340 
1 1 1 23  6  5  o 140.753 2.4935 136.734 312.800 312.800 200.250  9.9266  196.719  9.9266  0.03   -0.04  0.00  0.02   1.254547       4.987034 
1 1 1 23  6  6  o 157.989 2.5255 153.167 74.400  74.400  268.639  11.263  232.178  11.263  0.16   0.55   0.03  -0.02  11.53920       5.051005 
1 1 1 23  6  7  o 137.982 2.1426 132.744 308.500 308.500 201.634  8.3517  179.967  8.3517  0.92   -1.15  0.10  0.44   7.851288       4.285152 
1 1 1 23  6  8  o 100.985 2.0240 94.513  40.900  40.900  107.761  5.7746  96.594   5.7746  0.40   0.34   -0.02 -0.11  5.529274       4.048006 
1 1 1 23  6  9  o 83.615  2.1392 77.125  100.700 100.700 68.961   5.0588  71.061   5.0588  -0.01  0.04   0.01  0.01   -1.255676      4.278418 
1 1 1 23  6  10 o 166.156 2.3052 161.428 265.700 265.700 278.947  10.833  274.079  10.833  -0.00  -0.01  0.00  -0.00  1.464844       4.610474 
1 1 1 23  6  11 o 249.743 3.0268 243.568 294.200 294.200 623.133  21.380  627.667  21.380  0.05   -0.11  0.19  0.21   -0.9076996     6.053529 
1 1 1 23  6  12 o 132.275 2.3621 128.858 280.500 280.500 184.120  8.8290  166.605  8.8290  0.13   -0.71  0.16  0.06   6.620575       4.724170 
1 1 1 23  6  13 o 253.160 3.1727 246.822 266.800 266.800 635.780  22.717  650.050  22.717  -0.02  -0.34  0.26  -0.03  -2.818298      6.345338 
1 1 1 23  6  14 o 242.379 3.0910 236.284 304.200 304.200 596.169  21.189  582.472  21.189  0.15   -0.22  0.06  0.14   2.825485       6.182045 
1 1 1 23  6  15 o 334.974 3.8886 326.495 0.0000  0.0000  1127.39  36.843  1127.43  36.843  -0.00  -0.00  -0.00 -0.02  -0.7141113E-02 7.777301 
1 1 1 23  6  16 o 182.032 2.5029 177.424 279.500 279.500 327.101  12.885  337.075  12.885  0.01   -0.04  0.00  0.00   -2.739716      5.005820 
1 1 1 23  6  17 o 191.812 2.7628 186.934 252.100 252.100 378.547  14.985  359.458  14.985  -0.12  -0.39  0.10  -0.07  4.976120       5.525671 
1 1 1 23  6  18 o 150.405 2.4274 146.559 142.700 142.700 242.438  10.308  211.513  10.308  -0.64  0.49   -0.03 0.09   10.28065       4.854841 
1 1 1 23  6  19 o 165.075 2.4646 160.924 258.900 258.900 283.195  11.502  263.341  11.502  -0.13  -0.67  0.20  -0.08  6.013382       4.929168 
1 1 1 23  6  20 o 100.158 2.5270 95.321  193.000 193.000 101.318  7.1586  99.886   7.1586  -0.02  -0.00  -0.01 -0.00  0.7147293      5.054025 
1 1 1 23  6  21 o 86.021  2.4174 81.543  314.200 314.200 79.651   5.8701  68.961   5.8701  0.23   -0.24  0.00  0.05   6.213684       4.834725 
1 1 1 23  6  22 o 153.805 2.7646 149.911 53.400  53.400  239.861  12.026  235.232  12.026  0.01   0.01   0.00  -0.00  1.504898       5.529280 
1 1 1 23  6  23 o 134.827 2.5425 131.444 67.900  67.900  190.944  9.6880  174.193  9.6880  0.15   0.38   0.05  -0.05  6.212082       5.084958 
1 1 1 23  6  24 o 70.825  5.7950 58.933  0.0000  0.0000  50.731   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  6  25 o 104.932 3.8275 101.834 101.800 101.800 113.440  11.358  109.193  11.358  -0.02  0.08   0.04  0.02   2.023888       7.655093 
1 1 1 23  6  26 o 36.838  9.4709 32.772  0.0000  0.0000  14.604   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  6  27 o 57.939  5.8483 54.058  0.0000  0.0000  34.075   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  6  28 f 47.620  9.5065 39.804  0.0000  0.0000  24.435   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  6  29 o 88.530  6.3611 85.858  0.0000  0.0000  80.033   11.263  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  6  30 o 84.470  9.8024 81.783  0.0000  0.0000  75.547   16.560  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  6  31 o 49.538  10.800 41.739  0.0000  0.0000  27.298   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  6  32 o 104.242 5.3565 101.253 0.0000  0.0000  110.768  11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  6  33 o 20.455  9.6395 8.5750  0.0000  0.0000  -9.9743  10.356  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  6  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  6  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  7  0  o 69.374  2.2620 48.656  121.800 121.800 48.631   4.4383  47.772   4.4383  -0.02  0.03   0.02  0.04   0.6191406      4.523993 
1 1 1 23  7  1  o 239.601 2.7819 233.615 114.100 114.100 584.286  18.851  566.580  18.851  -0.18  0.41   0.16  0.18   3.694809       5.563777 
1 1 1 23  7  2  o 237.076 3.4060 231.038 98.600  98.600  595.978  22.812  532.839  22.812  -0.20  1.31   0.19  0.06   13.31618       6.812039 
1 1 1 23  7  3  o 133.826 2.1479 129.658 82.000  82.000  192.949  8.1131  166.223  8.1131  0.09   0.62   0.05  -0.01  9.985138       4.295727 
1 1 1 23  7  4  o 107.358 2.3776 102.506 358.600 358.600 107.522  7.2063  123.653  7.2063  0.50   -0.01  -0.06 0.00   -7.512611      4.755146 
1 1 1 23  7  5  o 178.127 2.6908 173.496 129.400 129.400 310.302  13.554  325.717  13.554  -0.36  0.43   0.05  0.26   -4.326920      5.381543 
1 1 1 23  7  6  o 91.934  2.0204 84.561  289.400 289.400 88.480   5.2496  80.845   5.2496  0.09   -0.26  0.04  0.04   4.152893       4.040833 
1 1 1 23  7  7  o 124.550 1.9916 120.563 131.500 131.500 152.908  7.0154  157.728  7.0154  -0.16  0.18   0.02  0.18   -1.935005      3.983216 
1 1 1 23  7  8  o 237.826 2.8027 231.959 191.500 191.500 557.274  18.851  576.650  18.851  -0.57  -0.12  -0.31 -0.13  -4.073563      5.605413 
1 1 1 23  7  9  o 159.939 2.2365 155.939 342.700 342.700 254.847  10.118  257.519  10.118  0.07   -0.02  -0.09 0.06   -0.8354797     4.473091 
1 1 1 23  7  10 o 430.784 4.7439 419.869 195.400 195.400 1832.60  57.794  1904.05  57.794  -0.49  -0.14  -0.10 -0.06  -8.292236      9.487838 
1 1 1 23  7  11 o 287.150 3.4829 279.870 173.300 173.300 875.784  28.253  780.957  28.253  -1.95  0.23   -0.28 0.07   16.51187       6.965840 
1 1 1 23  7  12 o 88.324  2.2366 76.411  41.300  41.300  74.927   5.5837  81.417   5.5837  0.15   0.13   -0.00 -0.04  -3.674225      4.473116 
1 1 1 23  7  13 o 97.937  2.1368 92.665  345.300 345.300 93.730   5.9178  98.407   5.9178  0.12   -0.03  -0.03 0.02   -2.387741      4.273602 
1 1 1 23  7  14 o 100.110 2.1417 94.041  5.1000  5.1000  96.546   6.0610  104.277  6.0610  0.45   0.04   -0.20 -0.04  -3.861397      4.283420 
1 1 1 23  7  15 o 151.572 2.2641 147.578 19.500  19.500  246.829  9.6880  214.090  9.6880  1.29   0.46   -0.19 -0.16  10.79973       4.528205 
1 1 1 23  7  16 o 198.341 2.7648 193.310 346.500 346.500 392.387  15.510  396.587  15.510  0.06   -0.01  -0.06 0.03   -1.058716      5.529658 
1 1 1 23  7  17 o 101.650 2.5933 95.506  181.200 181.200 97.166   7.4450  110.243  7.4450  -0.63  -0.01  -0.16 -0.01  -6.432037      5.186685 
1 1 1 23  7  18 o 124.219 2.3911 120.945 258.400 258.400 158.014  8.3994  151.381  8.3994  -0.02  -0.10  0.02  -0.01  2.670143       4.782135 
1 1 1 23  7  19 o 189.182 2.7650 184.401 252.800 252.800 362.321  14.794  356.022  14.794  -0.02  -0.08  0.04  -0.02  1.664963       5.529902 
1 1 1 23  7  20 o 175.496 2.8375 171.050 288.700 288.700 319.608  14.079  299.087  14.079  0.07   -0.22  0.02  0.02   5.846680       5.674906 
1 1 1 23  7  21 o 99.111  2.6292 96.614  176.300 176.300 107.331  7.3495  90.246   7.3495  -0.41  0.03   -0.04 0.01   8.619232       5.258396 
1 1 1 23  7  22 o 65.976  3.0448 61.249  70.000  70.000  50.731   5.6314  37.320   5.6314  0.15   0.41   0.03  -0.02  10.16318       6.089596 
1 1 1 23  7  23 o 112.804 3.3523 109.975 87.300  87.300  133.102  10.690  123.462  10.690  0.01   0.22   0.06  -0.01  4.272995       6.704682 
1 1 1 23  7  24 o 180.667 4.8869 176.092 0.0000  0.0000  329.344  17.658  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  7  25 o 132.399 4.7580 129.047 0.0000  0.0000  176.961  12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  7  26 o 119.616 5.3463 116.284 0.0000  0.0000  144.890  12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  7  27 o 102.760 5.5731 100.157 0.0000  0.0000  107.236  11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  7  28 o 88.963  5.5523 86.639  0.0000  0.0000  80.415   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  7  29 o 52.165  9.9183 47.644  0.0000  0.0000  29.637   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  7  30 o 106.488 5.2659 103.793 0.0000  0.0000  115.445  11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  7  31 o 35.811  10.179 32.685  0.0000  0.0000  14.126   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  7  32 o 99.423  7.0801 96.906  0.0000  0.0000  102.559  14.079  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  7  33 o 19.102  9.2218 13.281  0.0000  0.0000  -14.6513 10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  7  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  8  0  o 357.104 3.7943 348.101 74.200  74.200  1292.61  38.322  1268.70  38.322  0.06   0.23   0.10  -0.06  3.347748       7.588527 
1 1 1 23  8  1  o 133.304 2.3296 128.279 292.300 292.300 173.477  8.7812  182.545  8.7812  0.04   -0.10  0.01  0.01   -3.401093      4.659125 
1 1 1 23  8  2  f 147.417 2.3586 143.674 338.300 338.300 224.017  9.8312  211.418  9.8312  0.17   -0.07  -0.02 0.02   4.273331       4.717160 
1 1 1 23  8  3  o 20.192  4.8549 1.0580  304.700 304.700 4.5338   3.3407  2.9589   3.3407  0.01   -0.01  0.00  0.00   2.565172       9.709802 
1 1 1 23  8  4  o 119.445 2.1498 113.559 141.200 141.200 134.820  7.2541  151.142  7.2541  -0.66  0.53   -0.04 0.19   -6.832275      4.299625 
1 1 1 23  8  5  o 110.382 2.1102 105.124 129.700 129.700 118.308  6.5859  125.753  6.5859  -0.36  0.44   0.07  0.36   -3.372337      4.220397 
1 1 1 23  8  6  o 145.432 2.0624 141.582 4.9000  4.9000  234.993  8.4472  189.751  8.4472  2.17   0.19   -0.24 -0.04  15.55450       4.124774 
1 1 1 23  8  7  o 61.255  2.8666 55.478  112.500 112.500 36.079   4.9633  39.181   4.9633  -0.12  0.29   0.18  0.18   -2.532108      5.733188 
1 1 1 23  8  8  f 71.864  2.3860 64.505  288.100 288.100 45.338   4.8201  58.557   4.8201  0.31   -0.96  0.14  0.10   -9.197647      4.772031 
1 1 1 23  8  9  o 294.134 3.1962 286.652 353.200 353.200 843.571  26.582  892.822  26.582  0.86   -0.10  -0.19 0.05   -8.372223      6.392399 
1 1 1 23  8  10 o 101.004 1.9958 96.454  344.400 344.400 91.917   5.6792  112.915  5.6792  2.34   -0.65  -0.58 0.35   -10.39494      3.991691 
1 1 1 23  8  11 o 190.330 2.5676 185.238 130.900 130.900 391.051  13.792  336.025  13.792  -1.68  1.94   0.08  0.53   14.45535       5.135136 
1 1 1 23  8  12 o 104.579 2.0188 100.910 223.400 223.400 115.301  5.9655  103.895  5.9655  -0.48  -0.45  -0.01 -0.21  5.453300       4.037653 
1 1 1 23  8  13 f 68.558  2.3584 54.729  56.300  56.300  54.501   4.5338  40.231   4.5338  0.79   1.18   0.11  -0.27  10.40689       4.716772 
1 1 1 23  8  14 o 83.158  2.2327 71.826  309.300 309.300 71.443   5.2496  67.148   5.2496  0.23   -0.28  0.06  0.30   2.582520       4.465465 
1 1 1 23  8  15 o 81.908  2.2358 78.044  352.800 352.800 85.092   5.0588  51.447   5.0588  3.11   -0.39  -0.35 0.09   20.53858       4.471673 
1 1 1 23  8  16 o 95.850  2.4664 89.339  166.100 166.100 87.955   6.6814  96.355   6.6814  -0.27  0.07   -0.06 0.03   -4.381561      4.932874 
1 1 1 23  8  17 o 70.793  3.2486 65.134  272.400 272.400 63.950   6.3473  38.370   6.3473  0.06   -1.37  0.12  0.01   18.06693       6.497157 
1 1 1 23  8  18 o 93.165  2.3549 88.129  118.400 118.400 89.053   6.2041  85.044   6.2041  -0.07  0.13   0.04  0.06   2.151459       4.709760 
1 1 1 23  8  19 o 46.327  3.9339 40.174  37.500  37.500  21.285   5.1542  22.001   5.1542  0.04   0.03   -0.03 -0.11  -0.7726135     7.867839 
1 1 1 23  8  20 f 96.022  2.6426 93.308  104.500 104.500 100.364  7.1586  85.092   7.1586  -0.10  0.39   0.04  0.02   7.952217       5.285207 
1 1 1 23  8  21 o 63.871  3.1506 45.705  142.300 142.300 44.240   5.6792  37.988   5.6792  -0.12  0.09   -0.00 0.02   4.894157       6.301227 
1 1 1 23  8  22 f 262.154 5.5433 255.514 0.0000  0.0000  694.815  29.064  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  8  23 o 166.538 3.7468 162.325 83.200  83.200  301.998  17.610  259.619  17.610  0.05   0.43   0.03  -0.01  12.72346       7.493505 
1 1 1 23  8  24 o 52.951  5.8133 44.618  0.0000  0.0000  28.444   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  8  25 o 137.101 5.0822 133.628 0.0000  0.0000  190.180  13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  8  26 o 76.163  6.2347 72.780  0.0000  0.0000  59.130   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  8  27 o 136.217 5.0626 132.768 0.0000  0.0000  188.128  13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  8  28 f 23.893  10.144 18.424  0.0000  0.0000  1.0977   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  8  29 o 25.557  10.150 18.113  0.0000  0.0000  4.3429   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  8  30 o 53.709  8.2193 44.285  0.0000  0.0000  30.162   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  8  31 o 26.956  10.780 21.274  0.0000  0.0000  4.9156   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  8  32 o 60.925  6.1491 55.712  0.0000  0.0000  38.227   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  8  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  9  0  o 190.294 2.6451 185.289 10.700  10.700  382.222  14.222  344.091  14.222  1.54   0.29   -0.35 -0.14  10.01913       5.290123 
1 1 1 23  9  1  o 86.873  1.9843 66.059  166.900 166.900 70.727   4.8679  80.558   4.8679  -0.75  0.17   -0.20 0.10   -5.658348      3.968517 
1 1 1 23  9  2  o 160.970 3.0692 156.330 11.800  11.800  282.479  13.935  238.239  13.935  2.03   0.43   -0.37 -0.16  13.74178       6.138302 
1 1 1 23  9  3  o 75.296  2.4256 69.056  149.700 149.700 52.496   5.1542  61.278   5.1542  -0.52  0.31   -0.07 0.13   -5.831139      4.851230 
1 1 1 23  9  4  o 156.473 2.3400 152.504 63.400  63.400  243.679  10.356  246.877  10.356  0.03   0.06   0.04  -0.05  -1.021729      4.680028 
1 1 1 23  9  5  o 229.706 2.6308 223.883 62.100  62.100  510.982  17.085  546.966  17.085  0.25   0.47   0.04  -0.06  -7.832626      5.261666 
1 1 1 23  9  6  o 150.516 2.2421 146.442 10.100  10.100  201.396  9.4971  253.940  9.4971  3.30   0.59   -0.46 -0.17  -17.45471      4.484200 
1 1 1 23  9  7  o 99.691  2.2290 95.616  336.600 336.600 88.099   6.2519  111.674  6.2519  1.94   -0.84  -0.33 0.36   -11.82441      4.457912 
1 1 1 23  9  8  o 113.865 2.1075 108.864 317.500 317.500 121.649  6.7768  138.304  6.7768  0.58   -0.53  -0.01 0.17   -7.313805      4.214959 
1 1 1 23  9  9  o 76.755  2.5441 70.159  139.800 139.800 66.957   5.4883  51.637   5.4883  -1.52  1.29   -0.11 0.66   9.979378       5.088222 
1 1 1 23  9  10 o 149.562 2.2938 145.810 189.600 189.600 209.843  9.6880  238.859  9.6880  -1.00  -0.17  -0.16 -0.06  -9.700378      4.587560 
1 1 1 23  9  11 o 339.681 3.5675 331.081 273.700 273.700 1128.58  34.266  1190.14  34.266  0.01   -0.15  0.01  0.00   -9.062012      7.134961 
1 1 1 23  9  12 o 47.307  2.8544 36.757  147.800 147.800 21.762   3.8179  23.146   3.8179  -0.18  0.12   -0.18 0.37   -1.462784      5.708774 
1 1 1 23  9  13 o 138.113 2.2239 134.465 335.500 335.500 195.335  8.6858  186.983  8.6858  0.51   -0.23  -0.35 0.40   3.023514       4.447727 
1 1 1 23  9  14 o 123.274 2.6055 120.179 296.200 296.200 163.312  9.0676  141.884  9.0676  0.20   -0.42  0.03  0.04   8.691238       5.210908 
1 1 1 23  9  15 o 69.114  2.7146 63.418  161.600 161.600 35.554   5.1542  62.137   5.1542  -2.48  0.83   -0.26 0.20   -19.23070      5.429124 
1 1 1 23  9  16 o 152.707 2.4533 148.955 154.800 154.800 238.334  10.595  229.505  10.595  -0.30  0.14   -0.14 0.17   2.890823       4.906546 
1 1 1 23  9  17 o 69.354  2.7493 62.079  50.700  50.700  47.820   5.3928  48.774   5.3928  0.01   0.01   0.00  -0.01  -0.6881332     5.498539 
1 1 1 23  9  18 o 47.406  3.8641 32.644  153.700 153.700 25.389   5.1542  20.092   5.1542  -0.38  0.19   -0.09 0.12   5.587261       7.728203 
1 1 1 23  9  19 o 155.976 2.5754 152.086 189.400 189.400 251.220  11.358  237.475  11.358  -0.45  -0.07  -0.17 -0.06  4.405991       5.150762 
1 1 1 23  9  20 o 92.379  2.7261 88.963  291.100 291.100 80.129   7.1109  91.630   7.1109  0.06   -0.15  0.01  0.01   -6.225189      5.452260 
1 1 1 23  9  21 o 65.307  5.5172 60.256  0.0000  0.0000  43.143   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  9  22 o 79.203  5.1519 74.297  0.0000  0.0000  63.425   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  9  23 o 146.787 3.5289 143.049 230.600 230.600 217.288  14.651  218.338  14.651  -0.01  -0.02  0.01  -0.07  -0.3576355     7.057871 
1 1 1 23  9  24 o 28.146  10.251 20.122  0.0000  0.0000  7.0632   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  9  25 o 78.977  5.7104 76.156  0.0000  0.0000  63.378   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  9  26 o 45.098  9.6966 38.130  0.0000  0.0000  22.192   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  9  27 o 39.502  10.289 29.987  0.0000  0.0000  17.228   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  9  28 o 62.884  7.2098 57.196  0.0000  0.0000  40.947   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  9  29 o 83.538  5.9985 80.495  0.0000  0.0000  71.491   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  9  30 o 28.978  10.994 20.453  0.0000  0.0000  7.3495   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  9  31 o 93.916  5.6659 89.875  0.0000  0.0000  90.437   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  9  32 o 53.566  8.0184 40.763  0.0000  0.0000  30.257   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  10 0  o 186.843 2.4237 182.299 18.500  18.500  371.818  12.790  328.437  12.790  1.79   0.60   -0.34 -0.26  11.60896       4.847396 
1 1 1 23  10 1  o 100.672 1.9611 94.977  90.400  90.400  102.893  5.5837  100.077  5.5837  -0.00  0.04   0.01  0.00   1.398468       3.922226 
1 1 1 23  10 2  o 153.552 2.6154 149.668 28.100  28.100  233.037  11.358  239.670  11.358  0.13   0.07   -0.04 -0.07  -2.160065      5.230900 
1 1 1 23  10 3  o 53.549  2.6032 48.787  168.200 168.200 39.468   3.7702  19.710   3.7702  -4.09  0.86   -0.80 0.35   18.44834       5.206311 
1 1 1 23  10 4  o 77.332  2.2259 71.076  198.800 198.800 61.230   4.8679  58.605   4.8679  -0.27  -0.09  -0.35 -0.27  1.697105       4.451839 
1 1 1 23  10 5  o 115.662 2.2190 111.764 0.2000  0.2000  128.187  7.2541  139.975  7.2541  0.94   0.00   -0.52 -0.00  -5.095825      4.438053 
1 1 1 23  10 6  o 53.913  2.7594 43.646  89.300  89.300  31.259   4.1997  27.107   4.1997  0.00   0.17   0.04  -0.00  3.850628       5.518755 
1 1 1 23  10 7  f 76.122  2.3416 68.278  307.700 307.700 65.668   5.0110  50.922   5.0110  0.29   -0.38  0.01  0.04   9.686211       4.683154 
1 1 1 23  10 8  o 173.346 2.4730 169.137 221.700 221.700 293.217  12.122  309.252  12.122  -0.52  -0.46  -0.04 -0.37  -4.625214      4.946041 
1 1 1 23  10 9  o 99.563  2.6478 96.162  350.200 350.200 105.852  7.4450  93.157   7.4450  0.66   -0.11  -0.18 0.06   6.375153       5.295610 
1 1 1 23  10 10 o 78.786  2.4219 69.113  180.300 180.300 59.416   5.3928  65.096   5.3928  -0.27  -0.00  -0.09 -0.00  -3.604164      4.843867 
1 1 1 23  10 11 f 261.109 3.0510 254.480 190.300 190.300 665.083  22.526  704.264  22.526  -0.66  -0.12  -0.15 -0.06  -7.502899      6.102076 
1 1 1 23  10 12 o 164.539 2.4509 160.392 274.000 274.000 272.027  11.406  270.930  11.406  0.00   -0.04  0.21  0.03   0.3335419      4.901751 
1 1 1 23  10 13 o 105.461 2.3839 101.683 15.100  15.100  111.817  7.1109  111.245  7.1109  0.02   0.01   -0.10 -0.06  0.2715149      4.767799 
1 1 1 23  10 14 o 129.372 2.3778 126.089 55.200  55.200  156.726  8.6858  179.395  8.6858  0.52   0.74   0.06  -0.16  -8.761131      4.755546 
1 1 1 23  10 15 o 123.304 2.3678 120.187 201.300 201.300 155.771  8.2563  149.281  8.2563  -0.07  -0.03  -0.01 -0.01  2.631905       4.735506 
1 1 1 23  10 16 o 83.613  2.6452 78.873  339.800 339.800 67.386   6.2519  73.066   6.2519  0.39   -0.14  -0.20 0.17   -3.396103      5.290409 
1 1 1 23  10 17 o 43.118  3.9526 37.789  189.000 189.000 18.994   4.8201  18.565   4.8201  -0.04  -0.01  -0.16 -0.05  0.4980774      7.905186 
1 1 1 23  10 18 o 74.867  2.7286 71.589  300.400 300.400 48.058   5.7269  65.287   5.7269  0.66   -1.12  0.11  0.20   -11.50599      5.457119 
1 1 1 23  10 19 o 113.317 2.4723 109.970 166.800 166.800 132.053  7.9222  125.992  7.9222  -0.17  0.04   -0.06 0.03   2.674324       4.944523 
1 1 1 23  10 20 o 22.508  9.0563 16.710  0.0000  0.0000  2.6248   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  10 21 o 151.600 3.4621 147.739 206.500 206.500 226.976  14.842  237.523  14.842  -0.19  -0.09  -0.04 -0.06  -3.478561      6.924196 
1 1 1 23  10 22 o 69.475  5.3237 66.506  0.0000  0.0000  48.917   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  10 23 o 88.135  5.3878 85.517  0.0000  0.0000  78.792   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  10 24 o 56.082  7.0631 49.557  0.0000  0.0000  32.309   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  10 25 o 33.200  10.451 25.406  0.0000  0.0000  11.788   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  10 26 o 19.289  8.7836 7.9993  0.0000  0.0000  -4.0565  7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  10 27 f 50.902  6.7973 45.233  0.0000  0.0000  26.725   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  10 28 o 33.152  10.957 26.534  0.0000  0.0000  11.692   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  10 29 o 42.307  10.246 38.978  0.0000  0.0000  20.092   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  10 30 o 38.139  10.623 30.850  0.0000  0.0000  16.369   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  10 31 o 25.207  10.286 ?       ?       ?       3.6748   8.2085  ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  11 0  o 74.084  2.3927 69.023  300.600 300.600 52.974   5.0110  57.078   5.0110  0.13   -0.22  0.06  0.12   -2.770004      4.785348 
1 1 1 23  11 1  o 25.773  4.5396 15.914  183.900 183.900 10.261   3.4839  3.6270   3.4839  -1.25  -0.08  -0.38 -0.05  11.33408       9.079258 
1 1 1 23  11 2  o 181.304 2.4404 176.709 335.100 335.100 313.881  12.504  345.475  12.504  0.48   -0.22  -0.04 0.05   -8.712799      4.880818 
1 1 1 23  11 3  o 28.011  4.6742 13.928  209.500 209.500 10.022   3.6748  6.4905   3.6748  -0.22  -0.13  -0.03 -0.05  5.999535       9.348317 
1 1 1 23  11 4  f 64.480  2.4344 57.851  79.100  79.100  40.470   4.4383  42.904   4.4383  0.02   0.11   0.06  -0.02  -1.887356      4.868792 
1 1 1 23  11 5  o 142.288 2.3373 137.915 171.500 171.500 195.478  9.4016  210.511  9.4016  -0.70  0.10   -0.27 0.08   -5.282623      4.674607 
1 1 1 23  11 6  f 92.402  2.7825 82.382  153.800 153.800 78.840   7.2541  92.776   7.2541  -0.36  0.18   -0.03 0.04   -7.540649      5.565058 
1 1 1 23  11 7  o 119.501 2.1820 114.879 214.200 214.200 129.714  7.3495  157.155  7.3495  -1.70  -1.16  -0.18 -0.45  -11.48168      4.363926 
1 1 1 23  11 8  o 278.122 3.1753 271.067 200.500 200.500 742.873  24.960  812.168  24.960  -0.85  -0.32  -0.08 -0.07  -12.45776      6.350621 
1 1 1 23  11 9  o 115.993 2.3258 110.564 268.500 268.500 119.024  7.5881  151.763  7.5881  -0.04  -1.44  0.16  -0.01  -14.11234      4.651569 
1 1 1 23  11 10 o 57.309  2.6866 49.442  136.300 136.300 30.209   4.3429  35.841   4.3429  -0.25  0.24   -0.00 0.09   -4.913219      5.373262 
1 1 1 23  11 11 o 94.329  2.0261 90.916  26.700  26.700  82.229   5.3928  96.403   5.3928  0.63   0.32   -0.07 -0.10  -7.513123      4.052201 
1 1 1 23  11 12 o 120.499 2.3212 117.323 69.900  69.900  129.905  7.8745  162.262  7.8745  0.61   1.66   0.21  -0.18  -13.42619      4.642425 
1 1 1 23  11 13 o 174.053 2.5351 169.692 57.800  57.800  267.589  12.408  342.897  12.408  1.05   1.68   0.06  -0.13  -21.63379      5.070273 
1 1 1 23  11 14 o 203.747 2.5929 198.613 174.700 174.700 429.087  14.938  404.891  14.938  -0.74  0.07   -0.26 0.05   5.937790       5.185769 
1 1 1 23  11 15 o 31.583  5.8084 21.288  0.0000  0.0000  10.404   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  11 16 o 178.804 2.6333 174.427 118.200 118.200 328.628  13.315  314.120  13.315  -0.32  0.60   0.27  0.40   4.056992       5.266638 
1 1 1 23  11 17 o 61.608  3.7964 56.651  251.200 251.200 26.821   6.3473  51.972   6.3473  -0.17  -0.49  0.01  -0.01  -20.41174      7.592759 
1 1 1 23  11 18 o 96.762  2.3342 94.278  232.200 232.200 76.836   6.2996  113.011  6.2996  -1.42  -1.83  0.06  -0.23  -18.69261      4.668497 
1 1 1 23  11 19 o 90.317  4.4386 87.394  0.0000  0.0000  82.276   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  11 20 o 27.930  9.6333 19.468  0.0000  0.0000  7.5404   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  11 21 o 113.425 4.2707 110.552 0.0000  0.0000  129.809  9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  11 22 o 49.076  9.0936 40.910  0.0000  0.0000  25.866   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  11 23 o 93.370  4.8557 89.977  0.0000  0.0000  88.433   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  11 24 o 97.270  4.6856 94.806  0.0000  0.0000  95.925   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  11 25 o 22.479  9.5154 18.340  0.0000  0.0000  1.0977   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  11 26 o 38.790  9.2263 33.796  0.0000  0.0000  16.513   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  11 27 o 52.644  7.6149 46.518  0.0000  0.0000  28.969   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  11 28 o 75.014  5.9485 70.848  0.0000  0.0000  57.842   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  11 29 o 68.117  5.6399 63.332  0.0000  0.0000  47.629   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  12 0  o 218.523 2.7103 212.988 177.900 177.900 475.618  16.751  482.872  16.751  -0.09  0.00   -0.05 0.00   -1.659805      5.420540 
1 1 1 23  12 1  o 91.034  2.3023 85.088  318.400 318.400 88.815   5.9178  77.552   5.9178  0.12   -0.11  -0.00 0.01   6.186111       4.604628 
1 1 1 23  12 2  o 37.565  3.9048 13.549  299.900 299.900 16.894   4.0088  12.122   4.0088  0.22   -0.38  0.05  0.09   6.830257       7.809631 
1 1 1 23  12 3  o 168.076 2.5804 163.848 294.000 294.000 277.945  12.265  289.017  12.265  0.12   -0.28  0.09  0.11   -3.293732      5.160754 
1 1 1 23  12 4  f 49.011  3.2450 32.778  126.500 126.500 22.144   4.4861  26.248   4.4861  -0.12  0.17   0.01  0.05   -4.187054      6.489964 
1 1 1 23  12 5  o 39.663  4.2314 33.541  92.500  92.500  27.966   4.1520  7.3495   4.1520  -0.06  1.43   0.08  0.01   26.22373       8.462765 
1 1 1 23  12 6  o 208.378 2.7986 203.074 216.600 216.600 406.418  16.465  466.741  16.465  -0.92  -0.68  -0.03 -0.11  -14.47446      5.597255 
1 1 1 23  12 7  o 99.294  2.4314 95.030  343.800 343.800 102.893  6.8245  95.019   6.8245  0.10   -0.03  -0.01 0.01   3.965210       4.862884 
1 1 1 23  12 8  o 36.938  4.1619 11.254  244.800 244.800 11.740   4.1997  16.417   4.1997  -0.08  -0.17  0.01  -0.02  -6.849758      8.323859 
1 1 1 23  12 9  o 157.470 2.4877 153.469 70.600  70.600  238.000  11.072  260.001  11.072  0.24   0.68   0.14  -0.11  -6.985718      4.975464 
1 1 1 23  12 10 o 117.295 2.3901 114.381 32.700  32.700  131.337  7.9222  144.986  7.9222  0.50   0.32   -0.07 -0.15  -5.818260      4.780261 
1 1 1 23  12 11 o 128.700 2.1895 125.414 43.900  43.900  165.221  7.9699  167.130  7.9699  0.04   0.04   -0.00 -0.08  -0.7416382     4.378921 
1 1 1 23  12 12 o 45.722  3.4353 40.854  26.900  26.900  20.044   4.4383  22.144   4.4383  0.15   0.08   -0.07 -0.10  -2.296322      6.870506 
1 1 1 23  12 13 o 114.923 2.2907 111.974 247.100 247.100 130.144  7.4450  135.059  7.4450  -0.06  -0.15  0.06  -0.07  -2.138634      4.581381 
1 1 1 23  12 14 o 147.748 2.7865 144.031 289.400 289.400 218.767  11.645  220.533  11.645  0.01   -0.03  0.05  0.04   -0.5975647     5.573049 
1 1 1 23  12 15 o 48.990  3.1895 44.373  225.700 225.700 18.040   4.2952  31.259   4.2952  -0.67  -0.69  0.00  -0.10  -13.49224      6.379041 
1 1 1 23  12 16 o 170.998 2.5580 166.635 76.300  76.300  308.727  12.361  279.759  12.361  0.21   0.84   0.14  -0.07  8.470459       5.116017 
1 1 1 23  12 17 o 134.305 2.8943 130.893 294.200 294.200 193.951  10.977  169.993  10.977  0.18   -0.40  0.03  0.03   8.919067       5.788643 
1 1 1 23  12 18 o 98.843  3.0484 96.324  351.400 351.400 122.555  8.3517  77.218   8.3517  1.22   -0.18  -0.05 0.01   22.93430       6.096817 
1 1 1 23  12 19 o 32.590  8.7996 28.266  0.0000  0.0000  11.406   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  12 20 o 185.428 4.4139 180.734 0.0000  0.0000  347.670  16.369  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  12 21 o 44.805  7.1897 39.567  0.0000  0.0000  20.712   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  12 22 o 28.188  9.7680 24.500  0.0000  0.0000  7.8267   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  12 23 o 31.824  10.209 5.3556  0.0000  0.0000  10.786   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  12 24 o 95.856  5.2775 90.435  0.0000  0.0000  93.635   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  12 25 o 53.294  6.8952 32.983  0.0000  0.0000  29.446   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  12 26 o 147.620 5.5929 143.883 0.0000  0.0000  223.301  16.513  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  12 27 o 30.011  10.434 24.110  0.0000  0.0000  9.2107   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  13 0  o 156.851 2.3128 152.964 207.000 207.000 245.493  10.261  248.165  10.261  -0.08  -0.04  -0.10 -0.14  -0.8519135     4.625699 
1 1 1 23  13 1  o 158.648 2.5056 154.453 344.700 344.700 232.512  11.215  273.650  11.215  2.02   -0.55  -0.37 0.22   -12.96524      5.011230 
1 1 1 23  13 2  o 192.152 2.6523 187.318 277.300 277.300 363.705  14.413  378.070  14.413  0.03   -0.23  0.07  0.02   -3.737915      5.304508 
1 1 1 23  13 3  o 168.032 2.6028 163.838 334.200 334.200 270.786  12.361  296.653  12.361  0.60   -0.29  -0.08 0.10   -7.696884      5.205618 
1 1 1 23  13 4  o 113.736 2.2808 110.645 206.700 206.700 144.890  7.3018  115.540  7.3018  -0.61  -0.31  -0.03 -0.03  12.90281       4.561552 
1 1 1 23  13 5  o 87.868  2.1319 83.799  168.400 168.400 75.786   5.2974  79.127   5.2974  -0.20  0.04   -0.15 0.06   -1.900963      4.263738 
1 1 1 23  13 6  o 27.443  5.4981 19.503  0.0000  0.0000  7.8745   2.9112  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  13 7  o 73.251  2.3290 68.432  2.7000  2.7000  56.792   4.8201  51.017   4.8201  0.40   0.02   -0.16 -0.02  3.941681       4.658049 
1 1 1 23  13 8  o 78.851  2.3971 75.272  198.700 198.700 63.807   5.3451  61.087   5.3451  -0.04  -0.01  -0.01 -0.01  1.724937       4.794126 
1 1 1 23  13 9  o 42.067  3.4045 34.353  297.500 297.500 13.792   3.9611  22.430   3.9611  0.16   -0.31  0.01  0.02   -10.26702      6.809022 
1 1 1 23  13 10 o 122.959 2.2917 119.845 37.500  37.500  151.142  7.9699  152.526  7.9699  0.01   0.00   -0.00 -0.00  -0.5627823     4.583340 
1 1 1 23  13 11 o 111.586 2.0417 108.750 164.000 164.000 127.519  6.4428  122.412  6.4428  -0.14  0.04   -0.05 0.03   2.288132       4.083326 
1 1 1 23  13 12 o 15.270  6.0342 6.2777  0.0000  0.0000  1.3363   2.7203  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  13 13 o 137.825 2.4567 134.335 149.000 149.000 173.382  9.5448  209.413  9.5448  -0.15  0.09   -0.00 0.00   -13.07155      4.913496 
1 1 1 23  13 14 o 134.510 2.3213 131.111 295.000 295.000 176.961  8.8290  186.840  8.8290  0.06   -0.13  0.01  0.02   -3.672180      4.642586 
1 1 1 23  13 15 o 73.400  2.2690 69.762  169.700 169.700 46.960   4.6770  61.850   4.6770  -0.53  0.10   -0.03 0.01   -10.14302      4.538016 
1 1 1 23  13 16 o 38.074  4.6378 33.725  0.0000  0.0000  14.651   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  13 17 o 77.104  3.0224 73.608  284.300 284.300 69.104   6.5382  51.637   6.5382  0.12   -0.49  0.03  0.02   11.32698       6.044865 
1 1 1 23  13 18 f 141.137 3.0489 137.560 173.200 173.200 198.150  12.170  204.784  12.170  -0.18  0.02   -0.10 0.02   -2.350082      6.097701 
1 1 1 23  13 19 o 68.754  5.1712 65.796  0.0000  0.0000  48.058   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  13 20 o 52.957  6.2182 48.452  0.0000  0.0000  28.778   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  13 21 o 50.838  6.8998 42.284  0.0000  0.0000  26.678   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  13 22 o 115.041 4.6877 112.128 0.0000  0.0000  134.391  10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  13 23 o 41.738  9.7199 36.293  0.0000  0.0000  19.376   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  13 24 o 30.352  9.6570 25.902  0.0000  0.0000  9.8789   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  13 25 o 60.687  5.9373 56.329  0.0000  0.0000  37.893   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  14 0  o 88.206  2.4870 84.392  131.500 131.500 79.317   6.2041  77.074   6.2041  -0.06  0.07   0.01  0.09   1.271469       4.973943 
1 1 1 23  14 1  o 84.227  2.1985 80.933  330.100 330.100 61.994   5.2019  81.083   5.2019  0.92   -0.53  -0.07 0.11   -11.33222      4.396904 
1 1 1 23  14 2  o 86.638  2.4642 82.131  253.500 253.500 83.565   6.0132  67.720   6.0132  -0.19  -0.64  0.07  -0.05  9.143982       4.928303 
1 1 1 23  14 3  o 33.544  4.7661 28.317  0.0000  0.0000  11.358   3.1975  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  14 4  o 100.646 2.2677 97.828  122.700 122.700 94.541   6.4428  109.193  6.4428  -0.40  0.62   0.07  0.14   -7.278595      4.535338 
1 1 1 23  14 5  o 100.142 2.0412 97.403  44.700  44.700  106.425  5.7746  95.019   5.7746  0.69   0.68   -0.00 -0.35  5.694923       4.082417 
1 1 1 23  14 6  o 67.732  2.4914 62.318  198.800 198.800 45.338   4.7724  46.913   4.7724  -0.11  -0.04  -0.10 -0.08  -1.162590      4.982844 
1 1 1 23  14 7  o 82.826  2.4210 78.424  4.2000  4.2000  78.697   5.6314  59.846   5.6314  0.69   0.05   -0.05 -0.01  11.37992       4.841908 
1 1 1 23  14 8  o 79.727  2.2669 75.006  284.400 284.400 60.514   5.1065  67.291   5.1065  0.06   -0.24  0.04  0.02   -4.249992      4.533788 
1 1 1 23  14 9  o 42.130  3.6195 38.561  51.500  51.500  10.499   3.8179  27.919   3.8179  1.15   1.45   0.04  -0.16  -21.08899      7.238986 
1 1 1 23  14 10 o 52.438  2.8333 48.192  20.300  20.300  26.630   4.1997  28.825   4.1997  0.19   0.07   -0.12 -0.10  -2.093250      5.666569 
1 1 1 23  14 11 o 84.176  2.4134 81.196  42.000  42.000  64.762   5.7269  78.077   5.7269  0.66   0.59   -0.02 -0.17  -7.909027      4.826733 
1 1 1 23  14 12 o 31.186  4.6674 14.417  0.0000  0.0000  9.8312   2.9112  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  14 13 o 52.570  2.6555 46.754  211.000 211.000 21.667   3.8657  34.791   3.8657  -0.73  -0.44  -0.03 -0.06  -12.48263      5.311023 
1 1 1 23  14 14 o 68.725  2.2856 65.981  220.500 220.500 45.099   4.4383  50.015   4.4383  -0.28  -0.24  -0.02 -0.14  -3.576263      4.571205 
1 1 1 23  14 15 o 83.156  2.9426 80.733  198.500 198.500 68.579   6.9200  71.204   6.9200  -0.14  -0.05  -0.11 -0.09  -1.578247      5.885105 
1 1 1 23  14 16 o 81.828  3.0036 78.910  0.0000  0.0000  67.339   4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  14 17 o 138.390 3.2589 134.886 0.0000  0.0000  192.901  9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  14 18 o 44.009  4.3377 38.734  0.0000  0.0000  19.615   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  14 19 o 46.863  4.2772 40.199  0.0000  0.0000  22.239   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  14 20 o 26.978  6.8772 21.311  0.0000  0.0000  7.8267   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  14 21 f 67.001  6.0544 63.376  0.0000  0.0000  46.197   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  14 22 o 27.986  9.8237 7.9709  0.0000  0.0000  7.7790   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  14 23 o 41.636  8.9677 34.038  0.0000  0.0000  19.137   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  15 0  o 114.558 2.1176 111.590 35.300  35.300  148.040  6.8245  116.542  6.8245  1.86   1.32   -0.11 -0.32  13.74753       4.235244 
1 1 1 23  15 1  o 14.482  6.4249 6.2283  0.0000  0.0000  -1.2408  3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  15 2  o 38.357  4.9146 30.739  0.0000  0.0000  14.890   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  15 3  o 50.355  3.7436 46.459  0.0000  0.0000  25.532   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  15 4  o 66.568  2.5682 64.516  150.500 150.500 40.613   4.8201  48.774   4.8201  -0.21  0.12   -0.01 0.02   -6.129642      5.136383 
1 1 1 23  15 5  o 33.306  4.7286 24.872  0.0000  0.0000  11.215   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  15 6  o 115.778 2.1873 113.001 43.300  43.300  129.475  7.1586  140.022  7.1586  0.54   0.51   -0.02 -0.34  -4.554840      4.374609 
1 1 1 23  15 7  o 67.329  2.6237 64.180  89.400  89.400  36.700   4.9156  55.599   4.9156  0.02   1.71   0.22  -0.00  -14.03460      5.247426 
1 1 1 23  15 8  o 110.062 2.2843 107.391 200.900 200.900 122.890  7.1109  120.837  7.1109  -0.14  -0.06  -0.27 -0.24  0.9322586      4.568597 
1 1 1 23  15 9  o 80.566  2.3028 78.073  28.400  28.400  55.789   5.2019  75.595   5.2019  1.16   0.63   -0.08 -0.13  -12.29149      4.605668 
1 1 1 23  15 10 o 88.638  2.3866 85.750  109.300 109.300 86.285   5.9655  72.254   5.9655  -0.08  0.22   0.01  0.01   7.914688       4.773204 
1 1 1 23  15 11 o 56.954  2.3731 51.420  260.200 260.200 30.782   3.8179  34.600   3.8179  -0.03  -0.18  0.04  -0.01  -3.351776      4.746287 
1 1 1 23  15 12 o 33.277  5.1630 28.675  0.0000  0.0000  11.263   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  15 13 o 56.018  3.4930 52.141  0.0000  0.0000  31.641   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  15 14 o 22.766  6.2927 1.2434  0.0000  0.0000  5.4883   2.9589  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  15 15 o 90.768  3.2861 87.063  0.0000  0.0000  82.992   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  15 16 o 77.117  3.3108 74.350  0.0000  0.0000  59.941   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  15 17 o 95.653  3.7170 92.871  0.0000  0.0000  92.489   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  15 18 o 72.464  3.8198 69.491  0.0000  0.0000  53.117   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  15 19 o 43.426  4.6707 34.040  0.0000  0.0000  19.185   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  15 20 o 90.001  3.3141 85.790  0.0000  0.0000  81.751   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  16 0  o 92.150  2.3139 89.855  247.000 247.000 78.124   6.0132  93.157   6.0132  -0.66  -1.54  0.39  -0.40  -8.156815      4.627777 
1 1 1 23  16 1  o 70.926  2.8139 62.067  253.400 253.400 46.865   5.6314  54.883   5.6314  -0.12  -0.41  0.08  -0.05  -5.652153      5.627772 
1 1 1 23  16 2  o 94.608  2.4834 90.775  85.100  85.100  84.138   6.6336  96.450   6.6336  0.08   0.94   0.29  -0.05  -6.507286      4.966843 
1 1 1 23  16 3  o 47.932  2.7891 43.477  270.200 270.200 31.450   3.6270  16.178   3.6270  0.00   -1.00  0.06  0.00   15.93057       5.578110 
1 1 1 23  16 4  o 24.253  7.2874 7.5094  0.0000  0.0000  6.1564   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  16 5  o 63.589  3.2272 60.889  0.0000  0.0000  40.709   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  16 6  o 34.424  4.7136 26.819  0.0000  0.0000  12.026   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  16 7  o 40.609  3.8194 36.115  0.0000  0.0000  16.656   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  16 8  o 49.327  2.7470 45.686  274.600 274.600 19.758   3.7702  29.923   3.7702  0.12   -1.44  0.30  0.05   -10.30386      5.493916 
1 1 1 23  16 9  o 39.082  4.2739 31.280  0.0000  0.0000  15.463   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  16 10 o 105.563 2.5439 102.902 79.700  79.700  118.117  7.5881  106.854  7.5881  0.14   0.75   0.27  -0.10  5.334686       5.087743 
1 1 1 23  16 11 o 50.417  3.4077 46.951  0.0000  0.0000  25.628   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  16 12 o 26.135  6.2023 22.171  0.0000  0.0000  7.3018   3.1975  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  16 13 o 104.726 3.4633 101.310 0.0000  0.0000  110.720  7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  16 14 o 60.071  3.8531 53.477  0.0000  0.0000  36.509   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  16 15 o 26.372  8.5149 20.148  0.0000  0.0000  7.2541   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  16 16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  16 17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 23  17 0  o 77.056  2.3462 73.798  116.400 116.400 56.314   5.1065  63.473   5.1065  -0.32  0.65   0.20  0.26   -4.645073      4.692367 
1 1 1 23  17 1  o 134.887 3.3965 131.471 0.0000  0.0000  183.451  9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  17 2  o 15.612  6.3392 8.9325  0.0000  0.0000  1.0977   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  17 3  o 38.367  5.3487 30.442  0.0000  0.0000  15.033   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  17 4  o 80.128  3.5140 75.716  0.0000  0.0000  64.809   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  17 5  o 23.961  7.4143 14.946  0.0000  0.0000  6.0132   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  17 6  o 21.817  6.8705 11.711  0.0000  0.0000  4.9156   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  17 7  o 33.251  5.3823 29.240  0.0000  0.0000  11.311   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  17 8  o 54.545  3.3686 49.020  0.0000  0.0000  30.018   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  17 9  o 50.417  4.9696 44.104  0.0000  0.0000  25.914   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  17 10 o 17.635  7.8726 8.2994  0.0000  0.0000  -1.8612  5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  17 11 o 41.977  12.223 28.702  0.0000  0.0000  20.378   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  17 12 o 28.624  12.139 20.315  0.0000  0.0000  3.2452   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  18 0  o 63.881  3.3245 61.286  0.0000  0.0000  41.186   4.2474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  18 1  o 29.288  6.1440 17.739  0.0000  0.0000  9.1630   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  18 2  o 65.895  4.5627 61.731  0.0000  0.0000  44.193   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 23  18 3  o 55.680  6.1713 51.442  0.0000  0.0000  32.023   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  0  0  o 10.695  6.8057 0.1895  0.0000  0.0000  0.4772   3.1021  0.4772   3.1021  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  1  o 232.760 4.6379 232.760 0.0000  0.0000  543.195  21.571  543.195  21.571  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  2  o 69.423  2.9677 55.358  0.0000  0.0000  48.488   4.1043  48.488   4.1043  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  3  o 85.860  5.0103 82.303  0.0000  0.0000  74.593   8.5426  74.593   8.5426  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  4  o 148.518 3.8780 148.515 0.0000  0.0000  221.249  11.502  221.249  11.502  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  5  o 282.746 6.3705 282.746 0.0000  0.0000  802.862  35.984  802.862  35.984  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  6  o 71.783  3.6433 48.769  0.0000  0.0000  51.972   5.2019  51.972   5.2019  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  7  o 53.337  6.8473 47.918  0.0000  0.0000  29.923   7.1109  29.923   7.1109  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  8  o 115.285 3.8177 115.285 0.0000  0.0000  133.484  8.7812  133.484  8.7812  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  9  o 58.037  6.1240 15.253  0.0000  0.0000  34.886   6.9677  34.886   6.9677  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  10 o 264.082 7.2135 264.082 0.0000  0.0000  701.639  38.036  701.639  38.036  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  11 o 139.805 4.7054 139.801 0.0000  0.0000  196.432  13.124  196.432  13.124  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  12 o 76.335  5.4320 75.584  0.0000  0.0000  59.273   8.2085  59.273   8.2085  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  13 o 30.916  10.652 28.844  0.0000  0.0000  12.504   5.9178  12.504   5.9178  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  14 f 174.436 5.1672 174.436 0.0000  0.0000  305.673  17.992  305.673  17.992  -0.00  0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  15 f 49.789  9.1022 17.433  0.0000  0.0000  27.107   8.2085  27.107   8.2085  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  16 o 47.766  9.2092 47.489  0.0000  0.0000  25.246   7.8745  25.246   7.8745  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  17 o 123.058 4.6489 123.057 0.0000  0.0000  152.335  11.406  152.335  11.406  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  18 o 127.809 4.7943 127.809 0.0000  0.0000  164.362  12.217  164.362  12.217  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  19 o 190.251 5.0625 190.251 0.0000  0.0000  363.562  19.233  363.562  19.233  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  20 o 187.148 5.6983 187.148 0.0000  0.0000  352.299  21.285  352.299  21.285  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  21 o 194.827 5.5706 194.827 0.0000  0.0000  381.745  21.667  381.745  21.667  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  22 o 38.423  13.564 28.229  0.0000  0.0000  19.662   9.4494  19.662   9.4494  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  23 o 18.472  11.034 10.067  0.0000  0.0000  3.9134   7.0632  3.9134   7.0632  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  24 o 18.981  11.232 3.2821  0.0000  0.0000  4.3429   7.2063  4.3429   7.2063  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  25 o 193.449 5.6353 193.449 0.0000  0.0000  377.068  21.762  377.068  21.762  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  26 o 77.253  8.4224 77.073  0.0000  0.0000  62.519   12.742  62.519   12.742  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  27 o 102.011 5.1744 101.762 0.0000  0.0000  105.423  10.499  105.423  10.499  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  28 o 24.280  16.113 14.532  0.0000  0.0000  -1.5272  19.805  -1.5272  19.805  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  29 o 109.689 9.6259 109.689 0.0000  0.0000  125.753  20.808  125.753  20.808  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  30 o 36.835  20.718 9.2172  0.0000  0.0000  21.714   22.860  21.714   22.860  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 24  0  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  0  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  0  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  0  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  0  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  0  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  1  0  o 215.699 2.3094 210.425 191.100 191.100 444.884  14.079  487.454  14.079  -2.94  -0.58  -1.17 -0.48  -9.867874      4.618885 
1 1 1 24  1  1  o 62.810  1.6845 43.683  120.900 120.900 46.626   2.9589  32.930   2.9589  -0.94  1.57   0.15  0.28   10.90331       3.368969 
1 1 1 24  1  2  o 107.444 1.4948 90.145  193.200 193.200 107.379  4.5338  123.939  4.5338  -0.68  -0.16  -0.08 -0.04  -7.706482      2.989532 
1 1 1 24  1  3  o 85.268  1.9402 81.591  11.500  11.500  70.202   4.6770  75.404   4.6770  0.22   0.04   -0.06 -0.03  -3.050346      3.880362 
1 1 1 24  1  4  o 120.867 1.8764 116.676 187.300 187.300 171.759  6.3473  122.746  6.3473  -6.04  -0.77  -1.04 -0.27  20.27540       3.752789 
1 1 1 24  1  5  o 50.760  2.7627 32.570  295.800 295.800 27.394   3.9611  24.292   3.9611  0.14   -0.28  0.10  0.13   3.055603       5.525444 
1 1 1 24  1  6  o 85.704  2.7033 78.448  9.8000  9.8000  68.007   6.5382  79.413   6.5382  1.08   0.19   -0.40 -0.14  -6.654312      5.406590 
1 1 1 24  1  7  o 90.248  2.2079 83.260  326.700 326.700 94.875   5.5837  69.248   5.5837  2.70   -1.77  -0.27 0.63   14.19858       4.415773 
1 1 1 24  1  8  o 46.820  2.9192 35.305  349.900 349.900 22.239   3.8657  21.714   3.8657  0.03   -0.01  -0.05 0.02   0.5606155      5.838465 
1 1 1 24  1  9  o 93.831  2.2217 80.686  139.900 139.900 78.840   5.8701  98.025   5.8701  -0.98  0.82   -0.04 0.20   -10.22319      4.443393 
1 1 1 24  1  10 o 78.119  2.3973 71.321  187.400 187.400 52.067   5.2496  70.918   5.2496  -0.97  -0.13  -0.09 -0.02  -12.06551      4.794519 
1 1 1 24  1  11 o 154.277 2.4284 149.816 169.300 169.300 243.679  10.595  233.228  10.595  -0.23  0.04   -0.06 0.02   3.387268       4.856830 
1 1 1 24  1  12 o 372.056 4.2947 362.631 296.500 296.500 1388.82  45.195  1394.59  45.195  0.01   -0.02  0.02  0.03   -0.7760315     8.589451 
1 1 1 24  1  13 o 241.116 3.0371 234.884 113.000 113.000 586.481  20.712  579.418  20.712  -0.06  0.14   0.12  0.13   1.464661       6.074255 
1 1 1 24  1  14 o 147.421 2.4279 142.998 107.500 107.500 226.355  10.118  209.222  10.118  -0.16  0.50   0.10  0.07   5.810898       4.855708 
1 1 1 24  1  15 o 182.576 2.6657 177.313 267.400 267.400 313.022  13.745  355.783  13.745  -0.06  -1.31  0.19  -0.02  -11.71039      5.331399 
1 1 1 24  1  16 o 35.940  4.6518 14.703  205.200 205.200 6.4428   4.4861  21.714   4.4861  -0.26  -0.12  -0.00 -0.00  -21.14242      9.303690 
1 1 1 24  1  17 o 86.060  2.6362 81.819  6.7000  6.7000  62.137   6.3473  87.383   6.3473  0.84   0.10   -0.06 -0.01  -14.66767      5.272404 
1 1 1 24  1  18 o 61.648  2.6088 54.951  292.100 292.100 41.759   4.5338  34.600   4.5338  0.23   -0.57  0.14  0.13   5.806046       5.217624 
1 1 1 24  1  19 o 162.182 2.5600 156.284 238.600 238.600 270.595  11.740  256.803  11.740  -0.29  -0.48  0.14  -0.26  4.252106       5.119962 
1 1 1 24  1  20 o 111.871 2.4770 106.997 295.100 295.100 133.150  7.8267  117.974  7.8267  0.39   -0.82  0.19  0.23   6.782944       4.953913 
1 1 1 24  1  21 o 109.470 2.5609 106.748 121.200 121.200 114.442  7.9222  126.039  7.9222  -0.29  0.49   0.09  0.17   -5.296867      5.121736 
1 1 1 24  1  22 o 38.005  6.7730 31.191  0.0000  0.0000  15.033   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  1  23 o 59.772  3.6702 51.117  11.600  11.600  36.652   6.2041  35.316   6.2041  0.08   0.02   -0.13 -0.06  1.117805       7.340476 
1 1 1 24  1  24 o 134.465 2.6823 130.677 131.800 131.800 199.582  10.165  164.362  10.165  -1.19  1.33   0.04  0.32   13.09645       5.364601 
1 1 1 24  1  25 o 43.261  6.7845 30.466  0.0000  0.0000  18.994   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  1  26 o 87.973  2.9537 85.281  315.200 315.200 77.265   7.3495  78.506   7.3495  0.07   -0.07  -0.00 0.36   -0.7052231     5.907481 
1 1 1 24  1  27 o 56.443  3.7146 49.357  138.000 138.000 34.648   5.9178  29.875   5.9178  -0.18  0.17   -0.01 0.08   4.227631       7.429299 
1 1 1 24  1  28 o 40.388  8.4821 33.176  0.0000  0.0000  17.419   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  1  29 o 55.549  13.159 49.163  0.0000  0.0000  34.695   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  1  30 o 100.988 9.4750 97.033  0.0000  0.0000  106.711  19.137  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  1  31 o 64.976  15.989 61.652  0.0000  0.0000  50.444   20.665  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  1  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  1  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  1  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  1  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  1  36 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  2  0  f 171.091 1.8548 166.696 241.600 241.600 302.762  8.9721  283.386  8.9721  -0.42  -0.78  0.16  -0.24  5.662476       3.709637 
1 1 1 24  2  1  o 121.008 1.6875 115.649 150.200 150.200 149.854  5.7746  143.268  5.7746  -0.21  0.12   -0.04 0.07   2.721268       3.375018 
1 1 1 24  2  2  o 150.721 1.9498 145.870 46.300  46.300  215.952  8.3040  239.145  8.3040  1.20   1.26   0.03  -0.62  -7.694321      3.899630 
1 1 1 24  2  3  o 171.347 2.3661 167.083 110.000 110.000 310.541  11.454  277.993  11.454  -0.44  1.21   0.20  0.16   9.497635       4.732146 
1 1 1 24  2  4  o 180.943 2.4004 175.387 252.600 252.600 349.818  12.265  306.723  12.265  -0.47  -1.49  0.20  -0.14  11.90839       4.800858 
1 1 1 24  2  5  o 119.022 2.1975 111.671 323.800 323.800 144.079  7.3972  139.641  7.3972  0.13   -0.09  -0.03 0.09   1.864494       4.395076 
1 1 1 24  2  6  o 138.024 2.3737 133.973 354.800 354.800 200.107  9.2585  181.733  9.2585  0.74   -0.07  -0.17 0.03   6.656006       4.747319 
1 1 1 24  2  7  o 60.432  2.4251 55.856  309.300 309.300 45.863   4.0565  28.348   4.0565  1.27   -1.55  0.05  0.27   14.49126       4.850222 
1 1 1 24  2  8  o 137.130 2.2948 128.988 235.100 235.100 172.713  8.8767  204.641  8.8767  -1.45  -2.08  0.22  -0.60  -11.64134      4.589642 
1 1 1 24  2  9  o 150.560 2.4544 144.516 121.100 121.100 229.171  10.452  225.019  10.452  -0.03  0.05   0.01  0.03   1.378845       4.908738 
1 1 1 24  2  10 o 72.988  2.3855 65.139  82.300  82.300  57.173   4.9156  49.681   4.9156  0.11   0.79   0.33  -0.09  5.132820       4.771053 
1 1 1 24  2  11 o 190.687 2.7720 185.847 145.200 145.200 382.031  14.938  347.240  14.938  -0.94  0.66   -0.09 0.24   9.122513       5.543950 
1 1 1 24  2  12 o 74.694  2.5133 69.932  50.200  50.200  51.590   5.2974  60.371   5.2974  0.25   0.30   0.01  -0.07  -5.878174      5.026568 
1 1 1 24  2  13 o 162.291 2.4148 158.140 23.800  23.800  249.549  11.072  278.518  11.072  0.79   0.35   -0.09 -0.10  -8.924850      4.829573 
1 1 1 24  2  14 o 93.062  2.1427 86.614  251.400 251.400 92.298   5.6314  81.322   5.6314  -0.25  -0.74  0.18  -0.14  5.897400       4.285328 
1 1 1 24  2  15 o 175.964 2.6876 171.429 277.300 277.300 326.433  13.363  294.648  13.363  0.10   -0.75  0.10  0.03   9.031479       5.375105 
1 1 1 24  2  16 o 388.463 4.4565 378.626 0.0000  0.0000  1518.34  48.965  1518.96  48.965  0.00   0.00   0.00  -0.00  -0.7983398E-01 8.912928 
1 1 1 24  2  17 o 42.650  4.2227 37.844  339.500 339.500 29.828   4.4861  9.9266   4.4861  1.23   -0.46  -0.06 0.06   23.78121       8.445374 
1 1 1 24  2  18 o 286.667 3.6380 279.406 18.500  18.500  841.137  29.493  810.450  29.493  0.09   0.03   -0.01 -0.00  5.352295       7.275950 
1 1 1 24  2  19 f 144.060 2.3921 139.745 189.700 189.700 196.576  9.7357  219.674  9.7357  -0.81  -0.14  -0.16 -0.06  -8.016953      4.784249 
1 1 1 24  2  20 o 47.468  4.9851 21.714  84.000  84.000  14.890   6.1564  33.073   6.1564  0.06   0.57   0.03  -0.01  -19.75119      9.970143 
1 1 1 24  2  21 o 199.226 2.8372 194.211 257.600 257.600 398.019  15.988  398.591  15.988  -0.00  -0.01  0.08  -0.04  -0.1437225     5.674428 
1 1 1 24  2  22 o 35.930  8.4365 28.915  0.0000  0.0000  13.649   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  2  23 o 106.308 3.9013 103.372 307.000 307.000 103.657  11.692  124.703  11.692  0.48   -0.63  0.05  0.16   -9.898766      7.802543 
1 1 1 24  2  24 o 197.601 3.0142 192.671 126.600 126.600 392.674  16.847  392.387  16.847  -0.00  0.01   0.04  0.14   0.7246399E-01  6.028494 
1 1 1 24  2  25 o 154.793 2.6248 150.859 178.200 178.200 263.771  11.454  218.719  11.454  -0.83  0.03   -0.06 0.00   14.55219       5.249555 
1 1 1 24  2  26 o 18.683  8.1978 13.190  0.0000  0.0000  -1.2408  5.8701  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  2  27 f 66.474  6.0307 63.791  0.0000  0.0000  44.861   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  2  28 f 125.008 4.5812 121.628 0.0000  0.0000  157.728  11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  2  29 o 70.567  6.8644 67.957  0.0000  0.0000  50.969   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  2  30 o 30.248  13.831 19.144  0.0000  0.0000  -8.7812  18.899  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  2  31 o 24.590  11.741 10.453  0.0000  0.0000  -17.6102 16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  2  32 o 31.660  14.672 25.264  0.0000  0.0000  -11.1674 22.144  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  2  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  2  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  2  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  3  0  o 140.194 1.6874 134.416 130.400 130.400 184.645  6.6814  209.127  6.6814  -1.13  1.32   0.07  0.44   -8.731628      3.374837 
1 1 1 24  3  1  o 123.992 2.3544 110.715 122.700 122.700 156.487  8.2563  151.476  8.2563  -0.12  0.19   0.07  0.16   2.020699       4.708889 
1 1 1 24  3  2  o 149.721 2.1423 144.778 191.500 191.500 216.333  9.0676  232.703  9.0676  -0.35  -0.07  -0.05 -0.02  -5.466644      4.284615 
1 1 1 24  3  3  o 197.445 2.4784 192.415 229.500 229.500 384.990  13.840  396.062  13.840  -0.11  -0.13  0.01  -0.06  -2.803818      4.956867 
1 1 1 24  3  4  o 114.146 1.7954 110.406 306.100 306.100 117.640  5.7746  143.840  5.7746  0.94   -1.29  0.07  0.21   -11.47673      3.590820 
1 1 1 24  3  5  o 41.818  3.4013 32.561  354.300 354.300 19.281   4.0088  15.892   4.0088  0.44   -0.04  -0.23 0.05   4.051392       6.802513 
1 1 1 24  3  6  o 144.630 2.4655 136.776 270.700 270.700 196.241  10.070  223.301  10.070  0.02   -1.39  0.32  0.01   -9.354767      4.930925 
1 1 1 24  3  7  o 74.126  2.4471 69.062  339.600 339.600 61.373   5.1065  49.060   5.1065  1.04   -0.39  -0.19 0.17   8.305298       4.894176 
1 1 1 24  3  8  o 270.095 3.5005 263.300 236.400 236.400 702.785  26.725  762.154  26.725  -0.54  -0.81  0.06  -0.15  -10.99033      7.001050 
1 1 1 24  3  9  o 165.565 2.5888 161.461 44.000  44.000  270.118  12.122  279.234  12.122  0.27   0.26   -0.01 -0.28  -2.752762      5.177658 
1 1 1 24  3  10 o 99.984  2.1095 91.853  48.500  48.500  99.075   5.9655  101.127  5.9655  0.04   0.04   0.01  -0.04  -1.026222      4.219077 
1 1 1 24  3  11 o 99.498  2.2781 90.943  206.200 206.200 107.427  6.3950  91.201   6.3950  -1.86  -0.92  -0.53 -0.69  8.154053       4.556258 
1 1 1 24  3  12 o 108.263 2.0797 100.839 227.300 227.300 128.616  6.3473  106.616  6.3473  -1.07  -1.16  0.02  -0.31  10.16077       4.159369 
1 1 1 24  3  13 o 154.431 2.4597 148.828 116.800 116.800 248.261  10.738  229.744  10.738  -0.05  0.09   0.00  0.00   5.995224       4.919446 
1 1 1 24  3  14 o 82.467  2.5985 78.570  133.700 133.700 68.007   6.0610  68.293   6.0610  -0.00  0.00   0.00  0.02   -0.1736069     5.196920 
1 1 1 24  3  15 o 182.803 2.7486 178.184 36.800  36.800  363.610  14.174  307.534  14.174  2.49   1.87   -0.19 -0.63  15.33778       5.497223 
1 1 1 24  3  16 o 91.808  2.2799 85.194  187.900 187.900 81.656   5.9178  87.240   5.9178  -0.30  -0.04  -0.15 -0.04  -3.040977      4.559770 
1 1 1 24  3  17 o 235.226 3.1790 229.218 242.900 242.900 537.325  21.142  573.500  21.142  -0.28  -0.54  0.07  -0.10  -7.689377      6.357929 
1 1 1 24  3  18 o 356.709 4.8491 347.675 139.300 139.300 1259.10  48.917  1307.64  48.917  -0.07  0.06   -0.00 0.01   -6.803223      9.698214 
1 1 1 24  3  19 o 140.453 2.5613 137.009 181.600 181.600 207.838  10.165  187.937  10.165  -0.82  -0.02  -0.23 -0.01  7.084564       5.122548 
1 1 1 24  3  20 o 360.698 4.3188 351.566 17.200  17.200  1277.86  44.049  1345.01  44.049  0.26   0.08   -0.02 -0.01  -9.308014      8.637515 
1 1 1 24  3  21 o 54.233  4.1421 41.645  26.600  26.600  20.140   6.0610  40.947   6.0610  0.78   0.39   -0.03 -0.05  -19.18347      8.284171 
1 1 1 24  3  22 o 171.070 2.6744 166.743 137.900 137.900 305.195  12.933  282.479  12.933  -0.26  0.23   -0.00 0.05   6.639572       5.348876 
1 1 1 24  3  23 o 46.657  3.4418 41.059  156.700 156.700 16.847   4.4383  27.632   4.4383  -0.59  0.25   -0.05 0.05   -11.55851      6.883557 
1 1 1 24  3  24 o 166.051 2.7551 161.852 106.800 106.800 287.013  12.933  267.207  12.933  -0.09  0.28   0.04  0.02   5.963684       5.510123 
1 1 1 24  3  25 o 58.513  3.6923 54.495  334.900 334.900 35.602   6.1087  33.550   6.1087  0.10   -0.05  -0.06 0.07   1.753571       7.384573 
1 1 1 24  3  26 f 170.320 3.6187 166.007 47.400  47.400  306.436  17.419  279.997  17.419  0.07   0.08   0.00  -0.00  7.761612       7.237493 
1 1 1 24  3  27 o 26.594  10.302 1.5245  0.0000  0.0000  5.0588   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  3  28 o 97.242  4.4661 94.187  0.0000  0.0000  95.448   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  3  29 o 79.056  7.5157 76.427  0.0000  0.0000  64.237   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  3  30 o 47.410  10.113 38.353  0.0000  0.0000  24.626   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  3  31 o 46.792  16.129 40.667  0.0000  0.0000  24.960   18.326  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  3  32 o 124.102 10.671 120.961 0.0000  0.0000  166.032  26.487  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  3  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  3  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  3  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  4  0  o 66.784  1.6933 61.575  272.000 272.000 43.381   3.1975  45.911   3.1975  0.01   -0.18  0.10  0.01   -1.893707      3.386557 
1 1 1 24  4  1  o 81.718  2.1483 73.818  244.800 244.800 64.666   4.9633  69.104   4.9633  -0.28  -0.59  0.47  -0.57  -2.715637      4.296527 
1 1 1 24  4  2  o 52.967  2.8162 41.089  283.300 283.300 25.103   4.1997  31.307   4.1997  0.09   -0.39  0.07  0.03   -5.856583      5.632367 
1 1 1 24  4  3  o 162.170 2.1953 155.640 241.600 241.600 263.198  10.070  263.532  10.070  -0.01  -0.02  0.54  -0.83  -0.1029968     4.390697 
1 1 1 24  4  4  o 150.961 2.4702 147.064 119.900 119.900 225.783  10.547  230.841  10.547  -0.04  0.06   0.01  0.02   -1.675522      4.940498 
1 1 1 24  4  5  o 106.204 2.2660 101.117 325.500 325.500 133.532  6.7291  94.112   6.7291  1.95   -1.34  -0.08 0.21   18.55874       4.531919 
1 1 1 24  4  6  o 103.381 2.2097 98.965  100.400 100.400 97.882   6.4428  116.590  6.4428  -0.18  0.99   0.15  0.06   -9.047974      4.419385 
1 1 1 24  4  7  o 137.646 2.4074 134.133 253.900 253.900 203.829  9.3539  176.245  9.3539  -0.63  -2.18  0.61  -0.39  10.02010       4.814806 
1 1 1 24  4  8  o 122.992 2.2915 116.616 197.100 197.100 155.103  7.9699  147.945  7.9699  -0.20  -0.06  -0.06 -0.04  2.910194       4.583034 
1 1 1 24  4  9  o 130.187 2.1005 125.491 11.000  11.000  163.932  7.7313  175.577  7.7313  1.02   0.20   -0.64 -0.26  -4.472290      4.201091 
1 1 1 24  4  10 f 102.220 2.2626 97.326  328.100 328.100 100.793  6.5382  108.572  6.5382  0.20   -0.13  -0.02 0.05   -3.805038      4.525139 
1 1 1 24  4  11 o 155.747 2.5136 152.039 128.800 128.800 246.781  11.072  239.288  11.072  -0.26  0.32   0.09  0.42   2.405411       5.027256 
1 1 1 24  4  12 o 147.815 2.7860 144.002 355.100 355.100 243.250  11.597  196.003  11.597  1.38   -0.12  -0.12 0.02   15.98174       5.572046 
1 1 1 24  4  13 o 106.578 2.2087 95.549  54.300  54.300  125.276  6.6336  102.798  6.6336  0.90   1.26   0.09  -0.27  10.54537       4.417393 
1 1 1 24  4  14 o 83.463  2.3066 75.155  186.000 186.000 66.527   5.4405  73.113   5.4405  -0.55  -0.06  -0.26 -0.06  -3.945404      4.613131 
1 1 1 24  4  15 o 189.997 2.7281 185.244 357.500 357.500 376.925  14.651  347.049  14.651  0.70   -0.03  -0.12 0.01   7.862030       5.456233 
1 1 1 24  4  16 o 112.454 2.3216 108.655 99.600  99.600  141.263  7.3495  112.915  7.3495  -0.15  0.86   0.07  0.02   12.60429       4.643174 
1 1 1 24  4  17 o 202.714 2.8634 197.614 273.300 273.300 416.774  16.417  407.564  16.417  0.01   -0.16  0.09  0.01   2.271866       5.726861 
1 1 1 24  4  18 o 329.649 3.9824 321.276 353.400 353.400 1079.09  37.129  1107.25  37.129  0.28   -0.03  -0.11 0.03   -4.270782      7.964856 
1 1 1 24  4  19 o 409.978 6.6875 399.603 0.0000  0.0000  1696.31  54.835  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  4  20 o 186.337 2.8700 181.609 44.800  44.800  318.224  15.081  380.122  15.081  1.00   1.00   -0.00 -0.13  -16.60922      5.739919 
1 1 1 24  4  21 o 194.690 2.8080 189.754 198.800 198.800 379.502  15.463  381.554  15.463  -0.01  -0.01  -0.01 -0.01  -0.5270233     5.615982 
1 1 1 24  4  22 o 204.463 2.9463 199.290 238.100 238.100 425.412  17.038  414.674  17.038  -0.02  -0.04  0.00  -0.00  2.625885       5.892542 
1 1 1 24  4  23 o 45.262  6.1155 39.573  0.0000  0.0000  20.712   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  4  24 o 117.657 2.5141 114.656 77.000  77.000  148.661  8.3517  129.714  8.3517  0.12   0.53   0.07  -0.03  8.051544       5.028107 
1 1 1 24  4  25 o 128.384 3.2778 125.140 132.100 132.100 177.104  11.883  155.533  11.883  -0.15  0.17   0.00  0.02   8.401054       6.555529 
1 1 1 24  4  26 o 70.667  5.3689 65.648  0.0000  0.0000  50.540   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  4  27 o 140.540 4.9748 136.984 0.0000  0.0000  199.678  13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  4  28 o 122.988 4.9281 119.876 0.0000  0.0000  153.099  12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  4  29 o 92.491  6.2950 89.949  0.0000  0.0000  87.335   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  4  30 o 66.596  8.0261 62.902  0.0000  0.0000  46.101   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  4  31 o 127.194 4.6713 123.973 0.0000  0.0000  164.123  11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  4  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  4  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  4  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  4  35 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  5  0  o 83.660  2.1274 71.277  203.100 203.100 62.566   5.0110  78.029   5.0110  -1.95  -0.83  -0.47 -0.49  -9.241310      4.254816 
1 1 1 24  5  1  o 192.701 2.4206 187.304 48.700  48.700  396.969  13.172  347.813  13.172  1.50   1.71   0.06  -0.45  12.75439       4.841285 
1 1 1 24  5  2  o 184.126 2.4673 179.413 171.800 171.800 323.140  12.838  356.547  12.838  -0.83  0.12   -0.12 0.03   -9.071716      4.934630 
1 1 1 24  5  3  o 73.939  1.9225 67.627  94.700  94.700  50.015   4.0088  59.655   4.0088  -0.07  0.81   0.19  0.03   -6.519096      3.845006 
1 1 1 24  5  4  o 357.470 4.6037 348.345 41.300  41.300  1247.60  46.531  1324.63  46.531  0.75   0.66   -0.03 -0.25  -10.77386      9.207371 
1 1 1 24  5  5  o 70.424  2.4154 61.171  248.300 248.300 61.182   4.7247  39.372   4.7247  -1.28  -3.21  0.51  -0.49  15.48460       4.830853 
1 1 1 24  5  6  o 55.248  3.1498 46.094  7.8000  7.8000  28.825   4.9156  32.452   4.9156  0.33   0.05   -0.18 -0.05  -3.282475      6.299639 
1 1 1 24  5  7  o 125.024 2.2159 119.191 26.600  26.600  147.945  7.8267  165.364  7.8267  0.82   0.41   -0.14 -0.18  -6.966377      4.431793 
1 1 1 24  5  8  o 79.461  2.0629 66.330  247.500 247.500 59.273   4.6292  67.291   4.6292  -0.34  -0.82  0.27  -0.27  -5.045044      4.125712 
1 1 1 24  5  9  o 236.562 2.9555 230.634 144.900 144.900 588.343  19.758  534.414  19.758  -1.08  0.76   -0.08 0.22   11.39833       5.910923 
1 1 1 24  5  10 o 90.541  2.0157 84.099  219.300 219.300 76.931   5.1542  87.383   5.1542  -0.88  -0.72  -0.09 -0.47  -5.771751      4.031476 
1 1 1 24  5  11 o 90.646  2.2917 84.556  288.600 288.600 78.267   5.8701  86.428   5.8701  0.11   -0.32  0.06  0.05   -4.501450      4.583302 
1 1 1 24  5  12 o 101.226 2.2874 95.370  340.700 340.700 109.527  6.5382  95.973   6.5382  0.52   -0.18  -0.07 0.06   6.694748       4.574717 
1 1 1 24  5  13 o 70.716  2.7301 61.287  11.100  11.100  59.655   5.3928  41.424   5.3928  1.74   0.34   -0.28 -0.11  12.88997       5.460104 
1 1 1 24  5  14 o 186.039 2.5702 181.279 269.900 269.900 368.096  13.506  326.194  13.506  -0.00  -0.88  0.10  -0.00  11.26155       5.140467 
1 1 1 24  5  15 o 101.757 2.4622 97.495  1.2000  1.2000  113.679  7.0632  94.303   7.0632  1.38   0.03   -0.34 -0.01  9.520760       4.924345 
1 1 1 24  5  16 o 277.956 3.5088 270.939 235.900 235.900 784.345  27.585  767.785  27.585  -0.13  -0.20  0.05  -0.13  2.978943       7.017680 
1 1 1 24  5  17 o 101.356 2.4540 97.237  41.400  41.400  94.255   7.0154  112.056  7.0154  0.27   0.24   -0.00 -0.03  -8.781433      4.908078 
1 1 1 24  5  18 o 204.891 2.9235 199.756 33.000  33.000  420.736  16.942  421.833  16.942  0.02   0.01   -0.06 -0.14  -0.2678680     5.846938 
1 1 1 24  5  19 o 151.764 2.5349 148.083 2.1000  2.1000  229.791  10.881  232.178  10.881  0.11   0.00   -0.32 -0.02  -0.7861481     5.069826 
1 1 1 24  5  20 o 160.197 2.6977 156.135 296.900 296.900 248.261  12.217  267.016  12.217  0.14   -0.27  0.03  0.04   -5.853882      5.395412 
1 1 1 24  5  21 o 61.138  3.7481 51.050  130.900 130.900 45.052   6.3950  30.925   6.3950  -0.33  0.38   0.01  0.04   11.55285       7.496199 
1 1 1 24  5  22 o 173.750 2.7912 169.242 65.900  65.900  322.519  13.697  284.579  13.697  0.48   1.06   0.14  -0.15  10.91818       5.582435 
1 1 1 24  5  23 o 89.266  2.4289 85.057  4.5000  4.5000  88.337   6.1087  72.063   6.1087  0.72   0.06   -0.10 -0.02  9.115456       4.857889 
1 1 1 24  5  24 o 145.455 3.4247 141.747 207.100 207.100 203.877  14.079  223.110  14.079  -0.25  -0.13  -0.02 -0.03  -6.611237      6.849380 
1 1 1 24  5  25 o 105.970 3.7610 97.522  301.000 301.000 127.089  11.215  100.841  11.215  0.48   -0.80  0.07  0.12   12.38479       7.522027 
1 1 1 24  5  26 o 117.197 4.6422 110.972 0.0000  0.0000  138.639  10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  5  27 o 92.818  5.3988 90.033  0.0000  0.0000  87.383   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  5  28 o 125.141 5.3391 121.971 0.0000  0.0000  158.826  13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  5  29 o 57.797  8.4636 55.317  0.0000  0.0000  34.839   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  5  30 o 133.288 5.4424 129.912 0.0000  0.0000  180.970  14.508  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  5  31 o 93.970  6.3991 90.108  0.0000  0.0000  90.771   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  5  32 o 74.809  7.1769 65.474  0.0000  0.0000  58.032   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  5  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  5  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 24  6  0  o 281.606 3.1518 274.478 49.700  49.700  804.723  25.103  785.968  25.103  0.04   0.05   0.00  -0.01  3.330078       6.303611 
1 1 1 24  6  1  o 103.388 2.2558 92.930  59.100  59.100  100.173  6.5859  114.156  6.5859  0.14   0.24   0.01  -0.02  -6.762428      4.511553 
1 1 1 24  6  2  o 101.322 2.1986 96.524  202.000 202.000 105.279  6.2996  100.364  6.2996  -0.50  -0.20  -0.47 -0.46  2.425713       4.397285 
1 1 1 24  6  3  o 247.331 3.5073 241.095 10.100  10.100  598.746  24.530  629.290  24.530  0.44   0.08   -0.10 -0.04  -6.174576      7.014685 
1 1 1 24  6  4  o 165.602 2.5587 161.310 206.900 206.900 305.577  11.931  245.588  11.931  -2.76  -1.40  -0.26 -0.35  18.11240       5.117346 
1 1 1 24  6  5  o 234.335 3.3326 228.376 268.100 268.100 589.583  22.049  513.559  22.049  -0.03  -0.87  0.06  -0.00  16.22131       6.665121 
1 1 1 24  6  6  o 144.653 2.3991 139.043 79.100  79.100  229.696  9.7834  190.419  9.7834  0.13   0.65   0.03  -0.01  13.57625       4.798266 
1 1 1 24  6  7  o 124.320 2.1460 120.248 165.400 165.400 147.945  7.5404  161.737  7.5404  -0.31  0.08   -0.04 0.02   -5.547066      4.292023 
1 1 1 24  6  8  o 102.602 2.1217 97.286  240.700 240.700 103.323  6.1564  107.522  6.1564  -0.18  -0.33  0.22  -0.36  -2.046600      4.243453 
1 1 1 24  6  9  o 65.422  2.5614 57.699  262.300 262.300 39.038   4.7247  46.913   4.7247  -0.09  -0.70  0.20  -0.05  -6.018223      5.122870 
1 1 1 24  6  10 o 79.534  2.3975 73.183  188.200 188.200 62.375   5.3928  64.380   5.3928  -0.13  -0.02  -0.15 -0.04  -1.260101      4.794989 
1 1 1 24  6  11 o 120.819 2.2382 116.652 70.000  70.000  156.105  7.6359  136.634  7.6359  0.34   0.94   0.16  -0.13  8.058090       4.476429 
1 1 1 24  6  12 o 64.780  2.3582 60.567  302.300 302.300 56.792   4.1520  29.493   4.1520  2.25   -3.55  0.27  0.57   21.06979       4.716362 
1 1 1 24  6  13 o 45.071  3.5566 15.730  327.400 327.400 20.617   4.5338  20.187   4.5338  0.01   -0.01  -0.01 0.02   0.4764862      7.113162 
1 1 1 24  6  14 o 108.124 2.2186 104.012 272.500 272.500 123.796  6.7768  110.624  6.7768  0.04   -0.85  0.30  0.03   6.091064       4.437153 
1 1 1 24  6  15 o 118.398 2.3823 114.957 228.300 228.300 160.257  7.9222  121.983  7.9222  -1.14  -1.28  0.02  -0.18  16.16351       4.764554 
1 1 1 24  6  16 o 194.089 2.8307 189.102 153.400 153.400 405.130  15.510  351.583  15.510  -1.74  0.87   -0.22 0.29   13.79430       5.661452 
1 1 1 24  6  17 o 139.777 2.4631 136.107 194.600 194.600 200.727  9.7357  191.087  9.7357  -0.44  -0.12  -0.25 -0.14  3.448441       4.926234 
1 1 1 24  6  18 o 176.022 2.8399 171.442 127.500 127.500 326.337  14.126  295.985  14.126  -0.88  1.14   0.13  0.50   8.621796       5.679864 
1 1 1 24  6  19 o 184.677 2.8345 180.001 89.300  89.300  358.169  14.794  327.053  14.794  0.00   0.05   0.00  -0.00  8.424469       5.669059 
1 1 1 24  6  20 o 53.175  3.5221 46.636  219.800 219.800 24.244   5.2496  33.025   5.2496  -0.32  -0.27  -0.01 -0.06  -8.256851      7.044254 
1 1 1 24  6  21 o 111.185 2.7962 108.346 3.7000  3.7000  131.766  8.7812  116.829  8.7812  0.83   0.05   -0.28 -0.04  6.717499       5.592302 
1 1 1 24  6  22 o 122.277 2.8811 118.582 336.900 336.900 173.859  9.8789  128.521  9.8789  1.91   -0.81  -0.16 0.17   18.53898       5.762287 
1 1 1 24  6  23 o 57.026  5.5235 52.471  0.0000  0.0000  32.882   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  6  24 o 32.660  9.4634 26.709  0.0000  0.0000  11.311   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  6  25 o 28.315  9.7409 19.144  0.0000  0.0000  7.7313   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  6  26 o 101.736 6.1217 99.160  0.0000  0.0000  105.375  12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  6  27 o 99.584  5.4154 97.062  0.0000  0.0000  100.602  10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  6  28 o 71.221  7.5050 67.710  0.0000  0.0000  52.401   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  6  29 o 87.547  4.9061 83.679  0.0000  0.0000  77.790   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  6  30 o 55.091  8.0130 49.935  0.0000  0.0000  31.689   8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  6  31 o 88.483  6.7959 84.906  0.0000  0.0000  80.797   12.026  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  6  32 o 25.280  10.239 17.988  0.0000  0.0000  3.8179   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  6  33 o 29.429  11.857 19.109  0.0000  0.0000  6.0132   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  7  0  o 175.621 2.3059 171.173 149.100 149.100 312.306  11.454  305.530  11.454  -0.05  0.03   -0.00 0.01   1.929382       4.611876 
1 1 1 24  7  1  f 31.054  3.9034 24.121  197.000 197.000 10.929   3.3407  8.8290   3.3407  -0.15  -0.05  -0.03 -0.02  3.884445       7.806880 
1 1 1 24  7  2  o 218.854 2.7219 213.313 252.000 252.000 489.172  16.847  470.941  16.847  -0.05  -0.15  0.02  -0.01  4.165009       5.443787 
1 1 1 24  7  3  o 64.659  2.7045 58.927  80.600  80.600  36.700   4.9156  47.438   4.9156  0.09   0.56   0.07  -0.02  -8.303505      5.409022 
1 1 1 24  7  4  o 45.948  3.5253 18.136  232.000 232.000 21.237   4.5815  21.142   4.5815  -0.00  -0.00  0.01  -0.03  0.1038628      7.050625 
1 1 1 24  7  5  o 179.288 2.7299 174.730 175.000 175.000 313.977  13.840  330.441  13.840  -0.22  0.02   -0.03 0.01   -4.591736      5.459799 
1 1 1 24  7  6  o 163.018 2.3708 158.960 49.900  49.900  272.934  10.929  259.571  10.929  0.30   0.36   0.03  -0.18  4.098541       4.741595 
1 1 1 24  7  7  o 78.047  2.5294 69.516  70.100  70.100  61.182   5.5837  60.896   5.5837  0.01   0.02   0.18  -0.15  0.1834412      5.058839 
1 1 1 24  7  8  o 140.042 2.2893 136.641 210.400 210.400 194.619  9.0676  198.294  9.0676  -0.26  -0.15  -0.36 -0.64  -1.312027      4.578584 
1 1 1 24  7  9  o 78.860  2.5086 74.102  308.900 308.900 57.746   5.5837  67.052   5.5837  0.26   -0.33  0.02  0.07   -5.900459      5.017229 
1 1 1 24  7  10 o 42.599  3.2604 37.727  327.900 327.900 20.092   3.9134  16.417   3.9134  0.32   -0.20  -0.07 0.15   4.313179       6.520874 
1 1 1 24  7  11 o 269.580 3.2552 262.808 46.400  46.400  713.857  24.817  745.116  24.817  0.36   0.38   0.01  -0.17  -5.797760      6.510479 
1 1 1 24  7  12 o 222.185 2.8293 216.558 55.400  55.400  464.355  17.753  526.826  17.753  1.17   1.70   0.14  -0.37  -14.05829      5.658516 
1 1 1 24  7  13 o 93.229  2.2990 88.897  249.600 249.600 89.244   6.0610  84.949   6.0610  -0.05  -0.13  0.04  -0.04  2.303558       4.598055 
1 1 1 24  7  14 o 171.246 2.6718 167.214 183.400 183.400 305.864  12.933  282.479  12.933  -1.24  -0.07  -0.58 -0.07  6.827835       5.343559 
1 1 1 24  7  15 o 225.823 3.0712 220.137 53.300  53.300  519.906  19.615  504.062  19.615  0.12   0.17   0.02  -0.07  3.508148       6.142358 
1 1 1 24  7  16 o 223.710 3.1075 218.163 323.600 323.600 498.287  19.662  506.925  19.662  0.18   -0.13  -0.08 0.25   -1.930649      6.215076 
1 1 1 24  7  17 o 116.027 2.3579 112.952 46.300  46.300  141.502  7.7313  128.616  7.7313  0.28   0.29   0.00  -0.08  5.552795       4.715749 
1 1 1 24  7  18 f 46.913  3.9217 39.755  207.800 207.800 21.524   5.2019  22.860   5.2019  -0.06  -0.03  -0.03 -0.05  -1.424198      7.843371 
1 1 1 24  7  19 o 28.255  7.9457 20.474  0.0000  0.0000  8.3517   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  7  20 o 259.461 3.4239 252.966 356.200 356.200 712.425  25.103  644.418  25.103  1.58   -0.11  -0.32 0.04   13.10538       6.847803 
1 1 1 24  7  21 o 62.446  5.9229 56.331  0.0000  0.0000  39.468   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  7  22 o 89.214  5.1086 86.101  0.0000  0.0000  80.367   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  7  23 o 50.724  7.2916 44.963  0.0000  0.0000  26.296   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  7  24 o 37.888  9.8122 32.204  0.0000  0.0000  15.510   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  7  25 o 80.235  5.6506 77.528  0.0000  0.0000  65.382   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  7  26 o 47.800  9.1133 43.730  0.0000  0.0000  24.482   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  7  27 o 122.396 5.3028 119.296 0.0000  0.0000  152.288  12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  7  28 f 34.793  11.382 23.160  0.0000  0.0000  12.885   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  7  29 o 24.174  10.570 18.746  0.0000  0.0000  -0.6681  9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  7  30 o 80.380  6.3233 76.274  0.0000  0.0000  66.384   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  7  31 o 98.630  5.2016 95.496  0.0000  0.0000  99.362   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  7  32 o 49.365  10.740 45.318  0.0000  0.0000  27.441   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  7  33 o 61.533  8.8804 51.404  0.0000  0.0000  40.470   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  8  0  o 184.004 2.3021 179.230 1.8000  1.8000  347.097  11.979  331.301  11.979  0.45   0.01   -0.15 -0.01  4.292465       4.604228 
1 1 1 24  8  1  o 189.344 2.6288 184.541 112.700 112.700 358.074  14.079  360.555  14.079  -0.01  0.03   0.02  0.02   -0.6553345     5.257684 
1 1 1 24  8  2  o 78.185  1.8563 69.166  322.900 322.900 59.798   4.1043  62.614   4.1043  0.04   -0.03  -0.00 0.01   -1.800659      3.712630 
1 1 1 24  8  3  o 87.288  2.4762 79.984  122.400 122.400 79.842   6.1087  72.922   6.1087  -0.15  0.24   0.03  0.07   3.963890       4.952383 
1 1 1 24  8  4  o 142.844 2.4122 138.305 93.600  93.600  215.426  9.7357  193.712  9.7357  -0.03  0.52   0.06  0.01   7.600739       4.824485 
1 1 1 24  8  5  o 33.238  4.4269 25.051  201.300 201.300 11.215   4.0088  11.740   4.0088  -0.02  -0.01  -0.01 -0.01  -0.7901993     8.853740 
1 1 1 24  8  6  o 74.163  2.3102 65.430  240.200 240.200 48.726   4.8201  61.850   4.8201  -0.48  -0.83  0.09  -0.16  -8.848206      4.620386 
1 1 1 24  8  7  o 153.586 2.2782 149.576 128.200 128.200 220.294  9.8789  252.842  9.8789  -0.38  0.48   0.01  0.05   -10.59595      4.556337 
1 1 1 24  8  8  o 236.712 2.6731 230.725 305.400 305.400 558.085  17.897  565.387  17.897  0.03   -0.04  0.01  0.02   -1.542313      5.346131 
1 1 1 24  8  9  o 214.519 2.7143 209.115 196.400 196.400 473.184  16.465  449.799  16.465  -0.33  -0.10  -0.06 -0.04  5.450500       5.428510 
1 1 1 24  8  10 o 125.737 2.2556 119.813 48.200  48.200  152.526  8.0176  164.362  8.0176  0.48   0.53   0.04  -0.35  -4.706490      4.511255 
1 1 1 24  8  11 o 63.483  2.7649 57.891  326.600 326.600 39.372   4.9633  41.472   4.9633  0.09   -0.06  -0.03 0.08   -1.653862      5.529757 
1 1 1 24  8  12 o 150.128 2.2816 146.362 73.200  73.200  223.301  9.6880  228.408  9.6880  0.08   0.27   0.35  -0.23  -1.700714      4.563296 
1 1 1 24  8  13 f 264.620 3.1563 257.936 246.700 246.700 701.544  23.623  704.789  23.623  -0.01  -0.03  0.04  -0.05  -0.6131592     6.312558 
1 1 1 24  8  14 o 134.774 2.1912 131.019 142.600 142.600 178.631  8.3517  185.456  8.3517  -0.07  0.05   -0.00 0.02   -2.531845      4.382402 
1 1 1 24  8  15 o 64.493  2.9652 57.624  35.600  35.600  49.490   5.3451  34.695   5.3451  0.46   0.33   -0.02 -0.04  11.46991       5.930477 
1 1 1 24  8  16 o 135.525 2.4900 131.548 252.200 252.200 183.738  9.5448  184.788  9.5448  -0.02  -0.05  0.23  -0.17  -0.3873444     4.980069 
1 1 1 24  8  17 o 144.650 2.4151 140.982 318.900 318.900 215.045  9.8789  204.832  9.8789  0.08   -0.07  -0.00 0.02   3.530228       4.830282 
1 1 1 24  8  18 o 49.272  3.7564 44.203  59.500  59.500  27.728   5.2019  21.428   5.2019  0.27   0.46   0.08  -0.15  6.392715       7.512707 
1 1 1 24  8  19 o 17.462  7.7031 5.4456  0.0000  0.0000  -1.4317  5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  8  20 o 145.556 3.4525 141.858 336.300 336.300 232.321  14.174  195.812  14.174  0.44   -0.19  -0.02 0.02   12.54121       6.904919 
1 1 1 24  8  21 o 146.548 3.3429 142.837 60.600  60.600  204.832  13.840  228.789  13.840  0.16   0.28   0.02  -0.03  -8.173950      6.685722 
1 1 1 24  8  22 o 33.247  9.4544 26.432  0.0000  0.0000  11.788   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  8  23 o 171.469 5.5943 167.126 0.0000  0.0000  298.132  19.185  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  8  24 o 115.645 5.1172 111.742 0.0000  0.0000  135.489  11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  8  25 o 26.540  10.676 20.257  0.0000  0.0000  4.0565   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  8  26 o 55.971  7.0344 51.887  0.0000  0.0000  32.261   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  8  27 o 116.896 5.3686 113.936 0.0000  0.0000  139.116  12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  8  28 o 27.000  10.726 15.578  0.0000  0.0000  5.0110   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  8  29 o 34.871  11.471 27.743  0.0000  0.0000  13.076   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  8  30 o 77.571  6.3369 73.721  0.0000  0.0000  62.089   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  8  31 o 81.173  5.7617 77.478  0.0000  0.0000  67.625   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  8  32 o 28.832  10.649 19.636  0.0000  0.0000  7.8745   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  9  0  o 169.072 2.5644 164.679 235.800 235.800 258.617  12.217  315.790  12.217  -0.96  -1.41  0.06  -0.16  -16.90804      5.128860 
1 1 1 24  9  1  o 197.492 2.4379 192.422 156.700 156.700 413.386  13.601  368.907  13.601  -1.01  0.43   -0.11 0.11   11.26093       4.875820 
1 1 1 24  9  2  o 184.076 3.3435 179.406 130.000 130.000 390.097  17.276  293.646  17.276  -0.80  0.95   0.01  0.05   26.19847       6.687053 
1 1 1 24  9  3  o 173.438 2.6948 169.032 172.200 172.200 301.664  13.220  301.521  13.220  -0.00  0.00   -0.07 0.02   0.4127502E-01  5.389622 
1 1 1 24  9  4  o 70.324  2.5958 65.040  203.900 203.900 53.021   5.1542  46.245   5.1542  -0.39  -0.17  -0.09 -0.10  4.818298       5.191696 
1 1 1 24  9  5  o 49.652  2.6891 44.842  234.200 234.200 23.098   3.7702  26.391   3.7702  -0.03  -0.04  0.00  -0.00  -3.316063      5.378271 
1 1 1 24  9  6  o 118.805 2.1446 114.725 56.000  56.000  140.691  7.2063  142.075  7.2063  0.01   0.01   0.00  -0.01  -0.5824814     4.289118 
1 1 1 24  9  7  o 146.787 2.2993 143.034 266.600 266.600 211.609  9.5448  220.199  9.5448  -0.01  -0.19  0.07  -0.01  -2.926117      4.598636 
1 1 1 24  9  8  o 67.553  2.3029 62.187  170.000 170.000 42.331   4.3906  49.251   4.3906  -0.40  0.07   -0.09 0.03   -5.121910      4.605784 
1 1 1 24  9  9  o 263.940 3.0510 257.272 348.000 348.000 673.148  22.764  725.836  22.764  0.46   -0.10  -0.04 0.02   -9.980988      6.101951 
1 1 1 24  9  10 o 142.435 3.0076 138.103 307.800 307.800 223.730  12.074  184.501  12.074  0.76   -0.97  0.04  0.15   13.77090       6.015191 
1 1 1 24  9  11 o 55.476  3.0023 48.873  64.800  64.800  26.773   4.6770  35.316   4.6770  0.19   0.41   0.04  -0.05  -7.699318      6.004540 
1 1 1 24  9  12 o 111.370 2.2295 106.644 70.400  70.400  106.997  6.9677  142.934  6.9677  0.28   0.80   0.03  -0.03  -16.13371      4.458902 
1 1 1 24  9  13 o 97.724  2.2101 92.862  177.100 177.100 94.780   6.1087  96.689   6.1087  -0.08  0.00   -0.10 0.01   -0.9767151     4.420263 
1 1 1 24  9  14 o 76.638  2.2457 73.061  121.500 121.500 59.273   4.8679  58.510   4.8679  -0.03  0.06   0.12  0.24   0.4981689      4.491460 
1 1 1 24  9  15 o 178.779 2.5488 174.144 208.300 208.300 312.879  12.885  328.771  12.885  -0.49  -0.26  -0.14 -0.22  -4.444611      5.097645 
1 1 1 24  9  16 o 120.646 2.4242 117.470 107.100 107.100 156.774  8.2563  135.727  8.2563  -0.33  1.07   0.22  0.15   8.722328       4.848491 
1 1 1 24  9  17 o 136.008 2.4937 132.575 139.300 139.300 183.881  9.5925  187.603  9.5925  -0.03  0.03   -0.00 0.02   -1.368484      4.987370 
1 1 1 24  9  18 o 48.327  3.8994 44.928  114.700 114.700 19.137   5.2496  28.539   5.2496  -0.08  0.17   0.01  0.01   -9.727058      7.798880 
1 1 1 24  9  19 o 90.200  3.3572 87.699  52.500  52.500  75.404   8.5426  89.005   8.5426  0.43   0.57   0.05  -0.19  -7.539566      6.714407 
1 1 1 24  9  20 f 28.960  8.9709 9.7878  0.0000  0.0000  8.6858   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  9  21 o 125.915 3.4455 122.701 198.200 198.200 177.772  12.217  143.506  12.217  -0.90  -0.30  -0.08 -0.06  13.60677       6.891094 
1 1 1 24  9  22 o 110.397 4.9498 107.603 0.0000  0.0000  123.319  10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  9  23 o 118.245 4.8029 115.250 0.0000  0.0000  141.406  11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  9  24 o 47.268  7.5220 43.521  0.0000  0.0000  23.051   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  9  25 o 82.182  5.9523 79.019  0.0000  0.0000  69.009   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  9  26 o 160.893 5.4281 156.818 0.0000  0.0000  263.866  17.467  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  9  27 o 52.836  7.9485 47.885  0.0000  0.0000  29.112   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  9  28 o 78.849  6.2947 75.428  0.0000  0.0000  63.950   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  9  29 o 23.606  10.379 10.006  0.0000  0.0000  -0.9068  9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  9  30 o 64.123  8.1124 58.817  0.0000  0.0000  43.286   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  10 0  o 163.734 2.2276 159.601 146.000 146.000 280.809  10.308  256.660  10.308  -0.34  0.23   -0.02 0.04   7.374252       4.455196 
1 1 1 24  10 1  o 76.309  2.2442 69.270  349.300 349.300 51.876   4.8201  65.191   4.8201  1.54   -0.29  -0.46 0.18   -8.724388      4.488454 
1 1 1 24  10 2  o 87.421  2.2005 81.786  350.900 350.900 75.404   5.4405  77.743   5.4405  0.09   -0.01  -0.06 0.02   -1.337486      4.401005 
1 1 1 24  10 3  o 72.971  2.4497 68.427  135.800 135.800 61.898   5.0110  45.481   5.0110  -1.09  1.06   -0.01 0.30   11.24905       4.899320 
1 1 1 24  10 4  o 188.737 2.5959 183.939 24.200  24.200  398.305  13.792  318.320  13.792  1.30   0.59   -0.05 -0.06  21.18964       5.191781 
1 1 1 24  10 5  o 56.002  2.8031 50.907  10.0000 10.0000 32.500   4.4383  30.448   4.4383  0.13   0.02   -0.09 -0.03  1.832184       5.606262 
1 1 1 24  10 6  o 60.697  2.8096 55.827  194.800 194.800 31.021   4.7724  43.429   4.7724  -1.26  -0.33  -0.26 -0.14  -10.22144      5.619245 
1 1 1 24  10 7  o 93.825  2.1276 90.358  135.000 135.000 80.988   5.6314  95.734   5.6314  -0.84  0.84   -0.00 0.34   -7.858643      4.255284 
1 1 1 24  10 8  o 72.398  2.3848 66.407  301.000 301.000 57.508   4.8679  47.820   4.8679  0.09   -0.15  0.01  0.01   6.690735       4.769629 
1 1 1 24  10 9  o 120.872 2.6723 116.889 259.600 259.600 158.205  9.1153  135.441  9.1153  -0.13  -0.69  0.09  -0.03  9.416748       5.344652 
1 1 1 24  10 10 o 126.814 2.2624 123.696 215.900 215.900 165.030  8.1131  157.490  8.1131  -0.32  -0.23  -0.09 -0.26  2.973000       4.524744 
1 1 1 24  10 11 o 68.066  2.3826 63.486  104.100 104.100 49.108   4.5815  43.906   4.5815  -0.06  0.23   0.05  0.03   3.821220       4.765131 
1 1 1 24  10 12 o 213.219 2.7866 207.810 28.300  28.300  442.259  16.799  471.132  16.799  0.36   0.19   -0.04 -0.06  -6.770737      5.573172 
1 1 1 24  10 13 o 150.814 2.3068 146.999 65.100  65.100  239.479  9.8312  217.097  9.8312  0.45   0.98   0.21  -0.25  7.420593       4.613631 
1 1 1 24  10 14 o 104.203 2.1217 101.560 86.100  86.100  111.627  6.2519  106.186  6.2519  0.01   0.14   0.04  -0.01  2.610558       4.243422 
1 1 1 24  10 15 o 49.048  3.4871 44.203  46.800  46.800  26.678   4.8201  21.953   4.8201  0.08   0.09   0.00  -0.01  4.816349       6.974132 
1 1 1 24  10 16 o 18.392  7.6413 9.9417  0.0000  0.0000  0.9068   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  10 17 o 57.844  3.0996 51.514  62.100  62.100  31.068   5.0588  36.461   5.0588  0.21   0.39   0.10  -0.15  -4.661541      6.199121 
1 1 1 24  10 18 o 72.083  3.6517 65.423  142.800 142.800 52.115   7.4450  52.974   7.4450  -0.01  0.01   -0.00 0.01   -0.5958710     7.303448 
1 1 1 24  10 19 o 60.216  5.5478 48.240  0.0000  0.0000  36.748   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  10 20 o 49.400  6.2795 45.951  0.0000  0.0000  24.864   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  10 21 o 138.901 4.7071 135.383 0.0000  0.0000  195.048  13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  10 22 o 45.694  8.7729 42.011  0.0000  0.0000  22.383   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  10 23 o 65.309  5.2979 61.202  0.0000  0.0000  43.381   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  10 24 f 37.165  9.8539 31.017  0.0000  0.0000  15.176   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  10 25 o 42.169  9.7503 38.070  0.0000  0.0000  19.615   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  10 26 o 84.720  6.0838 80.943  0.0000  0.0000  73.591   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  10 27 o 42.665  6.7674 29.845  0.0000  0.0000  18.851   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  10 28 o 31.563  10.643 8.9168  0.0000  0.0000  10.499   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  10 29 o 61.220  5.7687 57.214  0.0000  0.0000  38.513   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  11 0  o 83.016  2.2000 77.566  80.900  80.900  74.497   5.1542  63.855   5.1542  0.19   1.21   0.53  -0.17  6.409882       4.400029 
1 1 1 24  11 1  o 111.099 2.2050 108.227 119.600 119.600 131.050  6.9200  116.590  6.9200  -0.54  0.94   0.21  0.36   6.507904       4.410019 
1 1 1 24  11 2  o 74.332  2.5236 65.368  228.800 228.800 51.924   5.2974  59.035   5.2974  -0.38  -0.44  0.03  -0.25  -4.783188      5.047120 
1 1 1 24  11 3  o 81.667  2.2678 77.004  13.700  13.700  76.263   5.2019  58.080   5.2019  1.11   0.27   -0.14 -0.08  11.13231       4.535553 
1 1 1 24  11 4  o 44.060  4.0759 38.412  298.400 298.400 35.936   4.1997  8.3994   4.1997  1.08   -2.00  0.08  0.12   31.58857       8.151867 
1 1 1 24  11 5  o 93.832  2.1769 90.952  151.800 151.800 85.140   5.7746  91.439   5.7746  -0.53  0.28   -0.27 0.40   -3.356827      4.353753 
1 1 1 24  11 6  o 93.429  2.4244 89.776  264.700 264.700 93.778   6.3950  81.560   6.3950  -0.08  -0.92  0.32  -0.06  6.538307       4.848895 
1 1 1 24  11 7  o 76.336  2.5207 69.900  103.300 103.300 56.744   5.4405  60.228   5.4405  -0.01  0.05   0.01  0.00   -2.281937      5.041337 
1 1 1 24  11 8  o 158.912 2.3678 154.863 44.400  44.400  252.890  10.642  253.749  10.642  0.01   0.01   -0.00 -0.07  -0.2702789     4.735568 
1 1 1 24  11 9  o 106.441 2.1882 103.693 338.400 338.400 110.577  6.5859  116.685  6.5859  0.37   -0.15  -0.21 0.20   -2.869499      4.376329 
1 1 1 24  11 10 o 74.534  2.4904 70.098  320.100 320.100 54.883   5.2496  56.648   5.2496  0.03   -0.02  -0.00 0.02   -1.184563      4.980848 
1 1 1 24  11 11 o 80.794  2.2414 77.467  325.500 325.500 59.751   5.1065  71.491   5.1065  0.54   -0.37  -0.04 0.11   -7.265503      4.482775 
1 1 1 24  11 12 o 136.702 2.2342 133.229 97.800  97.800  189.751  8.6381  185.313  8.6381  -0.01  0.11   0.07  0.02   1.623367       4.468371 
1 1 1 24  11 13 o 140.956 2.3103 137.367 205.500 205.500 197.912  9.2107  201.014  9.2107  -0.06  -0.03  -0.03 -0.04  -1.100372      4.620677 
1 1 1 24  11 14 o 81.934  2.4095 78.470  98.000  98.000  67.816   5.5837  67.052   5.5837  -0.01  0.04   0.12  0.04   0.4659805      4.818930 
1 1 1 24  11 15 o 69.123  2.6442 64.072  156.100 156.100 39.802   5.1065  57.078   5.1065  -0.93  0.41   -0.08 0.09   -12.49673      5.288314 
1 1 1 24  11 16 o 124.142 2.9089 121.002 243.700 243.700 152.812  10.213  157.680  10.213  -0.02  -0.04  0.01  -0.01  -1.960587      5.817771 
1 1 1 24  11 17 o 66.294  3.6181 63.116  274.300 274.300 55.837   6.6336  34.361   6.6336  0.10   -1.33  0.14  0.02   16.19730       7.236137 
1 1 1 24  11 18 o 127.171 2.8880 123.910 305.400 305.400 178.011  10.356  148.756  10.356  0.50   -0.70  0.03  0.09   11.50217       5.775994 
1 1 1 24  11 19 o 95.518  2.8095 93.150  225.700 225.700 94.541   7.5881  89.387   7.5881  -0.17  -0.17  0.00  -0.12  2.698021       5.619050 
1 1 1 24  11 20 o 80.698  4.9677 77.821  0.0000  0.0000  66.002   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  11 21 o 82.839  5.2425 80.501  0.0000  0.0000  69.773   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  11 22 o 38.079  9.4863 29.363  0.0000  0.0000  15.892   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  11 23 o 49.520  7.3725 45.465  0.0000  0.0000  25.437   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  11 24 o 26.176  10.397 14.618  0.0000  0.0000  4.6292   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  11 25 o 53.258  7.4376 49.715  0.0000  0.0000  29.541   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  11 26 o 57.245  7.5864 47.436  0.0000  0.0000  34.266   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  11 27 o 33.899  11.111 26.861  0.0000  0.0000  12.504   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  12 0  o 52.159  2.9127 45.078  40.300  40.300  28.253   4.2952  26.439   4.2952  0.13   0.11   -0.03 -0.19  1.738464       5.825330 
1 1 1 24  12 1  o 80.971  2.3230 77.643  278.300 278.300 58.939   5.2974  72.970   5.2974  0.05   -0.35  0.03  0.01   -8.664146      4.646030 
1 1 1 24  12 2  o 67.120  2.5139 62.031  295.400 295.400 45.338   4.7724  45.099   4.7724  0.01   -0.03  0.33  0.40   0.1777573      5.027735 
1 1 1 24  12 3  o 56.199  2.8586 47.180  83.900  83.900  29.350   4.5338  34.218   4.5338  0.02   0.17   0.03  -0.01  -4.330910      5.717226 
1 1 1 24  12 4  o 68.062  2.7188 63.736  109.100 109.100 40.804   5.2019  52.640   5.2019  -0.50  1.45   0.43  0.34   -8.694675      5.437541 
1 1 1 24  12 5  o 63.646  2.7600 53.077  281.500 281.500 42.856   4.9633  38.609   4.9633  0.04   -0.20  0.06  0.03   3.336761       5.519902 
1 1 1 24  12 6  o 152.162 2.5395 148.308 264.700 264.700 229.410  10.929  235.661  10.929  -0.00  -0.01  0.00  -0.00  -2.054352      5.079040 
1 1 1 24  12 7  o 23.910  5.7504 10.036  0.0000  0.0000  6.0132   2.7203  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  12 8  o 33.669  3.8801 15.800  309.900 309.900 9.9743   3.5793  13.410   3.5793  0.39   -0.46  0.05  0.29   -5.588617      7.760120 
1 1 1 24  12 9  o 124.734 2.5053 121.148 329.800 329.800 148.040  8.8290  164.791  8.8290  0.55   -0.32  -0.07 0.13   -6.714760      5.010504 
1 1 1 24  12 10 o 72.471  2.4461 68.370  318.600 318.600 50.683   5.0110  54.883   5.0110  0.29   -0.26  -0.04 0.29   -2.897530      4.892270 
1 1 1 24  12 11 o 94.041  2.1777 90.019  67.200  67.200  96.975   5.7746  80.940   5.7746  0.30   0.72   0.09  -0.09  8.525703       4.355425 
1 1 1 24  12 12 o 137.111 2.2523 133.634 172.100 172.100 185.122  8.7335  192.519  8.7335  -0.09  0.01   -0.02 0.00   -2.697525      4.504678 
1 1 1 24  12 13 o 34.072  4.0619 23.719  0.0000  0.0000  11.692   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  12 14 o 100.658 2.3807 98.055  145.200 145.200 88.242   6.7291  116.399  6.7291  -1.29  0.90   -0.06 0.16   -13.98663      4.761479 
1 1 1 24  12 15 o 254.240 4.2048 247.800 0.0000  0.0000  652.006  21.380  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  12 16 o 175.512 3.0669 171.060 266.000 266.000 315.027  15.224  306.818  15.224  -0.01  -0.11  0.04  -0.01  2.338455       6.133879 
1 1 1 24  12 17 o 63.101  3.2900 58.741  0.0000  0.0000  40.041   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  12 18 o 70.401  4.1351 66.051  0.0000  0.0000  50.063   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  12 19 o 70.655  5.1334 64.542  0.0000  0.0000  50.731   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  12 20 o 31.456  9.3850 25.748  0.0000  0.0000  10.642   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  12 21 o 94.961  4.8498 92.443  0.0000  0.0000  91.630   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  12 22 o 123.069 4.7309 119.952 0.0000  0.0000  153.767  11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  12 23 o 29.630  10.087 19.590  0.0000  0.0000  9.0199   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  12 24 o 80.425  5.1625 77.422  0.0000  0.0000  66.050   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  12 25 f 52.934  8.1141 49.473  0.0000  0.0000  29.493   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  12 26 o 48.330  7.7516 41.117  0.0000  0.0000  24.578   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  13 0  o 82.717  2.4029 79.322  349.400 349.400 87.096   5.4883  52.496   5.4883  3.00   -0.56  -0.32 0.12   20.91471       4.805818 
1 1 1 24  13 1  o 121.960 2.1622 117.574 246.300 246.300 159.876  7.4450  139.020  7.4450  -0.21  -0.48  0.04  -0.04  8.550117       4.324453 
1 1 1 24  13 2  o 64.104  2.5063 60.912  314.000 314.000 44.574   4.5338  38.132   4.5338  0.39   -0.41  0.01  0.21   5.025234       5.012589 
1 1 1 24  13 3  o 132.104 2.2497 128.771 310.500 310.500 183.213  8.3994  167.368  8.3994  0.26   -0.30  0.01  0.07   5.996948       4.499414 
1 1 1 24  13 4  o 106.001 2.4676 102.443 38.600  38.600  98.502   7.3495  128.282  7.3495  1.05   0.84   -0.03 -0.15  -14.04701      4.935114 
1 1 1 24  13 5  o 78.332  2.4130 75.181  59.400  59.400  63.139   5.3451  60.180   5.3451  0.04   0.07   0.01  -0.03  1.888687       4.826099 
1 1 1 24  13 6  o 46.205  3.3381 39.378  160.300 160.300 26.105   4.2952  17.419   4.2952  -1.23  0.44   -0.32 0.26   9.399265       6.676231 
1 1 1 24  13 7  o 96.946  2.5426 93.324  113.000 113.000 98.359   6.9677  90.723   6.9677  -0.21  0.49   0.21  0.22   3.938187       5.085258 
1 1 1 24  13 8  o 84.034  2.2389 81.294  127.300 127.300 78.888   5.2974  63.378   5.2974  -0.89  1.16   0.09  0.31   9.228638       4.477726 
1 1 1 24  13 9  o 118.166 2.2873 115.132 288.700 288.700 132.673  7.6359  148.088  7.6359  0.19   -0.57  0.09  0.07   -6.522545      4.574526 
1 1 1 24  13 10 o 91.849  2.2769 89.383  352.600 352.600 97.214   5.8701  73.161   5.8701  1.74   -0.23  -0.23 0.06   13.09373       4.553708 
1 1 1 24  13 11 o 75.391  2.6049 71.286  320.600 320.600 62.709   5.5360  51.972   5.5360  0.65   -0.54  -0.04 0.20   7.121529       5.209756 
1 1 1 24  13 12 o 91.643  2.4331 88.627  144.700 144.700 79.890   6.2996  89.196   6.2996  -0.79  0.55   -0.17 0.47   -5.077415      4.866274 
1 1 1 24  13 13 f 55.335  2.9074 51.693  125.700 125.700 27.919   4.5338  33.980   4.5338  -0.41  0.58   0.09  0.26   -5.476597      5.814893 
1 1 1 24  13 14 o 51.199  3.5421 47.436  0.0000  0.0000  26.391   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  13 15 o 46.485  3.9526 39.868  0.0000  0.0000  21.810   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  13 16 o 75.733  3.0821 71.010  152.100 152.100 70.870   6.4905  46.436   6.4905  -1.28  0.68   -0.08 0.12   16.13226       6.164294 
1 1 1 24  13 17 o 107.260 3.3593 104.546 0.0000  0.0000  115.874  7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  13 18 o 51.793  3.9161 47.892  0.0000  0.0000  27.107   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  13 19 o 112.315 3.5693 109.473 0.0000  0.0000  127.232  8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  13 20 o 14.836  6.9902 4.5925  0.0000  0.0000  -5.7746  5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  13 21 o 51.979  7.1615 43.952  0.0000  0.0000  28.109   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  13 22 o 27.837  9.3542 23.198  0.0000  0.0000  7.9699   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  13 23 o 80.653  5.3847 77.684  0.0000  0.0000  66.575   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  14 0  o 43.405  4.2331 37.282  0.0000  0.0000  18.994   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  14 1  o 31.541  5.7345 26.884  0.0000  0.0000  10.404   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  14 2  o 119.424 2.3785 116.268 56.000  56.000  123.271  7.9699  164.982  7.9699  1.45   2.15   0.11  -0.28  -17.46330      4.756988 
1 1 1 24  14 3  o 58.956  2.6965 55.161  139.900 139.900 37.797   4.4861  32.309   4.4861  -0.56  0.47   -0.06 0.37   4.654510       5.393054 
1 1 1 24  14 4  f 94.185  2.2794 91.839  23.100  23.100  83.040   6.0610  95.496   6.0610  0.86   0.37   -0.18 -0.19  -6.612511      4.558765 
1 1 1 24  14 5  o 90.908  2.3800 87.902  120.600 120.600 88.910   6.1087  77.504   6.1087  -0.33  0.56   0.07  0.13   6.273407       4.759990 
1 1 1 24  14 6  o 80.692  2.4055 76.905  96.600  96.600  67.434   5.4883  63.568   5.4883  -0.03  0.22   0.11  0.03   2.395325       4.810995 
1 1 1 24  14 7  o 91.558  2.2411 88.311  159.400 159.400 74.831   5.7746  94.207   5.7746  -0.68  0.26   -0.05 0.04   -10.58126      4.482168 
1 1 1 24  14 8  o 109.331 2.3156 106.297 219.900 219.900 116.924  7.1586  123.462  7.1586  -0.25  -0.21  -0.03 -0.15  -2.990105      4.631203 
1 1 1 24  14 9  o 42.857  3.2293 36.276  0.0000  0.0000  18.469   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  14 10 o 83.989  2.4218 80.982  146.500 146.500 63.425   5.7269  79.031   5.7269  -0.72  0.48   -0.05 0.11   -9.290390      4.843685 
1 1 1 24  14 11 o 66.017  2.3540 63.382  126.200 126.200 41.520   4.3906  46.292   4.3906  -0.22  0.30   0.04  0.13   -3.614540      4.708083 
1 1 1 24  14 12 o 44.431  4.1354 40.107  0.0000  0.0000  19.949   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  14 13 o 93.527  2.7815 91.158  143.700 143.700 93.205   7.3495  83.565   7.3495  -0.07  0.05   -0.00 0.00   5.153763       5.562924 
1 1 1 24  14 14 o 110.160 3.2708 106.688 0.0000  0.0000  122.221  7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  14 15 o 103.101 3.1014 99.680  0.0000  0.0000  106.997  6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  14 16 o 58.933  3.5631 55.513  0.0000  0.0000  35.029   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  14 17 o 99.100  3.4192 96.590  0.0000  0.0000  99.027   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  14 18 o 73.814  3.3943 71.117  0.0000  0.0000  54.978   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  14 19 o 31.821  6.5958 21.487  0.0000  0.0000  10.833   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  14 20 f 36.725  6.1077 26.207  0.0000  0.0000  13.888   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  14 21 o 60.228  3.9223 53.481  0.0000  0.0000  36.748   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  15 0  o 69.738  2.5651 65.074  271.500 271.500 48.010   5.0588  50.015   5.0588  0.00   -0.00  0.00  0.00   -1.437103      5.130134 
1 1 1 24  15 1  o 15.171  6.6751 5.4586  0.0000  0.0000  -0.9068  3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  15 2  o 16.933  6.8361 1.4322  0.0000  0.0000  1.3840   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  15 3  o 59.478  2.8417 56.045  267.500 267.500 44.765   4.6770  27.680   4.6770  -0.02  -0.53  0.02  -0.00  14.36253       5.683409 
1 1 1 24  15 4  o 43.784  4.1965 39.539  0.0000  0.0000  19.376   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  15 5  f 49.086  3.2085 43.447  173.700 173.700 17.467   4.2952  32.452   4.2952  -1.92  0.21   -0.29 0.06   -15.26453      6.416933 
1 1 1 24  15 6  o 51.961  3.0397 48.115  286.100 286.100 21.810   4.3906  33.407   4.3906  0.12   -0.41  0.02  0.01   -11.15923      6.079349 
1 1 1 24  15 7  o 80.723  2.3547 77.994  10.600  10.600  73.972   5.3451  57.746   5.3451  1.13   0.21   -0.17 -0.06  10.05059       4.709468 
1 1 1 24  15 8  f 94.037  2.2493 91.221  251.300 251.300 81.417   5.9655  96.928   5.9655  -0.16  -0.49  0.04  -0.03  -8.246895      4.498683 
1 1 1 24  15 9  o 58.417  2.4840 54.157  41.100  41.100  34.266   4.1043  34.552   4.1043  0.00   0.00   -0.00 -0.01  -0.2450905     4.968039 
1 1 1 24  15 10 o 65.722  2.4391 57.322  142.000 142.000 43.047   4.5338  44.049   4.5338  -0.03  0.02   -0.01 0.03   -0.7624664     4.878170 
1 1 1 24  15 11 o 82.040  3.3449 78.992  0.0000  0.0000  67.816   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  15 12 o 95.064  2.8364 92.658  0.0000  0.0000  90.867   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  15 13 o 96.422  3.2667 92.915  0.0000  0.0000  93.682   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  15 14 o 101.206 3.5367 97.157  0.0000  0.0000  103.418  7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  15 15 o 45.220  4.3798 41.837  0.0000  0.0000  20.760   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  15 16 o 40.715  4.9230 32.716  0.0000  0.0000  16.894   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  15 17 o 80.857  3.5709 77.506  0.0000  0.0000  66.050   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  15 18 o 23.450  7.6819 15.238  0.0000  0.0000  5.6314   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  16 0  f 18.942  7.6028 5.9351  0.0000  0.0000  1.9567   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  16 1  o 19.818  7.2249 6.2571  0.0000  0.0000  3.3884   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  16 2  o 76.886  2.7897 73.265  71.400  71.400  56.792   6.0610  62.757   6.0610  0.17   0.50   0.23  -0.18  -3.879433      5.579453 
1 1 1 24  16 3  o 74.331  3.6276 70.708  0.0000  0.0000  55.742   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  16 4  o 69.120  3.4177 64.534  0.0000  0.0000  48.154   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  16 5  o 81.093  2.6061 78.149  61.000  61.000  71.252   5.9655  61.660   5.9655  0.36   0.65   0.12  -0.20  5.914528       5.212140 
1 1 1 24  16 6  o 106.760 2.2223 103.785 262.000 262.000 102.798  6.6814  127.376  6.6814  -0.22  -1.57  0.23  -0.07  -11.51086      4.444651 
1 1 1 24  16 7  o 50.109  3.5715 45.941  0.0000  0.0000  25.341   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  16 8  o 79.802  3.2294 76.273  0.0000  0.0000  64.189   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  16 9  o 35.628  4.8892 28.672  0.0000  0.0000  12.933   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  16 10 o 74.600  3.8704 71.358  0.0000  0.0000  56.314   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  16 11 o 30.883  6.0094 20.024  0.0000  0.0000  10.118   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  16 12 o 90.805  3.4425 87.582  0.0000  0.0000  83.231   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  16 13 o 37.826  4.6052 31.500  0.0000  0.0000  14.556   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  16 14 o 26.630  9.1668 15.626  0.0000  0.0000  7.1586   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  17 0  o 43.327  4.6262 38.964  0.0000  0.0000  19.090   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  17 1  o 73.658  2.4284 70.584  146.200 146.200 67.673   4.9633  43.190   4.9633  -2.55  1.71   -0.18 0.44   16.61899       4.856734 
1 1 1 24  17 2  o 43.225  3.3675 35.504  0.0000  0.0000  18.851   2.9112  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  17 3  o 78.509  3.4953 74.189  0.0000  0.0000  62.232   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  17 4  o 22.344  7.5931 17.047  0.0000  0.0000  4.9156   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  17 5  o 48.228  4.7004 41.587  0.0000  0.0000  23.671   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  17 6  o 52.191  4.2063 47.582  0.0000  0.0000  27.632   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  17 7  o 48.972  3.6057 43.954  0.0000  0.0000  24.244   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 24  17 8  o 67.408  5.2745 55.401  0.0000  0.0000  46.531   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  0  0  o 156.584 3.3713 156.584 0.0000  0.0000  245.731  10.547  245.731  10.547  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  1  o 99.606  3.2175 94.205  0.0000  0.0000  99.600   6.3950  99.600   6.3950  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  2  o 172.580 3.7232 172.580 0.0000  0.0000  298.562  12.838  298.562  12.838  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  3  f 172.178 3.7320 172.178 0.0000  0.0000  297.178  12.838  297.178  12.838  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  4  o 49.774  6.4023 44.964  0.0000  0.0000  26.057   6.2041  26.057   6.2041  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  5  o 150.575 4.6530 150.575 0.0000  0.0000  227.739  13.983  227.739  13.983  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  6  o 209.511 4.9834 209.511 0.0000  0.0000  440.493  20.855  440.493  20.855  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  7  o 146.552 4.9787 146.552 0.0000  0.0000  215.904  14.556  215.904  14.556  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  8  o 158.663 5.3675 158.661 0.0000  0.0000  253.128  16.990  253.128  16.990  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  9  o 71.688  5.4893 50.775  0.0000  0.0000  52.401   7.7790  52.401   7.7790  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  10 o 284.592 7.8360 284.592 0.0000  0.0000  815.414  44.527  815.414  44.527  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  11 o 350.175 8.0572 350.175 0.0000  0.0000  1234.00  56.362  1234.00  56.362  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  12 o 241.620 6.5088 241.620 0.0000  0.0000  586.958  31.402  586.958  31.402  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  13 o 94.278  4.4762 94.275  0.0000  0.0000  89.626   8.3994  89.626   8.3994  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  14 o 120.873 4.7539 120.569 0.0000  0.0000  147.038  11.454  147.038  11.454  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  15 o 148.559 4.8299 148.559 0.0000  0.0000  221.822  14.317  221.822  14.317  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  16 o 231.335 6.5928 231.335 0.0000  0.0000  538.566  30.448  538.566  30.448  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  17 o 63.168  6.6671 61.731  0.0000  0.0000  41.377   8.2563  41.377   8.2563  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  18 o 51.729  7.5769 48.648  0.0000  0.0000  27.966   7.5404  27.966   7.5404  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  19 o 141.023 5.0907 141.023 0.0000  0.0000  200.202  14.317  200.202  14.317  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  20 o 154.208 5.3058 154.208 0.0000  0.0000  239.432  16.322  239.432  16.322  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  21 o 90.453  4.8035 90.278  0.0000  0.0000  82.754   8.6381  82.754   8.6381  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  22 o 79.548  6.6906 79.545  0.0000  0.0000  65.000   10.499  65.000   10.499  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  23 o 65.759  6.1606 65.755  0.0000  0.0000  44.622   7.9699  44.622   7.9699  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  24 f 30.249  13.594 4.1194  0.0000  0.0000  13.601   8.7335  13.601   8.7335  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  25 f 28.348  14.974 26.305  0.0000  0.0000  12.313   11.215  12.313   11.215  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  26 o 84.167  5.9862 84.166  0.0000  0.0000  72.445   9.9743  72.445   9.9743  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  27 o 53.830  14.247 53.778  0.0000  0.0000  35.411   13.220  35.411   13.220  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  28 o 29.463  16.998 22.825  0.0000  0.0000  12.647   15.844  12.647   15.844  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  29 o 74.897  15.347 74.844  0.0000  0.0000  65.573   20.330  65.573   20.330  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 25  0  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  0  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  0  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  0  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  0  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  1  0  o 122.181 1.5193 118.955 209.600 209.600 146.322  5.2496  152.478  5.2496  -0.54  -0.31  -0.33 -0.55  -2.519379      3.038651 
1 1 1 25  1  1  o 181.123 2.0309 175.488 282.800 282.800 330.346  10.404  326.576  10.404  0.01   -0.02  0.01  0.00   1.040787       4.061728 
1 1 1 25  1  2  o 94.607  1.6230 83.920  57.300  57.300  88.624   4.3429  90.533   4.3429  0.06   0.10   0.06  -0.13  -1.008888      3.246073 
1 1 1 25  1  3  o 86.600  1.9848 82.261  112.700 112.700 55.837   4.7247  97.166   4.7247  -2.46  5.90   0.62  0.63   -23.86214      3.969606 
1 1 1 25  1  4  o 92.574  2.0830 88.950  218.200 218.200 101.318  5.3928  71.586   5.3928  -3.35  -2.64  -0.21 -0.87  16.05856       4.165996 
1 1 1 25  1  5  o 85.159  2.3893 80.198  312.900 312.900 86.906   5.6792  59.655   5.6792  2.96   -3.19  0.08  1.04   15.99966       4.778526 
1 1 1 25  1  6  o 41.263  3.3964 33.246  20.100  20.100  14.079   3.9134  20.378   3.9134  0.41   0.15   -0.05 -0.04  -7.633396      6.792882 
1 1 1 25  1  7  o 210.198 2.9460 204.834 0.3000  0.3000  444.502  17.515  441.400  17.515  0.06   0.00   -0.10 -0.00  0.7378845      5.891998 
1 1 1 25  1  8  o 197.234 2.7632 192.270 264.100 264.100 387.854  15.415  391.910  15.415  -0.01  -0.12  0.21  -0.04  -1.028366      5.526475 
1 1 1 25  1  9  o 126.108 2.6390 121.960 312.700 312.700 139.450  9.3539  180.588  9.3539  2.21   -2.39  0.05  0.61   -16.31068      5.277914 
1 1 1 25  1  10 o 63.209  2.6697 51.324  274.100 274.100 39.372   4.7724  40.709   4.7724  0.01   -0.14  0.26  0.04   -1.057030      5.339341 
1 1 1 25  1  11 o 331.275 4.2404 322.946 139.900 139.900 1149.58  39.706  1057.85  39.706  -1.21  1.02   -0.06 0.34   13.84433       8.480894 
1 1 1 25  1  12 o 195.208 2.7227 190.284 4.5000  4.5000  382.604  15.033  381.268  15.033  0.01   0.00   -0.03 -0.00  0.3422699      5.445487 
1 1 1 25  1  13 o 46.516  3.7390 34.474  357.500 357.500 27.060   4.8201  16.990   4.8201  0.44   -0.02  -0.04 0.00   10.82401       7.477916 
1 1 1 25  1  14 o 68.694  2.6526 35.027  134.800 134.800 40.184   5.1065  54.978   5.1065  -1.37  1.38   0.00  0.50   -10.76841      5.305114 
1 1 1 25  1  15 o 138.451 2.4551 134.778 317.500 317.500 219.626  9.5448  166.366  9.5448  1.95   -1.78  -0.03 0.31   19.23421       4.910221 
1 1 1 25  1  16 o 138.990 2.5277 134.640 115.400 115.400 170.232  9.8789  218.529  9.8789  -1.05  2.20   0.21  0.25   -17.37422      5.055414 
1 1 1 25  1  17 o 82.306  2.5449 72.693  225.200 225.200 78.936   5.8701  57.698   5.8701  -0.84  -0.85  0.00  -0.14  12.90134       5.089799 
1 1 1 25  1  18 o 57.295  3.7216 46.392  17.500  17.500  30.162   6.0132  35.984   6.0132  0.19   0.06   -0.03 -0.02  -5.081047      7.443212 
1 1 1 25  1  19 o 169.497 2.6729 165.318 166.800 166.800 308.823  12.790  268.257  12.790  -1.39  0.33   -0.22 0.11   11.96642       5.345720 
1 1 1 25  1  20 o 94.208  2.5747 85.895  307.900 307.900 78.840   6.8245  99.839   6.8245  0.80   -1.03  0.06  0.22   -11.14484      5.149352 
1 1 1 25  1  21 f 21.057  8.6866 7.0094  0.0000  0.0000  1.4317   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  1  22 o 47.526  5.9246 38.909  0.0000  0.0000  22.812   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  1  23 o 30.722  9.5992 22.761  0.0000  0.0000  9.6880   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  1  24 o 38.974  6.4287 33.670  0.0000  0.0000  15.415   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  1  25 o 94.372  2.6295 91.834  319.500 319.500 92.728   7.0154  86.428   7.0154  0.24   -0.20  -0.02 0.15   3.337646       5.258994 
1 1 1 25  1  26 o 67.119  5.4394 61.086  0.0000  0.0000  45.624   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  1  27 o 105.416 4.4141 102.745 0.0000  0.0000  112.152  9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  1  28 o 21.344  9.9284 7.2756  0.0000  0.0000  -8.2085  10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  1  29 o 116.702 10.735 113.748 0.0000  0.0000  145.368  25.055  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  1  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  1  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  1  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  1  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  1  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  2  0  o 149.496 1.8218 144.722 272.300 272.300 242.486  7.6836  205.691  7.6836  0.08   -1.93  0.29  0.02   12.30646       3.643542 
1 1 1 25  2  1  o 123.025 1.5523 118.061 41.300  41.300  161.451  5.3928  141.788  5.3928  0.71   0.62   -0.02 -0.15  7.991196       3.104525 
1 1 1 25  2  2  o 184.744 2.3975 179.928 81.800  81.800  317.842  12.504  366.807  12.504  0.31   2.16   0.37  -0.11  -13.25208      4.795029 
1 1 1 25  2  3  o 273.091 3.0465 266.164 227.800 227.800 733.233  23.528  762.583  23.528  -0.22  -0.24  0.01  -0.06  -5.373718      6.092927 
1 1 1 25  2  4  o 166.772 2.1469 162.123 248.600 248.600 292.740  10.118  264.630  10.118  -0.36  -0.92  0.13  -0.12  8.427521       4.293887 
1 1 1 25  2  5  o 167.421 2.2475 163.212 251.900 251.900 282.002  10.642  279.424  10.642  -0.01  -0.04  0.04  -0.03  0.7696533      4.494921 
1 1 1 25  2  6  o 100.826 2.3022 95.944  296.300 296.300 80.320   6.4428  125.848  6.4428  1.34   -2.71  0.15  0.19   -22.57796      4.604361 
1 1 1 25  2  7  o 95.828  2.5067 88.875  358.900 358.900 84.567   6.7768  99.743   6.7768  0.66   -0.01  -0.10 0.00   -7.918449      5.013359 
1 1 1 25  2  8  o 214.639 2.8973 208.691 95.200  95.200  491.797  17.562  432.810  17.562  -0.26  2.85   0.71  0.13   13.74095       5.794671 
1 1 1 25  2  9  o 122.101 2.3916 116.479 298.900 298.900 144.604  8.2563  154.149  8.2563  0.17   -0.30  0.06  0.09   -3.908562      4.783161 
1 1 1 25  2  10 o 166.488 2.5340 162.265 209.200 209.200 272.266  11.931  283.195  11.931  -0.29  -0.16  -0.08 -0.13  -3.282166      5.068084 
1 1 1 25  2  11 o 95.542  2.1371 86.663  344.400 344.400 92.967   5.7746  89.864   5.7746  0.14   -0.04  -0.09 0.06   1.623390       4.274236 
1 1 1 25  2  12 o 124.421 2.2282 121.509 306.300 306.300 166.223  7.8267  144.270  7.8267  1.30   -1.77  0.25  0.79   8.822075       4.456468 
1 1 1 25  2  13 o 63.307  2.8116 57.824  306.800 306.800 44.765   5.0110  35.841   5.0110  0.53   -0.71  0.07  0.25   7.048489       5.623131 
1 1 1 25  2  14 o 159.295 2.9167 154.340 270.200 270.200 269.689  13.124  239.623  13.124  0.00   -0.86  0.16  0.00   9.437256       5.833440 
1 1 1 25  2  15 o 98.665  2.2939 91.482  224.200 224.200 102.702  6.3950  92.489   6.3950  -0.21  -0.21  -0.00 -0.05  5.175568       4.587882 
1 1 1 25  2  16 o 338.739 4.0658 330.108 156.700 156.700 1186.90  38.943  1122.18  38.943  -0.83  0.36   -0.16 0.17   9.552185       8.131626 
1 1 1 25  2  17 o 98.582  2.6534 92.346  152.600 152.600 99.505   7.3972  95.400   7.3972  -0.18  0.09   -0.10 0.14   2.081657       5.306763 
1 1 1 25  2  18 o 76.608  2.3360 70.912  335.400 335.400 56.505   5.0588  61.182   5.0588  0.37   -0.17  -0.19 0.21   -3.052521      4.672092 
1 1 1 25  2  19 o 147.169 2.7787 143.411 89.200  89.200  231.271  11.549  203.829  11.549  0.01   0.54   0.06  -0.00  9.323044       5.557432 
1 1 1 25  2  20 o 156.090 2.6917 152.144 131.000 131.000 243.679  11.883  245.350  11.883  -0.02  0.02   0.00  0.03   -0.5350647     5.383307 
1 1 1 25  2  21 o 54.554  3.8043 47.223  29.600  29.600  30.114   5.8701  29.875   5.8701  0.01   0.01   -0.07 -0.13  0.2187004      7.608588 
1 1 1 25  2  22 f 60.486  3.1927 55.751  171.200 171.200 28.539   5.3451  46.101   5.3451  -1.35  0.21   -0.17 0.06   -14.51781      6.385452 
1 1 1 25  2  23 o 205.865 3.1884 200.642 12.000  12.000  430.137  18.565  423.217  18.565  0.10   0.02   -0.07 -0.03  1.680710       6.376764 
1 1 1 25  2  24 o 25.534  7.6892 14.953  0.0000  0.0000  6.7291   4.2474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  2  25 o 89.208  5.0555 86.289  0.0000  0.0000  80.415   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  2  26 o 26.229  10.403 20.137  0.0000  0.0000  4.2952   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  2  27 o 66.068  6.0316 63.024  0.0000  0.0000  44.431   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  2  28 o 133.401 8.6396 130.023 0.0000  0.0000  184.597  23.051  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  2  29 o 67.124  11.020 63.969  0.0000  0.0000  48.344   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  2  30 o 141.875 11.151 138.283 0.0000  0.0000  217.097  31.641  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  2  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  2  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  2  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  2  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  3  0  o 265.327 2.5633 258.623 180.700 180.700 690.138  19.233  720.729  19.233  -1.09  -0.01  -0.53 -0.01  -5.764832      5.126526 
1 1 1 25  3  1  o 65.441  1.6284 53.489  39.900  39.900  39.468   3.0066  46.388   3.0066  0.13   0.11   -0.00 -0.01  -5.287235      3.256716 
1 1 1 25  3  2  o 160.344 2.1790 156.279 308.400 308.400 249.788  9.8789  265.250  9.8789  0.17   -0.21  0.01  0.04   -4.821686      4.358000 
1 1 1 25  3  3  o 137.021 2.1555 132.333 63.800  63.800  183.404  8.3517  192.662  8.3517  0.16   0.33   0.09  -0.12  -3.378479      4.310930 
1 1 1 25  3  4  o 237.686 2.8681 231.891 333.500 333.500 560.328  19.281  572.307  19.281  0.41   -0.20  -0.33 0.44   -2.519867      5.736134 
1 1 1 25  3  5  o 104.832 2.1897 99.279  133.900 133.900 106.807  6.4905  113.345  6.4905  -0.16  0.17   0.00  0.08   -3.118416      4.379366 
1 1 1 25  3  6  o 157.119 2.5024 152.912 277.600 277.600 243.679  11.120  250.981  11.120  0.05   -0.36  0.34  0.09   -2.323639      5.004776 
1 1 1 25  3  7  o 306.483 3.9044 298.714 189.900 189.900 918.402  33.836  968.990  33.836  -0.48  -0.08  -0.08 -0.03  -8.252869      7.808720 
1 1 1 25  3  8  o 138.511 2.1496 134.783 29.500  29.500  208.459  8.3994  176.436  8.3994  1.90   1.07   -0.24 -0.40  11.55965       4.299170 
1 1 1 25  3  9  o 280.202 3.3247 273.109 18.700  18.700  769.360  26.344  806.203  26.344  0.06   0.02   -0.00 -0.00  -6.574371      6.649377 
1 1 1 25  3  10 o 93.170  2.5801 47.587  312.200 312.200 101.986  6.7291  73.161   6.7291  1.15   -1.27  0.02  0.18   15.46929       5.160148 
1 1 1 25  3  11 f 176.184 2.7680 171.653 200.100 200.100 316.077  13.792  306.293  13.792  -0.21  -0.08  -0.08 -0.06  2.776489       5.535972 
1 1 1 25  3  12 o 157.492 2.4908 153.318 247.100 247.100 267.446  11.072  230.316  11.072  -0.76  -1.79  0.28  -0.28  11.78766       4.981536 
1 1 1 25  3  13 o 184.951 2.9025 180.269 136.600 136.600 355.544  15.176  330.632  15.176  -0.13  0.12   -0.00 0.01   6.734741       5.805088 
1 1 1 25  3  14 o 136.244 2.4587 130.731 218.100 218.100 202.064  9.4494  170.614  9.4494  -1.09  -0.85  -0.06 -0.23  11.54189       4.917459 
1 1 1 25  3  15 o 243.272 3.2133 237.138 91.700  91.700  618.504  22.096  570.064  22.096  -0.02  0.53   0.06  0.00   9.955902       6.426632 
1 1 1 25  3  16 o 120.790 2.4586 116.106 173.600 173.600 147.229  8.3994  145.224  8.3994  -0.03  0.00   -0.03 0.01   0.8297195      4.917144 
1 1 1 25  3  17 o 249.273 3.9125 242.967 113.100 113.100 629.481  27.585  620.890  27.585  -0.03  0.06   0.03  0.03   1.723053       7.824958 
1 1 1 25  3  18 o 126.190 2.5914 123.012 42.300  42.300  176.913  9.2107  143.363  9.2107  0.82   0.75   -0.01 -0.12  13.29348       5.182788 
1 1 1 25  3  19 o 137.329 2.4452 133.835 219.300 219.300 186.601  9.4971  191.660  9.4971  -0.07  -0.05  -0.01 -0.03  -1.841827      4.890397 
1 1 1 25  3  20 o 208.152 3.0895 202.923 215.100 215.100 422.501  18.183  448.559  18.183  -0.62  -0.43  -0.10 -0.27  -6.259216      6.178937 
1 1 1 25  3  21 o 25.996  9.2444 17.769  0.0000  0.0000  6.0132   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  3  22 o 89.751  2.6143 85.827  76.300  76.300  83.708   6.6336  78.124   6.6336  0.03   0.12   0.02  -0.01  3.110657       5.228675 
1 1 1 25  3  23 o 71.270  3.5865 64.191  99.200  99.200  39.372   7.0632  64.666   7.0632  -0.17  1.06   0.08  0.03   -17.74505      7.173004 
1 1 1 25  3  24 f 174.460 4.8419 170.042 0.0000  0.0000  307.104  16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  3  25 o 59.410  5.1813 55.248  0.0000  0.0000  35.698   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  3  26 o 78.869  5.9300 75.435  0.0000  0.0000  63.187   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  3  27 o 43.053  8.5056 38.774  0.0000  0.0000  19.805   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  3  28 o 166.605 5.5285 162.388 0.0000  0.0000  282.145  18.421  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  3  29 o 49.578  15.392 42.916  0.0000  0.0000  28.778   16.847  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  3  30 o 46.423  17.182 38.755  0.0000  0.0000  24.005   21.142  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  3  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  3  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  3  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  3  34 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  4  0  o 104.672 1.6608 100.063 181.900 181.900 112.677  4.9156  106.663  4.9156  -0.04  -0.00  -0.00 -0.00  2.872437       3.321652 
1 1 1 25  4  1  o 211.412 2.8812 206.151 69.800  69.800  448.463  17.228  447.604  17.228  0.01   0.02   0.13  -0.11  0.2031555      5.762351 
1 1 1 25  4  2  o 198.735 2.6252 193.798 15.400  15.400  379.502  14.747  412.336  14.747  0.79   0.22   -0.13 -0.08  -8.260803      5.250351 
1 1 1 25  4  3  o 69.322  2.1911 58.435  258.700 258.700 46.960   4.2952  49.299   4.2952  -0.03  -0.15  0.10  -0.04  -1.686676      4.382188 
1 1 1 25  4  4  o 194.314 2.3880 189.401 210.800 210.800 381.029  13.124  375.398  13.124  -0.05  -0.03  -0.01 -0.02  1.449066       4.775968 
1 1 1 25  4  5  o 242.322 3.4120 236.162 301.300 301.300 595.596  23.385  582.854  23.385  0.06   -0.10  0.02  0.04   2.629227       6.824098 
1 1 1 25  4  6  o 146.364 2.3904 142.005 244.800 244.800 200.298  9.8789  229.362  9.8789  -0.38  -0.81  0.07  -0.09  -9.928650      4.780879 
1 1 1 25  4  7  o 119.774 2.2827 112.496 52.600  52.600  140.261  7.7313  147.133  7.7313  0.13   0.17   0.02  -0.08  -2.868843      4.565301 
1 1 1 25  4  8  o 134.685 2.4350 130.700 80.400  80.400  194.905  9.2585  168.991  9.2585  0.17   0.99   0.15  -0.05  9.620300       4.870083 
1 1 1 25  4  9  o 88.814  2.0308 83.509  181.500 181.500 97.118   5.0110  62.709   5.0110  -2.58  -0.07  -0.22 -0.01  19.37140       4.061564 
1 1 1 25  4  10 o 92.463  2.2993 85.736  100.200 100.200 85.092   6.0132  86.190   6.0132  -0.01  0.04   0.07  0.03   -0.5935669     4.598670 
1 1 1 25  4  11 o 49.504  4.7839 42.080  204.600 204.600 28.778   6.6336  20.903   6.6336  -0.22  -0.10  -0.02 -0.02  7.953442       9.567740 
1 1 1 25  4  12 o 185.517 2.6629 180.572 102.600 102.600 316.506  13.935  374.586  13.935  -0.50  2.25   0.34  0.16   -15.65358      5.325751 
1 1 1 25  4  13 o 56.823  3.5338 33.514  139.700 139.700 32.023   5.6792  32.834   5.6792  -0.01  0.01   -0.00 0.01   -0.7138939     7.067634 
1 1 1 25  4  14 o 67.513  2.6264 58.877  226.800 226.800 43.572   5.0110  47.867   5.0110  -0.03  -0.03  0.00  -0.00  -3.180984      5.252738 
1 1 1 25  4  15 o 155.528 2.6307 151.554 48.200  48.200  260.478  11.549  225.162  11.549  0.53   0.60   0.01  -0.09  11.35355       5.261364 
1 1 1 25  4  16 o 128.429 2.6390 124.448 277.400 277.400 148.183  9.5448  183.547  9.5448  0.31   -2.40  0.52  0.14   -13.76774      5.277909 
1 1 1 25  4  17 o 197.358 2.9499 192.428 228.900 228.900 383.940  16.465  398.019  16.465  -0.19  -0.21  0.02  -0.12  -3.566757      5.899832 
1 1 1 25  4  18 o 169.142 2.7045 164.896 280.200 280.200 277.706  12.933  296.557  12.933  0.08   -0.46  0.12  0.04   -5.572540      5.409011 
1 1 1 25  4  19 o 122.946 2.5677 119.853 343.600 343.600 157.251  8.9244  146.179  8.9244  0.23   -0.07  -0.04 0.03   4.502808       5.135351 
1 1 1 25  4  20 o 152.973 2.7024 149.145 78.700  78.700  234.850  11.692  235.041  11.692  0.00   0.01   0.19  -0.08  -0.6240845E-01 5.404727 
1 1 1 25  4  21 o 88.779  2.8761 83.025  252.700 252.700 85.331   7.2063  73.304   7.2063  -0.13  -0.43  0.07  -0.05  6.773232       5.752227 
1 1 1 25  4  22 o 114.242 2.7981 110.243 248.300 248.300 150.522  8.9721  113.201  8.9721  -0.83  -2.09  0.25  -0.24  16.33382       5.596105 
1 1 1 25  4  23 o 35.839  9.5468 21.854  0.0000  0.0000  13.745   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  4  24 o 114.443 4.6705 111.544 0.0000  0.0000  132.148  10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  4  25 o 102.257 4.3404 99.340  0.0000  0.0000  105.423  8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  4  26 o 49.870  10.303 47.015  0.0000  0.0000  27.012   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  4  27 o 69.843  5.2273 66.404  0.0000  0.0000  49.442   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  4  28 o 91.362  5.7982 88.841  0.0000  0.0000  85.140   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  4  29 o 35.633  11.992 31.309  0.0000  0.0000  13.410   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  4  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  4  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  4  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  4  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  5  0  o 52.821  1.8908 30.470  178.500 178.500 25.389   2.8157  30.591   2.8157  -0.77  0.02   -0.29 0.02   -4.924118      3.781683 
1 1 1 25  5  1  o 289.091 3.5317 281.742 359.600 359.600 821.618  28.873  856.170  28.873  0.46   -0.00  -0.12 0.00   -5.976013      7.063377 
1 1 1 25  5  2  o 52.897  2.9398 41.711  2.6000  2.6000  26.153   4.3906  30.018   4.3906  0.23   0.01   -0.07 -0.01  -3.653915      5.879676 
1 1 1 25  5  3  o 247.900 3.0765 241.760 203.700 203.700 620.079  21.571  612.443  21.571  -0.19  -0.09  -0.23 -0.25  1.540115       6.153046 
1 1 1 25  5  4  o 78.534  2.3862 73.561  162.500 162.500 64.237   5.2974  59.369   5.2974  -0.48  0.15   -0.30 0.21   3.099205       4.772456 
1 1 1 25  5  5  o 30.188  4.6519 12.883  221.400 221.400 15.367   4.1520  3.8179   4.1520  -0.34  -0.30  -0.00 -0.02  17.86339       9.303877 
1 1 1 25  5  6  o 108.422 2.5213 103.875 73.900  73.900  119.501  7.7313  116.065  7.7313  0.05   0.16   0.14  -0.09  1.584610       5.042595 
1 1 1 25  5  7  f 255.306 3.4036 248.853 339.500 339.500 656.397  24.578  651.911  24.578  0.02   -0.01  -0.01 0.01   0.8785858      6.807233 
1 1 1 25  5  8  f 59.913  2.4991 54.089  1.5000  1.5000  44.670   4.1520  28.205   4.1520  2.26   0.06   -0.40 -0.02  13.74058       4.998108 
1 1 1 25  5  9  o 218.131 2.8421 212.602 88.200  88.200  451.231  17.515  503.585  17.515  0.02   0.74   0.06  -0.00  -12.00041      5.684133 
1 1 1 25  5  10 o 161.059 2.3804 156.776 124.900 124.900 246.972  10.833  273.077  10.833  -0.70  1.01   0.11  0.30   -8.104202      4.760763 
1 1 1 25  5  11 o 222.523 2.8524 216.887 287.400 287.400 514.084  17.944  479.198  17.944  0.05   -0.15  0.01  0.00   7.838806       5.704772 
1 1 1 25  5  12 o 41.243  4.9524 28.975  40.100  40.100  9.7357   5.3451  27.107   5.3451  0.50   0.42   -0.01 -0.03  -21.39700      9.904819 
1 1 1 25  5  13 o 130.931 2.5284 127.540 56.000  56.000  194.428  9.3062  150.617  9.3062  1.36   2.02   0.13  -0.33  16.73041       5.056785 
1 1 1 25  5  14 o 131.316 2.4942 126.933 141.400 141.400 179.681  9.2585  166.128  9.2585  -0.50  0.40   -0.06 0.24   5.160675       4.988353 
1 1 1 25  5  15 o 264.784 3.4074 258.102 65.400  65.400  770.744  25.437  640.982  25.437  1.13   2.47   0.18  -0.20  24.50336       6.814810 
1 1 1 25  5  16 o 155.722 2.5729 151.772 336.900 336.900 226.212  11.311  260.764  11.311  0.77   -0.33  -0.07 0.07   -11.09422      5.145752 
1 1 1 25  5  17 o 164.323 2.7324 160.137 216.500 216.500 279.568  12.695  262.483  12.695  -0.24  -0.18  -0.02 -0.06  5.198654       5.464726 
1 1 1 25  5  18 o 128.756 2.6876 124.511 272.300 272.300 171.902  9.7834  160.973  9.7834  0.01   -0.36  0.13  0.01   4.244026       5.375103 
1 1 1 25  5  19 o 173.811 2.5788 169.225 245.200 245.200 328.103  12.647  279.281  12.647  -0.94  -2.03  0.28  -0.33  14.04448       5.157682 
1 1 1 25  5  20 o 114.600 2.8426 111.266 135.600 135.600 116.494  9.1630  148.374  9.1630  -0.91  0.89   -0.00 0.15   -13.90907      5.685102 
1 1 1 25  5  21 o 102.083 2.3681 98.954  99.900  99.900  97.309   6.8245  112.152  6.8245  -0.10  0.58   0.10  0.04   -7.269669      4.736212 
1 1 1 25  5  22 o 26.133  10.165 9.5986  0.0000  0.0000  4.6770   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  5  23 o 154.740 3.7028 150.835 43.200  43.200  258.521  16.178  226.212  16.178  0.28   0.27   -0.00 -0.03  10.43982       7.405601 
1 1 1 25  5  24 o 98.106  4.9375 93.851  0.0000  0.0000  97.262   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  5  25 o 133.210 5.2664 129.837 0.0000  0.0000  179.777  14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  5  26 o 32.507  11.080 18.619  0.0000  0.0000  10.595   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  5  27 o 86.769  5.5277 84.354  0.0000  0.0000  76.597   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  5  28 o 56.746  8.2419 53.094  0.0000  0.0000  33.550   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  5  29 o 45.274  10.916 27.618  0.0000  0.0000  22.955   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  5  30 o 80.608  4.8252 75.938  0.0000  0.0000  66.002   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  5  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  5  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  5  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  6  0  o 177.368 2.3167 172.457 358.000 358.000 291.546  11.597  339.557  11.597  2.96   -0.10  -0.66 0.05   -13.53413      4.633427 
1 1 1 25  6  1  o 168.854 2.3943 164.581 342.200 342.200 262.721  11.406  309.443  11.406  2.44   -0.78  -0.39 0.28   -13.83501      4.788537 
1 1 1 25  6  2  o 210.432 2.5104 205.252 169.800 169.800 455.479  14.938  431.998  14.938  -1.09  0.20   -0.54 0.20   5.579071       5.020768 
1 1 1 25  6  3  o 53.220  2.8534 36.425  108.500 108.500 28.634   4.2952  28.157   4.2952  -0.01  0.03   0.08  0.06   0.4483643      5.706887 
1 1 1 25  6  4  o 124.804 2.2453 120.690 14.700  14.700  161.594  7.9222  150.522  7.9222  0.32   0.08   -0.07 -0.04  4.435768       4.490646 
1 1 1 25  6  5  o 156.397 2.6770 152.149 342.000 342.000 254.417  11.836  236.091  11.836  0.92   -0.30  -0.35 0.25   5.858810       5.353944 
1 1 1 25  6  6  o 103.400 2.0888 99.002  3.1000  3.1000  107.809  6.1087  106.329  6.1087  0.18   0.01   -0.79 -0.09  0.7153854      4.177510 
1 1 1 25  6  7  o 154.338 2.3407 149.880 142.600 142.600 230.078  10.213  247.306  10.213  -0.65  0.49   -0.08 0.28   -5.581406      4.681419 
1 1 1 25  6  8  o 148.954 2.2095 143.168 180.700 180.700 216.524  9.3062  227.978  9.3062  -0.39  -0.00  -0.15 -0.00  -3.844742      4.418901 
1 1 1 25  6  9  o 121.594 2.1654 117.685 153.800 153.800 152.240  7.4450  143.984  7.4450  -0.24  0.12   -0.06 0.08   3.395004       4.330736 
1 1 1 25  6  10 o 61.537  2.6125 49.297  56.600  56.600  31.116   4.4861  45.481   4.4861  0.37   0.56   0.02  -0.05  -11.67188      5.224983 
1 1 1 25  6  11 o 95.714  2.1736 90.238  316.200 316.200 84.519   5.8701  99.314   5.8701  0.91   -0.87  -0.02 0.40   -7.728508      4.347268 
1 1 1 25  6  12 o 214.636 2.8396 209.173 44.800  44.800  443.595  17.228  480.868  17.228  0.48   0.48   -0.00 -0.11  -8.682739      5.679295 
1 1 1 25  6  13 o 169.159 2.5700 164.845 134.100 134.100 310.970  12.265  263.771  12.265  -0.73  0.76   0.00  0.10   13.95110       5.140059 
1 1 1 25  6  14 o 144.661 2.3224 140.006 164.900 164.900 217.908  9.4971  201.730  9.4971  -0.32  0.09   -0.05 0.03   5.591827       4.644791 
1 1 1 25  6  15 o 200.298 2.8557 195.244 270.800 270.800 402.696  16.178  402.600  16.178  0.00   -0.00  0.04  0.00   0.2381897E-01  5.711436 
1 1 1 25  6  16 o 84.640  2.4384 81.307  283.400 283.400 66.002   5.8223  77.933   5.8223  0.10   -0.43  0.06  0.03   -7.048088      4.876804 
1 1 1 25  6  17 o 170.867 2.6959 166.565 300.500 300.500 295.269  13.029  290.878  13.029  0.08   -0.14  0.14  0.25   1.284821       5.391836 
1 1 1 25  6  18 o 108.643 2.5837 105.182 10.800  10.800  127.662  7.9222  109.622  7.9222  0.46   0.09   -0.05 -0.02  8.302261       5.167480 
1 1 1 25  6  19 o 152.588 2.6872 147.542 148.300 148.300 231.080  11.597  236.616  11.597  -0.17  0.11   -0.10 0.19   -1.814026      5.374429 
1 1 1 25  6  20 o 177.572 3.6489 173.086 161.000 161.000 315.074  18.326  321.279  18.326  -0.06  0.02   -0.02 0.02   -1.746933      7.297863 
1 1 1 25  6  21 o 58.000  5.5952 52.669  0.0000  0.0000  34.027   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  6  22 o 106.085 3.5817 102.507 329.200 329.200 108.429  10.738  119.119  10.738  0.19   -0.11  -0.02 0.04   -5.038528      7.163424 
1 1 1 25  6  23 o 105.561 4.6792 101.161 0.0000  0.0000  112.486  9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  6  24 f 56.397  6.8120 52.090  0.0000  0.0000  32.500   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  6  25 o 59.205  6.3278 53.307  0.0000  0.0000  35.745   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  6  26 o 143.225 5.1981 139.597 0.0000  0.0000  208.220  14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  6  27 o 112.158 5.2763 109.317 0.0000  0.0000  127.948  11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  6  28 o 44.844  10.453 41.449  0.0000  0.0000  22.335   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  6  29 o 56.844  6.0868 51.413  0.0000  0.0000  33.121   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  6  30 o 25.209  10.802 15.677  0.0000  0.0000  1.0977   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  6  31 o 34.547  12.401 22.004  0.0000  0.0000  12.313   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  6  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 25  7  0  o 210.498 2.5979 205.242 84.300  84.300  456.863  15.463  431.426  15.463  0.06   0.62   0.16  -0.03  6.042084       5.195815 
1 1 1 25  7  1  o 75.907  2.2971 70.088  108.500 108.500 63.234   4.9156  52.449   4.9156  -0.30  0.90   0.19  0.14   7.104492       4.594137 
1 1 1 25  7  2  o 101.313 2.0678 89.175  196.400 196.400 96.880   5.9178  108.859  5.9178  -0.81  -0.24  -0.22 -0.14  -5.911751      4.135553 
1 1 1 25  7  3  o 174.914 2.7109 170.421 179.200 179.200 302.093  13.410  311.256  13.410  -0.29  0.00   -0.19 0.01   -2.619293      5.421753 
1 1 1 25  7  4  o 110.161 2.3576 104.121 343.200 343.200 144.795  7.2541  100.364  7.2541  2.65   -0.80  -0.25 0.17   20.16642       4.715234 
1 1 1 25  7  5  o 116.213 2.3892 111.736 166.500 166.500 122.794  7.8267  148.422  7.8267  -1.42  0.34   -0.25 0.13   -11.02621      4.778345 
1 1 1 25  7  6  o 95.984  2.2872 89.428  356.900 356.900 96.737   6.2041  87.955   6.2041  0.45   -0.02  -0.15 0.02   4.574326       4.574431 
1 1 1 25  7  7  o 141.377 2.1842 135.499 178.500 178.500 202.971  8.7335  197.482  8.7335  -0.10  0.00   -0.04 0.00   1.941010       4.368435 
1 1 1 25  7  8  o 157.863 2.3515 153.868 14.500  14.500  247.163  10.499  252.270  10.499  0.03   0.01   -0.01 -0.00  -1.617371      4.703067 
1 1 1 25  7  9  o 177.729 2.4582 173.131 5.4000  5.4000  286.392  12.313  348.243  12.313  3.62   0.34   -0.70 -0.13  -17.40025      4.916395 
1 1 1 25  7  10 o 69.504  2.3990 64.863  200.100 200.100 55.885   4.6770  41.472   4.6770  -1.33  -0.49  -0.23 -0.19  10.36826       4.798080 
1 1 1 25  7  11 o 127.830 2.1969 124.228 188.700 188.700 177.725  7.9222  150.283  7.9222  -1.26  -0.19  -0.20 -0.06  10.73354       4.393871 
1 1 1 25  7  12 o 48.848  3.3523 37.492  180.000 180.000 24.864   4.6292  23.098   4.6292  -0.14  0.00   -0.13 0.00   1.807449       6.704616 
1 1 1 25  7  13 o 38.922  4.5244 33.226  17.800  17.800  21.524   4.6770  10.499   4.6770  1.11   0.36   -0.16 -0.11  14.68244       9.048794 
1 1 1 25  7  14 o 73.721  2.9771 63.181  261.200 261.200 52.496   6.2041  56.696   6.2041  -0.02  -0.16  0.06  -0.02  -2.848373      5.954101 
1 1 1 25  7  15 o 138.043 2.5765 134.516 9.4000  9.4000  221.010  9.9743  163.550  9.9743  4.31   0.71   -0.71 -0.24  20.81227       5.152994 
1 1 1 25  7  16 o 64.402  2.9337 59.795  196.800 196.800 31.307   5.2019  53.499   5.2019  -0.98  -0.30  -0.06 -0.04  -17.22898      5.867320 
1 1 1 25  7  17 o 80.114  2.9068 75.603  309.200 309.200 65.621   6.5859  63.378   6.5859  0.05   -0.06  0.01  0.05   1.399902       5.813593 
1 1 1 25  7  18 o 169.209 2.8919 164.931 307.400 307.400 291.308  13.840  284.388  13.840  0.06   -0.07  0.01  0.04   2.044800       5.783893 
1 1 1 25  7  19 o 256.599 5.5238 250.100 0.0000  0.0000  665.512  28.348  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  7  20 o 43.463  6.9176 37.798  0.0000  0.0000  19.233   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  7  21 o 75.565  5.2104 72.133  0.0000  0.0000  57.746   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  7  22 o 40.257  8.5557 34.652  0.0000  0.0000  17.324   6.6814  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  7  23 o 120.024 5.0697 116.984 0.0000  0.0000  145.845  12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  7  24 o 97.403  4.8506 94.464  0.0000  0.0000  95.973   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  7  25 o 78.601  6.6485 76.415  0.0000  0.0000  63.330   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  7  26 o 54.097  7.0576 48.130  0.0000  0.0000  30.162   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  7  27 o 117.729 5.7360 114.749 0.0000  0.0000  141.645  13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  7  28 o 81.854  5.5389 78.782  0.0000  0.0000  68.389   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  7  29 o 47.980  10.484 44.082  0.0000  0.0000  25.723   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  7  30 o 81.875  6.7324 78.803  0.0000  0.0000  69.439   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  7  31 o 36.819  12.625 30.979  0.0000  0.0000  14.890   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  8  0  o 130.725 2.0461 127.407 57.100  57.100  187.508  7.5404  155.533  7.5404  1.06   1.63   0.15  -0.34  12.22991       4.092101 
1 1 1 25  8  1  o 188.969 2.5270 184.223 229.400 229.400 353.970  13.506  361.892  13.506  -0.11  -0.12  0.02  -0.10  -2.096161      5.054025 
1 1 1 25  8  2  o 106.956 2.0669 101.557 180.500 180.500 112.295  6.2519  116.876  6.2519  -0.19  -0.00  -0.11 -0.00  -2.141769      4.133834 
1 1 1 25  8  3  o 81.037  2.7715 75.844  358.000 358.000 76.024   6.2996  56.410   6.2996  0.66   -0.02  -0.05 0.00   12.10220       5.543028 
1 1 1 25  8  4  o 74.547  2.5348 70.163  308.900 308.900 64.571   5.2974  47.485   5.2974  0.66   -0.81  0.03  0.14   11.45937       5.069529 
1 1 1 25  8  5  o 89.603  2.5575 83.875  90.800  90.800  70.632   6.4428  90.962   6.4428  -0.02  1.10   0.16  0.00   -11.34473      5.115001 
1 1 1 25  8  6  o 72.962  2.4745 67.528  214.700 214.700 53.642   5.1065  53.069   5.1065  -0.02  -0.02  -0.03 -0.09  0.3924561      4.948931 
1 1 1 25  8  7  o 86.739  2.3735 81.465  24.100  24.100  74.020   5.8223  76.788   5.8223  0.23   0.10   -0.26 -0.29  -1.595589      4.747056 
1 1 1 25  8  8  o 131.315 2.3242 127.909 359.400 359.400 145.224  8.5426  202.780  8.5426  3.71   -0.04  -0.45 0.01   -21.91493      4.648383 
1 1 1 25  8  9  o 114.436 2.2322 111.340 146.600 146.600 152.574  7.1586  111.483  7.1586  -2.46  1.62   -0.16 0.38   17.95345       4.464408 
1 1 1 25  8  10 o 77.500  2.2471 70.707  12.400  12.400  55.837   4.9156  64.714   4.9156  0.26   0.06   -0.03 -0.01  -5.726898      4.494153 
1 1 1 25  8  11 o 285.088 3.2802 277.819 242.000 242.000 755.568  26.391  880.271  26.391  -1.42  -2.67  0.22  -0.33  -21.87100      6.560364 
1 1 1 25  8  12 o 105.579 2.3199 100.783 170.100 170.100 105.804  6.9200  117.879  6.9200  -0.82  0.14   -0.31 0.11   -5.718102      4.639726 
1 1 1 25  8  13 o 52.777  3.3691 49.079  20.400  20.400  30.830   5.0110  25.341   5.0110  0.70   0.26   -0.34 -0.30  5.199448       6.738220 
1 1 1 25  8  14 o 122.599 2.3836 119.548 183.300 183.300 142.743  8.2563  159.017  8.2563  -0.70  -0.04  -0.18 -0.02  -6.637077      4.767174 
1 1 1 25  8  15 o 210.178 2.8500 204.824 285.800 285.800 446.554  16.942  441.066  16.942  0.03   -0.10  0.11  0.06   1.305634       5.699945 
1 1 1 25  8  16 o 220.509 3.0215 214.910 152.300 152.300 527.160  18.803  452.281  18.803  -0.76  0.40   -0.03 0.04   16.97867       6.043075 
1 1 1 25  8  17 o 72.226  3.1407 67.061  231.300 231.300 67.100   6.2519  39.706   6.2519  -1.81  -2.27  0.10  -0.46  18.96377       6.281446 
1 1 1 25  8  18 o 65.219  5.1589 60.428  0.0000  0.0000  42.952   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  8  19 o 149.869 3.2237 146.067 214.800 214.800 252.222  13.601  202.111  13.601  -1.02  -0.71  -0.04 -0.11  16.71805       6.447390 
1 1 1 25  8  20 o 225.630 5.0764 219.918 0.0000  0.0000  514.704  22.908  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  8  21 o 110.901 5.1640 106.780 0.0000  0.0000  124.464  11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  8  22 o 93.209  4.6337 90.497  0.0000  0.0000  87.812   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  8  23 o 23.137  9.7244 15.050  0.0000  0.0000  1.2886   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  8  24 o 28.332  10.562 13.709  0.0000  0.0000  6.9677   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  8  25 o 63.468  7.4443 57.990  0.0000  0.0000  41.663   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  8  26 o 109.141 5.4222 106.376 0.0000  0.0000  121.506  11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  8  27 o 26.978  9.9953 22.804  0.0000  0.0000  6.4428   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  8  28 o 105.208 5.7609 102.427 0.0000  0.0000  113.488  12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  8  29 o 35.372  10.956 10.601  0.0000  0.0000  13.888   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  8  30 o 44.523  10.635 38.700  0.0000  0.0000  22.430   9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  9  0  o 136.050 2.1958 132.775 30.200  30.200  190.610  8.4472  180.349  8.4472  0.53   0.31   -0.20 -0.35  3.770935       4.391608 
1 1 1 25  9  1  o 87.240  2.5917 80.193  242.300 242.300 76.120   6.3950  76.502   6.3950  -0.00  -0.00  0.00  -0.00  -0.2188187     5.183358 
1 1 1 25  9  2  o 213.213 2.7304 207.795 283.500 283.500 462.542  16.465  449.418  16.465  0.07   -0.27  0.13  0.07   3.077713       5.460867 
1 1 1 25  9  3  o 163.378 2.6855 158.460 248.200 248.200 272.791  12.408  262.673  12.408  -0.10  -0.25  0.10  -0.09  3.096329       5.371070 
1 1 1 25  9  4  o 133.730 2.6249 130.364 51.500  51.500  175.290  9.9266  183.451  9.9266  0.33   0.41   0.12  -0.50  -3.051239      5.249808 
1 1 1 25  9  5  o 171.169 2.6122 166.844 188.100 188.100 294.028  12.647  293.646  12.647  -0.01  -0.00  -0.08 -0.02  0.1115265      5.224486 
1 1 1 25  9  6  o 92.785  2.2731 88.309  355.600 355.600 86.190   5.9655  86.381   5.9655  0.01   -0.00  -0.15 0.02   -0.1028671     4.546251 
1 1 1 25  9  7  o 62.015  2.8928 56.914  302.700 302.700 35.220   5.0588  42.140   5.0588  0.37   -0.57  0.12  0.25   -5.579296      5.785637 
1 1 1 25  9  8  o 179.483 2.4948 174.860 240.300 240.300 286.249  12.599  362.130  12.599  -1.10  -1.92  0.09  -0.16  -21.13887      4.989579 
1 1 1 25  9  9  o 65.390  2.1418 55.020  89.200  89.200  43.333   3.9611  42.379   3.9611  0.00   0.07   0.12  -0.00  0.7298355      4.283632 
1 1 1 25  9  10 o 149.158 2.2771 145.330 10.600  10.600  237.284  9.5925  209.318  9.5925  1.28   0.24   -0.28 -0.11  9.374710       4.554223 
1 1 1 25  9  11 o 158.138 2.3543 154.038 161.000 161.000 229.123  10.499  273.507  10.499  -1.52  0.52   -0.16 0.13   -14.03314      4.708606 
1 1 1 25  9  12 o 114.753 2.2217 111.398 150.500 150.500 126.755  7.2063  137.445  7.2063  -0.22  0.13   -0.02 0.04   -4.657928      4.443302 
1 1 1 25  9  13 o 85.256  2.6013 81.707  143.400 143.400 66.289   6.2519  79.986   6.2519  -0.86  0.64   -0.09 0.29   -8.032761      5.202537 
1 1 1 25  9  14 o 171.818 2.6221 167.525 7.1000  7.1000  293.742  12.742  299.325  12.742  0.14   0.02   -0.12 -0.03  -1.624893      5.244199 
1 1 1 25  9  15 o 80.734  2.2227 76.784  90.400  90.400  59.416   5.0588  71.682   5.0588  -0.00  0.65   0.11  0.00   -7.595955      4.445419 
1 1 1 25  9  16 o 86.345  2.3341 82.480  5.0000  5.0000  62.041   5.6314  88.862   5.6314  1.72   0.15   -0.19 -0.03  -15.53122      4.668128 
1 1 1 25  9  17 o 192.097 3.5524 187.190 20.900  20.900  353.301  19.281  392.721  19.281  0.71   0.27   -0.09 -0.08  -10.26048      7.104738 
1 1 1 25  9  18 o 53.371  6.6171 44.571  0.0000  0.0000  29.016   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  9  19 o 91.252  3.4032 86.939  136.300 136.300 86.381   8.7812  81.895   8.7812  -0.15  0.14   -0.01 0.14   2.458061       6.806385 
1 1 1 25  9  20 o 100.706 4.7863 98.157  0.0000  0.0000  102.559  9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  9  21 o 64.145  5.9149 57.426  0.0000  0.0000  41.854   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  9  22 o 128.139 5.3259 124.896 0.0000  0.0000  166.796  13.649  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  9  23 o 93.829  5.3406 91.453  0.0000  0.0000  89.578   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  9  24 o 63.408  6.7362 59.964  0.0000  0.0000  41.377   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  9  25 o 22.475  9.7492 16.395  0.0000  0.0000  -0.2386  8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  9  26 o 28.639  11.182 22.644  0.0000  0.0000  6.3473   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  9  27 o 33.724  10.988 30.266  0.0000  0.0000  12.361   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  9  28 o 60.329  7.5546 55.453  0.0000  0.0000  38.036   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  9  29 f 106.700 6.1947 102.975 0.0000  0.0000  117.544  13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  10 0  o 180.122 2.5105 175.559 14.400  14.400  327.530  12.790  323.283  12.790  0.04   0.01   -0.02 -0.01  1.179031       5.021072 
1 1 1 25  10 1  f 220.400 2.7500 214.903 186.000 186.000 506.782  17.133  468.603  17.133  -0.97  -0.10  -0.22 -0.05  8.661331       5.499922 
1 1 1 25  10 2  o 93.080  2.2841 88.370  58.400  58.400  86.381   6.0132  87.335   6.0132  0.03   0.05   0.10  -0.20  -0.5127182     4.568150 
1 1 1 25  10 3  o 109.397 2.5284 105.982 178.600 178.600 135.250  7.7790  105.757  7.7790  -1.30  0.03   -0.16 0.01   13.48000       5.056834 
1 1 1 25  10 4  o 109.856 2.2608 106.165 64.700  64.700  113.965  7.0154  128.235  7.0154  0.11   0.22   0.01  -0.02  -6.494614      4.521511 
1 1 1 25  10 5  o 148.757 2.2579 144.990 209.400 209.400 215.522  9.4971  228.312  9.4971  -0.12  -0.07  -0.01 -0.01  -4.298965      4.515793 
1 1 1 25  10 6  f 107.048 2.2225 100.880 71.900  71.900  115.683  6.7291  114.108  6.7291  0.02   0.07   0.11  -0.08  0.7355957      4.444981 
1 1 1 25  10 7  o 115.207 2.2430 110.861 17.400  17.400  139.879  7.3018  126.469  7.3018  0.41   0.13   -0.07 -0.05  5.820160       4.485913 
1 1 1 25  10 8  o 42.315  3.7916 34.856  88.800  88.800  29.159   3.9611  9.9266   3.9611  0.02   0.89   0.04  -0.00  23.16680       7.583199 
1 1 1 25  10 9  o 101.968 2.9688 95.105  195.900 195.900 96.546   8.5426  112.772  8.5426  -0.44  -0.12  -0.05 -0.03  -7.956528      5.937511 
1 1 1 25  10 10 o 192.711 2.6192 187.829 92.100  92.100  359.935  14.269  386.135  14.269  -0.02  0.48   0.09  0.01   -6.797882      5.238301 
1 1 1 25  10 11 o 111.262 2.2752 107.667 182.600 182.600 121.362  7.1586  127.089  7.1586  -0.22  -0.01  -0.11 -0.01  -2.573616      4.550463 
1 1 1 25  10 12 o 99.092  2.2168 95.794  273.400 273.400 104.707  6.2041  92.537   6.2041  0.05   -0.77  0.24  0.03   6.140587       4.433573 
1 1 1 25  10 13 o 159.405 2.4527 155.368 130.100 130.100 232.703  11.024  278.756  11.024  -0.24  0.28   0.00  0.01   -14.44551      4.905353 
1 1 1 25  10 14 o 115.699 2.2376 112.737 9.2000  9.2000  123.033  7.3018  146.227  7.3018  0.59   0.10   -0.05 -0.02  -10.02343      4.475163 
1 1 1 25  10 15 o 214.032 3.4060 208.641 12.600  12.600  454.524  20.617  470.559  20.617  0.30   0.07   -0.14 -0.06  -3.746002      6.812033 
1 1 1 25  10 16 o 105.436 2.8686 101.794 302.300 302.300 105.279  8.5426  118.833  8.5426  0.45   -0.72  0.12  0.25   -6.427452      5.737117 
1 1 1 25  10 17 o 77.020  3.1845 74.162  176.000 176.000 72.875   6.8245  48.106   6.8245  -1.54  0.11   -0.17 0.02   16.07948       6.368940 
1 1 1 25  10 18 o 28.881  7.9379 16.732  0.0000  0.0000  8.8767   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  10 19 o 91.778  4.6800 89.454  0.0000  0.0000  85.140   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  10 20 o 81.331  5.4865 77.438  0.0000  0.0000  67.243   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  10 21 o 143.495 5.3546 139.861 0.0000  0.0000  209.509  15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  10 22 f 51.501  6.1624 45.453  0.0000  0.0000  27.155   6.3473  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  10 23 o 98.312  4.8543 95.388  0.0000  0.0000  98.216   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  10 24 o 64.237  6.8350 59.026  0.0000  0.0000  42.570   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  10 25 o 69.923  5.9721 65.634  0.0000  0.0000  50.206   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  10 26 o 86.426  6.2122 84.238  0.0000  0.0000  76.979   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  10 27 o 70.801  4.8195 64.560  0.0000  0.0000  51.065   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  11 0  o 147.928 2.2362 144.177 15.500  15.500  225.115  9.3539  213.852  9.3539  0.17   0.05   -0.03 -0.02  3.806885       4.472353 
1 1 1 25  11 1  o 125.698 2.0679 122.577 29.300  29.300  153.719  7.3495  163.121  7.3495  0.28   0.16   -0.06 -0.09  -3.739777      4.135793 
1 1 1 25  11 2  o 157.232 2.1908 153.259 268.400 268.400 258.951  9.7357  237.093  9.7357  -0.02  -0.79  0.19  -0.01  6.950760       4.381580 
1 1 1 25  11 3  o 62.722  2.8685 57.211  312.300 312.300 44.622   5.0588  34.743   5.0588  0.26   -0.28  0.00  0.04   7.875168       5.736930 
1 1 1 25  11 4  o 75.672  2.2590 71.146  59.000  59.000  52.353   4.8201  62.757   4.8201  0.33   0.56   0.06  -0.12  -6.874268      4.518052 
1 1 1 25  11 5  o 115.612 2.2706 112.517 218.800 218.800 121.124  7.3972  147.706  7.3972  -0.94  -0.76  -0.04 -0.17  -11.49635      4.541118 
1 1 1 25  11 6  f 73.555  2.9833 66.174  295.200 295.200 52.640   6.2041  56.219   6.2041  0.04   -0.08  0.02  0.02   -2.433067      5.966636 
1 1 1 25  11 7  o 55.043  2.6802 47.464  76.100  76.100  34.027   4.1520  27.060   4.1520  0.15   0.61   0.15  -0.08  6.329319       5.360344 
1 1 1 25  11 8  o 287.295 3.4277 280.028 209.400 209.400 788.402  27.823  877.169  27.823  -0.62  -0.35  -0.02 -0.04  -15.44873      6.855428 
1 1 1 25  11 9  o 124.916 2.2828 121.757 24.900  24.900  155.867  8.0654  157.394  8.0654  0.01   0.01   -0.01 -0.01  -0.6112671     4.565574 
1 1 1 25  11 10 o 97.819  2.1626 94.834  135.200 135.200 87.669   5.9655  104.754  5.9655  -0.52  0.52   -0.00 0.11   -8.733086      4.325221 
1 1 1 25  11 11 o 105.013 2.2176 101.980 251.200 251.200 112.772  6.5859  108.668  6.5859  -0.06  -0.18  0.12  -0.09  1.954163       4.435210 
1 1 1 25  11 12 o 164.167 2.5085 160.035 10.800  10.800  263.532  11.645  278.422  11.645  0.22   0.04   -0.04 -0.02  -4.535004      5.017086 
1 1 1 25  11 13 o 179.955 2.5223 175.389 35.600  35.600  322.233  12.838  329.010  12.838  0.07   0.05   -0.01 -0.03  -1.882919      5.044631 
1 1 1 25  11 14 o 82.310  2.7351 78.003  139.500 139.500 80.129   6.2996  57.221   6.2996  -1.65  1.41   -0.06 0.37   13.91533       5.470182 
1 1 1 25  11 15 o 115.525 2.7458 112.500 314.000 314.000 119.024  8.9244  150.760  8.9244  0.34   -0.35  0.00  0.02   -13.73577      5.491508 
1 1 1 25  11 16 o 83.175  2.9839 78.860  282.500 282.500 67.052   7.0154  72.588   7.0154  0.05   -0.21  0.07  0.03   -3.327942      5.967739 
1 1 1 25  11 17 o 28.696  8.2227 10.661  0.0000  0.0000  8.7335   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  11 18 o 81.419  4.6013 78.882  0.0000  0.0000  67.100   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  11 19 o 102.552 4.3279 99.954  0.0000  0.0000  106.377  8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  11 20 o 24.387  9.2689 14.486  0.0000  0.0000  4.7247   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  11 21 o 53.566  7.2611 47.319  0.0000  0.0000  29.732   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  11 22 o 117.426 5.2428 114.452 0.0000  0.0000  140.452  12.313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  11 23 o 110.713 5.4098 107.910 0.0000  0.0000  125.228  11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  11 24 o 43.714  9.4388 38.900  0.0000  0.0000  21.142   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  11 25 o 83.445  5.9480 79.723  0.0000  0.0000  71.586   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  11 26 o 53.820  7.8476 48.447  0.0000  0.0000  30.496   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  12 0  f 154.789 2.3559 150.974 112.800 112.800 231.319  10.308  249.979  10.308  -0.33  0.78   0.22  0.22   -6.027603      4.711768 
1 1 1 25  12 1  o 79.880  2.2184 74.362  192.700 192.700 65.573   5.0110  62.519   5.0110  -0.18  -0.04  -0.13 -0.06  1.911835       4.436779 
1 1 1 25  12 2  f 92.061  2.0348 87.413  73.900  73.900  83.135   5.2974  86.906   5.2974  0.08   0.26   0.22  -0.14  -2.047676      4.069592 
1 1 1 25  12 3  o 26.905  6.3107 19.303  0.0000  0.0000  7.6359   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  12 4  o 107.066 2.4023 104.365 92.100  92.100  125.323  7.2541  105.375  7.2541  -0.02  0.40   0.03  0.00   9.316071       4.804501 
1 1 1 25  12 5  o 72.052  2.3913 68.119  241.900 241.900 49.347   4.8679  55.026   4.8679  -0.18  -0.34  0.08  -0.12  -3.940994      4.782572 
1 1 1 25  12 6  o 158.784 2.5137 154.701 261.200 261.200 233.896  11.263  273.698  11.263  -0.24  -1.54  0.24  -0.08  -12.53337      5.027403 
1 1 1 25  12 7  o 126.543 2.3486 123.354 330.800 330.800 168.275  8.3994  153.624  8.3994  0.28   -0.16  -0.03 0.04   5.789040       4.697175 
1 1 1 25  12 8  f 73.110  2.2210 62.678  135.300 135.300 58.080   4.5815  49.442   4.5815  -0.24  0.24   -0.00 0.05   5.907578       4.442023 
1 1 1 25  12 9  o 111.952 2.3935 109.096 88.500  88.500  111.770  7.5404  140.977  7.5404  0.03   1.22   0.12  -0.01  -13.04447      4.786955 
1 1 1 25  12 10 o 82.195  2.2389 77.345  223.700 223.700 70.632   5.2019  65.143   5.2019  -0.27  -0.26  -0.01 -0.17  3.338562       4.477872 
1 1 1 25  12 11 o 65.612  2.7612 61.387  96.800  96.800  39.325   5.1065  47.581   5.1065  -0.01  0.11   0.00  0.00   -6.291733      5.522322 
1 1 1 25  12 12 o 25.824  6.1733 10.394  0.0000  0.0000  7.0632   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  12 13 o 66.585  3.6196 63.875  0.0000  0.0000  44.622   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  12 14 o 113.705 2.6905 110.822 72.900  72.900  139.068  8.6381  121.696  8.6381  0.05   0.17   0.01  -0.00  7.638878       5.380929 
1 1 1 25  12 15 o 89.775  2.8775 84.666  222.800 222.800 84.806   7.3018  77.981   7.3018  -0.03  -0.02  -0.00 -0.00  3.800903       5.755054 
1 1 1 25  12 16 o 80.692  3.2233 77.313  0.0000  0.0000  65.525   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  12 17 o 84.672  3.5509 82.074  0.0000  0.0000  72.254   6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  12 18 o 105.692 3.2285 103.017 0.0000  0.0000  112.486  6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  12 19 o 27.269  9.7673 15.672  0.0000  0.0000  7.0154   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  12 20 o 44.105  8.3117 41.166  0.0000  0.0000  20.951   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  12 21 o 64.690  6.0125 57.013  0.0000  0.0000  42.999   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  12 22 o 31.362  9.8907 23.752  0.0000  0.0000  10.642   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  12 23 o 36.307  7.6648 25.157  0.0000  0.0000  14.269   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  12 24 o 87.022  5.5116 82.862  0.0000  0.0000  77.695   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  13 0  o 70.642  2.3655 66.330  135.700 135.700 51.685   4.7247  48.631   4.7247  -0.06  0.06   -0.00 0.02   2.161835       4.730926 
1 1 1 25  13 1  o 98.307  2.3078 95.444  332.800 332.800 88.099   6.3950  106.520  6.3950  1.58   -0.81  -0.28 0.39   -9.369347      4.615535 
1 1 1 25  13 2  o 116.541 1.9582 113.660 327.900 327.900 126.898  6.4428  145.988  6.4428  0.73   -0.46  -0.06 0.12   -8.190063      3.916342 
1 1 1 25  13 3  o 84.946  2.4112 81.822  244.300 244.300 66.002   5.7746  79.365   5.7746  -0.38  -0.79  0.11  -0.13  -7.865433      4.822383 
1 1 1 25  13 4  o 99.391  2.2770 96.131  147.300 147.300 104.325  6.3950  94.303   6.3950  -0.30  0.19   -0.03 0.06   5.041725       4.554054 
1 1 1 25  13 5  o 76.210  2.6366 72.173  204.900 204.900 55.933   5.6792  61.039   5.6792  -0.47  -0.22  -0.23 -0.27  -3.350266      5.273168 
1 1 1 25  13 6  o 87.271  2.3419 84.514  321.500 321.500 72.588   5.7746  80.654   5.7746  0.11   -0.09  -0.00 0.01   -4.620895      4.683786 
1 1 1 25  13 7  o 73.930  2.3341 69.483  353.900 353.900 59.655   4.8679  50.444   4.8679  0.34   -0.04  -0.04 0.01   6.229362       4.668292 
1 1 1 25  13 8  o 111.049 2.2052 108.215 294.200 294.200 130.048  6.9200  117.926  6.9200  0.15   -0.34  0.04  0.05   5.457909       4.410317 
1 1 1 25  13 9  o 61.993  2.6434 57.538  241.600 241.600 40.947   4.6292  36.509   4.6292  -0.18  -0.33  0.09  -0.13  3.579689       5.286787 
1 1 1 25  13 10 o 123.238 2.2196 120.067 296.200 296.200 173.906  7.6836  132.768  7.6836  0.87   -1.76  0.11  0.14   16.69058       4.439102 
1 1 1 25  13 11 o 131.464 3.0201 128.163 56.700  56.700  164.553  11.215  184.979  11.215  0.32   0.49   0.04  -0.09  -7.768600      6.040200 
1 1 1 25  13 12 o 40.066  4.2285 33.316  0.0000  0.0000  16.226   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  13 13 o 127.311 2.9187 124.086 96.500  96.500  172.236  10.499  155.533  10.499  -0.02  0.21   0.02  0.00   6.560089       5.837301 
1 1 1 25  13 14 o 108.982 2.6544 106.146 279.600 279.600 110.099  8.1608  129.953  8.1608  0.17   -1.02  0.18  0.06   -9.108498      5.308873 
1 1 1 25  13 15 o 49.378  4.2043 45.685  0.0000  0.0000  24.673   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  13 16 o 58.127  3.5304 52.803  0.0000  0.0000  34.075   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  13 17 o 96.165  3.3995 93.730  0.0000  0.0000  93.205   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  13 18 o 112.571 3.6247 109.720 0.0000  0.0000  127.948  8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  13 19 o 117.986 3.7213 114.998 0.0000  0.0000  140.738  8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  13 20 o 69.502  3.8453 65.858  0.0000  0.0000  48.869   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  13 21 o 79.509  4.9520 76.202  0.0000  0.0000  64.475   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  14 0  o 36.258  5.0016 29.778  0.0000  0.0000  13.315   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  14 1  o 105.205 1.9568 102.729 116.900 116.900 112.724  5.8223  109.527  5.8223  -0.14  0.29   0.31  0.42   1.519669       3.913634 
1 1 1 25  14 2  o 62.875  2.4770 58.271  92.900  92.900  36.175   4.3906  43.572   4.3906  -0.01  0.25   0.02  0.00   -5.882538      4.954063 
1 1 1 25  14 3  o 119.942 2.5266 116.796 237.300 237.300 131.575  8.5426  158.778  8.5426  -0.90  -1.41  0.13  -0.28  -11.33994      5.053129 
1 1 1 25  14 4  o 39.523  4.4678 33.988  0.0000  0.0000  15.797   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  14 5  o 28.959  5.7245 16.240  0.0000  0.0000  8.8290   3.1975  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  14 6  o 70.537  2.4486 66.960  1.0000  1.0000  55.074   4.8679  45.386   4.8679  0.43   0.01   -0.05 -0.00  6.867264       4.897191 
1 1 1 25  14 7  o 184.170 3.0166 179.589 94.000  94.000  309.443  15.653  378.166  15.653  -0.20  2.84   0.39  0.06   -18.65736      6.033218 
1 1 1 25  14 8  o 37.502  4.2631 30.451  0.0000  0.0000  14.222   3.1975  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  14 9  o 162.202 3.6631 158.097 0.0000  0.0000  265.298  11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  14 10 o 82.217  2.8733 79.698  0.0000  0.0000  67.959   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  14 11 o 52.483  3.5009 44.790  0.0000  0.0000  27.775   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  14 12 o 115.284 2.8793 112.395 88.900  88.900  147.945  9.3539  121.506  9.3539  0.02   0.88   0.10  -0.00  11.46694       5.758652 
1 1 1 25  14 13 o 34.357  5.2784 24.286  0.0000  0.0000  12.026   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  14 14 o 20.066  6.6909 11.627  0.0000  0.0000  3.9611   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  14 15 o 60.280  3.3648 56.387  0.0000  0.0000  36.652   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  14 16 o 108.854 3.1128 106.097 0.0000  0.0000  119.406  6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  14 17 o 63.835  3.4764 59.962  0.0000  0.0000  41.138   4.4383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  14 18 o 69.649  3.2205 62.633  0.0000  0.0000  48.917   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  14 19 o 24.160  7.4561 18.497  0.0000  0.0000  6.1564   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  15 0  o 79.235  2.8901 76.080  231.200 231.200 56.219   6.4428  71.157   6.4428  -0.61  -0.76  0.04  -0.17  -9.426109      5.780201 
1 1 1 25  15 1  o 84.899  2.4887 81.998  71.000  71.000  77.743   5.9655  67.768   5.9655  0.18   0.52   0.10  -0.08  5.874229       4.977483 
1 1 1 25  15 2  o 46.464  3.9031 39.281  0.0000  0.0000  21.810   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  15 3  o 103.417 2.5601 100.775 161.200 161.200 94.971   7.4450  121.649  7.4450  -2.23  0.76   -0.38 0.29   -12.89819      5.120257 
1 1 1 25  15 4  o 52.776  3.6623 46.123  0.0000  0.0000  28.109   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  15 5  o 43.411  3.9027 36.183  0.0000  0.0000  19.042   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  15 6  o 38.815  3.9345 33.754  0.0000  0.0000  15.224   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  15 7  o 51.439  2.7939 47.434  30.600  30.600  24.817   4.0565  28.730   4.0565  0.30   0.17   -0.06 -0.11  -3.803925      5.587829 
1 1 1 25  15 8  o 39.446  4.7185 34.169  0.0000  0.0000  15.797   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  15 9  o 16.899  6.5770 8.1836  0.0000  0.0000  1.9090   3.1975  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  15 10 o 21.844  7.1325 8.1677  0.0000  0.0000  4.8201   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  15 11 o 69.890  3.2435 66.404  0.0000  0.0000  49.251   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  15 12 o 48.292  3.7059 37.172  0.0000  0.0000  23.576   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  15 13 o 112.523 4.3685 109.673 0.0000  0.0000  128.521  9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  15 14 o 91.429  3.4190 88.714  0.0000  0.0000  84.376   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  15 15 o 86.768  3.6301 83.990  0.0000  0.0000  76.120   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  16 0  o 68.356  4.1192 64.222  0.0000  0.0000  47.342   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  16 1  o 58.050  3.7818 49.587  0.0000  0.0000  34.075   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  16 2  o 116.918 2.4010 114.020 267.100 267.100 148.661  7.9222  127.614  7.9222  -0.09  -1.85  0.58  -0.06  9.000496       4.801937 
1 1 1 25  16 3  o 52.259  3.5616 48.875  0.0000  0.0000  27.585   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  16 4  o 40.654  5.2826 34.237  0.0000  0.0000  16.894   4.2952  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  16 5  o 43.435  4.6147 38.857  0.0000  0.0000  19.185   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  16 6  o 131.822 3.6746 128.484 0.0000  0.0000  175.625  9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  16 7  o 116.241 3.9414 111.238 0.0000  0.0000  136.777  9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  16 8  o 37.372  4.7887 30.455  0.0000  0.0000  14.222   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  16 9  o 23.347  6.8281 17.602  0.0000  0.0000  5.7746   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  16 10 o 60.396  4.0695 55.619  0.0000  0.0000  36.986   4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 25  17 0  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  0  0  o 141.139 3.7252 141.139 0.0000  0.0000  199.821  10.499  199.821  10.499  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  1  o 171.558 3.8292 171.558 0.0000  0.0000  295.078  13.124  295.078  13.124  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  2  o 40.602  5.2106 36.960  0.0000  0.0000  16.751   4.2474  16.751   4.2474  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  3  o 62.638  4.8182 46.478  0.0000  0.0000  39.993   5.9655  39.993   5.9655  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  4  o 286.591 6.7358 286.591 0.0000  0.0000  825.436  38.561  825.436  38.561  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  5  o 186.001 4.7150 186.001 0.0000  0.0000  347.193  17.515  347.193  17.515  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  6  o 106.012 3.7240 105.924 0.0000  0.0000  112.915  7.8745  112.915  7.8745  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  7  o 16.243  9.9539 6.6321  0.0000  0.0000  2.4339   6.0610  2.4339   6.0610  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  8  o 110.014 4.1119 109.936 0.0000  0.0000  121.696  9.0199  121.696  9.0199  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  9  o 124.061 4.8632 123.080 0.0000  0.0000  154.912  12.026  154.912  12.026  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  10 o 75.891  6.8005 74.221  0.0000  0.0000  59.178   10.165  59.178   10.165  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  11 o 29.640  11.641 26.743  0.0000  0.0000  12.170   6.5859  12.170   6.5859  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  12 o 159.437 5.0398 159.437 0.0000  0.0000  255.515  16.035  255.515  16.035  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  13 o 481.706 10.637 481.706 0.0000  0.0000  2347.64  102.368 2347.64  102.368 0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  14 o 54.959  7.2441 33.490  0.0000  0.0000  30.925   7.9222  30.925   7.9222  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  15 o 264.311 6.8353 264.311 0.0000  0.0000  703.167  36.079  703.167  36.079  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  16 o 156.615 5.5152 156.615 0.0000  0.0000  246.972  17.228  246.972  17.228  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  17 o 21.131  11.473 1.8653  0.0000  0.0000  6.4905   6.7291  6.4905   6.7291  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  18 o 132.501 5.2040 132.501 0.0000  0.0000  176.961  13.745  176.961  13.745  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  19 o 145.708 5.6025 145.702 0.0000  0.0000  214.138  16.274  214.138  16.274  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  20 o 135.989 5.5296 135.989 0.0000  0.0000  186.649  14.985  186.649  14.985  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  21 o 277.678 7.9634 277.678 0.0000  0.0000  780.766  44.145  780.766  44.145  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  22 o 57.497  7.1092 54.828  0.0000  0.0000  34.839   7.9699  34.839   7.9699  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  23 o 151.726 5.4887 151.726 0.0000  0.0000  232.464  16.608  232.464  16.608  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  24 o 18.943  11.282 17.069  0.0000  0.0000  4.2952   7.3495  4.2952   7.3495  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  25 o 44.237  15.814 42.162  0.0000  0.0000  26.773   12.742  26.773   12.742  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  26 o 61.883  20.785 61.839  0.0000  0.0000  52.592   22.908  52.592   22.908  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  27 o 27.689  17.575 26.815  0.0000  0.0000  6.2519   20.569  6.2519   20.569  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 26  0  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  0  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  0  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  0  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  0  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  0  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  1  0  o 87.027  1.9264 75.185  328.200 328.200 83.422   4.7247  68.579   4.7247  1.04   -0.65  -0.11 0.22   8.527351       3.852725 
1 1 1 26  1  1  o 261.434 2.5245 254.757 68.100  68.100  662.792  18.660  707.080  18.660  0.31   0.76   0.10  -0.10  -8.470215      5.049028 
1 1 1 26  1  2  o 151.499 1.8946 147.380 183.600 183.600 239.479  8.1131  220.247  8.1131  -1.68  -0.10  -0.83 -0.10  6.347488       3.789193 
1 1 1 26  1  3  o 313.099 3.0234 305.164 207.100 207.100 993.615  26.773  972.330  26.773  -0.13  -0.07  -0.02 -0.03  3.399078       6.046772 
1 1 1 26  1  4  o 130.904 2.1345 126.137 166.900 166.900 188.796  7.8745  155.199  7.8745  -3.49  0.81   -0.90 0.44   12.83299       4.268940 
1 1 1 26  1  5  o 81.065  1.9639 76.303  22.800  22.800  72.541   4.4861  59.369   4.4861  0.76   0.32   -0.09 -0.09  8.124222       3.927820 
1 1 1 26  1  6  o 112.480 2.1020 106.381 56.100  56.100  132.864  6.6814  120.646  6.6814  0.18   0.27   0.02  -0.04  5.430916       4.203933 
1 1 1 26  1  7  o 127.907 2.3110 124.618 8.7000  8.7000  172.666  8.3517  155.294  8.3517  0.55   0.08   -0.09 -0.03  6.790695       4.621959 
1 1 1 26  1  8  o 256.111 3.4721 249.757 167.500 167.500 651.004  25.151  665.894  25.151  -0.38  0.08   -0.34 0.16   -2.906937      6.944263 
1 1 1 26  1  9  o 223.230 3.1595 217.590 19.800  19.800  498.860  19.949  501.007  19.949  0.02   0.01   -0.03 -0.03  -0.4810333     6.318983 
1 1 1 26  1  10 o 92.102  2.4370 87.380  151.200 151.200 83.183   6.3473  86.810   6.3473  -0.24  0.13   -0.15 0.24   -1.969040      4.873950 
1 1 1 26  1  11 o 121.103 2.1616 115.097 341.700 341.700 139.736  7.3972  154.197  7.3972  0.44   -0.14  -0.07 0.05   -5.970299      4.323107 
1 1 1 26  1  12 o 208.400 2.9067 203.123 189.600 189.600 430.996  17.133  440.207  17.133  -0.02  -0.00  -0.00 -0.00  -2.209869      5.813487 
1 1 1 26  1  13 o 237.885 3.1351 231.893 280.600 280.600 567.248  21.094  568.585  21.094  0.00   -0.02  0.07  0.03   -0.2808685     6.270154 
1 1 1 26  1  14 o 180.587 2.6738 176.023 326.600 326.600 313.977  13.649  340.225  13.649  0.42   -0.28  -0.03 0.08   -7.267471      5.347671 
1 1 1 26  1  15 o 201.196 2.8603 196.113 140.000 140.000 415.629  16.274  396.683  16.274  -0.16  0.13   -0.01 0.04   4.708450       5.720675 
1 1 1 26  1  16 o 168.456 2.5153 164.208 7.2000  7.2000  274.318  11.979  294.935  11.979  0.42   0.05   -0.08 -0.02  -6.119354      5.030660 
1 1 1 26  1  17 o 89.862  2.7902 85.494  236.300 236.300 106.043  6.8723  59.369   6.8723  -1.07  -1.61  0.04  -0.09  25.97001       5.580361 
1 1 1 26  1  18 o 49.187  3.4647 43.618  105.000 105.000 24.196   4.8201  24.482   4.8201  -0.00  0.01   0.04  0.03   -0.2910767     6.929438 
1 1 1 26  1  19 o 59.477  6.2186 55.853  0.0000  0.0000  35.745   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  1  20 o 64.843  3.4974 59.278  157.800 157.800 38.657   6.3950  46.197   6.3950  -0.30  0.12   -0.05 0.05   -5.814312      6.994727 
1 1 1 26  1  21 o 105.000 2.4916 100.095 349.900 349.900 114.061  7.3972  107.379  7.3972  0.42   -0.08  -0.28 0.10   3.181602       4.983281 
1 1 1 26  1  22 o 92.335  2.7969 89.936  111.800 111.800 88.480   7.3018  83.040   7.3018  -0.06  0.15   0.04  0.04   2.946068       5.593854 
1 1 1 26  1  23 o 39.491  6.3446 31.234  0.0000  0.0000  15.844   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  1  24 f 130.270 3.6007 126.871 141.100 141.100 171.902  13.267  171.282  13.267  -0.02  0.02   -0.05 0.25   0.2381439      7.201482 
1 1 1 26  1  25 o 89.570  7.3529 71.056  0.0000  0.0000  82.229   13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  1  26 o 76.568  7.1990 72.943  0.0000  0.0000  60.132   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  1  27 o 34.361  15.104 29.528  0.0000  0.0000  -0.0954  19.996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  1  28 o 32.912  14.514 29.201  0.0000  0.0000  -0.4772  18.612  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  1  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  1  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  1  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  1  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  1  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  2  0  o 196.639 2.1030 192.148 200.900 200.900 398.735  11.692  375.779  11.692  -1.55  -0.59  -0.77 -0.69  5.836914       4.205934 
1 1 1 26  2  1  o 98.565  1.6416 94.817  305.500 305.500 82.467   4.5338  113.201  4.5338  2.22   -3.11  0.22  0.63   -15.59084      3.283232 
1 1 1 26  2  2  o 175.495 1.9325 171.384 21.100  21.100  308.202  9.5925  308.441  9.5925  0.01   0.01   -0.40 -0.36  -0.6797791E-01 3.865051 
1 1 1 26  2  3  o 185.518 2.4024 180.759 255.900 255.900 331.778  12.599  357.978  12.599  -0.14  -0.55  0.08  -0.04  -7.061432      4.804802 
1 1 1 26  2  4  o 128.559 2.0615 124.148 178.000 178.000 159.780  7.4927  171.282  7.4927  -0.41  0.01   -0.10 0.01   -4.473221      4.123022 
1 1 1 26  2  5  o 119.590 2.2875 114.560 336.700 336.700 149.997  7.7313  136.634  7.7313  0.88   -0.38  -0.27 0.29   5.586914       4.575080 
1 1 1 26  2  6  f 270.812 3.4538 263.835 34.200  34.200  765.828  26.439  706.794  26.439  1.59   1.08   -0.23 -0.59  10.89960       6.907627 
1 1 1 26  2  7  f 119.556 2.2864 116.392 333.700 333.700 144.461  7.7313  141.884  7.7313  0.10   -0.05  -0.08 0.11   1.077797       4.572783 
1 1 1 26  2  8  o 158.970 2.4040 154.684 233.600 233.600 234.182  10.786  272.934  10.786  -1.32  -1.80  0.14  -0.45  -12.18843      4.808095 
1 1 1 26  2  9  o 148.407 2.4219 144.710 179.500 179.500 224.399  10.165  216.954  10.165  -0.21  0.00   -0.10 0.00   2.508286       4.843894 
1 1 1 26  2  10 o 121.673 2.2094 115.344 39.900  39.900  137.589  7.5881  159.351  7.5881  0.60   0.51   -0.02 -0.10  -8.942909      4.418810 
1 1 1 26  2  11 o 88.392  2.2737 80.316  9.7000  9.7000  74.402   5.6792  82.229   5.6792  0.67   0.11   -0.35 -0.12  -4.427292      4.547412 
1 1 1 26  2  12 o 129.221 2.3800 126.165 48.400  48.400  156.964  8.6858  178.011  8.6858  0.96   1.08   0.06  -0.50  -8.143547      4.760007 
1 1 1 26  2  13 o 142.437 3.2345 138.764 14.800  14.800  183.642  12.981  224.685  12.981  0.87   0.23   -0.07 -0.04  -14.40736      6.468995 
1 1 1 26  2  14 o 135.869 2.5334 132.431 200.200 200.200 185.885  9.7357  184.215  9.7357  -0.03  -0.01  -0.04 -0.03  0.6146851      5.066809 
1 1 1 26  2  15 f 168.164 2.6509 163.878 11.600  11.600  296.510  12.599  270.977  12.599  0.48   0.10   -0.07 -0.03  7.591492       5.301813 
1 1 1 26  2  16 o 70.923  3.1896 52.690  41.200  41.200  52.401   6.3950  48.679   6.3950  0.13   0.11   -0.01 -0.08  2.624313       6.379157 
1 1 1 26  2  17 o 198.364 2.9319 193.287 5.7000  5.7000  424.124  16.417  367.046  16.417  1.87   0.19   -0.32 -0.06  14.38716       5.863734 
1 1 1 26  2  18 o 84.655  3.0302 77.515  175.800 175.800 70.298   7.2541  73.734   7.2541  -0.15  0.01   -0.10 0.01   -2.029480      6.060460 
1 1 1 26  2  19 o 235.600 3.2449 229.619 202.900 202.900 545.295  21.619  571.448  21.619  -0.32  -0.14  -0.06 -0.06  -5.550262      6.489877 
1 1 1 26  2  20 o 83.237  2.6759 79.843  244.200 244.200 70.441   6.2996  68.723   6.2996  -0.01  -0.02  0.01  -0.01  1.032036       5.351881 
1 1 1 26  2  21 o 68.333  3.5249 65.031  320.900 320.900 41.711   6.7768  52.783   6.7768  0.47   -0.39  -0.03 0.13   -8.101479      7.049702 
1 1 1 26  2  22 o 92.031  5.2893 89.263  0.0000  0.0000  85.569   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  2  23 o 135.956 5.0197 132.513 0.0000  0.0000  186.744  13.649  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  2  24 o 56.626  7.2060 52.649  0.0000  0.0000  32.786   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  2  25 o 137.400 4.9322 133.921 0.0000  0.0000  190.992  13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  2  26 o 57.304  11.270 46.460  0.0000  0.0000  35.889   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  2  27 o 143.216 7.8476 139.589 0.0000  0.0000  212.420  22.478  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  2  28 o 33.181  14.071 28.654  0.0000  0.0000  4.1997   16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  2  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  2  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  2  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  2  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  2  33 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  3  0  o 155.217 1.8703 149.982 54.200  54.200  248.261  8.2085  234.182  8.2085  0.33   0.46   0.06  -0.17  4.535156       3.740685 
1 1 1 26  3  1  o 201.594 2.0509 196.494 87.200  87.200  414.913  11.692  398.973  11.692  0.01   0.16   0.02  -0.00  3.953445       4.101785 
1 1 1 26  3  2  o 152.968 2.3706 148.971 261.700 261.700 210.081  10.213  260.001  10.213  -0.38  -2.59  0.34  -0.10  -16.31691      4.741208 
1 1 1 26  3  3  o 113.562 1.9839 107.097 192.700 192.700 116.208  6.3473  142.695  6.3473  -2.49  -0.56  -0.53 -0.25  -11.66187      3.967890 
1 1 1 26  3  4  o 171.708 2.2363 167.162 255.700 255.700 271.550  10.833  319.990  10.833  -0.57  -2.25  0.32  -0.17  -14.10538      4.472585 
1 1 1 26  3  5  o 62.190  2.3294 55.702  5.8000  5.8000  48.631   4.0088  29.971   4.0088  3.26   0.33   -0.64 -0.13  15.00241       4.658861 
1 1 1 26  3  6  o 42.142  3.8059 31.471  221.700 221.700 17.133   4.5338  18.565   4.5338  -0.04  -0.04  -0.00 -0.02  -1.698673      7.611872 
1 1 1 26  3  7  o 128.096 2.5604 123.733 225.100 225.100 176.531  9.2585  152.765  9.2585  -0.49  -0.50  0.00  -0.08  9.276901       5.120882 
1 1 1 26  3  8  o 97.454  2.2702 93.698  59.700  59.700  90.533   6.2519  99.839   6.2519  0.43   0.73   0.21  -0.37  -4.774673      4.540312 
1 1 1 26  3  9  f 326.788 3.8106 318.704 18.800  18.800  1066.68  35.220  1078.90  35.220  0.31   0.10   -0.59 -0.45  -1.869293      7.621117 
1 1 1 26  3  10 o 141.933 2.6235 138.160 234.100 234.100 220.676  10.499  183.976  10.499  -1.44  -1.99  0.19  -0.59  12.92854       5.247017 
1 1 1 26  3  11 o 60.976  2.7597 51.471  172.800 172.800 42.665   4.7247  32.261   4.7247  -0.79  0.10   -0.15 0.04   8.531067       5.519342 
1 1 1 26  3  12 o 109.710 2.2938 106.005 119.900 119.900 114.538  7.1109  126.803  7.1109  -0.09  0.16   0.01  0.01   -5.589775      4.587597 
1 1 1 26  3  13 o 43.566  4.0341 22.464  39.100  39.100  20.330   4.9633  17.897   4.9633  0.29   0.24   -0.10 -0.47  2.793350       8.068145 
1 1 1 26  3  14 o 187.221 2.7494 182.678 36.400  36.400  360.651  14.556  342.611  14.556  0.55   0.41   -0.11 -0.34  4.817749       5.498884 
1 1 1 26  3  15 o 84.553  2.5564 81.639  34.400  34.400  75.070   6.1087  68.389   6.1087  0.63   0.43   -0.23 -0.59  3.950996       5.112806 
1 1 1 26  3  16 o 181.000 3.6567 176.407 228.300 228.300 315.838  18.708  343.661  18.708  -0.32  -0.36  0.01  -0.09  -7.685959      7.313477 
1 1 1 26  3  17 o 111.017 2.6190 105.878 206.700 206.700 132.482  8.2085  115.158  8.2085  -0.37  -0.19  -0.03 -0.04  7.802322       5.237996 
1 1 1 26  3  18 o 58.315  3.6832 51.821  183.000 183.000 40.088   6.0132  28.873   6.0132  -0.32  -0.02  -0.03 -0.00  9.616077       7.366299 
1 1 1 26  3  19 o 89.742  2.9150 86.235  38.400  38.400  78.840   7.3972  83.040   7.3972  0.27   0.21   -0.09 -0.39  -2.339897      5.830040 
1 1 1 26  3  20 o 73.529  3.5817 68.531  190.500 190.500 56.553   7.4450  52.496   7.4450  -0.15  -0.03  -0.07 -0.03  2.758453       7.163343 
1 1 1 26  3  21 o 109.682 4.6339 106.905 0.0000  0.0000  121.219  10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  3  22 o 106.552 3.8207 103.846 352.900 352.900 108.668  11.502  121.124  11.502  0.17   -0.02  -0.02 0.01   -5.845032      7.641318 
1 1 1 26  3  23 o 29.840  10.087 19.862  0.0000  0.0000  8.7812   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  3  24 o 92.710  4.6072 89.867  0.0000  0.0000  86.762   8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  3  25 o 79.707  6.7957 73.104  0.0000  0.0000  65.000   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  3  26 o 113.963 6.1978 111.077 0.0000  0.0000  132.434  14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  3  27 o 114.817 8.7703 111.911 0.0000  0.0000  137.970  20.140  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  3  28 o 113.853 10.081 110.969 0.0000  0.0000  137.970  22.955  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  3  29 o 22.005  10.997 2.9000  0.0000  0.0000  -49.0604 20.187  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  3  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  3  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  3  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  4  0  o 131.741 1.8877 127.321 94.700  94.700  188.653  7.0154  159.446  7.0154  -0.23  2.78   0.74  0.12   11.08506       3.775481 
1 1 1 26  4  1  o 72.615  1.5465 67.786  246.200 246.200 40.375   3.1021  66.814   3.1021  -2.68  -6.08  0.96  -1.05  -18.20509      3.092968 
1 1 1 26  4  2  o 124.273 2.0373 119.253 86.800  86.800  159.446  7.1586  149.901  7.1586  0.02   0.28   0.06  -0.01  3.840240       4.074656 
1 1 1 26  4  3  o 321.183 3.5410 313.063 184.600 184.600 1022.73  32.166  1048.69  32.166  -0.18  -0.01  -0.04 -0.01  -4.041565      7.081991 
1 1 1 26  4  4  o 158.512 2.1319 154.442 93.500  93.500  236.425  9.5448  267.303  9.5448  -0.09  1.40   0.27  0.03   -9.739807      4.263891 
1 1 1 26  4  5  o 232.139 3.3441 226.054 73.800  73.800  529.165  21.953  552.645  21.953  0.27   0.94   0.62  -0.40  -5.057388      6.688219 
1 1 1 26  4  6  o 169.044 2.7342 164.751 245.000 245.000 314.215  13.029  259.953  13.029  -0.79  -1.69  0.14  -0.16  16.04971       5.468306 
1 1 1 26  4  7  o 118.674 2.3606 114.837 221.600 221.600 144.031  7.9222  138.161  7.9222  -0.50  -0.44  -0.12 -0.99  2.473198       4.721147 
1 1 1 26  4  8  o 175.434 2.7519 170.328 174.400 174.400 319.035  13.649  298.180  13.649  -0.20  0.02   -0.02 0.00   5.943939       5.503786 
1 1 1 26  4  9  o 157.417 2.3906 153.419 320.300 320.300 221.535  10.595  276.561  10.595  1.59   -1.32  -0.04 0.22   -17.47777      4.781159 
1 1 1 26  4  10 o 188.375 3.0824 183.656 207.800 207.800 344.902  16.417  367.428  16.417  -0.40  -0.21  -0.06 -0.09  -5.978958      6.164842 
1 1 1 26  4  11 o 217.379 2.9927 212.046 244.400 244.400 445.170  18.374  503.871  18.374  -1.00  -2.09  0.36  -0.44  -13.50191      5.985410 
1 1 1 26  4  12 o 105.460 2.4547 101.590 203.200 203.200 94.637   7.2541  129.666  7.2541  -2.03  -0.87  -0.20 -0.21  -16.60801      4.909342 
1 1 1 26  4  13 o 185.001 2.7370 180.471 43.200  43.200  353.301  14.317  333.400  14.317  0.58   0.55   -0.02 -0.39  5.378601       5.474030 
1 1 1 26  4  14 o 144.927 2.6431 141.232 95.400  95.400  214.377  10.833  206.979  10.833  -0.01  0.13   0.04  0.01   2.552063       5.286273 
1 1 1 26  4  15 o 241.525 3.2347 235.403 101.000 101.000 580.086  22.096  592.160  22.096  -0.02  0.11   0.04  0.02   -2.499573      6.469329 
1 1 1 26  4  16 o 72.685  2.5724 67.805  13.000  13.000  45.863   5.2496  60.657   5.2496  1.17   0.27   -0.21 -0.10  -10.17709      5.144756 
1 1 1 26  4  17 o 85.992  2.8682 82.403  76.000  76.000  63.807   6.9200  85.522   6.9200  0.46   1.83   0.37  -0.19  -12.62585      5.736493 
1 1 1 26  4  18 o 165.342 2.6244 161.232 53.700  53.700  263.198  12.265  285.915  12.265  0.56   0.76   0.10  -0.31  -6.869598      5.248729 
1 1 1 26  4  19 o 127.810 2.4749 123.438 264.800 264.800 177.629  8.9244  150.856  8.9244  -0.07  -0.81  0.10  -0.02  10.47380       4.949849 
1 1 1 26  4  20 o 113.503 3.5461 109.606 275.000 275.000 140.166  11.358  120.121  11.358  0.03   -0.32  0.03  0.01   8.829781       7.092162 
1 1 1 26  4  21 o 143.585 3.3777 139.928 83.200  83.200  221.153  13.697  195.096  13.697  0.08   0.68   0.12  -0.03  9.073868       6.755338 
1 1 1 26  4  22 o 196.506 3.4088 191.571 60.300  60.300  390.288  18.946  389.428  18.946  0.01   0.01   0.06  -0.11  0.2185669      6.817691 
1 1 1 26  4  23 o 36.688  9.5387 33.109  0.0000  0.0000  14.508   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  4  24 f 21.575  9.2045 11.967  0.0000  0.0000  0.3341   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  4  25 o 44.627  10.076 11.257  0.0000  0.0000  21.667   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  4  26 o 36.944  10.408 29.905  0.0000  0.0000  14.938   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  4  27 o 170.108 5.5129 165.800 0.0000  0.0000  294.792  18.756  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  4  28 o 54.645  15.819 51.275  0.0000  0.0000  36.127   18.278  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  4  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  4  30 o 136.523 10.627 133.066 0.0000  0.0000  202.636  29.016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  4  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  4  32 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  5  0  o 82.933  1.7726 74.900  216.100 216.100 64.666   4.1520  73.161   4.1520  -0.69  -0.50  -0.10 -0.30  -5.121567      3.545179 
1 1 1 26  5  1  o 179.868 2.4699 175.145 48.100  48.100  306.770  12.551  342.039  12.551  0.88   0.98   0.03  -0.26  -9.803879      4.939775 
1 1 1 26  5  2  o 190.989 2.4769 186.033 248.700 248.700 387.376  13.363  344.234  13.363  -0.56  -1.43  0.20  -0.18  11.29451       4.953834 
1 1 1 26  5  3  o 58.123  2.7315 49.763  81.000  81.000  32.166   4.4861  35.602   4.4861  0.11   0.71   0.90  -0.29  -2.955936      5.462948 
1 1 1 26  5  4  o 103.836 2.1487 98.733  233.200 233.200 125.658  6.2519  91.630   6.2519  -1.56  -2.09  0.09  -0.32  16.38512       4.297401 
1 1 1 26  5  5  f 124.397 2.3366 118.592 288.000 288.000 177.486  8.1608  134.057  8.1608  0.60   -1.85  0.16  0.12   17.45576       4.673242 
1 1 1 26  5  6  o 201.252 3.0895 196.141 76.900  76.900  431.044  17.562  382.270  17.562  0.15   0.66   0.06  -0.03  12.11766       6.179048 
1 1 1 26  5  7  o 127.152 2.3237 122.241 85.300  85.300  168.657  8.3517  155.437  8.3517  0.04   0.54   0.17  -0.03  5.198341       4.647410 
1 1 1 26  5  8  o 69.632  2.5004 63.910  67.300  67.300  52.019   4.9156  45.290   4.9156  0.25   0.61   0.21  -0.22  4.831871       5.000726 
1 1 1 26  5  9  o 68.601  2.4964 62.393  282.000 282.000 38.275   4.7724  56.983   4.7724  0.42   -1.98  0.33  0.15   -13.63531      4.992739 
1 1 1 26  5  10 o 223.718 2.9657 218.051 250.400 250.400 482.872  18.756  521.720  18.756  -0.10  -0.27  0.02  -0.01  -8.682205      5.931424 
1 1 1 26  5  11 o 44.092  3.6472 18.624  56.800  56.800  24.817   4.4383  14.890   4.4383  0.36   0.55   0.03  -0.07  11.25664       7.294373 
1 1 1 26  5  12 f 113.201 2.0892 109.196 72.600  72.600  121.362  6.6814  135.584  6.6814  0.16   0.50   0.08  -0.06  -6.281631      4.178316 
1 1 1 26  5  13 o 124.420 2.5028 121.184 161.900 161.900 141.645  8.7812  169.421  8.7812  -1.29  0.42   -0.20 0.15   -11.16196      5.005661 
1 1 1 26  5  14 f 159.442 2.6774 155.348 250.700 250.700 255.706  12.074  254.417  12.074  -0.02  -0.05  0.21  -0.17  0.4040833      5.354772 
1 1 1 26  5  15 o 107.119 2.4258 102.386 281.600 281.600 116.160  7.3495  114.013  7.3495  0.02   -0.11  0.20  0.08   1.002426       4.851656 
1 1 1 26  5  16 o 82.201  2.7096 77.434  243.000 243.000 68.675   6.2996  67.005   6.2996  -0.04  -0.08  0.08  -0.11  1.016014       5.419298 
1 1 1 26  5  17 o 41.817  5.8774 38.178  0.0000  0.0000  17.658   4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  5  18 o 119.509 2.6347 115.624 79.000  79.000  157.108  8.8767  130.382  8.8767  0.12   0.63   0.05  -0.02  11.18134       5.269395 
1 1 1 26  5  19 o 72.674  3.9318 69.009  141.800 141.800 57.364   8.0654  49.538   8.0654  -0.29  0.23   -0.03 0.12   5.384819       7.863644 
1 1 1 26  5  20 o 137.702 3.4555 134.334 248.600 248.600 190.276  13.458  192.328  13.458  -0.03  -0.09  0.26  -0.24  -0.7451172     6.910923 
1 1 1 26  5  21 o 137.073 3.3360 133.626 254.900 254.900 187.747  12.933  191.469  12.933  -0.02  -0.09  0.08  -0.05  -1.357849      6.672010 
1 1 1 26  5  22 o 108.233 3.2427 105.535 62.200  62.200  119.406  9.9266  117.019  9.9266  0.04   0.07   0.05  -0.08  1.102356       6.485499 
1 1 1 26  5  23 o 99.484  5.1810 96.907  0.0000  0.0000  100.221  10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  5  24 o 50.799  6.2005 46.592  0.0000  0.0000  26.296   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  5  25 o 95.334  5.4065 91.473  0.0000  0.0000  92.346   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  5  26 o 63.014  6.0967 59.092  0.0000  0.0000  40.613   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  5  27 f 74.154  6.7897 71.743  0.0000  0.0000  56.648   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  5  28 o 30.314  11.246 23.600  0.0000  0.0000  8.3994   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  5  29 o 133.537 12.133 130.155 0.0000  0.0000  197.482  32.405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  5  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  5  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 26  6  0  o 123.044 1.6736 117.928 207.200 207.200 156.153  5.8223  146.990  5.8223  -0.18  -0.09  -0.02 -0.03  3.723473       3.347111 
1 1 1 26  6  1  o 67.343  2.4221 60.729  85.300  85.300  39.468   4.5815  51.828   4.5815  0.03   0.37   0.03  -0.00  -9.177288      4.844263 
1 1 1 26  6  2  o 19.320  6.3795 8.1646  0.0000  0.0000  3.5793   2.8634  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  6  3  o 111.028 1.9605 106.459 332.000 332.000 124.321  6.1564  122.555  6.1564  0.04   -0.02  -0.02 0.04   0.7951965      3.920921 
1 1 1 26  6  4  o 242.874 3.2937 236.746 351.700 351.700 606.764  22.621  577.748  22.621  0.28   -0.04  -0.05 0.01   5.973557       6.587475 
1 1 1 26  6  5  o 293.074 3.9151 285.657 79.500  79.500  872.062  32.452  855.406  32.452  0.01   0.04   0.00  -0.00  2.841583       7.830128 
1 1 1 26  6  6  o 72.541  2.4856 65.727  263.800 263.800 45.290   5.0588  60.753   5.0588  -0.13  -1.21  0.21  -0.05  -10.65790      4.971260 
1 1 1 26  6  7  o 186.154 2.3965 181.416 312.000 312.000 325.717  12.599  369.480  12.599  0.99   -1.10  0.03  0.25   -11.75450      4.792952 
1 1 1 26  6  8  o 135.788 2.2258 132.323 104.300 104.300 192.853  8.5426  176.770  8.5426  -0.10  0.41   0.07  0.04   5.922089       4.451668 
1 1 1 26  6  9  o 149.876 2.3306 146.014 297.300 297.300 222.156  9.8789  228.073  9.8789  0.07   -0.14  0.06  0.09   -1.974243      4.661111 
1 1 1 26  6  10 o 50.983  4.2054 45.869  293.100 293.100 35.411   5.8223  18.326   5.8223  0.53   -1.23  0.12  0.13   16.75589       8.410745 
1 1 1 26  6  11 o 115.694 2.1442 112.623 157.700 157.700 131.528  7.0154  136.730  7.0154  -0.19  0.08   -0.09 0.09   -2.248146      4.288352 
1 1 1 26  6  12 o 106.813 2.6006 102.540 108.800 108.800 103.227  7.8267  126.230  7.8267  -0.58  1.70   0.38  0.29   -10.76785      5.201115 
1 1 1 26  6  13 o 136.952 2.4234 133.247 123.500 123.500 170.279  9.3539  206.788  9.3539  -0.66  0.99   0.05  0.12   -13.32913      4.846792 
1 1 1 26  6  14 o 259.968 3.4270 253.370 343.300 343.300 674.962  25.198  685.031  25.198  0.10   -0.03  -0.06 0.04   -1.936707      6.854019 
1 1 1 26  6  15 o 91.310  2.7438 87.169  25.200  25.200  76.120   7.0632  91.678   7.0632  0.48   0.23   -0.04 -0.05  -8.519386      5.487638 
1 1 1 26  6  16 o 122.102 2.5403 118.898 127.100 127.100 166.462  8.7335  133.723  8.7335  -1.63  2.16   0.18  0.66   13.40632       5.080608 
1 1 1 26  6  17 o 80.914  2.7868 74.247  162.300 162.300 73.400   6.3473  58.605   6.3473  -0.39  0.12   -0.03 0.02   9.142082       5.573525 
1 1 1 26  6  18 f 67.469  3.7282 63.868  278.800 278.800 44.288   7.1109  47.676   7.1109  0.03   -0.16  0.10  0.03   -2.511093      7.456450 
1 1 1 26  6  19 o 184.905 3.5429 180.237 23.700  23.700  359.505  18.517  331.062  18.517  0.29   0.13   -0.03 -0.03  7.691406       7.085783 
1 1 1 26  6  20 o 106.622 3.2187 103.721 153.000 153.000 106.663  9.6880  122.937  9.6880  -0.51  0.26   -0.07 0.09   -7.631569      6.437322 
1 1 1 26  6  21 o 96.797  4.9303 93.762  0.0000  0.0000  94.685   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  6  22 o 71.468  4.6076 67.082  0.0000  0.0000  51.590   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  6  23 o 19.728  8.9893 9.4622  0.0000  0.0000  -4.5338  7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  6  24 o 112.137 4.8730 108.483 0.0000  0.0000  127.376  10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  6  25 o 16.415  8.0546 2.6095  0.0000  0.0000  -17.0375 9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  6  26 f 28.844  9.7796 24.217  0.0000  0.0000  8.3994   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  6  27 o 35.546  11.366 27.931  0.0000  0.0000  13.745   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  6  28 o 45.282  10.697 35.518  0.0000  0.0000  22.955   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  6  29 o 30.787  11.866 16.075  0.0000  0.0000  8.2085   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  6  30 o 39.786  13.633 30.053  0.0000  0.0000  17.801   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  7  0  o 103.966 1.5691 99.928  181.100 181.100 93.873   4.5815  123.510  4.5815  -2.94  -0.06  -0.54 -0.02  -14.25308      3.138102 
1 1 1 26  7  1  o 131.653 2.0903 126.163 232.400 232.400 180.636  7.7790  166.700  7.7790  -0.16  -0.21  0.01  -0.03  5.292511       4.180651 
1 1 1 26  7  2  o 79.983  2.0253 73.642  287.300 287.300 64.762   4.5815  63.378   4.5815  0.02   -0.06  0.06  0.04   0.8651810      4.050567 
1 1 1 26  7  3  o 204.216 2.6697 199.070 225.600 225.600 431.426  15.415  405.034  15.415  -0.33  -0.34  0.00  -0.09  6.461639       5.339474 
1 1 1 26  7  4  o 56.754  2.7517 49.928  171.700 171.700 36.509   4.3906  28.348   4.3906  -0.45  0.06   -0.07 0.02   7.189686       5.503410 
1 1 1 26  7  5  o 119.925 2.5192 116.092 130.100 130.100 148.279  8.5426  140.118  8.5426  -0.10  0.12   0.01  0.03   3.402451       5.038441 
1 1 1 26  7  6  o 276.745 3.6662 269.770 87.200  87.200  798.615  28.682  741.823  28.682  0.03   0.60   0.08  -0.01  10.26065       7.332324 
1 1 1 26  7  7  o 93.607  2.6858 86.641  281.400 281.400 87.287   7.1109  88.480   7.1109  0.01   -0.03  0.03  0.01   -0.6372910     5.371644 
1 1 1 26  7  8  o 117.877 2.1233 113.307 5.6000  5.6000  150.235  7.0632  128.616  7.0632  0.74   0.07   -0.10 -0.02  9.170135       4.246588 
1 1 1 26  7  9  o 61.122  3.0816 55.580  96.100  96.100  33.073   5.2974  42.236   5.2974  -0.03  0.26   0.02  0.01   -7.495701      6.163110 
1 1 1 26  7  10 o 282.450 3.2166 275.310 101.300 101.300 764.206  25.676  839.896  25.676  -0.16  0.78   0.07  0.03   -13.39893      6.433249 
1 1 1 26  7  11 o 96.311  2.2269 91.051  312.200 312.200 97.500   6.0610  88.576   6.0610  0.18   -0.20  0.00  0.05   4.633118       4.453767 
1 1 1 26  7  12 o 41.173  6.3751 32.617  0.0000  0.0000  17.133   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  7  13 o 85.589  2.2731 82.042  42.400  42.400  79.747   5.4883  67.434   5.4883  0.30   0.28   -0.00 -0.05  7.192978       4.546240 
1 1 1 26  7  14 o 219.253 2.8937 213.723 157.700 157.700 488.361  17.944  477.718  17.944  -0.27  0.11   -0.20 0.20   2.426987       5.787432 
1 1 1 26  7  15 o 87.794  2.6330 84.662  280.700 280.700 77.170   6.5382  77.647   6.5382  0.00   -0.01  0.01  0.00   -0.2717972     5.266007 
1 1 1 26  7  16 o 95.215  2.5906 92.192  308.500 308.500 85.808   6.9677  96.498   6.9677  0.05   -0.07  0.00  0.00   -5.613724      5.181279 
1 1 1 26  7  17 o 104.351 3.1588 101.210 228.200 228.200 117.401  9.3062  102.225  9.3062  -0.13  -0.15  0.00  -0.01  7.271713       6.317574 
1 1 1 26  7  18 o 91.636  3.7489 87.752  351.500 351.500 97.500   9.6403  73.161   9.6403  1.23   -0.18  -0.20 0.06   13.28040       7.497746 
1 1 1 26  7  19 o 42.305  7.5477 36.775  0.0000  0.0000  18.851   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  7  20 o 74.458  5.2878 70.723  0.0000  0.0000  56.124   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  7  21 o 63.799  7.1064 60.932  0.0000  0.0000  41.711   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  7  22 o 46.166  8.3713 40.967  0.0000  0.0000  22.669   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  7  23 o 77.467  5.6369 75.227  0.0000  0.0000  61.087   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  7  24 o 54.762  8.1484 45.532  0.0000  0.0000  31.212   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  7  25 o 33.023  11.349 26.954  0.0000  0.0000  11.215   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  7  26 o 38.187  10.896 33.644  0.0000  0.0000  16.226   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  7  27 o 41.714  10.382 38.076  0.0000  0.0000  19.424   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  7  28 o 29.554  11.245 18.479  0.0000  0.0000  7.6836   9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  7  29 o 38.343  11.348 13.627  0.0000  0.0000  16.608   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  7  30 o 59.725  6.9518 51.961  0.0000  0.0000  37.177   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  8  0  o 132.050 2.1601 128.681 83.100  83.100  169.755  8.0654  179.729  8.0654  0.02   0.20   0.04  -0.01  -3.776718      4.320203 
1 1 1 26  8  1  o 173.514 2.5481 169.011 194.200 194.200 307.295  12.504  296.510  12.504  -0.34  -0.09  -0.19 -0.10  3.108017       5.096157 
1 1 1 26  8  2  o 149.029 2.1781 145.193 226.300 226.300 238.859  9.1630  206.788  9.1630  -0.83  -0.87  0.01  -0.19  10.75987       4.356157 
1 1 1 26  8  3  o 278.599 3.2656 271.550 330.200 330.200 755.090  25.723  804.676  25.723  0.40   -0.23  -0.03 0.05   -8.899048      6.531277 
1 1 1 26  8  4  o 69.532  2.7709 53.949  86.900  86.900  51.733   5.4405  45.386   5.4405  0.00   0.06   0.00  -0.00  4.564293       5.541708 
1 1 1 26  8  5  o 147.803 2.4773 144.085 242.200 242.200 217.431  10.356  220.676  10.356  -0.03  -0.06  0.03  -0.05  -1.097824      4.954597 
1 1 1 26  8  6  o 56.180  2.6583 51.027  259.900 259.900 27.871   4.1997  35.698   4.1997  -0.10  -0.54  0.10  -0.04  -6.965736      5.316502 
1 1 1 26  8  7  o 202.569 2.7664 197.424 262.600 262.600 399.021  15.844  424.840  15.844  -0.04  -0.30  0.04  -0.01  -6.372833      5.532853 
1 1 1 26  8  8  o 140.401 2.2853 136.846 162.800 162.800 207.075  9.0676  188.415  9.0676  -0.19  0.06   -0.01 0.01   6.645294       4.570578 
1 1 1 26  8  9  o 67.546  2.8115 61.167  102.000 102.000 51.160   5.3451  40.756   5.3451  -0.04  0.21   0.01  0.01   7.701351       5.622921 
1 1 1 26  8  10 o 176.501 2.4569 172.057 81.500  81.500  311.256  12.265  313.833  12.265  0.01   0.08   0.21  -0.06  -0.7300568     4.913722 
1 1 1 26  8  11 o 52.985  3.0110 47.860  341.700 341.700 31.832   4.4861  24.817   4.4861  0.16   -0.05  -0.01 0.01   6.620201       6.022004 
1 1 1 26  8  12 o 62.173  2.9420 54.572  271.800 271.800 46.388   5.1065  31.975   5.1065  0.03   -0.96  0.13  0.01   11.59081       5.884016 
1 1 1 26  8  13 f 206.602 2.8177 201.367 296.700 296.700 432.476  16.465  425.508  16.465  0.03   -0.06  0.01  0.02   1.686264       5.635301 
1 1 1 26  8  14 o 176.710 2.7066 172.241 274.700 274.700 293.694  13.506  334.641  13.506  0.05   -0.61  0.05  0.01   -11.58603      5.413141 
1 1 1 26  8  15 o 176.138 2.9220 171.667 257.200 257.200 316.745  14.556  307.629  14.556  -0.02  -0.09  0.02  -0.01  2.587540       5.843927 
1 1 1 26  8  16 o 64.811  3.4244 61.730  259.400 259.400 38.132   6.2519  46.865   6.2519  -0.13  -0.71  0.24  -0.09  -6.737713      6.848711 
1 1 1 26  8  17 o 163.614 3.6844 159.471 305.600 305.600 306.723  16.942  236.950  16.942  0.19   -0.26  0.00  0.01   21.32231       7.368820 
1 1 1 26  8  18 o 159.688 3.6268 155.612 49.000  49.000  300.041  16.226  218.910  16.226  1.15   1.32   0.01  -0.10  25.40291       7.253611 
1 1 1 26  8  19 f 117.093 4.8909 114.130 0.0000  0.0000  138.639  11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  8  20 o 98.796  3.2965 95.932  77.600  77.600  97.214   9.2107  100.125  9.2107  0.02   0.07   0.04  -0.02  -1.473335      6.592923 
1 1 1 26  8  21 f 164.712 5.1864 160.541 0.0000  0.0000  275.034  17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  8  22 o 95.459  5.6744 90.610  0.0000  0.0000  92.871   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  8  23 o 21.166  9.1058 15.221  0.0000  0.0000  0.0477   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  8  24 o 79.332  6.1060 76.104  0.0000  0.0000  64.523   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  8  25 o 70.343  6.9880 63.593  0.0000  0.0000  51.112   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  8  26 o 48.055  10.147 44.065  0.0000  0.0000  25.628   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  8  27 o 51.313  5.9059 45.565  0.0000  0.0000  27.060   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  8  28 o 39.394  11.767 8.6829  0.0000  0.0000  17.658   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  9  0  o 91.744  2.1150 87.779  237.700 237.700 84.519   5.4883  84.185   5.4883  -0.00  -0.01  0.01  -0.02  0.1820602      4.230028 
1 1 1 26  9  1  o 70.706  3.2002 66.529  168.700 168.700 57.937   6.3473  43.095   6.3473  -1.25  0.25   -0.28 0.12   10.49564       6.400402 
1 1 1 26  9  2  o 138.042 2.2177 134.509 12.500  12.500  176.054  8.6381  206.598  8.6381  0.83   0.18   -0.08 -0.04  -11.06308      4.435430 
1 1 1 26  9  3  o 46.747  3.4686 41.242  297.500 297.500 20.855   4.5815  23.146   4.5815  0.08   -0.15  0.06  0.09   -2.450165      6.937254 
1 1 1 26  9  4  o 79.693  2.1386 72.354  300.600 300.600 62.662   4.8201  64.666   4.8201  0.04   -0.07  0.03  0.06   -1.257584      4.277260 
1 1 1 26  9  5  o 61.097  2.6970 56.472  247.700 247.700 29.923   4.5815  45.863   4.5815  -0.56  -1.36  0.16  -0.16  -13.04473      5.394032 
1 1 1 26  9  6  o 44.593  3.6435 32.415  220.500 220.500 18.278   4.5815  21.858   4.5815  -0.16  -0.14  -0.01 -0.07  -4.013287      7.286937 
1 1 1 26  9  7  o 74.255  2.3859 67.863  168.000 168.000 55.217   5.0110  55.408   5.0110  -0.00  0.00   -0.02 0.01   -0.1285400     4.771833 
1 1 1 26  9  8  o 69.648  2.6407 64.615  138.600 138.600 48.297   5.2019  49.108   5.2019  -0.05  0.04   -0.03 0.23   -0.5824432     5.281401 
1 1 1 26  9  9  o 135.821 2.2860 132.220 89.300  89.300  163.312  8.7335  208.125  8.7335  0.03   2.55   0.37  -0.01  -16.49711      4.572064 
1 1 1 26  9  10 o 265.721 3.0679 258.960 283.300 283.300 729.940  23.051  690.854  23.051  0.16   -0.67  0.16  0.08   7.354706       6.135768 
1 1 1 26  9  11 o 98.457  2.2965 94.817  106.700 106.700 96.307   6.3950  98.264   6.3950  -0.03  0.09   0.11  0.07   -0.9936752     4.593031 
1 1 1 26  9  12 o 184.502 2.7484 179.814 320.200 320.200 319.370  14.317  365.901  14.317  0.74   -0.62  -0.02 0.10   -12.60989      5.496722 
1 1 1 26  9  13 o 56.227  3.1653 52.851  235.900 235.900 26.010   4.9633  38.275   4.9633  -0.45  -0.67  0.04  -0.10  -10.90674      6.330647 
1 1 1 26  9  14 o 90.215  3.3621 88.059  118.200 118.200 91.010   8.5426  73.686   8.5426  -0.60  1.12   0.21  0.32   9.601425       6.724226 
1 1 1 26  9  15 o 93.622  2.7478 90.812  84.500  84.500  96.307   7.2541  80.463   7.2541  0.06   0.63   0.10  -0.02  8.461929       5.495673 
1 1 1 26  9  16 o 44.988  6.9484 37.889  0.0000  0.0000  20.665   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  9  17 o 55.869  5.4242 48.113  0.0000  0.0000  31.641   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  9  18 o 123.200 4.8615 120.079 0.0000  0.0000  153.576  11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  9  19 o 19.957  8.8897 11.677  0.0000  0.0000  -2.3862  7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  9  20 o 90.674  5.4212 87.029  0.0000  0.0000  83.613   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  9  21 o 61.821  6.5618 58.601  0.0000  0.0000  39.229   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  9  22 f 92.824  5.5270 89.473  0.0000  0.0000  87.860   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  9  23 o 58.313  7.7749 54.030  0.0000  0.0000  35.411   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  9  24 o 119.755 5.0611 116.722 0.0000  0.0000  145.940  12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  9  25 o 89.881  5.9203 87.606  0.0000  0.0000  82.992   10.642  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  9  26 o 105.943 4.7074 103.260 0.0000  0.0000  114.204  9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  9  27 o 125.454 5.7062 122.278 0.0000  0.0000  161.594  14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  10 0  o 71.495  2.6924 63.981  336.300 336.300 49.108   5.4405  53.594   5.4405  0.31   -0.14  -0.14 0.15   -3.137306      5.384720 
1 1 1 26  10 1  o 121.457 2.1540 117.751 137.500 137.500 152.383  7.3972  143.506  7.3972  -0.59  0.54   -0.06 0.71   3.654228       4.308017 
1 1 1 26  10 2  o 179.676 2.3760 175.122 294.600 294.600 320.038  12.074  327.769  12.074  0.02   -0.05  0.01  0.01   -2.151443      4.751995 
1 1 1 26  10 3  o 103.316 2.3914 98.192  233.900 233.900 97.882   6.9677  116.733  6.9677  -0.65  -0.90  0.07  -0.23  -9.123001      4.782762 
1 1 1 26  10 4  o 168.981 2.5369 164.800 174.100 174.100 279.329  12.122  294.076  12.122  -0.53  0.05   -0.24 0.05   -4.363434      5.073731 
1 1 1 26  10 5  o 154.133 2.3771 150.075 159.700 159.700 210.988  10.308  267.493  10.308  -3.32  1.23   -0.45 0.39   -18.33000      4.754275 
1 1 1 26  10 6  o 44.026  3.2746 37.228  142.200 142.200 15.606   4.0088  23.862   4.0088  -0.54  0.42   -0.03 0.11   -9.376522      6.549244 
1 1 1 26  10 7  o 57.899  2.9236 53.090  117.500 117.500 30.687   4.7724  36.891   4.7724  -0.32  0.61   0.18  0.26   -5.357738      5.847207 
1 1 1 26  10 8  o 53.190  3.6860 47.600  46.700  46.700  24.053   5.4883  33.455   5.4883  0.38   0.41   0.01  -0.10  -8.837742      7.372066 
1 1 1 26  10 9  o 186.665 2.4952 181.946 16.700  16.700  342.802  13.172  357.310  13.172  0.14   0.04   -0.02 -0.01  -3.886139      4.990453 
1 1 1 26  10 10 o 109.332 2.2998 106.351 182.800 182.800 122.174  7.1109  117.879  7.1109  -0.19  -0.01  -0.14 -0.01  1.964272       4.599525 
1 1 1 26  10 11 o 161.503 2.4250 157.344 107.600 107.600 271.407  11.072  252.890  11.072  -0.23  0.73   0.24  0.17   5.732666       4.849918 
1 1 1 26  10 12 o 131.390 3.0184 128.087 122.400 122.400 177.915  11.215  170.041  11.215  -0.12  0.18   0.04  0.09   2.996597       6.036896 
1 1 1 26  10 13 o 95.302  2.8753 92.783  115.600 115.600 105.804  7.6836  78.172   7.6836  -0.60  1.25   0.09  0.11   14.49718       5.750670 
1 1 1 26  10 14 o 102.239 2.7453 99.559  274.400 274.400 97.596   7.9222  113.154  7.9222  0.04   -0.54  0.08  0.01   -7.608673      5.490561 
1 1 1 26  10 15 o 123.404 2.7649 120.255 61.400  61.400  145.368  9.6403  161.689  9.6403  0.28   0.51   0.07  -0.10  -6.613068      5.529822 
1 1 1 26  10 16 o 52.788  5.2888 49.566  0.0000  0.0000  28.253   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  10 17 o 100.766 4.3336 97.158  0.0000  0.0000  102.511  8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  10 18 o 30.016  9.8142 19.470  0.0000  0.0000  9.3062   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  10 19 o 37.275  9.2503 30.965  0.0000  0.0000  15.176   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  10 20 o 33.366  10.207 25.425  0.0000  0.0000  12.026   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  10 21 o 24.171  10.084 16.011  0.0000  0.0000  2.1476   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  10 22 o 64.249  6.1281 61.025  0.0000  0.0000  42.331   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  10 23 o 79.928  5.3141 75.653  0.0000  0.0000  65.239   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  10 24 o 96.626  6.2479 92.973  0.0000  0.0000  96.259   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  10 25 o 86.179  4.9840 82.371  0.0000  0.0000  75.738   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  10 26 o 51.173  10.105 45.612  0.0000  0.0000  29.255   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  11 0  o 63.663  2.8028 58.942  229.800 229.800 35.364   5.0110  46.531   5.0110  -0.42  -0.50  0.02  -0.10  -8.770748      5.605556 
1 1 1 26  11 1  o 78.845  2.3123 74.961  49.300  49.300  64.571   5.1542  60.276   5.1542  0.14   0.16   0.01  -0.09  2.723816       4.624533 
1 1 1 26  11 2  o 72.862  2.4554 68.422  320.500 320.500 54.835   5.0588  51.828   5.0588  0.23   -0.19  -0.06 0.33   2.063240       4.910887 
1 1 1 26  11 3  o 104.928 2.2995 102.524 348.500 348.500 110.577  6.8245  110.481  6.8245  0.01   -0.00  -0.54 0.23   0.4548645E-01  4.599019 
1 1 1 26  11 4  o 148.044 2.2596 144.167 111.600 111.600 207.313  9.4494  233.084  9.4494  -0.44  1.10   0.21  0.20   -8.703812      4.519178 
1 1 1 26  11 5  o 109.781 2.7980 106.216 168.100 168.100 118.213  8.6858  124.321  8.6858  -0.22  0.05   -0.10 0.05   -2.782204      5.595901 
1 1 1 26  11 6  o 35.021  4.4289 28.175  0.0000  0.0000  12.361   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  11 7  o 137.864 2.3640 134.294 167.800 167.800 199.821  9.2107  182.258  9.2107  -0.71  0.15   -0.19 0.09   6.369492       4.727997 
1 1 1 26  11 8  o 102.544 2.1237 99.986  335.300 335.300 101.700  6.1564  109.479  6.1564  0.34   -0.16  -0.09 0.11   -3.793007      4.247411 
1 1 1 26  11 9  f 109.946 2.3336 107.252 174.700 174.700 125.467  7.2541  117.497  7.2541  -0.70  0.06   -0.50 0.09   3.624466       4.667264 
1 1 1 26  11 10 o 131.160 2.4736 127.819 308.700 308.700 162.357  9.1630  183.881  9.1630  0.41   -0.51  0.02  0.09   -8.205086      4.947213 
1 1 1 26  11 11 o 55.268  3.4534 50.657  349.900 349.900 29.303   5.3928  32.500   5.3928  0.07   -0.01  -0.01 0.00   -2.892719      6.906707 
1 1 1 26  11 12 o 108.010 2.7847 105.301 82.500  82.500  140.022  8.3994  97.023   8.3994  0.18   1.35   0.07  -0.02  19.90529       5.569428 
1 1 1 26  11 13 o 203.094 4.1592 197.951 0.0000  0.0000  416.011  16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  11 14 o 79.537  3.1462 75.328  19.000  19.000  68.675   7.0632  59.273   7.0632  0.30   0.10   -0.04 -0.03  5.910233       6.292377 
1 1 1 26  11 15 o 122.766 3.7514 119.658 0.0000  0.0000  151.906  9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  11 16 o 80.757  3.1912 75.383  0.0000  0.0000  65.621   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  11 17 o 98.047  3.1882 95.551  0.0000  0.0000  96.737   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  11 18 o 54.793  5.5743 49.661  0.0000  0.0000  30.639   6.1087  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  11 19 o 25.979  9.3090 9.2102  0.0000  0.0000  6.2996   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  11 20 o 69.828  5.3993 64.942  0.0000  0.0000  49.728   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  11 21 o 65.185  6.1865 62.208  0.0000  0.0000  43.715   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  11 22 o 171.752 6.0019 167.403 0.0000  0.0000  303.430  20.617  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  11 23 o 68.581  6.9240 62.954  0.0000  0.0000  48.822   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  11 24 o 28.760  10.506 20.431  0.0000  0.0000  7.9222   7.8745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  12 0  o 60.275  2.5599 51.521  146.900 146.900 32.500   4.3429  40.804   4.3429  -0.66  0.43   -0.08 0.18   -6.888439      5.119837 
1 1 1 26  12 1  o 25.244  6.0293 12.073  0.0000  0.0000  6.7291   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  12 2  o 72.970  2.3598 63.972  297.000 297.000 55.551   4.8679  51.494   4.8679  0.19   -0.37  0.18  0.24   2.779594       4.719692 
1 1 1 26  12 3  o 54.901  2.7470 51.041  192.800 192.800 27.203   4.2474  33.645   4.2474  -0.28  -0.06  -0.03 -0.02  -5.867599      5.494058 
1 1 1 26  12 4  o 66.266  2.6012 62.586  214.200 214.200 52.162   4.8201  36.843   4.8201  -0.31  -0.21  -0.01 -0.01  11.55896       5.202497 
1 1 1 26  12 5  o 25.051  6.1365 13.965  0.0000  0.0000  6.6336   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  12 6  o 67.858  2.3381 63.484  151.800 151.800 47.676   4.4861  44.908   4.4861  -0.34  0.18   -0.26 0.39   2.039558       4.676243 
1 1 1 26  12 7  o 79.568  2.4207 76.480  26.000  26.000  53.690   5.3928  74.497   5.3928  1.45   0.71   -0.13 -0.16  -13.07539      4.841328 
1 1 1 26  12 8  o 108.915 2.3620 106.115 332.100 332.100 108.811  7.2541  130.239  7.2541  1.39   -0.74  -0.20 0.29   -9.837067      4.723970 
1 1 1 26  12 9  o 25.565  6.1359 21.611  0.0000  0.0000  6.9200   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  12 10 o 26.851  6.2444 17.931  0.0000  0.0000  7.6359   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  12 11 o 61.739  3.1693 59.284  0.0000  0.0000  38.322   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  12 12 o 103.025 3.2658 100.416 0.0000  0.0000  106.807  6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  12 13 o 20.609  6.8906 14.199  0.0000  0.0000  4.1520   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  12 14 o 74.331  3.5955 71.609  0.0000  0.0000  55.694   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  12 15 o 57.001  3.7258 53.537  0.0000  0.0000  32.786   4.2474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  12 16 o 37.379  5.1071 32.716  0.0000  0.0000  14.222   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  12 17 o 95.589  3.2203 93.048  0.0000  0.0000  92.012   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  12 18 o 31.835  6.7288 26.218  0.0000  0.0000  10.833   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  12 19 o 95.574  4.3942 93.154  0.0000  0.0000  92.728   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  12 20 o 37.202  9.0004 31.958  0.0000  0.0000  15.272   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  12 21 o 43.168  9.1259 38.880  0.0000  0.0000  20.521   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  12 22 o 26.293  9.9869 15.490  0.0000  0.0000  5.9178   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  13 0  o 32.276  5.0273 24.378  0.0000  0.0000  10.547   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  13 1  o 56.872  2.6179 51.589  19.300  19.300  35.364   4.1997  29.875   4.1997  0.10   0.04   -0.01 -0.00  4.825115       5.235767 
1 1 1 26  13 2  o 82.324  2.3825 78.396  69.100  69.100  63.187   5.5360  73.304   5.5360  0.23   0.59   0.11  -0.10  -6.144936      4.764989 
1 1 1 26  13 3  o 67.346  2.6043 65.061  150.900 150.900 38.847   4.9156  53.021   4.9156  -0.54  0.30   -0.03 0.04   -10.52330      5.208689 
1 1 1 26  13 4  o 156.157 2.3485 152.316 197.400 197.400 261.385  10.356  229.601  10.356  -1.66  -0.52  -0.32 -0.22  10.17699       4.696906 
1 1 1 26  13 5  o 71.179  2.5151 68.252  97.600  97.600  53.594   5.0588  48.488   5.0588  -0.01  0.10   0.01  0.00   3.587090       5.030290 
1 1 1 26  13 6  o 21.411  6.2817 9.0170  0.0000  0.0000  4.7724   2.8634  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  13 7  o 60.481  3.1563 56.029  0.0000  0.0000  36.795   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  13 8  o 45.553  3.9811 42.889  0.0000  0.0000  20.951   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  13 9  o 60.126  3.7305 56.575  0.0000  0.0000  36.461   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  13 10 o 55.093  3.5516 49.001  0.0000  0.0000  30.591   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  13 11 o 91.806  3.3529 89.172  0.0000  0.0000  84.901   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  13 12 o 108.512 2.8621 105.761 327.300 327.300 122.651  8.7812  115.540  8.7812  0.05   -0.03  -0.00 0.01   3.276535       5.724144 
1 1 1 26  13 13 o 69.633  3.8038 65.916  0.0000  0.0000  48.965   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  13 14 o 64.800  3.2037 60.001  0.0000  0.0000  42.284   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  13 15 o 25.285  7.0213 16.215  0.0000  0.0000  6.8245   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  13 16 o 73.165  3.5875 70.995  0.0000  0.0000  54.071   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  13 17 o 74.563  3.4563 70.091  0.0000  0.0000  56.124   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  13 18 o 84.588  3.6391 80.721  0.0000  0.0000  72.302   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  13 19 o 80.214  3.2425 76.990  0.0000  0.0000  64.905   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  14 0  o 36.982  4.3876 19.527  0.0000  0.0000  13.840   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  14 1  o 34.781  5.3513 24.019  0.0000  0.0000  12.313   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  14 2  f 86.746  2.2439 84.484  70.600  70.600  59.082   5.3928  94.398   5.3928  1.06   3.02   0.25  -0.20  -20.35577      4.487850 
1 1 1 26  14 3  o 54.341  3.2934 50.112  0.0000  0.0000  29.732   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  14 4  o 78.128  2.7994 72.580  320.000 320.000 54.930   6.1564  68.770   6.1564  0.22   -0.18  -0.00 0.02   -8.857193      5.598828 
1 1 1 26  14 5  o 15.874  6.5337 6.0445  0.0000  0.0000  0.9068   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  14 6  o 76.470  3.4013 73.612  0.0000  0.0000  58.939   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  14 7  o 48.941  3.8518 36.351  0.0000  0.0000  24.196   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  14 8  o 35.980  4.5098 29.458  0.0000  0.0000  13.124   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  14 9  o 53.992  3.5356 47.000  0.0000  0.0000  29.398   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  14 10 o 17.522  6.8557 6.9307  0.0000  0.0000  2.0044   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  14 11 o 91.547  3.7274 88.500  0.0000  0.0000  84.663   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  14 12 o 35.043  5.3112 29.281  0.0000  0.0000  12.551   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  14 13 o 23.864  7.1452 16.294  0.0000  0.0000  6.0132   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  14 14 o 26.079  6.5832 13.239  0.0000  0.0000  7.3018   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  14 15 o 24.011  6.6390 15.197  0.0000  0.0000  6.1564   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  14 16 o 30.720  6.4923 22.700  0.0000  0.0000  10.118   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  15 0  o 92.796  2.4931 89.997  277.100 277.100 90.962   6.5382  82.849   6.5382  0.05   -0.38  0.11  0.03   4.371452       4.986248 
1 1 1 26  15 1  o 103.808 2.7497 101.093 76.600  76.600  103.370  8.0654  114.586  8.0654  0.09   0.39   0.08  -0.04  -5.401886      5.499466 
1 1 1 26  15 2  o 70.354  3.4595 67.175  0.0000  0.0000  49.919   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  15 3  o 33.328  5.0119 27.952  0.0000  0.0000  11.311   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  15 4  o 128.044 3.4476 124.803 0.0000  0.0000  165.412  8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  15 5  o 53.739  2.8862 50.192  0.0000  0.0000  29.064   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  15 6  o 33.559  5.1907 28.177  0.0000  0.0000  11.502   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  15 7  o 55.029  3.2956 49.235  0.0000  0.0000  30.543   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  15 8  o 63.403  3.1614 60.431  0.0000  0.0000  40.518   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  15 9  o 34.884  4.9935 31.296  0.0000  0.0000  12.408   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  15 10 o 81.369  3.1085 72.055  0.0000  0.0000  66.718   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  15 11 o 99.668  3.4715 94.635  0.0000  0.0000  100.316  6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  15 12 f 89.655  3.4068 83.953  0.0000  0.0000  81.179   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  16 0  f 21.464  8.1443 14.053  0.0000  0.0000  3.6748   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  16 1  o 16.377  7.3173 3.6291  0.0000  0.0000  -1.7181  4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  16 2  o 31.134  7.6978 15.548  0.0000  0.0000  10.547   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  16 3  o 100.371 3.3046 97.831  0.0000  0.0000  101.652  6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  16 4  o 48.005  5.4679 33.256  0.0000  0.0000  23.623   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 26  16 5  o 105.857 3.4489 103.176 0.0000  0.0000  113.201  7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  0  0  o 157.135 3.4204 157.135 0.0000  0.0000  247.497  10.738  247.497  10.738  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  1  o 191.064 4.5392 191.064 0.0000  0.0000  366.282  17.324  366.282  17.324  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  2  o 63.519  3.5163 62.171  0.0000  0.0000  40.756   4.4383  40.756   4.4383  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  3  o 101.794 3.8328 100.076 0.0000  0.0000  104.182  7.7790  104.182  7.7790  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  4  o 18.445  9.0315 10.387  0.0000  0.0000  5.0588   3.9134  5.0588   3.9134  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  5  o 62.404  6.5124 62.402  0.0000  0.0000  40.327   7.9699  40.327   7.9699  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  6  o 127.235 3.9279 127.235 0.0000  0.0000  162.548  9.9743  162.548  9.9743  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  7  o 147.020 4.0971 147.020 0.0000  0.0000  216.954  12.026  216.954  12.026  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  8  o 311.669 6.6831 311.669 0.0000  0.0000  976.578  41.615  976.578  41.615  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  9  o 71.449  5.4394 71.420  0.0000  0.0000  52.067   7.6836  52.067   7.6836  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  10 o 131.137 5.1853 131.134 0.0000  0.0000  173.191  13.554  173.191  13.554  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  11 o 81.708  4.4671 79.732  0.0000  0.0000  67.482   7.2541  67.482   7.2541  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  12 o 148.038 4.9769 148.038 0.0000  0.0000  220.438  14.699  220.438  14.699  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  13 f 180.195 5.2538 180.195 0.0000  0.0000  326.480  18.899  326.480  18.899  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  14 o 172.856 5.3537 172.856 0.0000  0.0000  300.614  18.469  300.614  18.469  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  15 o 184.482 5.3389 184.480 0.0000  0.0000  342.373  19.662  342.373  19.662  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  16 o 96.089  5.1468 96.089  0.0000  0.0000  93.444   9.8312  93.444   9.8312  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  17 o 136.845 4.9841 136.845 0.0000  0.0000  188.653  13.601  188.653  13.601  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  18 o 225.350 6.2262 225.350 0.0000  0.0000  511.936  28.014  511.936  28.014  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  19 o 32.216  12.099 23.440  0.0000  0.0000  14.222   7.2541  14.222   7.2541  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  20 o 28.872  11.951 23.144  0.0000  0.0000  11.931   6.8245  11.931   6.8245  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  21 o 44.866  8.4559 44.361  0.0000  0.0000  22.287   6.8245  22.287   6.8245  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  22 o 81.150  8.7971 81.103  0.0000  0.0000  69.200   13.983  69.200   13.983  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  23 o 99.744  9.0143 99.744  0.0000  0.0000  103.704  17.706  103.704  17.706  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  24 o 44.029  19.564 43.963  0.0000  0.0000  30.018   18.087  30.018   18.087  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  25 o 18.036  12.633 15.582  0.0000  0.0000  -12.6469 16.131  -12.6469 16.131  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 27  0  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  0  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  0  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  0  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  0  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  0  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  1  0  o 105.695 1.5329 101.733 57.900  57.900  109.049  4.5815  114.586  4.5815  0.09   0.15   0.02  -0.04  -2.618843      3.065757 
1 1 1 27  1  1  f 264.625 2.7826 257.801 84.400  84.400  667.755  20.808  737.146  20.808  0.16   1.67   0.26  -0.05  -13.11118      5.565174 
1 1 1 27  1  2  o 135.177 1.5637 131.764 63.200  63.200  169.134  5.9655  197.148  5.9655  1.13   2.25   0.38  -0.51  -10.36197      3.127423 
1 1 1 27  1  3  o 249.815 2.5815 243.710 311.600 311.600 649.620  18.231  601.657  18.231  1.47   -1.66  0.09  0.79   9.599655       5.163071 
1 1 1 27  1  4  o 94.668  2.0853 89.974  98.600  98.600  89.244   5.5837  90.246   5.5837  -0.01  0.06   0.15  0.05   -0.5293198     4.170696 
1 1 1 27  1  5  o 128.489 2.0762 122.710 352.900 352.900 172.189  7.5404  158.587  7.5404  0.96   -0.12  -0.41 0.10   5.292816       4.152313 
1 1 1 27  1  6  o 162.294 2.2873 158.220 229.600 229.600 261.576  10.499  266.109  10.499  -0.08  -0.10  0.02  -0.13  -1.396774      4.574612 
1 1 1 27  1  7  o 82.669  1.8842 73.209  303.000 303.000 62.041   4.3906  75.118   4.3906  0.83   -1.28  0.21  0.47   -7.908920      3.768433 
1 1 1 27  1  8  o 37.131  4.3166 31.553  274.600 274.600 1.0977   4.5338  31.164   4.5338  0.23   -2.86  0.17  0.03   -37.22184      8.633212 
1 1 1 27  1  9  o 178.295 2.7591 173.359 325.300 325.300 272.027  13.792  369.194  13.792  5.17   -3.59  -0.34 0.90   -27.24879      5.518104 
1 1 1 27  1  10 o 67.287  2.7701 63.022  288.200 288.200 40.709   5.2496  50.349   5.2496  0.11   -0.34  0.04  0.03   -7.163540      5.540271 
1 1 1 27  1  11 f 204.596 2.7711 199.419 342.000 342.000 415.343  16.035  424.315  16.035  0.06   -0.02  -0.01 0.01   -2.192642      5.542223 
1 1 1 27  1  12 o 119.915 2.3238 115.379 121.600 121.600 137.159  7.8745  151.238  7.8745  -0.34  0.55   0.08  0.17   -5.870216      4.647523 
1 1 1 27  1  13 o 136.099 2.5415 130.457 138.400 138.400 185.313  9.7834  186.172  9.7834  -0.04  0.04   -0.07 0.57   -0.3155975     5.083035 
1 1 1 27  1  14 o 186.706 2.7518 182.081 107.600 107.600 327.053  14.508  373.298  14.508  -0.50  1.59   0.26  0.19   -12.38435      5.503700 
1 1 1 27  1  15 o 169.860 2.6275 165.489 117.400 117.400 269.164  12.599  310.588  12.599  -0.76  1.46   0.18  0.26   -12.19373      5.255036 
1 1 1 27  1  16 o 268.017 3.4438 261.241 48.800  48.800  714.573  26.105  731.228  26.105  0.08   0.10   0.00  -0.04  -3.107208      6.887611 
1 1 1 27  1  17 o 126.091 2.2375 122.656 359.700 359.700 150.474  7.9699  168.657  7.9699  0.45   -0.00  -0.06 0.00   -7.210205      4.474936 
1 1 1 27  1  18 o 93.498  3.1040 88.499  299.700 299.700 87.717   8.2085  88.146   8.2085  0.01   -0.02  0.09  0.16   -0.2296982     6.207958 
1 1 1 27  1  19 o 56.675  3.2458 49.805  106.900 106.900 33.121   5.2019  31.593   5.2019  -0.03  0.11   0.12  0.08   1.347301       6.491535 
1 1 1 27  1  20 o 34.696  7.4363 28.400  0.0000  0.0000  12.742   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  1  21 o 125.852 3.7193 122.685 58.600  58.600  179.156  13.172  142.218  13.172  0.42   0.68   0.03  -0.06  14.67531       7.438514 
1 1 1 27  1  22 o 97.477  3.2130 94.710  140.800 140.800 105.041  8.8290  87.096   8.8290  -0.19  0.16   -0.00 0.01   9.204399       6.426092 
1 1 1 27  1  23 o 126.174 5.2197 122.978 0.0000  0.0000  161.212  13.172  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  1  24 o 134.924 6.3137 131.508 0.0000  0.0000  185.647  17.038  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  1  25 o 73.192  13.268 68.907  0.0000  0.0000  59.989   18.708  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  1  26 o 28.348  13.171 24.272  0.0000  0.0000  -11.4538 17.992  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  1  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  1  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  1  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  1  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  1  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  2  0  o 287.650 2.7571 280.407 307.800 307.800 840.326  22.430  818.659  22.430  0.21   -0.27  0.03  0.12   3.766174       5.514211 
1 1 1 27  2  1  o 340.255 3.3034 331.697 212.900 212.900 1133.69  31.784  1190.24  31.784  -0.90  -0.58  -0.13 -0.29  -8.310364      6.606771 
1 1 1 27  2  2  o 121.301 1.6277 116.267 332.400 332.400 150.092  5.5837  144.461  5.5837  0.35   -0.19  -0.19 0.27   2.321274       3.255399 
1 1 1 27  2  3  o 151.204 2.6782 147.385 184.300 184.300 227.787  11.454  230.507  11.454  -0.03  -0.00  -0.02 -0.00  -0.8995361     5.356423 
1 1 1 27  2  4  o 219.042 2.7041 213.450 251.900 251.900 472.087  16.751  489.792  16.751  -0.09  -0.27  0.07  -0.05  -4.041626      5.408258 
1 1 1 27  2  5  o 115.808 2.0415 112.217 190.400 190.400 140.643  6.6814  128.091  6.6814  -0.82  -0.15  -0.32 -0.12  5.419083       4.082910 
1 1 1 27  2  6  o 131.363 2.1195 127.180 108.400 108.400 175.195  7.8745  170.470  7.8745  -0.13  0.38   0.58  0.44   1.798340       4.238998 
1 1 1 27  2  7  o 42.360  4.3108 14.342  179.200 179.200 19.424   5.1542  16.751   5.1542  -0.29  0.00   -0.25 0.01   3.154537       8.621634 
1 1 1 27  2  8  o 224.562 2.9905 218.889 100.900 100.900 507.689  18.994  504.157  18.994  -0.01  0.05   0.06  0.03   0.7863159      5.980974 
1 1 1 27  2  9  f 136.555 2.4345 133.091 255.600 255.600 190.276  9.4016  183.499  9.4016  -0.02  -0.09  0.02  -0.01  2.481339       4.868953 
1 1 1 27  2  10 o 277.010 3.8467 269.950 121.700 121.700 711.184  30.066  834.360  30.066  -1.38  2.24   0.16  0.31   -22.23312      7.693385 
1 1 1 27  2  11 o 140.425 2.4631 136.720 333.700 333.700 220.676  9.7357  175.911  9.7357  1.99   -0.98  -0.19 0.25   15.93922       4.926162 
1 1 1 27  2  12 o 201.862 3.5775 196.903 116.500 116.500 407.945  20.426  411.382  20.426  -0.04  0.09   0.19  0.25   -0.8511047     7.155073 
1 1 1 27  2  13 o 169.601 2.6563 165.285 7.8000  7.8000  289.542  12.742  287.538  12.742  0.04   0.01   -0.09 -0.03  0.5909271      5.312604 
1 1 1 27  2  14 o 146.044 2.7039 142.366 328.900 328.900 209.986  11.167  218.099  11.167  0.17   -0.10  -0.04 0.08   -2.777618      5.407719 
1 1 1 27  2  15 o 145.902 2.6497 142.232 118.700 118.700 221.535  10.929  205.882  10.929  -0.19  0.36   0.05  0.08   5.364410       5.299300 
1 1 1 27  2  16 o 116.376 2.6537 112.071 322.900 322.900 133.198  8.7335  138.734  8.7335  0.29   -0.22  -0.11 0.40   -2.378494      5.307368 
1 1 1 27  2  17 o 41.587  6.6560 24.831  0.0000  0.0000  17.515   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  2  18 o 33.475  6.9343 13.159  0.0000  0.0000  11.788   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  2  19 o 112.881 2.7206 109.896 58.600  58.600  129.809  8.6858  126.373  8.6858  0.02   0.03   0.00  -0.01  1.522018       5.441290 
1 1 1 27  2  20 o 19.451  8.3262 7.0392  0.0000  0.0000  -0.0477  5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  2  21 o 88.926  7.6208 84.302  0.0000  0.0000  80.988   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  2  22 o 109.282 3.5599 106.527 359.000 359.000 130.573  10.977  111.293  10.977  0.66   -0.01  -0.11 0.00   8.821457       7.119724 
1 1 1 27  2  23 o 182.530 4.9546 177.907 0.0000  0.0000  337.123  18.087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  2  24 o 110.227 7.3170 106.429 0.0000  0.0000  124.703  16.131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  2  25 o 78.982  11.058 73.346  0.0000  0.0000  66.718   17.467  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  2  26 o 79.907  12.124 70.115  0.0000  0.0000  69.629   19.376  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  2  27 o 41.666  16.020 35.746  0.0000  0.0000  17.228   18.851  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  2  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  2  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  2  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  2  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  3  0  o 212.443 2.2499 206.921 223.700 223.700 429.374  13.506  475.284  13.506  -1.22  -1.17  -0.02 -0.33  -10.80537      4.499747 
1 1 1 27  3  1  o 115.829 1.7921 111.886 43.000  43.000  131.098  5.8701  137.541  5.8701  0.07   0.06   -0.00 -0.01  -2.781143      3.584286 
1 1 1 27  3  2  o 80.051  1.5900 70.985  176.900 176.900 72.350   3.5793  56.410   3.5793  -1.95  0.11   -0.49 0.05   9.956085       3.180088 
1 1 1 27  3  3  o 278.245 3.1627 271.181 61.100  61.100  736.430  24.864  818.039  24.864  0.48   0.87   0.05  -0.08  -14.66476      6.325356 
1 1 1 27  3  4  f 229.482 2.9344 223.577 183.800 183.800 541.048  19.042  515.372  19.042  -0.73  -0.05  -0.32 -0.04  5.594254       5.868727 
1 1 1 27  3  5  o 46.706  3.0539 39.047  112.900 112.900 19.137   4.0088  24.817   4.0088  -0.07  0.16   0.01  0.01   -6.079708      6.107896 
1 1 1 27  3  6  o 188.079 2.9166 183.312 335.500 335.500 365.328  15.510  344.472  15.510  0.12   -0.05  -0.01 0.01   5.544327       5.833216 
1 1 1 27  3  7  o 53.150  3.7418 41.797  100.700 100.700 36.079   5.4883  21.619   5.4883  -0.02  0.12   0.00  0.00   13.60329       7.483630 
1 1 1 27  3  8  o 90.190  2.2263 82.251  340.700 340.700 81.847   5.6792  81.131   5.6792  0.05   -0.02  -0.19 0.16   0.3968582      4.452602 
1 1 1 27  3  9  o 80.427  2.1406 75.508  126.400 126.400 66.718   4.8679  62.900   4.8679  -0.07  0.10   0.01  0.04   2.373543       4.281168 
1 1 1 27  3  10 o 31.965  7.4471 5.8113  0.0000  0.0000  10.738   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  3  11 o 28.833  7.0099 8.3922  0.0000  0.0000  8.7335   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  3  12 o 102.118 2.6323 96.641  5.9000  5.9000  97.214   7.5881  112.247  7.5881  0.20   0.02   -0.01 -0.00  -7.360619      5.264566 
1 1 1 27  3  13 o 74.319  2.6594 71.039  248.100 248.100 52.401   5.5837  58.510   5.5837  -0.05  -0.13  0.01  -0.01  -4.109795      5.318739 
1 1 1 27  3  14 o 86.806  2.6898 83.391  172.700 172.700 82.229   6.5859  69.295   6.5859  -0.65  0.08   -0.13 0.03   7.449532       5.379646 
1 1 1 27  3  15 f 222.065 3.6474 216.454 208.900 208.900 503.537  22.908  489.792  22.908  -0.10  -0.06  -0.02 -0.03  3.094711       7.294822 
1 1 1 27  3  16 o 130.790 2.6968 127.466 152.300 152.300 175.816  9.9743  167.750  9.9743  -0.11  0.06   -0.01 0.02   3.083313       5.393666 
1 1 1 27  3  17 o 30.260  8.6885 24.591  0.0000  0.0000  9.5925   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  3  18 o 105.649 2.5134 101.372 210.400 210.400 103.370  7.4927  121.171  7.4927  -0.71  -0.42  -0.08 -0.14  -8.424606      5.026796 
1 1 1 27  3  19 o 144.689 3.2261 141.039 349.900 349.900 238.143  13.124  185.360  13.124  1.02   -0.18  -0.06 0.02   18.24004       6.452207 
1 1 1 27  3  20 o 60.759  5.5376 56.461  0.0000  0.0000  37.368   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  3  21 o 22.415  9.2134 9.3077  0.0000  0.0000  1.9567   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  3  22 o 99.838  3.3239 97.140  195.000 195.000 110.434  9.3539  91.344   9.3539  -0.51  -0.14  -0.05 -0.03  9.560341       6.647806 
1 1 1 27  3  23 o 99.496  4.6767 95.332  0.0000  0.0000  100.077  9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  3  24 o 47.929  8.8966 41.011  0.0000  0.0000  24.578   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  3  25 o 121.700 8.7448 118.618 0.0000  0.0000  154.912  21.285  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  3  26 o 27.766  13.033 23.539  0.0000  0.0000  -14.6990 18.517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  3  27 o 30.066  13.460 26.365  0.0000  0.0000  -3.0066  16.703  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  3  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  3  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  3  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  3  31 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  4  0  o 156.047 1.7957 151.691 38.500  38.500  235.471  7.9222  252.222  7.9222  0.64   0.51   -0.07 -0.31  -5.367325      3.591425 
1 1 1 27  4  1  o 171.055 2.0024 166.718 30.500  30.500  291.642  9.6880  294.362  9.6880  0.05   0.03   -0.04 -0.07  -0.7951508     4.004863 
1 1 1 27  4  2  f 221.575 2.8118 215.774 71.100  71.100  471.896  17.610  513.177  17.610  0.47   1.38   0.35  -0.27  -9.315430      5.623614 
1 1 1 27  4  3  o 123.924 1.9879 119.668 52.800  52.800  153.528  6.9677  154.053  6.9677  0.01   0.02   0.03  -0.12  -0.2118149     3.975749 
1 1 1 27  4  4  f 118.307 2.0002 113.778 149.100 149.100 130.764  6.6814  149.901  6.6814  -0.39  0.23   -0.02 0.04   -8.087975      4.000371 
1 1 1 27  4  5  o 212.567 2.5732 207.166 159.900 159.900 469.939  15.463  436.246  15.463  -0.35  0.13   -0.03 0.02   7.925308       5.146327 
1 1 1 27  4  6  o 181.048 2.8099 176.308 246.300 246.300 307.248  14.365  350.915  14.365  -0.71  -1.63  0.27  -0.29  -12.05965      5.619761 
1 1 1 27  4  7  o 147.863 2.3890 143.965 119.900 119.900 234.039  9.9743  204.641  9.9743  -0.57  1.00   0.11  0.19   9.940933       4.777977 
1 1 1 27  4  8  o 96.053  2.4918 91.714  55.800  55.800  104.516  6.7291  81.179   6.7291  0.60   0.89   0.05  -0.12  12.14802       4.983538 
1 1 1 27  4  9  o 65.513  3.3488 61.805  106.700 106.700 44.097   6.2041  42.140   6.2041  -0.01  0.04   0.02  0.01   1.493355       6.697679 
1 1 1 27  4  10 o 139.158 2.3186 135.477 102.600 102.600 183.499  9.1153  204.975  9.1153  -0.23  1.03   0.27  0.12   -7.716324      4.637107 
1 1 1 27  4  11 o 120.614 2.3551 117.527 308.200 308.200 156.917  8.0176  135.155  8.0176  0.37   -0.47  0.02  0.07   9.021385       4.710257 
1 1 1 27  4  12 o 18.275  7.8652 10.499  0.0000  0.0000  -0.3818  5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  4  13 o 79.455  2.8256 74.115  318.900 318.900 65.525   6.3473  61.278   6.3473  0.09   -0.08  -0.01 0.04   2.672867       5.651172 
1 1 1 27  4  14 f 135.581 2.4703 132.210 135.400 135.400 219.722  9.3539  152.192  9.3539  -1.72  1.70   -0.00 0.15   24.90383       4.940642 
1 1 1 27  4  15 o 78.967  2.5643 74.996  204.600 204.600 61.660   5.7269  63.521   5.7269  -0.04  -0.02  -0.01 -0.02  -1.178497      5.128572 
1 1 1 27  4  16 o 83.635  2.8850 76.671  104.700 104.700 70.536   6.8245  70.059   6.8245  -0.01  0.03   0.20  0.11   0.2853088      5.769927 
1 1 1 27  4  17 o 151.794 2.7023 147.962 13.200  13.200  239.623  11.597  223.587  11.597  0.19   0.04   -0.02 -0.01  5.281906       5.404679 
1 1 1 27  4  18 o 60.317  5.6176 56.259  0.0000  0.0000  36.795   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  4  19 o 71.897  5.0780 68.052  0.0000  0.0000  52.210   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  4  20 o 31.648  10.547 25.812  0.0000  0.0000  10.070   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  4  21 o 106.671 2.9914 103.534 191.800 191.800 119.358  9.0199  110.099  9.0199  -0.29  -0.06  -0.07 -0.03  4.339729       5.982831 
1 1 1 27  4  22 o 72.859  6.1572 70.472  0.0000  0.0000  54.071   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  4  23 o 169.202 5.6129 164.918 0.0000  0.0000  290.735  18.994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  4  24 o 27.903  10.891 16.232  0.0000  0.0000  5.7269   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  4  25 o 29.147  11.117 20.541  0.0000  0.0000  7.0154   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  4  26 o 45.586  15.119 17.549  0.0000  0.0000  23.957   16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  4  27 o 41.417  16.455 31.384  0.0000  0.0000  15.749   20.330  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  4  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  4  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  4  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  5  0  o 62.135  2.0126 53.867  255.200 255.200 41.186   3.5316  36.223   3.5316  -0.07  -0.26  0.06  -0.03  3.993961       4.025226 
1 1 1 27  5  1  o 176.028 2.2665 171.283 33.800  33.800  288.731  11.263  332.923  11.263  1.79   1.20   -0.17 -0.42  -12.55270      4.532958 
1 1 1 27  5  2  o 98.074  2.0355 93.241  158.800 158.800 104.563  5.6314  88.433   5.6314  -1.25  0.48   -0.28 0.26   8.223740       4.070945 
1 1 1 27  5  3  o 60.953  3.1569 55.069  308.200 308.200 36.127   5.4405  38.466   5.4405  0.05   -0.07  0.01  0.04   -1.918255      6.313811 
1 1 1 27  5  4  o 33.844  3.3976 17.504  110.000 110.000 15.463   3.0543  8.3994   3.0543  -0.45  1.24   0.25  0.21   10.84821       6.795210 
1 1 1 27  5  5  o 84.912  2.5251 76.706  232.500 232.500 69.439   6.0610  75.165   6.0610  -0.26  -0.34  0.07  -0.26  -3.372238      5.050248 
1 1 1 27  5  6  o 32.865  4.1150 11.724  35.300  35.300  15.463   3.6270  7.3495   3.6270  0.65   0.46   -0.03 -0.10  12.75249       8.229929 
1 1 1 27  5  7  o 142.294 2.3760 138.717 348.800 348.800 217.383  9.5448  188.987  9.5448  0.57   -0.11  -0.05 0.02   9.977905       4.751912 
1 1 1 27  5  8  o 60.612  3.1074 55.699  126.500 126.500 24.530   5.0588  51.733   5.0588  -1.82  2.46   0.11  0.36   -22.44004      6.214818 
1 1 1 27  5  9  f 140.530 2.2483 136.933 92.900  92.900  186.172  8.9244  210.034  8.9244  -0.04  0.80   0.14  0.01   -8.489990      4.496643 
1 1 1 27  5  10 o 120.631 2.3535 116.937 275.900 275.900 155.390  8.0176  136.682  8.0176  0.12   -1.14  0.34  0.07   7.754173       4.707029 
1 1 1 27  5  11 o 134.497 2.3593 131.081 208.400 208.400 176.102  8.9721  186.744  8.9721  -0.11  -0.06  -0.01 -0.01  -3.956390      4.718539 
1 1 1 27  5  12 o 207.310 2.6700 202.076 162.000 162.000 439.825  15.653  422.978  15.653  -0.26  0.08   -0.06 0.05   4.063156       5.339971 
1 1 1 27  5  13 o 58.215  3.2724 42.093  80.200  80.200  39.229   5.3451  29.303   5.3451  0.13   0.74   0.15  -0.05  8.525780       6.544861 
1 1 1 27  5  14 o 62.693  3.2300 55.815  134.700 134.700 40.231   5.7269  38.847   5.7269  -0.08  0.08   0.00  0.23   1.103798       6.460077 
1 1 1 27  5  15 o 179.775 2.7998 175.193 332.000 332.000 308.011  14.222  341.895  14.222  0.52   -0.28  -0.04 0.06   -9.424026      5.599605 
1 1 1 27  5  16 o 89.658  2.9789 82.758  145.700 145.700 86.571   7.5404  75.356   7.5404  -0.12  0.08   -0.00 0.01   6.254379       5.957735 
1 1 1 27  5  17 o 105.364 3.0441 101.785 229.200 229.200 115.779  9.0676  107.809  9.0676  -0.24  -0.27  0.03  -0.18  3.782104       6.088291 
1 1 1 27  5  18 o 39.122  8.8648 34.407  0.0000  0.0000  16.369   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  5  19 o 189.958 4.9493 185.147 0.0000  0.0000  364.564  18.803  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  5  20 o 95.131  5.6688 92.311  0.0000  0.0000  91.773   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  5  21 o 93.813  4.4767 90.978  0.0000  0.0000  88.862   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  5  22 o 150.081 5.6920 146.281 0.0000  0.0000  228.837  17.085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  5  23 o 56.206  5.7314 48.635  0.0000  0.0000  32.166   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  5  24 o 62.180  7.7519 57.903  0.0000  0.0000  40.088   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  5  25 f 20.561  9.3744 10.875  0.0000  0.0000  -4.6770  8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  5  26 o 29.230  11.515 23.935  0.0000  0.0000  6.3950   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  5  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  5  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  5  29 o 27.383  12.675 15.350  0.0000  0.0000  -8.8767  16.465  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  5  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  6  0  o 207.585 2.3258 202.249 338.000 338.000 416.631  13.649  447.270  13.649  1.38   -0.56  -0.46 0.44   -7.379852      4.651565 
1 1 1 27  6  1  o 208.263 2.5198 202.781 127.400 127.400 476.191  14.794  395.299  14.794  -2.00  2.62   0.13  0.46   19.42075       5.039526 
1 1 1 27  6  2  o 136.144 2.3052 131.802 298.000 298.000 185.122  8.8767  186.363  8.8767  0.00   -0.01  0.00  0.01   -0.4556885     4.610415 
1 1 1 27  6  3  o 162.661 2.2095 158.621 37.000  37.000  265.585  10.165  264.630  10.165  0.03   0.02   -0.06 -0.20  0.2933960      4.418960 
1 1 1 27  6  4  o 164.046 2.3666 159.117 168.100 168.100 260.860  10.977  278.756  10.977  -0.94  0.20   -0.46 0.20   -5.454712      4.733297 
1 1 1 27  6  5  o 82.761  2.3160 75.459  163.200 163.200 60.753   5.3928  77.027   5.3928  -1.42  0.43   -0.30 0.20   -9.831818      4.632042 
1 1 1 27  6  6  o 156.061 2.5759 152.022 163.100 163.100 231.605  11.358  257.233  11.358  -1.04  0.32   -0.25 0.17   -8.210800      5.151748 
1 1 1 27  6  7  o 193.672 2.7182 188.757 119.100 119.100 374.920  14.890  377.736  14.890  -0.01  0.02   0.01  0.02   -0.7269287     5.436427 
1 1 1 27  6  8  o 68.452  2.3512 62.588  259.000 259.000 51.972   4.5338  42.236   4.5338  -0.07  -0.38  0.04  -0.02  7.111290       4.702354 
1 1 1 27  6  9  o 131.268 2.2371 127.157 154.200 154.200 177.009  8.3040  168.514  8.3040  -0.26  0.13   -0.08 0.10   3.235703       4.474174 
1 1 1 27  6  10 f 147.641 2.4167 143.823 205.100 205.100 235.709  10.070  202.207  10.070  -1.14  -0.54  -0.13 -0.15  11.34584       4.833470 
1 1 1 27  6  11 o 181.951 2.6076 177.288 143.700 143.700 346.381  13.410  318.463  13.410  -0.61  0.45   -0.05 0.16   7.672012       5.215128 
1 1 1 27  6  12 o 157.197 2.5658 153.240 346.600 346.600 242.916  11.406  253.176  11.406  0.37   -0.09  -0.21 0.10   -3.263657      5.131530 
1 1 1 27  6  13 o 53.560  3.6958 41.590  176.800 176.800 31.402   5.5837  26.535   5.5837  -0.12  0.01   -0.02 0.00   4.544319       7.391658 
1 1 1 27  6  14 o 118.035 2.2196 114.947 298.500 298.500 130.382  7.3972  149.472  7.3972  0.41   -0.76  0.10  0.15   -8.086395      4.439218 
1 1 1 27  6  15 o 71.614  3.7838 65.337  123.500 123.500 46.817   7.6359  57.030   7.6359  -0.27  0.41   0.05  0.11   -7.130508      7.567579 
1 1 1 27  6  16 f 93.481  3.2258 90.571  25.500  25.500  97.357   8.4949  79.222   8.4949  0.66   0.31   -0.07 -0.09  9.699883       6.451675 
1 1 1 27  6  17 o 31.872  9.4864 22.700  0.0000  0.0000  10.690   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  6  18 o 115.601 3.5189 112.758 347.000 347.000 160.926  11.358  111.388  11.358  1.87   -0.43  -0.16 0.08   21.42617       7.037883 
1 1 1 27  6  19 o 89.260  3.2895 86.465  29.700  29.700  95.066   8.2085  67.005   8.2085  0.63   0.36   -0.02 -0.03  15.71918       6.578907 
1 1 1 27  6  20 o 40.033  10.614 24.177  0.0000  0.0000  17.515   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  6  21 o 78.505  4.9545 72.449  0.0000  0.0000  62.375   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  6  22 o 69.639  6.7503 65.691  0.0000  0.0000  49.728   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  6  23 o 68.244  5.3497 63.784  0.0000  0.0000  47.390   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  6  24 o 47.128  9.3449 38.779  0.0000  0.0000  24.148   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  6  25 o 69.742  6.0903 66.950  0.0000  0.0000  49.872   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  6  26 o 99.872  6.2599 96.616  0.0000  0.0000  102.464  12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  6  27 o 85.047  5.8079 81.995  0.0000  0.0000  74.259   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  6  28 o 46.351  13.174 41.995  0.0000  0.0000  25.246   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  6  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 27  7  0  o 224.888 2.3869 219.235 205.800 205.800 490.699  15.176  523.581  15.176  -0.73  -0.35  -0.12 -0.15  -7.310760      4.773710 
1 1 1 27  7  1  o 68.465  2.2288 60.235  155.900 155.900 41.806   4.2952  52.449   4.2952  -0.21  0.10   -0.01 0.01   -7.772194      4.457546 
1 1 1 27  7  2  o 144.861 2.3225 141.012 356.100 356.100 225.926  9.4971  195.335  9.4971  1.50   -0.10  -0.31 0.04   10.55879       4.645038 
1 1 1 27  7  3  o 112.624 2.0699 109.154 171.200 171.200 120.169  6.5859  134.200  6.5859  -1.06  0.16   -0.41 0.13   -6.229095      4.139711 
1 1 1 27  7  4  o 123.415 2.0510 118.758 11.900  11.900  155.199  7.1586  150.044  7.1586  0.21   0.04   -0.14 -0.06  2.088165       4.101972 
1 1 1 27  7  5  o 87.615  2.5063 84.109  191.300 191.300 72.922   6.2041  81.179   6.2041  -0.30  -0.06  -0.07 -0.03  -4.711655      5.012535 
1 1 1 27  7  6  o 54.234  3.0514 48.964  341.700 341.700 28.205   4.6770  30.925   4.6770  0.09   -0.03  -0.02 0.02   -2.507900      6.102735 
1 1 1 27  7  7  o 48.101  3.3642 38.294  185.600 185.600 28.921   4.4861  18.231   4.4861  -1.19  -0.12  -0.25 -0.05  11.11227       6.728362 
1 1 1 27  7  8  o 137.329 2.3252 134.027 199.400 199.400 200.346  9.0199  178.249  9.0199  -1.28  -0.45  -0.35 -0.28  8.045029       4.650311 
1 1 1 27  7  9  o 60.111  2.7271 56.451  11.600  11.600  33.980   4.6292  38.657   4.6292  0.60   0.12   -0.40 -0.17  -3.890297      5.454129 
1 1 1 27  7  10 o 35.829  5.1282 27.543  0.0000  0.0000  12.933   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  7  11 o 110.927 2.4381 107.530 31.300  31.300  132.100  7.6359  115.158  7.6359  0.37   0.22   -0.02 -0.05  7.636581       4.876164 
1 1 1 27  7  12 o 153.553 2.5169 149.664 63.000  63.000  242.391  10.929  231.175  10.929  0.08   0.15   0.02  -0.03  3.651855       5.033740 
1 1 1 27  7  13 o 30.672  7.8913 23.491  0.0000  0.0000  9.9743   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  7  14 o 99.328  2.9164 95.866  21.200  21.200  109.670  8.1608  89.387   8.1608  0.97   0.37   -0.14 -0.13  10.21001       5.832705 
1 1 1 27  7  15 o 83.846  3.2361 79.804  357.100 357.100 86.906   7.5404  56.458   7.5404  1.54   -0.08  -0.15 0.02   18.15704       6.472156 
1 1 1 27  7  16 o 17.455  7.9032 5.6499  0.0000  0.0000  -3.0543  5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  7  17 o 139.978 3.3317 136.454 200.700 200.700 210.177  13.172  185.838  13.172  -0.75  -0.28  -0.12 -0.11  8.693985       6.663476 
1 1 1 27  7  18 o 94.335  5.2108 91.356  0.0000  0.0000  90.103   9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  7  19 o 133.028 4.7535 129.659 0.0000  0.0000  178.965  12.647  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  7  20 f 78.169  5.2505 76.181  0.0000  0.0000  61.946   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  7  21 o 39.785  10.687 33.127  0.0000  0.0000  17.467   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  7  22 o 63.192  7.6655 57.827  0.0000  0.0000  41.377   9.6880  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  7  23 o 97.558  5.8458 94.417  0.0000  0.0000  97.309   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  7  24 o 82.356  6.1715 78.897  0.0000  0.0000  69.582   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  7  25 o 41.883  9.8888 37.950  0.0000  0.0000  19.424   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  7  26 o 107.912 5.7492 103.874 0.0000  0.0000  119.501  12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  7  27 o 38.118  10.191 33.743  0.0000  0.0000  16.274   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  7  28 o 36.795  11.015 30.358  0.0000  0.0000  15.272   8.7335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  8  0  o 102.669 1.4809 98.513  43.800  43.800  111.579  4.2952  99.648   4.2952  0.48   0.46   -0.01 -0.16  5.810417       2.961732 
1 1 1 27  8  1  o 179.900 2.5795 175.274 69.100  69.100  330.441  13.124  319.131  13.124  0.12   0.31   0.14  -0.13  3.143585       5.159088 
1 1 1 27  8  2  o 38.224  3.3120 11.294  323.000 323.000 15.176   3.5793  14.222   3.5793  0.04   -0.03  -0.01 0.04   1.248535       6.624001 
1 1 1 27  8  3  f 92.081  2.0416 86.627  31.300  31.300  93.635   5.2974  76.740   5.2974  0.29   0.17   -0.01 -0.02  9.173576       4.083106 
1 1 1 27  8  4  o 110.785 2.5770 107.344 231.400 231.400 130.191  8.0654  116.351  8.0654  -0.34  -0.43  0.03  -0.13  6.246307       5.154016 
1 1 1 27  8  5  o 63.134  2.5231 58.449  221.000 221.000 44.383   4.4861  35.841   4.4861  -0.55  -0.48  -0.03 -0.19  6.765442       5.046113 
1 1 1 27  8  6  o 121.484 2.4002 118.204 196.800 196.800 165.030  8.2085  132.005  8.2085  -2.18  -0.66  -0.37 -0.25  13.59239       4.800353 
1 1 1 27  8  7  o 155.364 2.2921 151.356 18.900  18.900  235.805  10.070  248.499  10.070  0.47   0.16   -0.18 -0.14  -4.085434      4.584252 
1 1 1 27  8  8  f 126.757 2.4094 123.572 16.600  16.600  160.305  8.6381  162.166  8.6381  0.05   0.01   -0.06 -0.04  -0.7341766     4.818754 
1 1 1 27  8  9  o 59.315  2.8165 55.892  48.100  48.100  35.984   4.7247  34.743   4.7247  0.05   0.06   0.01  -0.11  1.045956       5.633036 
1 1 1 27  8  10 o 47.596  3.6602 43.398  185.100 185.100 13.124   4.3429  35.841   4.3429  -2.10  -0.19  -0.18 -0.03  -24.27421      7.320368 
1 1 1 27  8  11 f 103.933 2.2631 99.921  208.200 208.200 99.171   6.6336  118.069  6.6336  -1.64  -0.88  -0.36 -0.54  -9.091766      4.526160 
1 1 1 27  8  12 o 45.750  3.9646 41.085  22.900  22.900  27.823   4.9633  15.415   4.9633  1.11   0.47   -0.14 -0.15  13.56106       7.929265 
1 1 1 27  8  13 o 93.761  2.8552 90.281  355.400 355.400 97.978   7.5404  79.461   7.5404  0.41   -0.03  -0.03 0.01   9.874519       5.710360 
1 1 1 27  8  14 o 75.426  3.3563 68.347  294.600 294.600 56.076   7.1586  58.796   7.1586  0.04   -0.08  0.04  0.04   -1.803276      6.712546 
1 1 1 27  8  15 o 80.909  3.3519 75.234  224.900 224.900 85.808   7.4450  48.917   7.4450  -2.26  -2.25  -0.00 -0.38  22.79752       6.703815 
1 1 1 27  8  16 o 35.910  8.2148 30.400  0.0000  0.0000  13.792   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  8  17 o 88.508  3.3819 85.511  44.200  44.200  65.000   8.3517  94.828   8.3517  1.53   1.49   -0.01 -0.31  -16.85017      6.763775 
1 1 1 27  8  18 o 57.948  7.0827 54.668  0.0000  0.0000  34.409   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  8  19 o 97.615  4.9134 95.143  0.0000  0.0000  96.546   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  8  20 o 38.827  9.5738 31.302  0.0000  0.0000  16.513   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  8  21 o 23.308  9.4883 16.152  0.0000  0.0000  2.7203   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  8  22 o 49.693  7.2509 46.025  0.0000  0.0000  25.580   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  8  23 o 40.999  10.445 34.220  0.0000  0.0000  18.708   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  8  24 o 29.296  9.9515 19.806  0.0000  0.0000  8.7812   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  8  25 o 103.437 6.0903 100.817 0.0000  0.0000  110.147  12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  8  26 o 55.048  6.4588 49.622  0.0000  0.0000  31.307   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  8  27 o 26.566  10.821 9.0716  0.0000  0.0000  4.2952   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  9  0  o 144.752 2.2404 141.081 356.600 356.600 221.392  9.1630  199.200  9.1630  0.42   -0.02  -0.05 0.01   7.665390       4.480791 
1 1 1 27  9  1  o 83.057  3.0157 70.792  21.300  21.300  55.599   6.9677  84.615   6.9677  1.16   0.45   -0.07 -0.07  -17.46773      6.031394 
1 1 1 27  9  2  o 43.888  3.2762 39.760  76.900  76.900  15.797   4.0088  23.337   4.0088  0.22   0.96   0.25  -0.12  -8.590508      6.552481 
1 1 1 27  9  3  o 11.940  5.4649 3.4417  0.0000  0.0000  -2.0999  2.9589  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  9  4  o 85.817  2.4915 81.040  56.300  56.300  65.143   6.0132  83.279   6.0132  0.54   0.81   0.05  -0.13  -10.56616      4.982985 
1 1 1 27  9  5  o 233.559 2.8716 227.644 189.000 189.000 517.424  18.946  580.372  18.946  -0.27  -0.04  -0.01 -0.00  -13.47586      5.743262 
1 1 1 27  9  6  o 85.206  2.3368 79.981  242.800 242.800 71.968   5.6314  73.781   5.6314  -0.03  -0.06  0.03  -0.04  -1.064194      4.673673 
1 1 1 27  9  7  o 137.371 2.3829 133.866 58.200  58.200  189.703  9.2585  189.226  9.2585  0.01   0.01   0.03  -0.06  0.1737061      4.765726 
1 1 1 27  9  8  o 114.053 2.3902 111.162 222.100 222.100 110.481  7.6359  152.431  7.6359  -1.53  -1.38  -0.02 -0.20  -18.39025      4.780497 
1 1 1 27  9  9  o 43.944  3.6065 33.544  208.900 208.900 15.224   4.3906  24.292   4.3906  -0.31  -0.17  -0.01 -0.02  -10.31726      7.212941 
1 1 1 27  9  10 o 100.824 2.0250 98.271  243.500 243.500 101.318  5.7746  102.655  5.7746  -0.02  -0.03  0.03  -0.04  -0.6626740     4.049952 
1 1 1 27  9  11 o 94.740  2.8787 90.580  166.400 166.400 81.417   7.6836  99.791   7.6836  -0.37  0.09   -0.02 0.01   -9.696968      5.757356 
1 1 1 27  9  12 o 54.285  3.6484 38.050  0.0000  0.0000  29.637   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  9  13 o 25.936  6.8784 16.996  0.0000  0.0000  7.1109   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  9  14 o 78.323  3.1324 74.487  209.800 209.800 67.291   6.9200  56.744   6.9200  -0.59  -0.34  -0.09 -0.15  6.733047       6.264786 
1 1 1 27  9  15 o 90.278  4.4934 86.815  0.0000  0.0000  82.324   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  9  16 o 110.176 3.3090 107.377 100.800 100.800 119.215  10.308  126.230  10.308  -0.03  0.16   0.05  0.02   -3.183731      6.617954 
1 1 1 27  9  17 o 103.904 4.1108 101.272 0.0000  0.0000  108.954  8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  9  18 o 71.803  5.3504 69.130  0.0000  0.0000  52.449   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  9  19 o 35.159  9.7684 29.130  0.0000  0.0000  13.506   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  9  20 o 95.473  4.5238 92.847  0.0000  0.0000  92.394   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  9  21 o 54.125  7.4507 46.410  0.0000  0.0000  30.400   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  9  22 o 21.286  9.5107 6.6640  0.0000  0.0000  -2.5294  8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  9  23 o 25.612  10.276 13.005  0.0000  0.0000  4.2474   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  9  24 f 28.993  11.121 22.384  0.0000  0.0000  7.1586   9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  9  25 o 30.352  10.818 15.503  0.0000  0.0000  9.2107   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  10 0  o 77.722  2.1962 74.646  281.300 281.300 64.618   4.8201  56.744   4.8201  0.11   -0.56  0.18  0.07   5.065811       4.392317 
1 1 1 27  10 1  f 150.206 2.1591 146.407 292.000 292.000 238.716  9.1630  214.377  9.1630  0.10   -0.24  0.01  0.01   8.101990       4.318286 
1 1 1 27  10 2  o 75.528  2.5073 71.912  293.400 293.400 61.660   5.3451  53.117   5.3451  0.29   -0.67  0.19  0.20   5.655220       5.014678 
1 1 1 27  10 3  o 50.212  3.0273 45.865  359.400 359.400 32.071   4.1997  19.471   4.1997  1.02   -0.01  -0.13 0.00   12.54586       6.054642 
1 1 1 27  10 4  o 63.306  2.6925 56.638  42.100  42.100  41.186   4.8201  39.420   4.8201  0.03   0.02   -0.00 -0.01  1.394650       5.384908 
1 1 1 27  10 5  o 47.516  3.3863 41.973  27.100  27.100  25.103   4.5338  20.569   4.5338  0.16   0.08   -0.02 -0.03  4.770840       6.772553 
1 1 1 27  10 6  o 93.577  2.4072 90.367  306.100 306.100 79.413   6.3473  96.975   6.3473  0.72   -0.99  0.08  0.26   -9.384003      4.814434 
1 1 1 27  10 7  o 177.180 2.5339 172.686 145.100 145.100 324.715  12.695  306.627  12.695  -0.18  0.13   -0.01 0.03   5.104279       5.067869 
1 1 1 27  10 8  o 62.401  3.4228 57.523  157.800 157.800 43.763   6.0132  35.125   6.0132  -0.38  0.15   -0.06 0.05   6.921402       6.845508 
1 1 1 27  10 9  o 63.621  3.3145 60.166  129.600 129.600 46.913   5.9178  35.220   5.9178  -0.05  0.05   0.00  0.00   9.189125       6.628960 
1 1 1 27  10 10 f 49.099  3.5299 45.140  285.600 285.600 27.775   4.8679  21.189   4.8679  0.11   -0.40  0.07  0.04   6.706779       7.059784 
1 1 1 27  10 11 o 37.018  5.3503 28.398  0.0000  0.0000  13.888   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  10 12 o 86.311  2.8647 82.127  305.800 305.800 82.658   6.9677  67.911   6.9677  0.39   -0.53  0.03  0.09   8.542755       5.729326 
1 1 1 27  10 13 o 179.513 3.0642 174.973 237.600 237.600 327.626  15.558  322.853  15.558  -0.03  -0.05  0.01  -0.03  1.329269       6.128474 
1 1 1 27  10 14 o 112.752 3.2371 109.891 265.200 265.200 120.694  10.308  136.539  10.308  -0.02  -0.26  0.02  -0.00  -7.026222      6.474187 
1 1 1 27  10 15 o 108.847 2.9792 106.118 10.900  10.900  113.727  9.1630  125.801  9.1630  0.37   0.07   -0.07 -0.03  -5.546432      5.958427 
1 1 1 27  10 16 o 142.876 4.4425 139.257 0.0000  0.0000  206.598  12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  10 17 o 50.642  6.8323 45.980  0.0000  0.0000  26.391   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  10 18 o 37.809  7.1398 30.094  0.0000  0.0000  15.224   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  10 19 o 37.969  9.3507 32.582  0.0000  0.0000  15.844   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  10 20 o 53.436  7.4129 50.219  0.0000  0.0000  29.637   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  10 21 f 42.047  7.5372 30.782  0.0000  0.0000  18.946   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  10 22 o 100.970 5.1992 95.967  0.0000  0.0000  104.134  10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  10 23 o 33.709  11.232 5.9132  0.0000  0.0000  12.265   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  10 24 o 97.515  5.3100 94.550  0.0000  0.0000  97.405   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  11 0  o 129.322 2.4015 125.870 132.700 132.700 163.121  8.7812  173.095  8.7812  -0.48  0.52   0.04  0.46   -3.856384      4.802983 
1 1 1 27  11 1  o 96.293  1.9885 92.976  300.100 300.100 103.179  5.3928  83.422   5.3928  0.29   -0.49  0.02  0.03   10.25914       3.976983 
1 1 1 27  11 2  o 45.857  3.4493 34.133  67.700  67.700  16.799   4.3906  26.201   4.3906  0.37   0.90   0.13  -0.13  -10.25109      6.898623 
1 1 1 27  11 3  o 59.365  2.5728 56.110  286.600 286.600 31.212   4.2952  39.945   4.2952  0.07   -0.24  0.01  0.01   -7.355751      5.145594 
1 1 1 27  11 4  o 163.419 2.5083 159.192 169.200 169.200 296.271  11.549  242.152  11.549  -2.50  0.48   -0.31 0.12   16.55835       5.016572 
1 1 1 27  11 5  o 105.710 2.4776 102.245 298.000 298.000 96.737   7.3495  129.141  7.3495  0.76   -1.43  0.09  0.13   -15.32713      4.955113 
1 1 1 27  11 6  o 138.605 2.2306 135.109 302.700 302.700 181.972  8.7335  204.355  8.7335  0.48   -0.74  0.06  0.14   -8.074219      4.461143 
1 1 1 27  11 7  o 33.500  4.9861 27.682  0.0000  0.0000  11.358   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  11 8  o 81.641  2.8672 78.105  1.4000  1.4000  79.938   6.5382  55.551   6.5382  1.29   0.03   -0.12 -0.01  14.93555       5.734481 
1 1 1 27  11 9  o 63.819  3.2903 59.516  0.0000  0.0000  40.947   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  11 10 f 125.026 2.7033 121.878 173.400 173.400 147.515  9.5448  167.702  9.5448  -0.65  0.08   -0.10 0.02   -8.073227      5.406695 
1 1 1 27  11 11 o 124.398 2.7417 121.261 312.400 312.400 183.070  9.5448  131.050  9.5448  0.69   -0.75  0.00  0.04   20.90841       5.483343 
1 1 1 27  11 12 o 83.757  3.4188 80.977  0.0000  0.0000  70.632   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  11 13 o 147.237 3.4196 143.510 0.0000  0.0000  218.338  10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  11 14 o 51.739  3.8280 46.632  0.0000  0.0000  27.012   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  11 15 o 139.927 3.6835 136.383 0.0000  0.0000  197.530  10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  11 16 o 50.217  3.5639 45.610  0.0000  0.0000  25.437   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  11 17 o 41.738  5.3169 37.284  0.0000  0.0000  17.753   4.4383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  11 18 o 75.006  5.3765 71.756  0.0000  0.0000  57.412   8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  11 19 o 55.885  6.0205 52.667  0.0000  0.0000  32.118   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  11 20 o 26.775  9.7496 21.482  0.0000  0.0000  6.6814   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  11 21 o 96.425  4.9246 93.526  0.0000  0.0000  94.780   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  11 22 o 26.013  10.249 19.532  0.0000  0.0000  5.0588   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  12 0  o 51.812  3.2474 48.995  59.100  59.100  23.528   4.7247  30.973   4.7247  0.49   0.83   0.16  -0.29  -7.184612      6.494756 
1 1 1 27  12 1  o 148.055 2.3165 144.244 167.000 167.000 233.562  9.6880  207.552  9.6880  -1.22  0.28   -0.24 0.12   8.783737       4.633058 
1 1 1 27  12 2  o 50.122  3.1184 44.359  196.800 196.800 31.116   4.3429  20.187   4.3429  -0.93  -0.28  -0.12 -0.08  10.90218       6.236707 
1 1 1 27  12 3  o 31.805  4.4266 27.812  0.0000  0.0000  10.213   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  12 4  o 72.712  2.5314 67.615  98.800  98.800  55.694   5.2019  50.778   5.2019  -0.06  0.40   0.20  0.06   3.380196       5.062876 
1 1 1 27  12 5  o 64.530  3.4759 59.452  0.0000  0.0000  41.902   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  12 6  o 44.712  3.6824 41.584  0.0000  0.0000  20.140   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  12 7  o 79.569  2.8431 76.551  138.500 138.500 61.469   6.3950  66.384   6.3950  -0.17  0.15   -0.01 0.09   -3.088860      5.686254 
1 1 1 27  12 8  o 45.713  3.9672 40.448  0.0000  0.0000  21.094   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  12 9  o 78.187  2.9382 75.464  302.900 302.900 71.300   6.4428  52.926   6.4428  0.21   -0.33  0.01  0.02   11.74992       5.876305 
1 1 1 27  12 10 o 68.071  3.4354 64.916  0.0000  0.0000  46.674   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  12 11 o 59.071  3.2317 55.358  0.0000  0.0000  35.125   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  12 12 f 56.777  3.7825 52.056  0.0000  0.0000  32.548   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  12 13 o 18.952  6.9384 8.5509  0.0000  0.0000  3.0543   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  12 14 o 108.305 3.0184 105.562 0.0000  0.0000  118.022  6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  12 15 o 70.227  3.6357 63.807  0.0000  0.0000  49.776   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  12 16 o 55.996  4.2188 44.083  0.0000  0.0000  31.784   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  12 17 o 54.291  4.1315 51.038  0.0000  0.0000  29.875   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  12 18 o 81.042  3.1505 76.383  0.0000  0.0000  66.193   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  12 19 o 58.063  4.4796 51.927  0.0000  0.0000  34.266   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  13 0  o 20.553  5.7165 10.153  0.0000  0.0000  4.4383   2.4339  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  13 1  o 100.446 2.2686 97.783  274.500 274.500 98.407   6.4428  104.707  6.4428  0.02   -0.29  0.11  0.02   -3.135803      4.537150 
1 1 1 27  13 2  o 38.420  4.4097 27.672  0.0000  0.0000  14.938   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  13 3  o 50.453  3.3107 45.156  0.0000  0.0000  25.628   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  13 4  o 64.425  3.4075 61.329  0.0000  0.0000  41.806   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  13 5  o 91.598  3.1261 89.278  0.0000  0.0000  84.424   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  13 6  o 56.888  3.3137 51.763  0.0000  0.0000  32.596   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  13 7  o 15.927  6.3622 7.1365  0.0000  0.0000  1.3840   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  13 8  o 76.290  2.8774 73.080  303.600 303.600 61.516   6.2041  56.267   6.2041  0.21   -0.31  0.07  0.18   3.440598       5.754809 
1 1 1 27  13 9  o 79.028  3.4119 75.497  0.0000  0.0000  62.948   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  13 10 o 26.924  6.3078 10.397  0.0000  0.0000  7.7313   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  13 11 o 75.564  3.3789 71.985  0.0000  0.0000  57.555   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  13 12 o 115.683 3.8366 112.754 0.0000  0.0000  135.298  8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  13 13 o 54.088  4.0587 49.960  0.0000  0.0000  29.637   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  13 14 o 16.792  6.8127 10.785  0.0000  0.0000  1.3363   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  13 15 o 79.158  3.4064 74.481  0.0000  0.0000  63.234   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  13 16 o 112.015 3.5362 107.015 0.0000  0.0000  126.755  7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  13 17 o 30.432  6.3970 19.987  0.0000  0.0000  9.9266   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  14 0  o 89.925  3.3170 87.021  0.0000  0.0000  81.465   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  14 1  o 37.408  4.9117 32.753  0.0000  0.0000  14.222   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  14 2  o 73.022  2.9737 67.365  0.0000  0.0000  53.642   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  14 3  o 43.211  4.6387 37.599  0.0000  0.0000  18.946   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  14 4  o 64.605  3.2503 61.153  0.0000  0.0000  42.045   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  14 5  o 14.122  6.0253 3.1636  0.0000  0.0000  0.0477   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  14 6  o 50.761  3.9017 45.055  0.0000  0.0000  26.057   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  14 7  o 65.889  3.4405 63.005  0.0000  0.0000  43.811   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  14 8  o 32.430  5.1507 20.187  0.0000  0.0000  10.738   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  14 9  o 74.480  3.3961 64.820  0.0000  0.0000  55.980   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  14 10 o 33.880  4.8598 22.131  0.0000  0.0000  11.692   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  14 11 o 145.321 4.4006 141.641 0.0000  0.0000  214.424  12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  14 12 o 97.142  3.1196 93.214  0.0000  0.0000  95.114   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  14 13 o 91.916  3.3230 88.445  0.0000  0.0000  85.283   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  15 0  o 124.224 3.4576 121.077 0.0000  0.0000  155.771  8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  15 1  o 18.279  6.8170 4.2943  0.0000  0.0000  2.7203   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  15 2  o 47.142  4.7580 42.186  0.0000  0.0000  22.621   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  15 3  o 39.554  5.6104 30.993  0.0000  0.0000  16.035   4.4383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  15 4  o 60.415  3.4362 55.358  0.0000  0.0000  36.843   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  15 5  o 70.463  3.7251 65.929  0.0000  0.0000  50.206   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  15 6  o 65.111  3.4449 60.785  0.0000  0.0000  42.808   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  15 7  f 44.862  4.2020 38.066  0.0000  0.0000  20.426   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 27  15 8  o 44.563  4.6585 32.422  0.0000  0.0000  20.235   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  0  0  o 111.565 3.5584 111.565 0.0000  0.0000  124.989  7.9222  124.989  7.9222  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  1  o 17.996  7.7062 5.2380  0.0000  0.0000  4.6292   2.8157  4.6292   2.8157  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  2  f 171.930 4.2109 171.930 0.0000  0.0000  296.605  14.460  296.605  14.460  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  3  o 111.780 3.3797 111.780 0.0000  0.0000  125.419  7.5404  125.419  7.5404  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  4  o 78.341  2.8409 78.165  0.0000  0.0000  61.660   4.4383  61.660   4.4383  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  5  o 204.189 5.1962 204.189 0.0000  0.0000  418.779  21.189  418.779  21.189  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  6  o 135.663 4.3190 135.663 0.0000  0.0000  184.931  11.692  184.931  11.692  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  7  o 133.277 3.7485 133.277 0.0000  0.0000  178.297  9.9743  178.297  9.9743  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  8  o 50.086  7.1846 8.0974  0.0000  0.0000  26.105   6.9677  26.105   6.9677  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  9  o 74.008  6.2775 73.970  0.0000  0.0000  56.171   9.1630  56.171   9.1630  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  10 o 147.143 4.9912 147.143 0.0000  0.0000  217.860  14.651  217.860  14.651  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  11 o 225.055 6.0852 225.055 0.0000  0.0000  509.836  27.346  509.836  27.346  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  12 o 118.096 4.8672 118.096 0.0000  0.0000  140.595  11.454  140.595  11.454  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  13 f 85.083  5.2866 85.083  0.0000  0.0000  73.495   8.9244  73.495   8.9244  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  14 o 40.659  8.0414 36.985  0.0000  0.0000  18.421   5.8223  18.421   5.8223  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  15 o 247.874 6.5563 247.874 0.0000  0.0000  619.649  32.452  619.649  32.452  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  16 o 16.039  10.368 1.6301  0.0000  0.0000  0.4772   7.5404  0.4772   7.5404  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  17 o 70.323  6.4823 70.313  0.0000  0.0000  51.065   8.9721  51.065   8.9721  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  18 o 43.976  9.1707 33.233  0.0000  0.0000  21.905   7.1109  21.905   7.1109  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  19 o 59.650  16.269 59.192  0.0000  0.0000  44.097   16.751  44.097   16.751  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  20 o 31.605  17.287 3.6034  0.0000  0.0000  15.415   15.367  15.415   15.367  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  21 o 22.687  14.273 18.009  0.0000  0.0000  4.0088   13.267  4.0088   13.267  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  22 o 39.013  18.522 31.001  0.0000  0.0000  24.053   16.322  24.053   16.322  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 28  0  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  0  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  0  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  0  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  0  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  0  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  0  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  0  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  1  0  o 159.342 2.0119 155.397 228.800 228.800 254.322  9.0676  254.226  9.0676  -0.00  -0.00  0.02  -0.17  0.2995300E-01  4.023877 
1 1 1 28  1  1  o 85.094  1.4534 74.791  214.900 214.900 80.176   3.4839  65.143   3.4839  -0.56  -0.39  -0.03 -0.07  8.833229       2.906716 
1 1 1 28  1  2  o 102.843 1.9614 98.764  156.600 156.600 132.768  5.5837  82.085   5.5837  -5.45  2.36   -0.56 0.60   24.64083       3.922870 
1 1 1 28  1  3  o 214.296 2.2283 208.798 259.100 259.100 456.529  13.506  463.592  13.506  -0.03  -0.18  0.17  -0.07  -1.647980      4.456610 
1 1 1 28  1  4  o 187.831 2.0061 182.947 296.700 296.700 331.826  10.642  375.493  10.642  0.91   -1.82  0.26  0.35   -11.62416      4.012214 
1 1 1 28  1  5  o 168.426 2.3561 164.064 61.900  61.900  297.464  11.215  271.359  11.215  0.39   0.73   0.10  -0.15  7.749695       4.712216 
1 1 1 28  1  6  o 185.665 2.3738 181.007 199.600 199.600 330.012  12.456  361.271  12.456  -0.76  -0.27  -0.11 -0.09  -8.418198      4.747541 
1 1 1 28  1  7  o 264.727 2.9771 258.028 214.600 214.600 719.774  22.287  687.036  22.287  -0.15  -0.10  -0.01 -0.02  6.183502       5.954283 
1 1 1 28  1  8  o 103.531 2.2759 97.836  323.700 323.700 127.328  6.5859  89.196   6.5859  2.40   -1.76  -0.12 0.39   18.41545       4.551866 
1 1 1 28  1  9  o 141.286 2.3054 137.630 59.500  59.500  195.287  9.2107  204.927  9.2107  0.15   0.26   0.06  -0.11  -3.411621      4.610794 
1 1 1 28  1  10 o 90.546  2.4299 84.948  308.100 308.100 89.769   6.2041  74.975   6.2041  0.55   -0.70  0.05  0.19   8.169579       4.859846 
1 1 1 28  1  11 o 169.665 2.5261 165.367 132.300 132.300 286.440  12.122  291.069  12.122  -0.02  0.03   0.00  0.01   -1.364227      5.052121 
1 1 1 28  1  12 o 174.570 2.6584 170.127 355.300 355.300 299.803  13.124  311.972  13.124  0.14   -0.01  -0.03 0.00   -3.485611      5.316803 
1 1 1 28  1  13 o 109.698 2.3242 106.692 88.500  88.500  125.848  7.2063  115.635  7.2063  0.00   0.17   0.02  -0.00  4.655037       4.648311 
1 1 1 28  1  14 o 31.007  8.5699 24.900  0.0000  0.0000  10.118   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  1  15 f 33.661  6.7598 27.074  0.0000  0.0000  11.883   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  1  16 o 135.782 2.4605 132.332 335.300 335.300 183.642  9.4494  186.601  9.4494  0.05   -0.02  -0.03 0.03   -1.089569      4.921014 
1 1 1 28  1  17 o 61.898  5.3200 58.176  0.0000  0.0000  38.704   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  1  18 o 174.697 3.7962 170.291 174.300 174.300 303.334  18.756  313.929  18.756  -0.15  0.01   -0.06 0.01   -3.032333      7.592408 
1 1 1 28  1  19 o 91.887  3.4445 86.754  345.000 345.000 98.407   8.8767  73.066   8.8767  0.98   -0.26  -0.10 0.06   13.78946       6.888932 
1 1 1 28  1  20 o 56.713  7.8260 53.124  0.0000  0.0000  33.025   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  1  21 o 67.993  8.8088 65.470  0.0000  0.0000  47.963   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  1  22 o 34.529  13.765 23.763  0.0000  0.0000  8.3994   14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  1  23 f 84.702  10.508 80.403  0.0000  0.0000  76.120   17.801  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  1  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  1  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  1  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  1  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  1  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  1  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  1  30 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  2  0  o 140.407 1.8084 136.630 344.800 344.800 179.586  7.1586  215.999  7.1586  1.92   -0.52  -0.28 0.16   -12.96715      3.616728 
1 1 1 28  2  1  o 139.200 1.7219 135.617 138.500 138.500 200.107  6.7768  187.937  6.7768  -0.65  0.58   -0.06 0.52   4.371277       3.443753 
1 1 1 28  2  2  o 72.743  1.6703 65.399  56.800  56.800  54.024   3.4361  51.924   3.4361  0.03   0.04   0.01  -0.01  1.443336       3.340644 
1 1 1 28  2  3  o 89.790  1.8850 85.187  295.700 295.700 88.194   4.7724  73.591   4.7724  0.10   -0.20  0.01  0.01   8.132065       3.769909 
1 1 1 28  2  4  o 35.466  3.3837 21.760  206.600 206.600 11.788   3.3884  13.506   3.3884  -0.28  -0.14  -0.21 -0.29  -2.422123      6.767491 
1 1 1 28  2  5  o 186.426 2.4266 181.631 318.900 318.900 359.983  12.790  336.884  12.790  0.51   -0.44  -0.03 0.19   6.195068       4.853227 
1 1 1 28  2  6  o 122.875 2.0960 115.236 214.300 214.300 135.727  7.2541  167.607  7.2541  -1.93  -1.32  -0.17 -0.44  -12.97240      4.191976 
1 1 1 28  2  7  o 100.157 2.0792 94.973  302.700 302.700 110.290  5.8701  91.153   5.8701  0.33   -0.52  0.03  0.05   9.553658       4.158412 
1 1 1 28  2  8  o 68.598  2.6951 63.099  81.400  81.400  41.806   5.2019  52.926   5.2019  0.05   0.33   0.03  -0.01  -8.104988      5.390298 
1 1 1 28  2  9  o 120.313 2.4557 116.570 21.200  21.200  139.402  8.3517  150.999  8.3517  0.25   0.10   -0.04 -0.04  -4.819481      4.911433 
1 1 1 28  2  10 o 117.673 2.2526 113.090 226.200 226.200 144.365  7.4927  133.341  7.4927  -0.65  -0.68  0.03  -0.62  4.684303       4.505105 
1 1 1 28  2  11 f 178.472 3.7817 173.943 333.900 333.900 320.276  19.090  321.326  19.090  0.01   -0.01  -0.04 0.05   -0.2941284     7.563326 
1 1 1 28  2  12 o 76.603  2.4014 69.952  195.800 195.800 68.532   5.1542  49.919   5.1542  -1.62  -0.46  -0.26 -0.16  12.14856       4.802855 
1 1 1 28  2  13 o 61.702  3.1285 57.975  84.800  84.800  51.542   5.2496  26.964   5.2496  0.10   1.15   0.07  -0.01  19.91665       6.256956 
1 1 1 28  2  14 o 178.841 2.8547 174.330 96.900  96.900  344.568  14.413  298.944  14.413  -0.10  0.83   0.08  0.02   12.75549       5.709402 
1 1 1 28  2  15 o 86.808  2.9615 82.942  191.300 191.300 64.571   7.2063  87.860   7.2063  -1.23  -0.25  -0.15 -0.06  -13.41434      5.922902 
1 1 1 28  2  16 o 77.545  2.6620 74.733  21.400  21.400  65.716   5.8223  55.360   5.8223  0.63   0.25   -0.13 -0.12  6.677498       5.323992 
1 1 1 28  2  17 o 104.417 3.4452 101.759 166.000 166.000 104.516  10.165  115.588  10.165  -0.38  0.10   -0.11 0.06   -5.301796      6.890489 
1 1 1 28  2  18 o 109.090 5.5997 106.327 0.0000  0.0000  120.503  12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  2  19 o 81.440  3.5662 78.607  166.900 166.900 70.011   8.2085  64.141   8.2085  -0.09  0.02   -0.01 0.01   3.603928       7.132360 
1 1 1 28  2  20 o 28.618  11.065 21.957  0.0000  0.0000  6.0610   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  2  21 o 78.415  5.3862 72.709  0.0000  0.0000  62.375   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  2  22 o 35.017  14.276 29.257  0.0000  0.0000  7.3972   15.797  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  2  23 o 35.925  14.947 16.010  0.0000  0.0000  7.1109   17.753  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  2  24 f 126.061 9.5781 122.868 0.0000  0.0000  167.893  24.148  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  2  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  2  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  2  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  2  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  2  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  3  0  o 132.878 1.7158 129.369 92.700  92.700  185.599  6.4428  168.132  6.4428  -0.03  0.61   0.11  0.01   6.572586       3.431645 
1 1 1 28  3  1  o 115.387 1.7161 109.499 179.500 179.500 121.601  5.5837  145.511  5.5837  -0.67  0.01   -0.06 0.00   -10.36067      3.432138 
1 1 1 28  3  2  o 277.093 2.6976 270.100 249.300 249.300 764.969  21.142  774.896  21.142  -0.06  -0.15  0.11  -0.10  -1.791229      5.395201 
1 1 1 28  3  3  o 274.381 3.2416 267.383 7.1000  7.1000  775.803  25.151  736.287  25.151  1.01   0.13   -0.40 -0.10  7.200836       6.483222 
1 1 1 28  3  4  o 161.706 2.3405 157.665 217.700 217.700 246.590  10.690  277.993  10.690  -0.67  -0.51  -0.03 -0.11  -9.709747      4.680933 
1 1 1 28  3  5  o 122.154 2.4725 118.356 351.800 351.800 150.426  8.5426  148.756  8.5426  0.03   -0.00  -0.04 0.01   0.6837006      4.945059 
1 1 1 28  3  6  o 176.360 2.7848 171.882 255.400 255.400 319.942  13.888  304.241  13.888  -0.07  -0.28  0.07  -0.04  4.451462       5.569533 
1 1 1 28  3  7  o 147.725 2.4751 143.797 197.900 197.900 239.479  10.308  199.057  10.308  -2.64  -0.85  -0.55 -0.40  13.68166       4.950183 
1 1 1 28  3  8  o 112.783 2.3192 109.393 54.600  54.600  125.037  7.3972  130.000  7.3972  0.22   0.31   0.15  -0.44  -2.200378      4.638460 
1 1 1 28  3  9  o 82.413  2.2735 74.996  187.800 187.800 70.298   5.2974  65.907   5.2974  -0.50  -0.07  -0.53 -0.15  2.663780       4.546937 
1 1 1 28  3  10 o 168.996 2.5873 164.726 244.300 244.300 297.607  12.361  275.702  12.361  -0.13  -0.27  0.02  -0.03  6.481018       5.174691 
1 1 1 28  3  11 o 159.130 2.5878 155.012 226.600 226.600 247.974  11.645  260.335  11.645  -0.29  -0.30  0.01  -0.19  -3.883774      5.175556 
1 1 1 28  3  12 o 164.049 2.8143 159.998 44.800  44.800  291.642  13.029  249.740  13.029  0.96   0.95   -0.00 -0.20  12.77112       5.628583 
1 1 1 28  3  13 o 160.573 2.7357 156.369 207.400 207.400 243.870  12.408  274.461  12.408  -1.60  -0.83  -0.37 -0.52  -9.525589      5.471366 
1 1 1 28  3  14 o 134.482 3.2500 130.775 55.700  55.700  185.456  12.361  178.631  12.361  0.12   0.18   0.06  -0.14  2.537338       6.500022 
1 1 1 28  3  15 o 122.492 2.5244 119.378 355.000 355.000 160.114  8.7335  141.550  8.7335  0.30   -0.03  -0.03 0.00   7.577881       5.048797 
1 1 1 28  3  16 f 106.465 3.8051 101.743 136.600 136.600 118.213  11.454  110.911  11.454  -0.04  0.04   -0.00 0.01   3.429176       7.610158 
1 1 1 28  3  17 o 155.848 3.2653 151.990 221.700 221.700 262.912  14.365  227.501  14.365  -0.83  -0.74  -0.02 -0.20  11.36082       6.530594 
1 1 1 28  3  18 o 84.905  4.4405 79.927  0.0000  0.0000  72.684   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  3  19 o 19.048  7.9343 12.510  0.0000  0.0000  0.9545   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  3  20 o 27.202  10.339 11.744  0.0000  0.0000  5.8223   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  3  21 o 49.217  9.6528 44.634  0.0000  0.0000  26.105   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  3  22 o 142.993 5.5903 139.371 0.0000  0.0000  207.838  15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  3  23 o 136.514 8.5300 133.056 0.0000  0.0000  194.571  23.289  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  3  24 o 128.232 8.4110 124.986 0.0000  0.0000  171.711  21.571  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  3  25 o 30.187  13.753 26.142  0.0000  0.0000  -6.5382  18.421  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  3  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  3  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  3  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  3  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  4  0  o 72.816  1.9525 64.013  252.900 252.900 48.392   4.0088  58.032   4.0088  -0.15  -0.49  0.07  -0.05  -6.619576      3.904988 
1 1 1 28  4  1  o 80.811  1.8430 75.641  271.400 271.400 59.655   4.1997  71.395   4.1997  0.03   -1.10  0.32  0.02   -7.263962      3.685972 
1 1 1 28  4  2  o 98.804  1.7533 93.124  303.100 303.100 111.054  4.8679  85.283   4.8679  0.78   -1.20  0.06  0.15   13.04151       3.506624 
1 1 1 28  4  3  o 75.081  2.2943 70.421  232.000 232.000 59.273   4.8679  53.785   4.8679  -0.23  -0.29  0.04  -0.16  3.654869       4.588554 
1 1 1 28  4  4  o 179.012 2.4039 174.434 271.000 271.000 328.198  12.170  314.358  12.170  0.01   -0.40  0.17  0.01   3.865646       4.807898 
1 1 1 28  4  5  o 34.930  4.6239 28.190  229.100 229.100 22.001   4.4383  4.9156   4.4383  -1.53  -1.77  0.04  -0.31  23.72150       9.247705 
1 1 1 28  4  6  o 234.683 2.7107 228.747 33.200  33.200  544.770  17.992  560.424  17.992  0.10   0.07   -0.01 -0.02  -3.335052      5.421451 
1 1 1 28  4  7  o 213.498 3.0432 208.062 29.700  29.700  448.559  18.374  467.076  18.374  0.23   0.13   -0.04 -0.06  -4.336548      6.086349 
1 1 1 28  4  8  o 145.096 3.3407 135.360 37.400  37.400  222.394  13.697  201.205  13.697  0.17   0.13   -0.00 -0.02  7.301895       6.681310 
1 1 1 28  4  9  o 149.673 2.4271 145.897 225.900 225.900 211.275  10.261  238.525  10.261  -0.84  -0.87  0.01  -0.29  -9.103302      4.854222 
1 1 1 28  4  10 o 266.314 3.2913 259.543 212.100 212.100 678.684  24.769  748.839  24.769  -0.75  -0.47  -0.04 -0.09  -13.17136      6.582543 
1 1 1 28  4  11 f 163.081 2.5697 158.772 223.300 223.300 250.504  11.836  283.863  11.836  -1.30  -1.23  -0.03 -0.52  -10.22775      5.139382 
1 1 1 28  4  12 o 136.857 2.3728 133.351 100.400 100.400 203.114  9.1630  173.286  9.1630  -0.15  0.83   0.09  0.03   10.89734       4.745583 
1 1 1 28  4  13 o 159.053 2.6956 155.020 27.600  27.600  262.435  12.122  245.922  12.122  0.13   0.07   -0.01 -0.01  5.190903       5.391233 
1 1 1 28  4  14 o 200.869 3.6218 195.805 347.500 347.500 394.201  20.569  420.115  20.569  0.47   -0.10  -0.12 0.06   -6.450531      7.243618 
1 1 1 28  4  15 o 92.683  3.6257 89.938  249.300 249.300 110.863  9.2585  65.477   9.2585  -0.88  -2.33  0.18  -0.16  24.48435       7.251446 
1 1 1 28  4  16 o 77.091  3.5467 73.840  232.100 232.100 68.055   7.6836  52.449   7.6836  -0.49  -0.63  0.04  -0.14  10.12166       7.093400 
1 1 1 28  4  17 o 53.121  6.9177 47.391  0.0000  0.0000  28.778   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  4  18 o 98.394  4.7048 93.687  0.0000  0.0000  97.739   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  4  19 o 86.165  5.2064 82.226  0.0000  0.0000  75.165   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  4  20 f 94.366  6.0435 91.932  0.0000  0.0000  90.676   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  4  21 o 174.762 5.6937 170.337 0.0000  0.0000  310.397  19.901  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  4  22 o 28.069  9.4264 20.361  0.0000  0.0000  7.9222   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  4  23 o 106.583 6.0448 103.652 0.0000  0.0000  116.160  12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  4  24 o 94.778  10.071 90.731  0.0000  0.0000  95.925   19.090  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  4  25 o 30.824  13.363 23.629  0.0000  0.0000  1.4317   15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  4  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  4  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  4  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  4  29 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  5  0  o 126.117 2.0081 122.286 33.900  33.900  152.956  7.1586  165.841  7.1586  0.16   0.10   -0.01 -0.02  -5.108551      4.016135 
1 1 1 28  5  1  o 105.872 1.8261 101.411 65.800  65.800  99.600   5.4405  125.658  5.4405  0.98   2.18   0.34  -0.38  -12.30611      3.652159 
1 1 1 28  5  2  o 156.751 2.4220 152.800 259.000 259.000 247.831  10.738  244.872  10.738  -0.02  -0.10  0.18  -0.07  0.9438171      4.843956 
1 1 1 28  5  3  o 96.948  2.2319 91.735  307.000 307.000 109.909  6.0610  79.699   6.0610  1.42   -1.89  0.10  0.34   15.58015       4.463723 
1 1 1 28  5  4  o 30.068  4.2213 16.039  153.400 153.400 1.7181   3.8179  17.897   3.8179  -0.77  0.39   -0.02 0.03   -24.27310      8.442645 
1 1 1 28  5  5  o 112.689 2.0969 108.249 203.000 203.000 123.653  6.6814  130.907  6.6814  -0.34  -0.14  -0.14 -0.14  -3.218605      4.193738 
1 1 1 28  5  6  f 65.233  3.0044 60.620  38.800  38.800  49.967   5.4883  36.079   5.4883  0.59   0.48   -0.02 -0.10  10.64462       6.008850 
1 1 1 28  5  7  o 158.217 2.4528 154.309 282.300 282.300 251.029  10.977  251.172  10.977  0.00   -0.01  0.24  0.11   -0.4524231E-01 4.905659 
1 1 1 28  5  8  o 167.914 2.5428 163.650 90.700  90.700  289.208  12.074  276.704  12.074  -0.00  0.16   0.03  0.00   3.723236       5.085536 
1 1 1 28  5  9  o 202.095 2.7071 197.010 301.000 301.000 392.244  15.463  428.276  15.463  0.50   -0.83  0.10  0.18   -8.914551      5.414140 
1 1 1 28  5  10 o 37.951  6.8528 27.164  0.0000  0.0000  15.033   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  5  11 o 126.680 2.4243 123.476 16.000  16.000  163.025  8.6858  159.064  8.6858  0.04   0.01   -0.01 -0.00  1.563423       4.848546 
1 1 1 28  5  12 o 126.541 2.1750 123.308 52.800  52.800  153.719  7.7790  167.655  7.7790  0.31   0.41   0.04  -0.13  -5.506287      4.349981 
1 1 1 28  5  13 o 41.828  5.8759 31.367  0.0000  0.0000  17.706   4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  5  14 o 66.395  3.9916 61.434  254.200 254.200 56.983   7.3018  33.693   7.3018  -0.26  -0.92  0.07  -0.04  17.53838       7.983144 
1 1 1 28  5  15 o 100.541 3.3873 97.477  259.200 259.200 122.555  9.4971  83.279   9.4971  -0.31  -1.64  0.15  -0.06  19.53272       6.774665 
1 1 1 28  5  16 o 113.112 2.8238 110.252 15.400  15.400  137.207  9.0199  120.646  9.0199  0.26   0.07   -0.02 -0.01  7.320274       5.647507 
1 1 1 28  5  17 o 99.866  3.6443 96.532  161.000 161.000 123.367  10.118  80.606   10.118  -0.71  0.24   -0.02 0.02   21.40906       7.288525 
1 1 1 28  5  18 o 80.467  5.8419 74.274  0.0000  0.0000  65.764   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  5  19 o 40.553  9.8513 32.235  0.0000  0.0000  17.897   7.9222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  5  20 o 123.133 5.2711 120.015 0.0000  0.0000  153.719  12.981  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  5  21 o 59.176  7.7019 56.209  0.0000  0.0000  36.223   9.1153  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  5  22 o 86.081  5.0451 83.503  0.0000  0.0000  75.261   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  5  23 o 42.225  11.058 35.452  0.0000  0.0000  19.949   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  5  24 o 80.489  6.3740 76.887  0.0000  0.0000  66.575   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  5  25 o 55.994  16.259 50.899  0.0000  0.0000  38.466   19.281  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  5  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  5  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  5  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  6  0  o 56.216  2.1414 49.033  131.200 131.200 24.960   3.3407  39.181   3.3407  -1.12  1.28   0.04  0.27   -12.64923      4.282765 
1 1 1 28  6  1  o 116.549 1.5782 110.951 192.700 192.700 133.771  5.2019  138.257  5.2019  -0.32  -0.07  -0.33 -0.16  -1.924538      3.156341 
1 1 1 28  6  2  o 304.182 3.4567 296.538 325.400 325.400 955.913  29.732  906.042  29.732  0.88   -0.61  -0.13 0.35   8.197662       6.913458 
1 1 1 28  6  3  o 151.739 2.2821 147.824 30.900  30.900  243.631  9.7834  218.433  9.7834  0.66   0.40   -0.06 -0.12  8.303162       4.564218 
1 1 1 28  6  4  o 279.454 3.1341 272.382 52.300  52.300  801.144  24.769  768.930  24.769  0.11   0.15   0.01  -0.02  5.763702       6.268295 
1 1 1 28  6  5  o 95.141  2.1598 91.151  146.200 146.200 102.989  5.7746  79.270   5.7746  -1.38  0.92   -0.10 0.24   12.46513       4.319548 
1 1 1 28  6  6  o 18.955  6.2180 5.9585  0.0000  0.0000  3.4839   2.7203  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  6  7  o 85.326  2.5312 78.258  165.300 165.300 73.161   6.1087  72.970   6.1087  -0.02  0.00   -0.28 0.16   0.1118622      5.062329 
1 1 1 28  6  8  o 38.579  4.6451 32.990  203.700 203.700 27.728   4.6770  5.9178   4.6770  -0.85  -0.37  -0.02 -0.03  27.85737       9.290194 
1 1 1 28  6  9  o 55.577  2.5998 51.655  284.600 284.600 35.507   4.0565  26.821   4.0565  0.08   -0.33  0.03  0.02   7.814243       5.199622 
1 1 1 28  6  10 o 110.475 2.1967 107.338 114.000 114.000 107.761  6.8245  138.018  6.8245  -0.75  1.67   0.18  0.20   -13.69405      4.393370 
1 1 1 28  6  11 o 84.565  2.9758 80.879  144.700 144.700 68.389   7.1109  75.595   7.1109  -0.37  0.26   -0.07 0.20   -4.260826      5.951573 
1 1 1 28  6  12 o 104.822 2.6886 101.021 343.600 343.600 112.629  7.9699  108.286  7.9699  0.06   -0.02  -0.02 0.01   2.071564       5.377152 
1 1 1 28  6  13 o 22.666  8.7179 11.220  0.0000  0.0000  3.6270   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  6  14 o 221.957 3.3852 216.399 105.300 105.300 518.761  21.237  476.143  21.237  -0.25  0.91   0.18  0.11   9.600403       6.770457 
1 1 1 28  6  15 f 123.951 3.3939 120.811 163.200 163.200 164.219  11.883  146.322  11.883  -0.14  0.04   -0.01 0.01   7.219215       6.787746 
1 1 1 28  6  16 o 94.517  3.3031 89.677  102.700 102.700 91.964   8.8290  88.433   8.8290  -0.04  0.16   0.14  0.06   1.868217       6.606114 
1 1 1 28  6  17 o 93.384  5.4427 90.330  0.0000  0.0000  88.433   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  6  18 o 130.252 4.6349 126.955 0.0000  0.0000  171.473  12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  6  19 o 86.697  5.8075 84.143  0.0000  0.0000  76.454   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  6  20 o 65.378  5.0368 60.845  0.0000  0.0000  43.381   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  6  21 o 113.657 4.8498 110.778 0.0000  0.0000  131.050  11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  6  22 o 26.335  9.7029 12.005  0.0000  0.0000  6.1564   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  6  23 o 65.208  6.2941 60.255  0.0000  0.0000  43.668   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  6  24 o 27.562  9.8701 6.8639  0.0000  0.0000  7.2063   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  6  25 o 22.612  10.566 7.0170  0.0000  0.0000  -8.8290  11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  6  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  6  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  7  0  o 81.858  1.5256 75.248  346.900 346.900 68.532   3.5316  65.668   3.5316  0.28   -0.07  -0.32 0.16   1.749039       3.051189 
1 1 1 28  7  1  o 45.263  3.1723 29.014  42.300  42.300  19.471   4.0565  21.762   4.0565  0.11   0.10   -0.01 -0.07  -2.530502      6.344663 
1 1 1 28  7  2  o 213.865 2.7704 208.473 23.000  23.000  444.025  16.751  474.902  16.751  0.64   0.27   -0.11 -0.12  -7.218918      5.540844 
1 1 1 28  7  3  f 267.792 3.0373 261.003 180.800 180.800 732.565  23.003  709.227  23.003  -0.32  -0.00  -0.10 -0.00  4.357300       6.074575 
1 1 1 28  7  4  o 86.756  2.3073 83.309  173.900 173.900 84.758   5.6314  66.766   5.6314  -1.59  0.17   -0.36 0.08   10.36931       4.614593 
1 1 1 28  7  5  o 84.609  2.3731 81.294  149.400 149.400 72.159   5.6792  71.491   5.6792  -0.02  0.01   -0.03 0.05   0.3948288      4.746295 
1 1 1 28  7  6  o 53.740  3.1414 37.968  188.800 188.800 30.162   4.7724  27.966   4.7724  -0.05  -0.01  -0.01 -0.00  2.042515       6.282860 
1 1 1 28  7  7  o 91.516  2.3484 88.422  325.600 325.600 91.630   6.0610  76.788   6.0610  0.13   -0.09  -0.00 0.01   8.109085       4.696873 
1 1 1 28  7  8  o 52.378  2.7753 43.904  326.000 326.000 29.493   4.1043  25.723   4.1043  0.22   -0.15  -0.04 0.09   3.599060       5.550665 
1 1 1 28  7  9  o 59.053  2.8297 55.208  358.100 358.100 36.127   4.7247  34.027   4.7247  0.13   -0.00  -0.10 0.01   1.777939       5.659304 
1 1 1 28  7  10 o 56.632  3.8627 45.969  191.900 191.900 28.825   6.1564  36.223   6.1564  -0.17  -0.04  -0.02 -0.01  -6.530949      7.725323 
1 1 1 28  7  11 o 127.442 2.8570 124.175 30.500  30.500  188.510  10.213  140.118  10.213  1.46   0.86   -0.07 -0.13  18.98591       5.713996 
1 1 1 28  7  12 o 34.826  4.2481 13.693  0.0000  0.0000  12.217   2.9589  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  7  13 o 141.956 2.8652 138.363 100.100 100.100 207.743  11.502  198.150  11.502  -0.01  0.06   0.01  0.00   3.378693       5.730302 
1 1 1 28  7  14 o 115.126 2.8581 112.228 178.100 178.100 134.725  9.3062  132.243  9.3062  -0.07  0.00   -0.07 0.00   1.077812       5.716100 
1 1 1 28  7  15 o 90.656  3.3770 88.059  214.800 214.800 95.448   8.5903  71.491   8.5903  -0.93  -0.65  -0.05 -0.13  13.21338       6.753991 
1 1 1 28  7  16 o 42.413  6.1325 35.858  0.0000  0.0000  18.326   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  7  17 o 49.121  7.8697 45.559  0.0000  0.0000  24.864   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  7  18 o 63.839  5.6815 59.970  0.0000  0.0000  41.472   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  7  19 o 96.848  5.9133 94.368  0.0000  0.0000  95.782   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  7  20 o 33.962  9.6578 29.198  0.0000  0.0000  12.551   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  7  21 o 59.822  6.9007 53.608  0.0000  0.0000  36.938   8.2563  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  7  22 o 72.401  6.5257 69.799  0.0000  0.0000  53.928   9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  7  23 o 27.116  10.541 17.718  0.0000  0.0000  5.6792   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  7  24 f 39.071  9.4368 30.435  0.0000  0.0000  16.942   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  7  25 f 30.684  11.484 16.743  0.0000  0.0000  8.7335   9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  7  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  8  0  o 51.803  1.7917 46.890  223.600 223.600 27.441   2.6248  26.344   2.6248  -0.17  -0.16  -0.03 -0.64  1.059460       3.583458 
1 1 1 28  8  1  o 86.536  2.2939 82.921  185.800 185.800 90.342   5.5360  61.325   5.5360  -1.79  -0.18  -0.18 -0.04  16.76543       4.587827 
1 1 1 28  8  2  o 112.684 2.0520 109.674 233.200 233.200 130.859  6.5382  123.844  6.5382  -0.28  -0.38  0.09  -0.32  3.112877       4.103967 
1 1 1 28  8  3  o 64.248  2.4688 54.210  74.500  74.500  41.997   4.4861  40.900   4.4861  0.01   0.03   0.02  -0.01  0.8542404      4.937651 
1 1 1 28  8  4  o 138.713 2.2883 135.197 268.200 268.200 185.217  8.9721  201.157  8.9721  -0.01  -0.20  0.02  -0.00  -5.745621      4.576607 
1 1 1 28  8  5  o 88.693  2.3019 84.526  233.500 233.500 78.506   5.7746  79.413   5.7746  -0.03  -0.04  0.04  -0.12  -0.5111694     4.603863 
1 1 1 28  8  6  o 120.242 2.3069 117.128 254.600 254.600 133.723  7.8267  157.012  7.8267  -0.27  -0.99  0.15  -0.09  -9.684357      4.613883 
1 1 1 28  8  7  o 72.991  2.6596 68.292  232.500 232.500 51.733   5.4883  55.408   5.4883  -0.10  -0.13  0.02  -0.07  -2.517281      5.319211 
1 1 1 28  8  8  o 113.047 2.7698 109.846 10.200  10.200  140.404  8.8290  117.210  8.8290  0.41   0.07   -0.03 -0.01  10.25854       5.539589 
1 1 1 28  8  9  o 87.818  2.7583 83.357  353.200 353.200 85.665   6.8245  69.916   6.8245  0.28   -0.03  -0.02 0.00   8.966782       5.516610 
1 1 1 28  8  10 o 77.738  2.9871 74.121  288.100 288.100 67.720   6.5382  54.405   6.5382  0.19   -0.59  0.08  0.06   8.564018       5.974295 
1 1 1 28  8  11 o 44.715  3.3619 33.538  0.0000  0.0000  20.092   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  8  12 o 73.090  2.9054 69.637  50.600  50.600  43.715   5.9178  64.952   5.9178  0.45   0.54   0.01  -0.04  -14.52817      5.810759 
1 1 1 28  8  13 o 60.638  3.5387 57.994  230.500 230.500 45.481   5.9655  29.732   5.9655  -0.64  -0.78  0.02  -0.12  12.98608       7.077392 
1 1 1 28  8  14 o 129.800 3.2630 126.489 291.800 291.800 168.227  11.979  172.332  11.979  0.03   -0.09  0.05  0.05   -1.580994      6.525974 
1 1 1 28  8  15 o 94.224  3.3037 91.683  55.400  55.400  82.419   8.7812  97.357   8.7812  0.13   0.19   0.01  -0.02  -7.926636      6.607393 
1 1 1 28  8  16 o 114.989 2.9204 112.133 62.700  62.700  135.870  9.4971  131.003  9.4971  0.09   0.17   0.08  -0.11  2.116653       5.840815 
1 1 1 28  8  17 o 140.161 4.8010 136.612 0.0000  0.0000  199.153  13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  8  18 o 79.083  5.2803 75.129  0.0000  0.0000  63.616   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  8  19 o 96.908  5.0232 94.454  0.0000  0.0000  95.448   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  8  20 o 17.058  8.1588 9.8542  0.0000  0.0000  -9.7834  7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  8  21 o 75.139  6.0021 71.459  0.0000  0.0000  57.842   9.0199  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  8  22 o 66.517  6.0985 63.278  0.0000  0.0000  45.481   8.1131  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  8  23 o 110.187 5.2624 107.398 0.0000  0.0000  124.083  11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  8  24 o 49.059  9.3819 33.604  0.0000  0.0000  26.439   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  8  25 o 32.049  10.988 25.156  0.0000  0.0000  10.881   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  9  0  o 123.398 1.7367 120.322 260.800 260.800 154.721  6.0610  150.522  6.0610  -0.02  -0.15  0.11  -0.04  1.701706       3.473361 
1 1 1 28  9  1  o 40.019  2.8299 29.265  321.700 321.700 15.033   3.1975  17.228   3.1975  0.13   -0.10  -0.01 0.06   -2.742825      5.659723 
1 1 1 28  9  2  o 79.856  2.3679 75.371  295.600 295.600 61.516   5.3451  66.623   5.3451  0.07   -0.15  0.03  0.03   -3.197296      4.735793 
1 1 1 28  9  3  f 32.418  4.5637 19.623  0.0000  0.0000  10.595   2.9589  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  9  4  o 61.256  2.2992 54.960  87.500  87.500  42.427   3.9611  33.216   3.9611  0.04   0.93   0.24  -0.02  7.518223       4.598391 
1 1 1 28  9  5  o 107.297 2.2066 104.275 217.300 217.300 98.025   6.6336  134.582  6.6336  -1.50  -1.14  -0.05 -0.18  -17.03521      4.413247 
1 1 1 28  9  6  o 115.994 2.6505 113.059 3.4000  3.4000  142.934  8.6858  127.948  8.6858  0.22   0.01   -0.02 -0.00  6.459549       5.301075 
1 1 1 28  9  7  o 144.616 2.9794 140.880 98.800  98.800  198.055  12.170  223.778  12.170  -0.16  1.02   0.21  0.07   -8.893661      5.958854 
1 1 1 28  9  8  o 24.989  5.8304 16.465  0.0000  0.0000  6.5859   2.8634  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  9  9  o 122.935 2.7478 119.820 268.100 268.100 160.114  9.5448  144.365  9.5448  -0.03  -0.95  0.34  -0.02  6.405418       5.495673 
1 1 1 28  9  10 o 84.549  3.0537 81.803  231.700 231.700 73.400   7.3018  70.823   7.3018  -0.04  -0.06  0.01  -0.04  1.524040       6.107456 
1 1 1 28  9  11 o 33.146  3.9595 23.460  0.0000  0.0000  11.072   2.6248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  9  12 o 52.929  3.6968 46.809  0.0000  0.0000  28.205   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  9  13 o 84.619  3.3575 79.431  268.400 268.400 59.130   7.9222  87.001   7.9222  -0.04  -1.36  0.13  -0.01  -16.46854      6.714963 
1 1 1 28  9  14 o 103.722 2.9306 101.077 291.500 291.500 103.561  8.5903  113.774  8.5903  0.15   -0.37  0.08  0.08   -4.923233      5.861259 
1 1 1 28  9  15 o 75.586  4.8301 71.437  0.0000  0.0000  57.937   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  9  16 o 17.156  7.8275 6.8753  0.0000  0.0000  -3.6270  6.0132  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  9  17 o 111.534 4.4500 108.709 0.0000  0.0000  125.992  9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  9  18 o 36.790  9.8070 32.932  0.0000  0.0000  14.938   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  9  19 o 59.462  5.4978 52.859  0.0000  0.0000  36.079   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  9  20 o 86.102  5.9307 82.814  0.0000  0.0000  76.024   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  9  21 o 40.875  9.8986 37.222  0.0000  0.0000  18.660   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  9  22 o 84.833  5.6538 82.256  0.0000  0.0000  73.781   9.5925  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  9  23 o 31.448  11.428 15.894  0.0000  0.0000  9.7834   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  10 0  o 69.111  1.5626 65.105  148.900 148.900 48.535   3.0543  47.199   3.0543  -0.08  0.05   -0.05 0.09   0.9667587      3.125247 
1 1 1 28  10 1  f 21.260  6.7804 8.3833  0.0000  0.0000  4.5338   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  10 2  o 161.098 2.3673 157.024 358.900 358.900 265.060  10.786  256.565  10.786  0.10   -0.00  -0.02 0.00   2.636581       4.734617 
1 1 1 28  10 3  o 134.514 2.0327 131.273 3.0000  3.0000  186.983  7.7313  176.293  7.7313  0.69   0.04   -0.37 -0.04  3.973618       4.065482 
1 1 1 28  10 4  o 43.918  3.9663 39.914  0.0000  0.0000  19.424   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  10 5  o 73.189  3.0472 69.993  303.500 303.500 57.269   6.2996  50.874   6.2996  0.33   -0.49  0.12  0.29   4.368820       6.094367 
1 1 1 28  10 6  o 67.379  3.2130 63.366  247.700 247.700 53.642   6.0610  38.657   6.0610  -0.21  -0.52  0.03  -0.03  11.12017       6.426008 
1 1 1 28  10 7  o 77.573  3.0956 73.101  81.900  81.900  51.637   6.7291  70.584   6.7291  0.13   0.88   0.09  -0.03  -12.21208      6.191190 
1 1 1 28  10 8  o 186.931 2.9540 182.197 197.900 197.900 369.003  15.606  336.312  15.606  -0.28  -0.09  -0.02 -0.01  8.744125       5.908072 
1 1 1 28  10 9  o 185.354 3.0405 180.686 120.200 120.200 348.863  15.940  344.520  15.940  -0.05  0.08   0.05  0.09   1.171509       6.080977 
1 1 1 28  10 10 o 140.041 3.6294 136.496 0.0000  0.0000  197.434  10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  10 11 o 162.683 3.5203 158.562 0.0000  0.0000  266.491  11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  10 12 o 76.455  3.3396 73.080  0.0000  0.0000  58.844   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  10 13 o 175.454 4.1889 171.013 0.0000  0.0000  311.161  14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  10 14 o 57.371  3.1610 54.248  0.0000  0.0000  33.121   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  10 15 o 46.315  4.2762 43.082  0.0000  0.0000  21.714   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  10 16 o 93.188  3.7385 89.865  0.0000  0.0000  87.669   6.9677  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  10 17 o 53.266  5.7789 47.377  0.0000  0.0000  29.016   6.1564  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  10 18 o 55.304  6.3858 50.042  0.0000  0.0000  31.498   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  10 19 o 50.491  6.6637 46.055  0.0000  0.0000  26.391   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  10 20 o 60.730  6.1689 55.659  0.0000  0.0000  37.988   7.4927  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  10 21 o 66.604  6.6638 61.667  0.0000  0.0000  45.958   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  10 22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  11 0  o 110.541 1.7523 107.661 304.200 304.200 139.784  5.4405  106.472  5.4405  1.24   -1.83  0.09  0.22   15.06738       3.504537 
1 1 1 28  11 1  o 217.791 3.0765 212.259 345.000 345.000 491.081  18.946  466.598  18.946  0.45   -0.12  -0.11 0.06   5.620636       6.152929 
1 1 1 28  11 2  o 50.711  3.9526 47.098  0.0000  0.0000  25.914   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  11 3  o 152.702 2.5030 148.922 355.300 355.300 253.224  10.786  216.715  10.786  1.63   -0.14  -0.26 0.04   11.95433       5.005943 
1 1 1 28  11 4  o 79.722  2.9631 75.500  132.700 132.700 64.666   6.6814  63.568   6.6814  -0.01  0.01   0.00  0.01   0.6884308      5.926283 
1 1 1 28  11 5  o 38.223  4.2452 31.856  0.0000  0.0000  14.747   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  11 6  o 47.832  3.1429 43.887  0.0000  0.0000  23.003   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  11 7  o 50.906  3.5625 46.405  0.0000  0.0000  26.105   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  11 8  o 152.754 3.6710 148.887 0.0000  0.0000  235.232  11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  11 9  o 41.685  4.1788 36.480  0.0000  0.0000  17.562   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  11 10 o 115.093 3.6905 112.178 0.0000  0.0000  133.580  8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  11 11 o 27.811  6.0051 21.537  0.0000  0.0000  8.2085   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  11 12 o 146.563 3.3376 142.851 0.0000  0.0000  216.429  9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  11 13 o 17.974  6.8599 4.5376  0.0000  0.0000  2.3862   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  11 14 o 77.666  3.2567 74.536  0.0000  0.0000  60.753   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  11 15 o 25.565  7.2349 13.961  0.0000  0.0000  6.9677   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  11 16 o 70.196  3.2634 66.935  0.0000  0.0000  49.681   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  11 17 o 75.610  3.8503 70.407  0.0000  0.0000  57.842   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  11 18 f 43.573  4.0524 38.777  0.0000  0.0000  19.233   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  11 19 o 24.134  9.7368 13.579  0.0000  0.0000  3.5316   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  12 0  o 116.960 2.1936 113.988 319.200 319.200 141.979  7.2541  133.293  7.2541  0.17   -0.14  -0.01 0.04   3.713142       4.387259 
1 1 1 28  12 1  o 41.196  3.9387 14.720  0.0000  0.0000  17.133   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  12 2  o 118.743 2.7401 115.743 71.300  71.300  157.824  9.1630  127.566  9.1630  0.14   0.40   0.01  -0.01  12.74059       5.480154 
1 1 1 28  12 3  o 70.364  2.9504 66.866  0.0000  0.0000  49.776   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  12 4  o 112.720 2.7223 109.874 142.800 142.800 150.092  8.5903  108.047  8.5903  -1.61  1.22   -0.05 0.17   18.65022       5.444515 
1 1 1 28  12 5  o 137.248 2.8399 133.817 50.600  50.600  189.465  11.024  191.087  11.024  0.04   0.04   0.03  -0.14  -0.5911255     5.679797 
1 1 1 28  12 6  o 24.527  6.6454 18.774  0.0000  0.0000  6.3950   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  12 7  o 61.071  3.2431 58.932  0.0000  0.0000  37.559   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  12 8  o 86.112  3.2421 79.873  0.0000  0.0000  74.688   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  12 9  o 100.903 3.1689 98.349  0.0000  0.0000  102.511  6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  12 10 o 127.771 3.3056 124.537 0.0000  0.0000  164.457  8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  12 11 o 42.468  4.8322 11.974  0.0000  0.0000  18.326   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  12 12 o 129.296 3.3035 126.022 0.0000  0.0000  168.514  8.5426  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  12 13 o 83.230  3.4404 80.081  0.0000  0.0000  69.916   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  12 14 o 100.602 3.5579 98.055  0.0000  0.0000  102.225  7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  12 15 o 98.463  3.4898 95.715  0.0000  0.0000  97.882   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  12 16 o 53.600  4.0512 40.200  0.0000  0.0000  29.112   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  12 17 o 51.256  4.2364 45.344  0.0000  0.0000  26.678   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  13 0  o 84.928  1.9477 81.915  327.400 327.400 74.736   4.6770  70.298   4.6770  0.03   -0.02  -0.00 0.00   2.612999       3.895377 
1 1 1 28  13 1  o 144.258 3.6556 140.606 0.0000  0.0000  209.986  10.547  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  13 2  o 45.525  3.5642 41.931  0.0000  0.0000  20.903   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  13 3  o 116.143 2.6246 112.723 298.700 298.700 149.806  8.5903  123.128  8.5903  0.38   -0.70  0.04  0.06   11.48489       5.249236 
1 1 1 28  13 4  o 69.850  4.2702 66.086  0.0000  0.0000  49.394   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  13 5  o 87.880  2.9597 84.520  0.0000  0.0000  77.695   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  13 6  o 77.123  3.3106 72.729  0.0000  0.0000  59.941   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  13 7  o 70.204  3.8408 67.661  0.0000  0.0000  49.824   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  13 8  o 57.553  3.0266 52.929  0.0000  0.0000  33.359   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  13 9  o 59.310  3.9026 55.416  0.0000  0.0000  35.602   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  13 10 o 34.150  4.8912 29.837  0.0000  0.0000  11.883   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  13 11 o 12.429  5.3087 5.1169  0.0000  0.0000  0.0000   2.3385  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  13 12 o 31.967  5.7315 17.603  0.0000  0.0000  10.786   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  13 13 o 86.394  3.6182 83.377  0.0000  0.0000  75.452   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  13 14 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 28  14 0  o 142.029 3.3266 138.433 0.0000  0.0000  203.495  9.4494  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  14 1  o 35.751  4.9392 23.418  0.0000  0.0000  13.029   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  14 2  o 43.533  4.3303 38.863  0.0000  0.0000  19.233   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  14 3  o 31.713  6.4692 25.484  0.0000  0.0000  10.738   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  14 4  o 57.371  3.4106 50.747  0.0000  0.0000  33.216   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  14 5  o 16.834  6.9076 8.7431  0.0000  0.0000  1.1454   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  14 6  o 83.291  3.2660 80.838  0.0000  0.0000  69.964   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  14 7  o 90.150  2.8322 84.619  0.0000  0.0000  81.799   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  14 8  o 60.657  3.5406 55.142  0.0000  0.0000  37.177   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 28  14 9  o 31.055  6.0556 21.829  0.0000  0.0000  10.261   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  0  0  o 204.249 4.2684 204.249 0.0000  0.0000  418.540  17.419  418.540  17.419  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 29  0  1  o 79.519  3.9518 78.845  0.0000  0.0000  63.807   6.2519  63.807   6.2519  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 29  0  2  o 58.592  4.0716 54.793  0.0000  0.0000  34.886   4.7247  34.886   4.7247  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 29  0  3  o 155.949 3.5386 155.949 0.0000  0.0000  243.918  11.024  243.918  11.024  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 29  0  4  o 22.067  9.2268 6.9373  0.0000  0.0000  6.9200   4.0565  6.9200   4.0565  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 29  0  5  o 172.015 3.7355 172.014 0.0000  0.0000  296.796  12.838  296.796  12.838  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 29  0  6  o 216.408 5.2776 216.408 0.0000  0.0000  470.750  22.812  470.750  22.812  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 29  0  7  o 197.288 4.6017 197.288 0.0000  0.0000  390.908  18.135  390.908  18.135  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 29  0  8  o 220.139 5.5904 220.139 0.0000  0.0000  487.549  24.578  487.549  24.578  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 29  0  9  o 92.962  4.5668 87.178  0.0000  0.0000  87.287   8.4472  87.287   8.4472  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 29  0  10 o 203.885 5.9567 203.885 0.0000  0.0000  418.827  24.244  418.827  24.244  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 29  0  11 o 24.561  11.229 23.196  0.0000  0.0000  8.9244   5.9655  8.9244   5.9655  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 29  0  12 o 80.865  5.2083 71.715  0.0000  0.0000  66.480   8.3517  66.480   8.3517  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 29  0  13 o 137.212 4.9530 137.212 0.0000  0.0000  189.799  13.554  189.799  13.554  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 29  0  14 o 131.420 5.5227 131.420 0.0000  0.0000  174.575  14.460  174.575  14.460  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 29  0  15 o 127.988 5.1074 127.988 0.0000  0.0000  165.412  13.029  165.412  13.029  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 29  0  16 o 20.841  13.711 1.2423  0.0000  0.0000  -0.5250  13.935  -0.5250  13.935  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 29  0  17 o 158.250 7.9131 158.250 0.0000  0.0000  255.658  24.912  255.658  24.912  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 29  0  18 o 17.118  11.690 4.5823  0.0000  0.0000  -5.1542  11.836  -5.1542  11.836  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 29  0  19 o 23.235  14.730 5.5751  0.0000  0.0000  3.7702   14.413  3.7702   14.413  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 29  0  20 o 26.086  15.477 11.889  0.0000  0.0000  8.9244   13.745  8.9244   13.745  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 29  0  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  0  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  0  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  0  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  0  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  0  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  0  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  0  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  1  0  o 103.231 1.4725 100.518 14.900  14.900  101.318  4.2952  112.152  4.2952  0.65   0.17   -0.18 -0.10  -5.247169      2.944947 
1 1 1 29  1  1  o 250.252 2.7787 243.844 310.500 310.500 645.802  19.662  611.202  19.662  0.46   -0.54  0.03  0.19   6.913040       5.557338 
1 1 1 29  1  2  f 111.409 1.6358 108.068 283.500 283.500 126.039  5.1542  122.508  5.1542  0.02   -0.09  0.04  0.02   1.584953       3.271593 
1 1 1 29  1  3  o 178.610 1.9097 174.299 168.800 168.800 305.339  9.6403  334.069  9.6403  -1.63  0.32   -0.55 0.23   -8.042618      3.819425 
1 1 1 29  1  4  o 199.352 2.2527 194.254 182.700 182.700 382.938  12.695  414.054  12.695  -0.76  -0.04  -0.15 -0.01  -7.804321      4.505410 
1 1 1 29  1  5  f 80.452  2.3286 75.751  79.800  79.800  66.623   5.2974  63.187   5.2974  0.02   0.13   0.06  -0.02  2.135513       4.657163 
1 1 1 29  1  6  o 296.410 3.2113 288.921 56.000  56.000  904.801  26.916  861.610  26.916  0.21   0.31   0.02  -0.05  7.285583       6.422554 
1 1 1 29  1  7  o 152.424 2.1380 148.978 332.800 332.800 222.824  9.2107  243.154  9.2107  1.37   -0.70  -0.46 0.65   -6.669037      4.276003 
1 1 1 29  1  8  o 183.656 2.4809 178.992 118.400 118.400 344.854  12.885  332.016  12.885  -0.06  0.12   0.01  0.02   3.495056       4.961802 
1 1 1 29  1  9  o 111.655 2.3366 108.957 162.800 162.800 138.257  7.3495  112.486  7.3495  -1.43  0.44   -0.22 0.15   11.54052       4.673128 
1 1 1 29  1  10 o 92.795  2.4547 88.564  101.600 101.600 86.047   6.4428  86.762   6.4428  -0.00  0.01   0.02  0.01   -0.3857193     4.909461 
1 1 1 29  1  11 o 113.122 2.2233 108.647 320.600 320.600 132.577  7.1109  124.178  7.1109  0.28   -0.23  -0.03 0.15   3.712547       4.446697 
1 1 1 29  1  12 o 99.588  2.3381 95.647  276.000 276.000 99.934   6.5859  99.123   6.5859  0.00   -0.04  0.12  0.02   0.4073334      4.676225 
1 1 1 29  1  13 o 23.899  7.1987 11.495  0.0000  0.0000  5.8701   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  1  14 o 36.304  7.5467 32.547  0.0000  0.0000  13.935   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  1  15 o 72.952  3.5880 68.130  299.900 299.900 56.314   7.3972  51.256   7.3972  0.04   -0.06  0.00  0.01   3.467186       7.176049 
1 1 1 29  1  16 o 108.243 4.8278 105.501 0.0000  0.0000  118.308  10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  1  17 o 23.671  10.218 14.825  0.0000  0.0000  -0.2863  8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  1  18 o 107.035 6.3314 104.325 0.0000  0.0000  116.685  13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  1  19 o 47.285  14.064 41.041  0.0000  0.0000  25.151   14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  1  20 o 28.551  12.681 19.124  0.0000  0.0000  -3.0543  14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  1  21 o 45.860  15.164 36.731  0.0000  0.0000  23.767   16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  1  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  1  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  1  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  1  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  1  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  1  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  1  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  2  0  o 83.799  1.5817 79.566  358.400 358.400 80.272   3.7225  60.991   3.7225  2.30   -0.06  -0.51 0.03   11.50400       3.163361 
1 1 1 29  2  1  o 98.415  1.6863 94.204  195.300 195.300 87.669   4.6770  106.759  4.6770  -1.27  -0.35  -0.21 -0.12  -9.698532      3.372637 
1 1 1 29  2  2  o 171.757 2.1031 167.305 185.200 185.200 286.440  10.213  304.909  10.213  -0.62  -0.06  -0.19 -0.04  -5.376572      4.206120 
1 1 1 29  2  3  o 103.798 1.4794 100.080 222.100 222.100 109.575  4.3429  106.138  4.3429  -0.06  -0.06  -0.00 -0.03  1.655212       2.958817 
1 1 1 29  2  4  o 26.822  5.9402 13.611  0.0000  0.0000  7.5404   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  2  5  o 187.573 2.5412 182.720 9.4000  9.4000  329.153  13.458  377.593  13.458  1.75   0.29   -0.30 -0.10  -12.91229      5.082454 
1 1 1 29  2  6  o 219.484 2.5613 213.821 153.200 153.200 501.341  15.892  465.692  15.892  -0.95  0.48   -0.17 0.23   8.121277       5.122551 
1 1 1 29  2  7  o 216.521 2.5653 211.039 206.600 206.600 489.172  15.701  452.090  15.701  -0.56  -0.28  -0.05 -0.07  8.563034       5.130653 
1 1 1 29  2  8  o 206.154 2.9972 200.873 256.000 256.000 443.309  17.467  411.143  17.467  -0.18  -0.73  0.16  -0.08  7.801437       5.994377 
1 1 1 29  2  9  o 107.215 2.5784 102.366 163.200 163.200 96.307   7.7313  136.157  7.7313  -1.50  0.45   -0.10 0.07   -18.58400      5.156820 
1 1 1 29  2  10 f 87.832  2.8431 84.424  291.900 291.900 92.871   6.9677  63.521   6.9677  0.81   -2.02  0.23  0.22   16.70826       5.686257 
1 1 1 29  2  11 o 108.251 2.2344 104.506 21.500  21.500  127.232  6.8245  108.238  6.8245  1.12   0.44   -0.21 -0.20  8.773247       4.468880 
1 1 1 29  2  12 o 44.642  3.9687 36.942  42.800  42.800  20.187   5.0110  20.092   5.0110  0.00   0.00   -0.00 -0.01  0.1069069      7.937309 
1 1 1 29  2  13 o 24.678  9.1864 7.0450  0.0000  0.0000  4.9156   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  2  14 f 145.885 3.4979 142.252 108.800 108.800 228.121  14.413  201.825  14.413  -0.24  0.71   0.12  0.10   9.012573       6.995852 
1 1 1 29  2  15 o 75.825  4.1225 71.884  0.0000  0.0000  57.889   6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  2  16 o 44.181  7.1832 39.628  0.0000  0.0000  19.949   6.3473  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  2  17 o 62.634  5.2575 57.133  0.0000  0.0000  39.706   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  2  18 o 47.206  14.041 40.431  0.0000  0.0000  24.960   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  2  19 o 71.053  13.387 64.537  0.0000  0.0000  56.314   18.326  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  2  20 o 44.990  14.063 35.997  0.0000  0.0000  22.621   14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  2  21 f 43.045  14.733 38.259  0.0000  0.0000  20.378   15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  2  22 o 42.716  15.842 35.373  0.0000  0.0000  18.946   17.992  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  2  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  2  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  2  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  2  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  2  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  2  28 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  3  0  o 180.027 2.0157 175.503 303.700 303.700 315.361  10.261  334.212  10.261  0.19   -0.28  0.02  0.06   -5.235626      4.031459 
1 1 1 29  3  1  o 51.357  1.8341 45.195  233.700 233.700 31.927   2.6248  21.428   2.6248  -0.75  -1.02  0.06  -0.20  10.22187       3.668159 
1 1 1 29  3  2  o 149.822 1.9943 145.726 198.100 198.100 233.037  8.4472  216.906  8.4472  -0.94  -0.31  -0.39 -0.28  5.383286       3.988694 
1 1 1 29  3  3  o 51.037  2.0829 39.666  241.800 241.800 26.439   3.0066  25.771   3.0066  -0.03  -0.06  0.08  -0.12  0.6545601      4.165840 
1 1 1 29  3  4  o 51.806  3.0651 47.327  45.300  45.300  25.485   4.4861  28.491   4.4861  0.18   0.18   0.00  -0.16  -2.901783      6.130244 
1 1 1 29  3  5  o 58.013  2.8643 52.329  203.100 203.100 37.750   4.6770  30.066   4.6770  -0.20  -0.09  -0.01 -0.01  6.622246       5.728541 
1 1 1 29  3  6  o 205.771 2.8127 200.533 308.400 308.400 429.612  16.369  420.831  16.369  0.09   -0.12  0.02  0.09   2.133743       5.625364 
1 1 1 29  3  7  o 185.241 2.4416 180.530 294.700 294.700 336.550  12.790  352.060  12.790  0.11   -0.24  0.04  0.05   -4.186523      4.883195 
1 1 1 29  3  8  o 73.504  2.4876 70.610  357.200 357.200 68.102   5.0588  41.902   5.0588  1.88   -0.09  -0.18 0.02   17.82256       4.975284 
1 1 1 29  3  9  o 110.543 2.2016 105.992 66.500  66.500  130.716  6.8723  114.633  6.8723  0.35   0.81   0.15  -0.16  7.274544       4.403102 
1 1 1 29  3  10 o 37.937  7.5002 24.955  0.0000  0.0000  15.129   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  3  11 o 62.185  2.7349 55.131  222.500 222.500 33.455   4.7724  44.670   4.7724  -0.60  -0.55  -0.01 -0.14  -9.017593      5.469728 
1 1 1 29  3  12 o 41.055  6.2191 26.389  0.0000  0.0000  17.085   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  3  13 o 73.084  6.9218 70.114  0.0000  0.0000  54.358   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  3  14 o 66.850  5.3543 61.475  0.0000  0.0000  45.195   7.1586  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  3  15 o 50.646  4.9471 46.610  0.0000  0.0000  25.914   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  3  16 o 26.695  9.7777 16.428  0.0000  0.0000  6.1564   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  3  17 o 48.562  7.8128 43.021  0.0000  0.0000  24.244   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  3  18 o 92.946  5.4427 89.612  0.0000  0.0000  87.669   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  3  19 o 123.982 6.0818 119.857 0.0000  0.0000  156.535  15.081  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  3  20 o 122.832 9.4024 119.722 0.0000  0.0000  158.492  23.098  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  3  21 o 88.108  10.075 84.201  0.0000  0.0000  82.467   17.753  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  3  22 o 58.028  13.863 52.810  0.0000  0.0000  39.086   15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  3  23 o 51.381  15.463 44.729  0.0000  0.0000  31.641   17.181  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  3  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  3  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  3  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  3  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  4  0  o 105.625 1.6475 100.375 254.700 254.700 118.403  4.9156  105.232  4.9156  -0.44  -1.60  0.79  -0.47  6.235214       3.295053 
1 1 1 29  4  1  o 147.895 1.9208 143.706 52.600  52.600  202.923  8.0176  235.996  8.0176  1.12   1.47   0.10  -0.37  -11.18112      3.841562 
1 1 1 29  4  2  o 46.990  2.0488 42.691  279.500 279.500 23.289   2.7203  20.999   2.7203  0.06   -0.36  0.32  0.11   2.437492       4.097602 
1 1 1 29  4  3  o 71.289  2.5577 66.697  229.600 229.600 53.021   5.1542  49.013   5.1542  -0.08  -0.09  0.00  -0.03  2.811684       5.115399 
1 1 1 29  4  4  o 44.663  3.6709 35.432  245.600 245.600 18.756   4.6292  21.476   4.6292  -0.11  -0.25  0.12  -0.14  -3.045334      7.341822 
1 1 1 29  4  5  f 199.717 2.5866 194.624 268.500 268.500 385.420  14.604  415.534  14.604  -0.02  -0.67  0.13  -0.01  -7.539124      5.173208 
1 1 1 29  4  6  o 128.780 2.0617 125.105 257.900 257.900 153.624  7.4927  179.347  7.4927  -0.45  -2.11  0.62  -0.28  -9.987282      4.123379 
1 1 1 29  4  7  o 30.645  6.2123 11.745  0.0000  0.0000  9.8312   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  4  8  o 107.639 2.4648 103.057 11.200  11.200  123.748  7.4927  109.049  7.4927  0.11   0.02   -0.00 -0.00  6.827927       4.929560 
1 1 1 29  4  9  o 129.135 2.3390 125.825 340.000 340.000 169.564  8.5426  165.125  8.5426  0.11   -0.04  -0.05 0.04   1.718491       4.678022 
1 1 1 29  4  10 o 75.442  3.0944 71.741  73.400  73.400  48.440   6.5382  66.861   6.5382  0.38   1.28   0.20  -0.13  -12.20903      6.188701 
1 1 1 29  4  11 o 173.537 3.1507 169.120 287.400 287.400 309.252  15.463  297.369  15.463  0.06   -0.18  0.05  0.04   3.423859       6.301428 
1 1 1 29  4  12 o 102.502 2.9985 98.204  213.300 213.300 110.863  8.6858  100.793  8.6858  -0.33  -0.22  -0.05 -0.11  4.911987       5.997015 
1 1 1 29  4  13 o 107.816 2.8049 105.088 75.600  75.600  110.243  8.5426  123.892  8.5426  0.06   0.25   0.03  -0.01  -6.329788      5.609864 
1 1 1 29  4  14 o 46.356  5.5079 39.580  0.0000  0.0000  21.762   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  4  15 o 22.207  8.9451 7.1395  0.0000  0.0000  2.5294   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  4  16 o 112.198 3.2859 109.372 224.400 224.400 117.497  10.404  137.111  10.404  -0.31  -0.30  -0.00 -0.05  -8.741043      6.571761 
1 1 1 29  4  17 o 97.131  5.6258 94.178  0.0000  0.0000  95.830   10.929  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  4  18 o 66.708  5.4372 62.049  0.0000  0.0000  45.147   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  4  19 o 67.221  6.6736 64.347  0.0000  0.0000  46.292   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  4  20 o 83.705  6.1576 81.156  0.0000  0.0000  71.682   10.308  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  4  21 o 43.347  14.122 25.024  0.0000  0.0000  21.142   14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  4  22 o 34.688  14.317 16.939  0.0000  0.0000  7.6359   16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  4  23 o 36.502  14.886 29.391  0.0000  0.0000  9.6403   17.181  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  4  24 o 31.565  14.007 22.917  0.0000  0.0000  -1.0022  17.706  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  4  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  4  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  4  27 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  5  0  o 146.650 1.8182 142.939 236.700 236.700 219.769  7.5404  211.179  7.5404  -0.05  -0.07  0.00  -0.01  2.928864       3.636323 
1 1 1 29  5  1  o 96.401  1.6571 91.871  146.900 146.900 106.377  4.4861  80.654   4.4861  -0.61  0.40   -0.02 0.04   13.34182       3.314296 
1 1 1 29  5  2  o 38.443  2.9928 32.327  104.500 104.500 25.580   2.7203  7.2541   2.7203  -0.68  2.62   0.21  0.12   24.16511       5.985591 
1 1 1 29  5  3  o 106.740 1.9415 103.252 245.200 245.200 99.457   5.8223  129.905  5.8223  -1.22  -2.64  0.38  -0.45  -14.26274      3.882996 
1 1 1 29  5  4  o 52.967  2.9943 42.545  84.000  84.000  33.121   4.4383  23.671   4.4383  0.09   0.88   0.19  -0.04  8.919983       5.988539 
1 1 1 29  5  5  o 123.102 2.2073 120.063 234.800 234.800 148.088  7.6836  155.915  7.6836  -0.19  -0.28  0.06  -0.16  -3.178978      4.414604 
1 1 1 29  5  6  o 44.559  3.4516 38.762  114.000 114.000 16.513   4.2952  23.814   4.2952  -0.19  0.42   0.05  0.05   -8.193447      6.903147 
1 1 1 29  5  7  f 153.855 2.5991 149.954 80.900  80.900  237.332  11.311  238.143  11.311  0.00   0.02   0.08  -0.03  -0.2636566     5.198295 
1 1 1 29  5  8  o 121.522 2.7356 118.274 94.900  94.900  124.942  9.3062  173.906  9.3062  -0.26  3.00   0.39  0.07   -20.14646      5.471194 
1 1 1 29  5  9  o 35.872  4.9890 24.913  0.0000  0.0000  12.981   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  5  10 o 129.265 2.7161 125.936 66.100  66.100  162.739  9.9266  173.334  9.9266  0.08   0.18   0.03  -0.03  -4.098076      5.432112 
1 1 1 29  5  11 f 65.256  3.4961 61.568  36.700  36.700  54.405   6.2996  32.882   6.2996  0.41   0.31   -0.01 -0.02  16.49174       6.992127 
1 1 1 29  5  12 o 88.324  3.0834 85.210  129.500 129.500 85.140   7.6836  72.350   7.6836  -0.38  0.46   0.03  0.13   7.240379       6.166831 
1 1 1 29  5  13 o 160.986 3.0572 156.903 118.300 118.300 282.240  13.888  241.007  13.888  -0.20  0.38   0.01  0.02   12.80659       6.114470 
1 1 1 29  5  14 o 49.448  7.5281 41.708  0.0000  0.0000  25.055   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  5  15 o 66.875  6.2442 59.519  0.0000  0.0000  45.529   8.3517  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  5  16 o 62.151  4.8760 56.423  0.0000  0.0000  39.086   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  5  17 o 48.705  7.5450 40.140  0.0000  0.0000  24.387   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  5  18 o 169.465 5.4493 165.175 0.0000  0.0000  291.880  18.469  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  5  19 o 160.120 5.5289 156.064 0.0000  0.0000  261.146  17.706  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  5  20 o 81.953  5.8234 79.209  0.0000  0.0000  68.579   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  5  21 o 29.984  11.174 25.959  0.0000  0.0000  8.1131   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  5  22 o 26.533  12.254 18.838  0.0000  0.0000  -8.8290  15.272  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  5  23 o 57.961  14.577 52.173  0.0000  0.0000  40.041   16.894  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  5  24 o 48.503  15.519 44.374  0.0000  0.0000  28.682   16.990  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  5  25 o 57.701  12.786 49.462  0.0000  0.0000  38.704   14.365  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  5  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  6  0  o 63.092  1.7678 58.357  335.400 335.400 37.368   3.1498  42.474   3.1498  0.15   -0.07  -0.01 0.02   -4.046879      3.535619 
1 1 1 29  6  1  o 233.589 2.6005 227.732 274.900 274.900 543.816  17.181  551.977  17.181  0.02   -0.21  0.24  0.04   -1.746841      5.200939 
1 1 1 29  6  2  o 81.589  2.3417 76.907  150.500 150.500 61.946   5.3928  71.825   5.3928  -0.46  0.26   -0.06 0.10   -6.054031      4.683440 
1 1 1 29  6  3  o 89.675  2.0322 85.370  174.400 174.400 79.651   5.1542  81.608   5.1542  -0.06  0.01   -0.04 0.01   -1.090988      4.064435 
1 1 1 29  6  4  o 38.580  3.5775 33.911  338.400 338.400 17.515   3.8657  12.695   3.8657  0.34   -0.14  -0.06 0.05   6.246849       7.155078 
1 1 1 29  6  5  o 46.097  3.2243 37.433  100.400 100.400 17.706   4.1520  25.437   4.1520  -0.09  0.50   0.07  0.03   -8.385960      6.448658 
1 1 1 29  6  6  o 47.538  3.8651 42.219  0.0000  0.0000  22.717   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  6  7  f 47.341  4.4861 41.723  0.0000  0.0000  22.573   4.2474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  6  8  o 61.719  3.5464 54.096  27.700  27.700  31.593   6.1087  45.958   6.1087  0.25   0.13   -0.01 -0.01  -11.63746      7.092768 
1 1 1 29  6  9  o 58.327  3.1304 51.253  138.400 138.400 40.422   5.1065  28.634   5.1065  -0.19  0.17   -0.00 0.01   10.10492       6.260786 
1 1 1 29  6  10 o 55.305  3.4517 47.498  0.0000  0.0000  30.734   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  6  11 f 121.651 2.7253 118.573 133.500 133.500 161.260  9.3539  137.064  9.3539  -0.34  0.36   0.00  0.04   9.944893       5.450696 
1 1 1 29  6  12 o 120.410 2.9041 117.422 135.900 135.900 154.244  9.8789  138.066  9.8789  -0.50  0.48   -0.01 0.17   6.718071       5.808143 
1 1 1 29  6  13 o 18.401  7.8517 10.888  0.0000  0.0000  0.0954   5.1065  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  6  14 o 75.932  4.6824 72.800  0.0000  0.0000  58.271   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  6  15 o 119.226 3.3166 116.230 139.200 139.200 134.820  11.167  152.860  11.167  -0.48  0.41   -0.02 0.13   -7.565369      6.633230 
1 1 1 29  6  16 o 55.774  6.3319 51.302  0.0000  0.0000  31.737   7.0632  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  6  17 o 160.983 5.4251 156.906 0.0000  0.0000  263.532  17.467  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  6  18 o 119.672 5.0647 116.642 0.0000  0.0000  145.463  12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  6  19 f 70.487  6.2966 66.783  0.0000  0.0000  50.922   8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  6  20 o 54.081  7.5891 49.823  0.0000  0.0000  30.400   8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  6  21 o 59.286  8.3315 55.732  0.0000  0.0000  36.795   9.8789  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  6  22 o 137.017 5.6426 133.547 0.0000  0.0000  192.042  15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  6  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  6  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  6  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  7  0  o 70.745  1.8136 66.612  313.500 313.500 52.067   3.6270  48.297   3.6270  0.18   -0.19  0.01  0.13   2.664658       3.627223 
1 1 1 29  7  1  o 126.849 1.7839 123.618 152.200 152.200 153.910  6.3950  168.800  6.3950  -0.34  0.18   -0.03 0.05   -5.869164      3.567720 
1 1 1 29  7  2  o 80.069  1.9629 75.830  165.500 165.500 60.180   4.4383  68.532   4.4383  -0.23  0.06   -0.03 0.01   -5.215294      3.925814 
1 1 1 29  7  3  o 58.821  2.6601 54.077  18.500  18.500  39.993   4.3906  29.923   4.3906  0.91   0.30   -0.18 -0.13  8.559608       5.320177 
1 1 1 29  7  4  o 167.957 2.6725 163.692 296.300 296.300 279.377  12.695  287.824  12.695  0.05   -0.09  0.02  0.02   -2.514664      5.344925 
1 1 1 29  7  5  o 180.196 2.8849 175.637 270.700 270.700 317.699  14.699  335.930  14.699  0.00   -0.12  0.01  0.00   -5.058548      5.769749 
1 1 1 29  7  6  o 81.465  3.1284 75.036  5.1000  5.1000  65.096   7.2063  68.675   7.2063  0.16   0.01   -0.10 -0.02  -2.196846      6.256742 
1 1 1 29  7  7  o 92.684  2.8462 89.009  195.200 195.200 99.982   7.3972  73.925   7.3972  -1.31  -0.36  -0.15 -0.09  14.05704       5.692430 
1 1 1 29  7  8  o 114.795 2.6848 110.647 204.100 204.100 145.845  8.6858  119.931  8.6858  -0.88  -0.39  -0.09 -0.10  11.28713       5.369642 
1 1 1 29  7  9  o 94.978  3.0467 90.660  26.600  26.600  77.647   8.1131  105.232  8.1131  0.40   0.20   -0.01 -0.01  -14.52161      6.093428 
1 1 1 29  7  10 o 131.638 2.6152 128.305 272.800 272.800 170.995  9.7357  177.677  9.7357  0.00   -0.03  0.00  0.00   -2.537781      5.230352 
1 1 1 29  7  11 o 117.064 3.0053 114.127 11.000  11.000  149.376  9.9266  127.376  9.9266  0.94   0.18   -0.16 -0.07  9.396889       6.010509 
1 1 1 29  7  12 o 38.565  4.7024 31.187  0.0000  0.0000  15.033   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  7  13 o 43.249  6.0139 38.485  0.0000  0.0000  19.042   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  7  14 f 127.543 4.6398 124.313 0.0000  0.0000  164.410  11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  7  15 o 75.897  4.7474 72.213  0.0000  0.0000  58.319   7.2063  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  7  16 o 79.585  4.5874 75.574  0.0000  0.0000  64.141   7.3018  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  7  17 o 54.500  5.9546 49.342  0.0000  0.0000  30.353   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  7  18 o 76.259  5.0691 73.633  0.0000  0.0000  59.130   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  7  19 o 95.879  5.2762 92.368  0.0000  0.0000  93.682   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  7  20 o 37.554  10.756 28.640  0.0000  0.0000  15.653   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  7  21 o 35.397  10.881 29.532  0.0000  0.0000  13.840   8.4472  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  7  22 o 28.697  11.187 19.855  0.0000  0.0000  6.6336   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  7  23 o 42.554  10.575 35.336  0.0000  0.0000  20.426   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  7  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 29  8  0  o 79.316  1.6168 76.011  144.100 144.100 62.709   3.6270  63.378   3.6270  -0.01  0.01   -0.00 0.01   -0.4211884     3.233554 
1 1 1 29  8  1  o 115.885 1.6359 112.925 71.300  71.300  147.229  5.3451  122.508  5.3451  0.58   1.71   0.29  -0.22  10.66621       3.271856 
1 1 1 29  8  2  o 175.934 3.1651 171.478 86.700  86.700  308.297  15.749  315.886  15.749  0.00   0.05   0.01  -0.00  -2.156540      6.330129 
1 1 1 29  8  3  o 64.107  3.1623 55.781  117.600 117.600 43.811   5.7269  39.134   5.7269  -0.04  0.07   0.01  0.01   3.647789       6.324514 
1 1 1 29  8  4  f 17.294  6.7983 8.7558  0.0000  0.0000  1.8135   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  8  5  o 67.732  3.2515 64.025  222.300 222.300 51.160   6.2041  41.663   6.2041  -0.46  -0.42  -0.01 -0.15  7.010750       6.503021 
1 1 1 29  8  6  f 132.806 2.7409 129.428 209.500 209.500 194.762  10.261  161.069  10.261  -0.65  -0.37  -0.03 -0.05  12.68516       5.481899 
1 1 1 29  8  7  o 129.654 2.7649 126.360 276.300 276.300 182.210  10.118  156.726  10.118  0.06   -0.55  0.05  0.01   9.827965       5.529790 
1 1 1 29  8  8  o 83.025  3.0337 79.451  346.700 346.700 80.320   7.0632  59.464   7.0632  1.02   -0.24  -0.11 0.05   12.55978       6.067472 
1 1 1 29  8  9  o 73.555  3.4063 70.632  0.0000  0.0000  54.405   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  8  10 o 39.547  3.7410 35.548  0.0000  0.0000  15.749   2.9589  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  8  11 o 95.563  3.1116 92.976  227.900 227.900 80.129   8.3517  105.088  8.3517  -0.47  -0.52  0.01  -0.05  -13.05934      6.223239 
1 1 1 29  8  12 o 72.369  3.6929 69.539  0.0000  0.0000  52.735   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  8  13 o 148.020 3.1140 144.242 192.900 192.900 230.794  13.029  212.372  13.029  -0.46  -0.10  -0.09 -0.04  6.222656       6.228071 
1 1 1 29  8  14 o 125.612 3.3814 122.432 0.0000  0.0000  158.874  8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  8  15 o 108.858 4.2745 106.101 0.0000  0.0000  119.835  9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  8  16 o 102.696 4.3683 100.095 0.0000  0.0000  106.759  8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  8  17 o 85.976  5.0513 83.796  0.0000  0.0000  75.213   8.6858  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  8  18 o 91.380  5.0659 88.573  0.0000  0.0000  84.949   9.2585  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  8  19 o 39.080  9.9293 34.689  0.0000  0.0000  16.942   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  8  20 o 29.243  8.4818 25.702  0.0000  0.0000  9.2585   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  8  21 o 38.314  10.607 34.100  0.0000  0.0000  16.513   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  8  22 o 94.937  5.0269 91.828  0.0000  0.0000  91.964   9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  8  23 o 33.699  11.080 25.663  0.0000  0.0000  12.456   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  9  0  o 102.228 1.7002 99.230  84.800  84.800  103.418  4.9156  106.138  4.9156  0.01   0.12   0.09  -0.02  -1.330490      3.400301 
1 1 1 29  9  1  o 42.144  4.1333 31.197  0.0000  0.0000  17.897   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  9  2  o 25.576  6.6547 8.2349  0.0000  0.0000  6.9200   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  9  3  o 91.055  2.5461 87.348  328.600 328.600 90.867   6.5382  76.263   6.5382  0.83   -0.51  -0.10 0.19   8.019104       5.092179 
1 1 1 29  9  4  f 83.075  2.6425 79.613  302.300 302.300 72.731   6.2041  66.289   6.2041  0.04   -0.07  0.00  0.01   3.877686       5.285082 
1 1 1 29  9  5  o 85.296  2.8689 81.049  337.200 337.200 74.975   6.9200  71.729   6.9200  0.15   -0.06  -0.09 0.09   1.902344       5.737760 
1 1 1 29  9  6  o 107.857 2.6970 105.110 33.000  33.000  126.517  8.2085  108.190  8.2085  0.44   0.28   -0.02 -0.05  8.495560       5.394049 
1 1 1 29  9  7  o 145.112 2.7211 141.439 150.500 150.500 208.888  11.167  215.379  11.167  -0.02  0.01   -0.00 0.00   -2.236359      5.442195 
1 1 1 29  9  8  o 111.917 3.2565 109.106 258.600 258.600 126.469  10.308  126.660  10.308  -0.00  -0.00  0.05  -0.02  -0.8528137E-01 6.512969 
1 1 1 29  9  9  o 12.945  5.8575 5.7969  0.0000  0.0000  -1.7181  3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  9  10 o 68.995  3.4240 66.283  0.0000  0.0000  47.915   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  9  11 o 83.121  3.4449 79.932  0.0000  0.0000  69.582   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  9  12 o 104.267 3.2726 101.627 0.0000  0.0000  109.431  6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  9  13 o 47.125  3.0382 36.089  0.0000  0.0000  22.335   2.8634  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  9  14 f 117.198 3.2373 114.231 0.0000  0.0000  138.304  7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  9  15 o 18.528  6.9513 11.621  0.0000  0.0000  2.7203   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  9  16 o 77.592  5.1358 74.132  0.0000  0.0000  61.278   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  9  17 o 27.019  10.052 15.241  0.0000  0.0000  6.4428   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  9  18 f 93.807  4.0954 91.431  0.0000  0.0000  89.149   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  9  19 o 67.146  6.2546 63.128  0.0000  0.0000  46.483   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  9  20 o 43.191  8.3074 32.599  0.0000  0.0000  20.235   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  9  21 o 113.240 5.1416 109.242 0.0000  0.0000  131.098  11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  10 0  o 98.253  1.8084 95.507  297.200 297.200 115.254  4.9633  80.033   4.9633  1.87   -3.63  0.34  0.47   17.92326       3.616894 
1 1 1 29  10 1  o 52.803  3.6152 49.165  0.0000  0.0000  28.062   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  10 2  o 41.965  4.0372 31.805  0.0000  0.0000  17.753   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  10 3  o 93.199  2.4993 89.421  7.2000  7.2000  90.103   6.5859  84.758   6.5859  0.29   0.04   -0.14 -0.04  2.867584       4.998579 
1 1 1 29  10 4  o 131.940 2.6330 128.578 133.700 133.700 194.523  9.7834  157.155  9.7834  -0.96  1.00   0.01  0.14   14.16096       5.265953 
1 1 1 29  10 5  o 85.021  3.2651 82.414  343.800 343.800 62.184   7.7790  84.949   7.7790  0.85   -0.25  -0.07 0.04   -13.38749      6.530186 
1 1 1 29  10 6  o 79.020  2.9594 76.222  0.0000  0.0000  62.757   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  10 7  o 73.324  3.3194 70.219  0.0000  0.0000  54.119   4.8679  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  10 8  o 46.725  4.4430 42.498  0.0000  0.0000  22.096   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  10 9  o 92.324  3.1532 88.724  0.0000  0.0000  85.760   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  10 10 o 26.076  6.8614 18.717  0.0000  0.0000  7.2541   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  10 11 o 57.692  4.0534 52.247  0.0000  0.0000  33.645   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  10 12 o 67.949  3.7927 60.830  0.0000  0.0000  46.626   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  10 13 o 36.009  4.2411 29.856  0.0000  0.0000  13.124   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  10 14 o 95.869  3.0366 92.667  0.0000  0.0000  92.489   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  10 15 o 76.205  3.9768 71.849  0.0000  0.0000  58.748   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  10 16 o 94.713  3.6027 92.316  0.0000  0.0000  90.628   6.8245  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  10 17 o 66.992  3.9538 61.638  0.0000  0.0000  45.433   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  10 18 o 45.492  8.4982 39.790  0.0000  0.0000  22.478   7.4450  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  10 19 o 72.524  4.7380 67.674  0.0000  0.0000  53.594   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  11 0  o 110.849 1.8886 108.107 291.800 291.800 128.426  5.9178  118.499  5.9178  0.20   -0.51  0.13  0.12   4.477539       3.777278 
1 1 1 29  11 1  o 16.056  6.4980 6.7278  0.0000  0.0000  1.1931   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  11 2  o 56.205  3.5238 52.414  0.0000  0.0000  31.832   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  11 3  o 55.424  3.6595 43.524  0.0000  0.0000  30.973   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  11 4  o 93.484  3.0278 90.759  330.600 330.600 74.354   7.9222  103.609  7.9222  2.08   -1.17  -0.21 0.34   -15.64696      6.055645 
1 1 1 29  11 5  o 125.304 3.7325 122.130 0.0000  0.0000  158.396  9.3539  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  11 6  o 51.454  3.8028 45.766  0.0000  0.0000  26.725   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  11 7  o 107.362 3.2005 104.262 0.0000  0.0000  116.065  6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  11 8  o 93.704  3.4633 91.332  0.0000  0.0000  88.528   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  11 9  o 89.257  3.3418 85.834  0.0000  0.0000  80.272   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  11 10 o 74.975  2.9917 69.626  0.0000  0.0000  56.553   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  11 11 o 26.467  6.5244 11.808  0.0000  0.0000  7.4927   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  11 12 o 65.976  3.6168 61.523  0.0000  0.0000  43.954   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  11 13 o 20.841  7.2188 10.943  0.0000  0.0000  4.1520   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  11 14 o 19.714  7.1371 12.068  0.0000  0.0000  3.4361   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  11 15 o 50.120  4.2849 43.447  0.0000  0.0000  25.485   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  11 16 o 74.996  4.1363 71.657  0.0000  0.0000  57.030   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  11 17 o 92.143  3.4960 88.800  0.0000  0.0000  85.808   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  12 0  o 89.702  2.8800 86.872  201.500 201.500 92.967   7.2541  70.536   7.2541  -1.53  -0.60  -0.20 -0.19  12.50266       5.760088 
1 1 1 29  12 1  o 145.533 3.3121 141.850 0.0000  0.0000  213.374  9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  12 2  f 30.111  5.9976 22.351  0.0000  0.0000  9.5925   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  12 3  o 37.708  4.4930 29.279  0.0000  0.0000  14.413   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  12 4  o 63.054  2.9518 57.697  0.0000  0.0000  39.993   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  12 5  o 51.330  3.9514 43.579  0.0000  0.0000  26.630   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  12 6  o 26.689  6.9181 18.989  0.0000  0.0000  7.6359   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  12 7  o 48.882  3.8076 44.223  0.0000  0.0000  24.148   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  12 8  o 68.489  3.0660 64.462  0.0000  0.0000  47.247   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  12 9  o 132.132 3.7924 128.785 0.0000  0.0000  176.579  10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  12 10 o 92.729  3.2681 89.483  0.0000  0.0000  86.715   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  12 11 o 117.724 3.3039 114.744 0.0000  0.0000  139.784  7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  12 12 o 13.818  6.1675 3.7796  0.0000  0.0000  -1.2886  3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  12 13 o 41.604  4.5884 33.119  0.0000  0.0000  17.610   3.8179  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  12 14 o 118.288 3.6513 115.292 0.0000  0.0000  141.550  8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  13 0  f 47.074  5.1197 42.624  0.0000  0.0000  22.621   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  13 1  o 99.216  3.3430 96.464  0.0000  0.0000  99.314   6.6336  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  13 2  o 102.948 3.0364 100.342 0.0000  0.0000  106.759  6.2519  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  13 3  o 23.154  7.0192 12.519  0.0000  0.0000  5.6314   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  13 4  o 63.214  3.6238 59.399  0.0000  0.0000  40.375   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  13 5  o 68.180  3.2199 63.145  0.0000  0.0000  46.865   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  13 6  o 17.362  6.6914 11.584  0.0000  0.0000  2.1476   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  13 7  o 14.876  6.2224 6.4284  0.0000  0.0000  0.5250   3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  13 8  o 19.484  6.9137 8.3787  0.0000  0.0000  3.4839   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  13 9  o 25.115  6.7107 19.872  0.0000  0.0000  6.7768   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  14 0  o 56.488  3.8018 49.656  0.0000  0.0000  32.309   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 29  14 1  o 57.984  4.3210 50.365  0.0000  0.0000  34.170   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  0  0  o 63.052  3.8521 59.415  0.0000  0.0000  40.279   4.8201  40.279   4.8201  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 30  0  1  o 237.937 4.7579 237.937 0.0000  0.0000  568.585  22.621  568.585  22.621  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 30  0  2  o 35.467  6.0660 34.996  0.0000  0.0000  13.554   3.9611  13.554   3.9611  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 30  0  3  o 196.162 4.9457 196.162 0.0000  0.0000  386.851  19.376  386.851  19.376  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 30  0  4  o 76.866  3.1468 76.664  0.0000  0.0000  59.464   4.8201  59.464   4.8201  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 30  0  5  o 60.067  3.0760 49.065  0.0000  0.0000  36.413   3.6748  36.413   3.6748  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 30  0  6  o 112.368 4.3248 112.368 0.0000  0.0000  127.185  9.6880  127.185  9.6880  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 30  0  7  o 125.546 4.1917 125.546 0.0000  0.0000  158.587  10.499  158.587  10.499  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 30  0  8  o 199.899 5.4163 199.899 0.0000  0.0000  402.457  21.619  402.457  21.619  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 30  0  9  o 117.285 4.3671 117.285 0.0000  0.0000  138.591  10.213  138.591  10.213  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 30  0  10 o 26.855  9.8476 14.683  0.0000  0.0000  9.7357   4.8679  9.7357   4.8679  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 30  0  11 o 11.871  8.4962 7.7393  0.0000  0.0000  -10.3561 8.3517  -10.3561 8.3517  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 30  0  12 o 41.225  13.990 41.222  0.0000  0.0000  22.526   10.308  22.526   10.308  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 30  0  13 o 71.127  9.6257 70.876  0.0000  0.0000  52.783   13.506  52.783   13.506  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 30  0  14 o 288.094 11.168 288.094 0.0000  0.0000  856.170  64.141  856.170  64.141  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 30  0  15 o 93.663  9.4742 93.652  0.0000  0.0000  92.155   17.419  92.155   17.419  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 30  0  16 o 26.086  15.666 2.4983  0.0000  0.0000  8.5426   14.365  8.5426   14.365  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 30  0  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  0  18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  0  19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  0  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  0  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  0  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  0  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  0  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  0  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  0  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  1  0  o 92.723  1.8389 90.199  155.800 155.800 89.387   4.8201  82.944   4.8201  -0.29  0.13   -0.08 0.08   3.474205       3.677783 
1 1 1 30  1  1  o 196.511 2.0697 191.578 272.500 272.500 377.975  11.502  396.301  11.502  0.02   -0.50  0.16  0.01   -4.662857      4.139475 
1 1 1 30  1  2  o 59.800  1.9911 53.706  110.200 110.200 41.281   3.3407  30.782   3.3407  -0.44  1.18   0.22  0.19   8.778633       3.982264 
1 1 1 30  1  3  o 102.424 1.9040 98.737  86.500  86.500  117.592  5.4883  93.348   5.4883  0.12   1.93   0.37  -0.05  11.83508       3.807992 
1 1 1 30  1  4  o 89.374  1.6901 85.737  240.800 240.800 70.345   4.2474  90.294   4.2474  -0.45  -0.81  0.05  -0.08  -11.16019      3.380193 
1 1 1 30  1  5  o 177.294 1.9704 172.801 329.600 329.600 308.202  9.8789  321.994  9.8789  0.30   -0.17  -0.05 0.10   -3.889648      3.940725 
1 1 1 30  1  6  o 40.661  3.7762 29.181  137.300 137.300 16.608   4.3429  16.751   4.3429  -0.01  0.01   -0.01 0.11   -0.1760521     7.552412 
1 1 1 30  1  7  o 86.494  2.2980 82.979  221.600 221.600 85.474   5.5837  65.334   5.5837  -0.94  -0.83  -0.02 -0.18  11.64223       4.595973 
1 1 1 30  1  8  o 89.553  2.1648 86.146  125.200 125.200 69.295   5.4405  92.442   5.4405  -1.08  1.53   0.11  0.30   -12.92319      4.329545 
1 1 1 30  1  9  o 65.626  2.9060 58.615  110.500 110.500 42.284   5.3928  44.383   5.3928  -0.04  0.10   0.06  0.05   -1.599861      5.811930 
1 1 1 30  1  10 f 84.211  2.8458 80.365  281.600 281.600 72.970   6.7768  69.725   6.7768  0.01   -0.06  0.02  0.01   1.926849       5.691513 
1 1 1 30  1  11 o 163.904 2.7795 159.728 351.400 351.400 271.121  12.885  269.402  12.885  0.03   -0.00  -0.07 0.02   0.5240936      5.559012 
1 1 1 30  1  12 o 30.077  9.1237 25.684  0.0000  0.0000  9.4494   5.9655  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  1  13 o 154.423 5.4856 150.512 0.0000  0.0000  241.532  16.942  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  1  14 o 72.872  6.2871 67.613  0.0000  0.0000  54.024   9.1630  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  1  15 o 45.147  12.889 40.180  0.0000  0.0000  22.621   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  1  16 o 85.102  8.7763 82.234  0.0000  0.0000  75.213   14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  1  17 o 199.954 8.7117 194.889 0.0000  0.0000  414.865  34.839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  1  18 f 26.366  11.781 21.532  0.0000  0.0000  -3.4361  12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  1  19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  1  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  1  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  1  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  1  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  1  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  1  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  1  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  2  0  o 56.434  2.0130 39.856  159.600 159.600 35.650   3.1975  28.396   3.1975  -0.31  0.12   -0.03 0.03   6.427071       4.025994 
1 1 1 30  2  1  f 134.100 1.7875 130.675 166.300 166.300 186.315  6.7768  174.097  6.7768  -0.29  0.07   -0.05 0.03   4.555313       3.574950 
1 1 1 30  2  2  o 45.155  1.7563 35.570  10.800  10.800  20.617   2.2430  20.235   2.2430  0.01   0.00   -0.01 -0.01  0.4227600      3.512636 
1 1 1 30  2  3  o 93.572  1.6781 90.628  103.900 103.900 83.994   4.4383  91.487   4.4383  -0.07  0.29   0.07  0.04   -4.003700      3.356284 
1 1 1 30  2  4  o 60.785  1.7863 53.231  35.400  35.400  41.615   3.0543  32.691   3.0543  0.54   0.38   -0.04 -0.10  7.340900       3.572561 
1 1 1 30  2  5  o 141.051 2.0941 137.416 305.400 305.400 205.357  8.3517  193.712  8.3517  0.20   -0.28  0.03  0.10   4.127838       4.188180 
1 1 1 30  2  6  o 71.921  2.1144 62.864  148.500 148.500 48.774   4.2952  55.074   4.2952  -0.15  0.09   -0.01 0.02   -4.379494      4.228739 
1 1 1 30  2  7  o 87.253  2.2641 84.223  311.900 311.900 79.699   5.5837  73.161   5.5837  0.10   -0.11  0.00  0.03   3.746689       4.528227 
1 1 1 30  2  8  o 86.802  2.7813 81.518  70.100  70.100  72.827   6.8245  78.745   6.8245  0.11   0.30   0.12  -0.10  -3.408768      5.562611 
1 1 1 30  2  9  o 72.736  5.0850 67.891  0.0000  0.0000  53.403   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  2  10 o 106.279 2.5725 103.462 25.700  25.700  110.768  7.7313  116.304  7.7313  0.19   0.09   -0.07 -0.09  -2.604462      5.145040 
1 1 1 30  2  11 o 78.487  2.7318 74.320  286.400 286.400 59.607   6.0610  64.380   6.0610  0.08   -0.26  0.12  0.08   -3.040260      5.463543 
1 1 1 30  2  12 o 175.512 3.6437 171.043 119.000 119.000 314.931  18.087  308.059  18.087  -0.05  0.09   0.04  0.06   1.957779       7.287422 
1 1 1 30  2  13 o 128.649 3.3218 125.386 248.700 248.700 158.301  12.074  176.102  12.074  -0.06  -0.16  0.01  -0.01  -6.918449      6.643650 
1 1 1 30  2  14 f 61.165  6.5541 56.167  0.0000  0.0000  38.132   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  2  15 o 65.549  10.630 62.068  0.0000  0.0000  45.338   13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  2  16 o 75.734  10.051 72.936  0.0000  0.0000  60.228   15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  2  17 o 44.628  14.085 36.439  0.0000  0.0000  22.144   14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  2  18 o 134.452 9.2465 131.047 0.0000  0.0000  189.846  24.864  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  2  19 o 141.560 9.2711 137.975 0.0000  0.0000  210.988  26.248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  2  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  2  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  2  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  2  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  2  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  2  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  2  26 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  3  0  o 80.204  1.6637 76.619  28.900  28.900  61.135   3.7702  67.816   3.7702  0.14   0.08   -0.01 -0.02  -4.165222      3.327300 
1 1 1 30  3  1  o 74.525  1.9698 69.072  178.200 178.200 55.121   4.1520  56.219   4.1520  -0.07  0.00   -0.12 0.01   -0.7364349     3.939608 
1 1 1 30  3  2  o 92.150  1.5943 89.025  351.400 351.400 89.053   4.1520  81.131   4.1520  0.18   -0.03  -0.02 0.01   4.298553       3.188620 
1 1 1 30  3  3  o 27.829  2.6679 6.9278  206.500 206.500 7.6836   2.0999  7.8745   2.0999  -0.03  -0.02  -0.13 -0.17  -0.3429775     5.335808 
1 1 1 30  3  4  o 103.238 2.1089 100.020 124.100 124.100 104.134  6.1564  109.670  6.1564  -0.07  0.10   0.01  0.03   -2.681175      4.217755 
1 1 1 30  3  5  o 115.249 2.1084 112.342 149.400 149.400 135.202  6.8723  131.241  6.8723  -0.11  0.06   -0.04 0.07   1.718483       4.216815 
1 1 1 30  3  6  o 184.589 2.8977 179.917 246.400 246.400 345.809  15.129  339.605  15.129  -0.05  -0.11  0.06  -0.07  1.680527       5.795498 
1 1 1 30  3  7  o 132.723 2.3531 129.296 355.800 355.800 155.390  8.7812  199.678  8.7812  2.27   -0.17  -0.29 0.04   -16.68439      4.706202 
1 1 1 30  3  8  f 161.777 2.8056 157.686 67.300  67.300  262.435  12.838  264.010  12.838  0.01   0.02   0.01  -0.02  -0.4867554     5.611250 
1 1 1 30  3  9  o 147.297 4.5522 143.568 0.0000  0.0000  218.672  13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  3  10 o 67.009  3.5756 63.623  236.600 236.600 45.242   6.7768  45.481   6.7768  -0.00  -0.01  0.01  -0.03  -0.1780472     7.151186 
1 1 1 30  3  11 o 69.656  2.9312 67.055  9.2000  9.2000  49.394   5.7746  48.344   5.7746  0.07   0.01   -0.18 -0.06  0.7536545      5.862328 
1 1 1 30  3  12 o 25.941  9.0092 14.081  0.0000  0.0000  6.3473   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  3  13 o 63.198  4.3798 59.707  0.0000  0.0000  40.279   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  3  14 o 69.441  6.2197 66.201  0.0000  0.0000  49.108   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  3  15 o 47.027  9.2603 41.440  0.0000  0.0000  23.767   8.3994  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  3  16 o 76.019  8.5693 72.368  0.0000  0.0000  59.894   13.029  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  3  17 o 43.632  14.193 37.774  0.0000  0.0000  21.142   14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  3  18 o 39.622  14.512 28.595  0.0000  0.0000  15.892   15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  3  19 f 24.576  11.470 13.205  0.0000  0.0000  -10.4038 13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  3  20 o 79.279  10.535 76.028  0.0000  0.0000  67.577   16.703  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  3  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  3  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  3  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  3  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  3  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  4  0  o 198.801 2.1673 193.768 330.500 330.500 420.831  12.170  372.725  12.170  0.53   -0.30  -0.02 0.03   12.09900       4.334586 
1 1 1 30  4  1  o 60.349  1.8736 53.242  303.900 303.900 35.650   3.1975  37.368   3.1975  0.03   -0.05  0.01  0.02   -1.423439      3.747276 
1 1 1 30  4  2  o 41.551  2.5760 34.490  143.000 143.000 15.081   3.0066  19.758   3.0066  -0.15  0.11   -0.01 0.02   -5.627964      5.151942 
1 1 1 30  4  3  o 90.236  1.7376 87.267  219.800 219.800 95.448   4.3906  68.818   4.3906  -0.86  -0.71  -0.01 -0.08  14.75582       3.475297 
1 1 1 30  4  4  o 74.514  2.5713 69.368  302.500 302.500 49.633   5.3928  62.280   5.3928  0.15   -0.23  0.01  0.02   -8.486259      5.142538 
1 1 1 30  4  5  f 82.851  2.7838 76.978  62.500  62.500  54.119   6.3950  85.712   6.3950  0.43   0.83   0.03  -0.04  -19.06632      5.567665 
1 1 1 30  4  6  o 147.273 3.3234 143.543 260.200 260.200 212.993  13.840  224.351  13.840  -0.00  -0.03  0.00  -0.00  -3.856216      6.646733 
1 1 1 30  4  7  o 229.603 3.3418 223.787 354.200 354.200 567.105  21.667  497.190  21.667  0.76   -0.08  -0.05 0.01   15.22531       6.683691 
1 1 1 30  4  8  o 118.058 2.6898 114.738 316.400 316.400 147.706  8.9721  132.816  8.9721  0.20   -0.19  -0.00 0.03   6.306206       5.379605 
1 1 1 30  4  9  o 83.263  2.9189 79.151  30.400  30.400  71.634   6.8723  68.007   6.8723  0.17   0.10   -0.08 -0.14  2.178070       5.837770 
1 1 1 30  4  10 o 196.430 3.2667 191.454 178.200 178.200 407.230  18.135  371.818  18.135  -0.11  0.00   -0.00 0.00   9.013702       6.533437 
1 1 1 30  4  11 o 144.045 3.1510 140.398 261.800 261.800 209.127  12.838  209.413  12.838  -0.00  -0.00  0.04  -0.01  -0.9939575E-01 6.301978 
1 1 1 30  4  12 o 160.376 3.5173 156.291 333.500 333.500 247.211  15.940  273.173  15.940  0.48   -0.24  -0.05 0.07   -8.094070      7.034680 
1 1 1 30  4  13 o 124.951 4.5642 121.787 0.0000  0.0000  157.680  11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  4  14 o 176.684 4.6864 172.209 0.0000  0.0000  315.599  16.560  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  4  15 o 26.252  10.124 20.142  0.0000  0.0000  5.1065   7.5404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  4  16 o 124.092 4.7689 120.951 0.0000  0.0000  155.915  11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  4  17 o 27.519  12.247 14.767  0.0000  0.0000  -2.8157  13.649  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  4  18 o 39.035  14.590 33.067  0.0000  0.0000  14.938   15.319  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  4  19 o 89.804  10.097 86.519  0.0000  0.0000  86.094   18.135  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  4  20 o 28.572  12.508 18.861  0.0000  0.0000  -0.1909  13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  4  21 o 32.150  13.477 23.640  0.0000  0.0000  5.0110   14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  4  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  4  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  4  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  4  25 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  5  0  o 115.959 2.1699 111.615 235.200 235.200 141.263  7.1109  128.712  7.1109  -0.11  -0.16  0.01  -0.02  5.412025       4.339701 
1 1 1 30  5  1  o 49.526  2.1643 45.126  152.700 152.700 21.094   3.0066  28.396   3.0066  -0.61  0.31   -0.07 0.10   -7.371681      4.328547 
1 1 1 30  5  2  o 38.945  2.3013 31.527  128.100 128.100 14.079   2.5294  16.417   2.5294  -0.09  0.12   0.01  0.04   -3.002251      4.602664 
1 1 1 30  5  3  o 125.445 2.7709 122.469 184.600 184.600 156.678  9.8312  159.828  9.8312  -0.18  -0.01  -0.38 -0.06  -1.255440      5.541814 
1 1 1 30  5  4  o 79.945  2.8499 74.305  151.500 151.500 62.757   6.4428  65.859   6.4428  -0.07  0.04   -0.02 0.03   -1.940125      5.699819 
1 1 1 30  5  5  o 120.243 2.4279 117.212 220.400 220.400 142.647  8.2563  147.849  8.2563  -0.10  -0.09  -0.01 -0.06  -2.163071      4.855806 
1 1 1 30  5  6  o 46.345  3.3219 39.857  239.200 239.200 25.962   4.2952  17.753   4.2952  -0.07  -0.12  0.00  -0.00  8.855850       6.643779 
1 1 1 30  5  7  o 70.162  3.1365 65.530  150.300 150.300 54.310   6.2041  45.147   6.2041  -0.39  0.22   -0.05 0.08   6.529892       6.272983 
1 1 1 30  5  8  o 62.503  3.4724 58.780  175.300 175.300 44.049   6.1087  35.125   6.1087  -0.27  0.02   -0.03 0.01   7.139175       6.944758 
1 1 1 30  5  9  o 154.888 2.8434 150.985 153.800 153.800 244.443  12.456  238.716  12.456  -0.10  0.05   -0.04 0.05   1.848724       5.686820 
1 1 1 30  5  10 o 30.919  5.5243 17.184  0.0000  0.0000  9.9743   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  5  11 o 65.423  4.9604 59.079  0.0000  0.0000  43.286   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  5  12 o 114.571 4.5820 111.672 0.0000  0.0000  132.625  10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  5  13 o 107.076 4.6353 103.938 0.0000  0.0000  115.874  9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  5  14 o 40.622  8.5516 27.216  0.0000  0.0000  17.706   6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  5  15 o 112.638 3.1799 109.783 268.000 268.000 135.918  10.118  120.933  10.118  -0.01  -0.16  0.01  -0.00  6.652000       6.359772 
1 1 1 30  5  16 o 40.187  8.2401 35.804  0.0000  0.0000  17.372   6.3950  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  5  17 o 50.257  7.3594 46.444  0.0000  0.0000  26.105   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  5  18 o 33.183  13.600 11.464  0.0000  0.0000  6.9200   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  5  19 o 34.504  13.480 24.331  0.0000  0.0000  10.118   13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  5  20 o 37.914  14.061 31.171  0.0000  0.0000  14.413   14.174  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  5  21 o 46.437  16.249 41.498  0.0000  0.0000  25.580   18.660  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  5  22 o 30.875  12.236 19.525  0.0000  0.0000  7.4927   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  5  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  5  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  6  0  o 77.576  1.7110 74.422  148.200 148.200 51.590   3.7225  69.725   3.7225  -2.44  1.51   -0.35 0.72   -11.68866      3.422089 
1 1 1 30  6  1  o 91.886  2.1703 88.275  15.200  15.200  99.171   5.5837  71.443   5.5837  1.87   0.51   -0.21 -0.13  15.08817       4.340676 
1 1 1 30  6  2  f 66.620  2.1530 61.247  338.200 338.200 45.242   4.0565  43.858   4.0565  0.09   -0.04  -0.10 0.10   1.038719       4.305996 
1 1 1 30  6  3  o 37.249  3.2671 29.729  0.0000  0.0000  13.935   2.4339  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  6  4  o 64.073  3.2460 58.566  324.000 324.000 34.886   5.8223  48.488   5.8223  0.80   -0.58  -0.06 0.17   -10.61396      6.492049 
1 1 1 30  6  5  o 47.797  4.0438 42.700  0.0000  0.0000  23.003   3.8657  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  6  6  o 50.311  3.6237 39.795  343.900 343.900 24.721   5.1542  26.487   5.1542  0.17   -0.05  -0.18 0.12   -1.754887      7.247434 
1 1 1 30  6  7  o 54.401  3.4073 50.847  218.100 218.100 34.314   5.2019  25.771   5.2019  -0.33  -0.26  -0.01 -0.06  7.851543       6.814576 
1 1 1 30  6  8  o 46.084  4.5048 41.000  0.0000  0.0000  21.428   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  6  9  o 117.534 3.2160 114.534 155.200 155.200 137.445  10.690  141.502  10.690  -0.11  0.05   -0.06 0.07   -1.725693      6.431946 
1 1 1 30  6  10 o 47.499  4.2701 33.542  0.0000  0.0000  22.764   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  6  11 o 39.140  4.3285 27.076  0.0000  0.0000  15.463   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  6  12 o 123.142 3.0410 120.008 66.300  66.300  177.056  10.499  130.716  10.499  0.51   1.16   0.05  -0.06  18.81572       6.081981 
1 1 1 30  6  13 o 67.469  5.6234 64.840  0.0000  0.0000  46.292   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  6  14 o 25.712  9.6853 17.678  0.0000  0.0000  5.4405   6.7768  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  6  15 o 81.339  4.9285 78.733  0.0000  0.0000  67.148   8.0176  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  6  16 o 102.362 4.3826 99.769  0.0000  0.0000  106.043  8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  6  17 o 32.052  8.9133 25.390  0.0000  0.0000  11.167   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  6  18 o 47.521  9.7255 42.213  0.0000  0.0000  24.769   8.9244  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  6  19 o 34.251  13.803 28.162  0.0000  0.0000  8.6858   14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  6  20 o 28.267  12.690 16.287  0.0000  0.0000  -3.0543  14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  6  21 o 46.420  15.231 40.893  0.0000  0.0000  25.866   16.322  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  6  22 o 58.518  13.584 47.852  0.0000  0.0000  40.470   15.606  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  6  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  7  0  o 38.133  2.5991 29.694  222.600 222.600 17.419   2.7680  12.074   2.7680  -0.24  -0.22  -0.00 -0.03  7.008415       5.198207 
1 1 1 30  7  1  o 45.913  2.4019 39.415  186.700 186.700 23.814   3.1021  18.708   3.1021  -0.38  -0.04  -0.06 -0.01  5.561043       4.803872 
1 1 1 30  7  2  f 146.634 1.8540 143.161 358.300 358.300 206.216  7.6836  225.305  7.6836  1.59   -0.05  -0.68 0.04   -6.509277      3.707960 
1 1 1 30  7  3  o 196.321 2.8106 191.340 176.200 176.200 393.103  15.606  383.081  15.606  -0.11  0.01   -0.03 0.00   2.552460       5.621233 
1 1 1 30  7  4  o 59.792  3.4156 56.294  2.7000  2.7000  35.077   5.7746  37.177   5.7746  0.18   0.01   -0.20 -0.02  -1.755962      6.831289 
1 1 1 30  7  5  o 90.482  2.6358 87.421  265.700 265.700 95.973   6.6814  69.820   6.6814  -0.04  -0.55  0.02  -0.00  14.45186       5.271636 
1 1 1 30  7  6  o 152.777 2.7184 148.901 303.100 303.100 244.156  11.740  226.069  11.740  0.14   -0.22  0.01  0.03   5.919556       5.436810 
1 1 1 30  7  7  o 67.207  3.7636 63.522  0.0000  0.0000  45.481   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  7  8  o 54.271  3.9571 50.212  0.0000  0.0000  29.684   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  7  9  o 83.082  3.2761 77.943  32.100  32.100  74.831   7.6836  64.857   7.6836  0.45   0.28   -0.06 -0.13  6.002716       6.552277 
1 1 1 30  7  10 o 148.428 3.2656 144.659 235.100 235.100 211.799  13.697  233.800  13.697  -0.31  -0.45  0.03  -0.09  -7.411240      6.531208 
1 1 1 30  7  11 o 107.385 2.8831 104.681 59.400  59.400  133.962  8.6858  99.982   8.6858  0.41   0.70   0.02  -0.04  15.82130       5.766159 
1 1 1 30  7  12 o 21.483  7.3202 12.263  0.0000  0.0000  4.4383   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  7  13 o 22.623  7.1091 18.720  0.0000  0.0000  5.2496   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  7  14 o 53.737  5.8615 48.000  0.0000  0.0000  29.493   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  7  15 o 98.813  2.9183 96.382  212.900 212.900 110.672  8.1131  87.478   8.1131  -1.10  -0.71  -0.08 -0.19  11.73626       5.836552 
1 1 1 30  7  16 o 43.177  6.7977 38.372  0.0000  0.0000  19.233   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  7  17 o 35.839  7.9955 28.417  0.0000  0.0000  13.888   5.5837  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  7  18 o 62.123  6.1841 58.477  0.0000  0.0000  39.659   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  7  19 f 25.301  8.5590 18.884  0.0000  0.0000  6.4428   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  7  20 o 81.220  10.253 75.199  0.0000  0.0000  71.443   16.656  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  7  21 o 32.847  13.881 22.159  0.0000  0.0000  5.4883   15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  7  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 30  8  0  o 20.140  5.5236 6.6869  0.0000  0.0000  4.2474   2.2908  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  8  1  o 80.274  1.6815 76.120  331.100 331.100 64.571   3.8179  64.666   3.8179  0.00   -0.00  -0.00 0.00   -0.5944824E-01 3.363082 
1 1 1 30  8  2  o 90.171  2.6928 87.867  270.700 270.700 92.776   6.8245  71.682   6.8245  0.01   -0.77  0.07  0.00   11.69672       5.385612 
1 1 1 30  8  3  o 149.527 4.0853 145.740 0.0000  0.0000  225.449  12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  8  4  o 78.794  2.6986 76.536  244.100 244.100 61.230   6.0132  63.855   6.0132  -0.06  -0.13  0.07  -0.09  -1.665627      5.397251 
1 1 1 30  8  5  o 75.303  3.1182 71.742  206.300 206.300 54.119   6.6336  60.466   6.6336  -0.19  -0.09  -0.03 -0.04  -4.214508      6.236420 
1 1 1 30  8  6  o 74.941  3.7573 69.595  0.0000  0.0000  56.553   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  8  7  o 39.362  4.4860 33.209  0.0000  0.0000  15.653   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  8  8  o 72.361  2.8360 68.800  0.0000  0.0000  52.592   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  8  9  o 104.715 2.9612 102.067 250.900 250.900 122.699  8.7335  99.457   8.7335  -0.08  -0.24  0.01  -0.01  11.09756       5.922359 
1 1 1 30  8  10 o 159.003 3.9169 154.976 0.0000  0.0000  255.181  12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  8  11 o 76.555  3.2416 73.751  0.0000  0.0000  58.987   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  8  12 o 85.018  3.3119 80.749  0.0000  0.0000  72.779   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  8  13 o 116.470 2.9051 113.538 56.100  56.100  125.992  9.5448  148.851  9.5448  0.36   0.54   0.03  -0.07  -9.813622      5.810254 
1 1 1 30  8  14 o 74.141  3.4116 70.500  0.0000  0.0000  55.408   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  8  15 o 45.552  6.7052 24.868  0.0000  0.0000  21.380   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  8  16 o 75.841  5.3802 68.598  0.0000  0.0000  58.701   8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  8  17 o 120.021 4.5926 116.981 0.0000  0.0000  146.417  11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  8  18 o 36.390  10.252 26.172  0.0000  0.0000  14.794   7.7790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  8  19 o 79.821  5.3212 76.278  0.0000  0.0000  65.143   8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  8  20 o 46.240  9.9853 34.790  0.0000  0.0000  23.910   8.9721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  9  0  o 89.518  2.8662 86.023  317.800 317.800 83.517   7.2541  78.172   7.2541  0.11   -0.10  -0.00 0.04   2.985489       5.732415 
1 1 1 30  9  1  o 86.673  3.0179 84.431  31.900  31.900  77.408   7.3972  74.306   7.3972  0.15   0.09   -0.07 -0.14  1.789505       6.035839 
1 1 1 30  9  2  o 48.864  4.1509 45.631  0.0000  0.0000  24.101   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  9  3  o 32.099  5.0550 26.335  0.0000  0.0000  10.452   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  9  4  o 51.913  3.1716 47.335  0.0000  0.0000  27.107   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  9  5  o 62.168  3.5696 57.570  0.0000  0.0000  38.943   4.4383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  9  6  o 70.735  3.1255 66.722  253.000 253.000 51.781   6.2519  49.490   6.2519  -0.02  -0.06  0.02  -0.01  1.619255       6.250955 
1 1 1 30  9  7  o 60.672  3.4610 57.253  0.0000  0.0000  37.082   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  9  8  o 75.352  2.9134 72.412  0.0000  0.0000  57.078   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  9  9  o 128.717 3.5223 125.457 0.0000  0.0000  166.987  9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  9  10 o 118.052 3.6384 115.062 0.0000  0.0000  140.595  8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  9  11 o 116.292 2.8947 113.353 71.400  71.400  148.135  9.4971  125.896  9.4971  0.18   0.52   0.04  -0.03  9.561867       5.789305 
1 1 1 30  9  12 o 79.363  3.0368 76.480  0.0000  0.0000  63.378   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  9  13 o 85.573  3.1789 82.092  0.0000  0.0000  73.734   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  9  14 o 91.764  3.6925 89.125  0.0000  0.0000  85.044   6.7768  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  9  15 o 84.683  3.7195 81.681  0.0000  0.0000  72.493   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  9  16 o 33.323  6.2458 28.365  0.0000  0.0000  11.788   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  9  17 o 49.769  7.1439 43.862  0.0000  0.0000  25.771   7.1109  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  9  18 o 49.172  7.1335 44.117  0.0000  0.0000  25.198   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  10 0  o 103.684 2.7750 101.053 224.400 224.400 118.451  8.1131  99.027   8.1131  -0.17  -0.17  -0.00 -0.01  9.366806       5.549970 
1 1 1 30  10 1  o 37.199  4.7469 28.720  0.0000  0.0000  14.031   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  10 2  f 25.231  6.3394 17.890  0.0000  0.0000  6.7768   3.1975  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  10 3  o 98.314  3.0296 95.820  275.700 275.700 113.011  8.3517  83.613   8.3517  0.07   -0.70  0.04  0.01   14.95113       6.059219 
1 1 1 30  10 4  o 58.279  3.0708 54.336  0.0000  0.0000  34.170   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  10 5  o 39.499  4.3497 35.037  0.0000  0.0000  15.797   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  10 6  o 75.694  2.8057 72.177  0.0000  0.0000  57.603   4.2474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  10 7  o 78.116  2.9020 74.510  0.0000  0.0000  61.373   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  10 8  o 147.119 3.4548 143.393 0.0000  0.0000  218.195  10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  10 9  o 77.100  3.6830 72.285  0.0000  0.0000  59.989   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  10 10 o 112.201 3.6367 109.359 0.0000  0.0000  127.041  8.1608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  10 11 o 24.842  6.0901 21.218  0.0000  0.0000  6.5859   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  10 12 o 104.460 3.2209 101.544 0.0000  0.0000  110.004  6.7291  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  10 13 o 64.047  3.7257 56.741  0.0000  0.0000  41.472   4.7724  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  10 14 o 91.583  3.7519 88.320  0.0000  0.0000  84.806   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  10 15 o 97.606  3.4226 94.083  0.0000  0.0000  96.164   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  10 16 o 26.279  7.1612 11.716  0.0000  0.0000  7.4450   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  11 0  o 63.590  3.4147 60.335  0.0000  0.0000  40.756   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  11 1  o 63.516  3.4188 59.984  0.0000  0.0000  40.661   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  11 2  o 31.524  6.0440 27.819  0.0000  0.0000  10.499   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  11 3  o 69.269  3.3415 63.661  0.0000  0.0000  48.344   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  11 4  o 27.490  5.0496 21.094  0.0000  0.0000  7.9222   2.6725  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  11 5  o 29.405  5.9694 11.146  0.0000  0.0000  9.1630   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  11 6  o 24.842  6.1682 10.650  0.0000  0.0000  6.5859   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  11 7  o 66.617  3.1880 62.894  0.0000  0.0000  44.717   4.2474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  11 8  o 121.529 3.1612 118.451 0.0000  0.0000  148.851  7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  11 9  o 89.527  3.4117 86.302  0.0000  0.0000  80.892   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  11 10 o 17.179  6.7151 6.5097  0.0000  0.0000  1.9567   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  11 11 o 134.033 3.5606 130.639 0.0000  0.0000  181.447  9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  11 12 o 36.509  5.0326 27.314  0.0000  0.0000  13.601   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  11 13 o 15.679  6.5273 5.8753  0.0000  0.0000  0.7159   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  12 0  o 112.255 2.9760 109.414 0.0000  0.0000  126.898  6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  12 1  o 87.581  3.1605 85.362  0.0000  0.0000  77.313   5.5360  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  12 2  o 31.688  6.5483 13.452  0.0000  0.0000  10.738   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  12 3  o 123.313 3.5992 120.192 0.0000  0.0000  153.624  8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  12 4  o 35.476  3.9685 27.431  0.0000  0.0000  12.742   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  12 5  o 82.257  3.3071 79.326  0.0000  0.0000  68.245   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  12 6  o 54.412  4.4293 47.350  0.0000  0.0000  30.066   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  12 7  o 64.400  3.5941 59.201  0.0000  0.0000  41.902   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  12 8  o 35.371  3.6430 26.446  0.0000  0.0000  12.647   2.5771  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  12 9  o 30.793  5.6340 21.591  0.0000  0.0000  10.022   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  13 0  o 26.757  7.4171 12.803  0.0000  0.0000  7.7313   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  13 1  o 26.544  5.5714 10.130  0.0000  0.0000  7.4927   2.8634  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 30  13 2  o 48.275  4.2509 42.026  0.0000  0.0000  23.671   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  0  0  o 21.607  8.3901 16.075  0.0000  0.0000  6.4428   3.4361  6.4428   3.4361  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 31  0  1  o 93.459  4.4385 93.457  0.0000  0.0000  88.242   8.2563  88.242   8.2563  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 31  0  2  o 131.250 4.5388 131.250 0.0000  0.0000  173.525  11.883  173.525  11.883  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 31  0  3  o 19.274  7.2920 2.4478  0.0000  0.0000  5.0588   2.6248  5.0588   2.6248  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 31  0  4  o 194.798 4.5993 194.798 0.0000  0.0000  381.602  17.897  381.602  17.897  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 31  0  5  o 261.955 6.4032 261.955 0.0000  0.0000  692.858  33.502  692.858  33.502  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 31  0  6  o 71.484  4.4075 71.425  0.0000  0.0000  51.876   6.2519  51.876   6.2519  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 31  0  7  o 129.599 5.6201 129.599 0.0000  0.0000  169.993  14.508  169.993  14.508  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 31  0  8  o 105.863 5.8071 105.863 0.0000  0.0000  113.870  12.217  113.870  12.217  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 31  0  9  o 15.453  9.8040 6.7653  0.0000  0.0000  1.2886   6.3950  1.2886   6.3950  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 31  0  10 o 157.113 5.1456 157.113 0.0000  0.0000  249.072  16.131  249.072  16.131  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 31  0  11 o 24.536  12.655 24.197  0.0000  0.0000  9.2107   7.8745  9.2107   7.8745  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 31  0  12 o 104.270 8.8414 104.270 0.0000  0.0000  113.106  18.183  113.106  18.183  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 31  0  13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  0  14 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  0  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  0  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  0  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  0  18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  0  19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  0  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  0  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  0  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  0  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  0  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  1  0  o 77.855  1.6725 73.878  56.300  56.300  65.477   3.6748  56.171   3.6748  0.06   0.09   0.00  -0.00  5.976646       3.344944 
1 1 1 31  1  1  o 146.716 2.2210 143.004 18.400  18.400  225.067  9.2107  207.170  9.2107  0.55   0.18   -0.11 -0.08  6.099030       4.442046 
1 1 1 31  1  2  o 210.115 2.6260 204.770 175.000 175.000 441.400  15.606  446.029  15.606  -0.09  0.01   -0.10 0.02   -1.101593      5.251917 
1 1 1 31  1  3  o 101.030 1.7872 97.220  198.700 198.700 100.650  5.1065  103.991  5.1065  -0.12  -0.04  -0.06 -0.04  -1.653313      3.574357 
1 1 1 31  1  4  o 88.665  1.5446 85.899  160.300 160.300 73.066   3.8657  84.663   3.8657  -0.45  0.16   -0.05 0.04   -6.539742      3.089160 
1 1 1 31  1  5  o 136.876 2.1157 133.349 357.600 357.600 169.898  8.1608  207.027  8.1608  1.34   -0.06  -0.14 0.01   -13.56310      4.231457 
1 1 1 31  1  6  o 64.021  4.2117 58.146  0.0000  0.0000  41.281   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  1  7  o 80.586  3.1171 76.283  7.9000  7.9000  51.494   6.9677  81.083   6.9677  1.41   0.20   -0.12 -0.03  -18.35863      6.234296 
1 1 1 31  1  8  o 92.423  3.1950 88.192  224.300 224.300 87.144   8.3517  85.187   8.3517  -0.01  -0.01  -0.00 -0.00  1.058556       6.390012 
1 1 1 31  1  9  o 77.901  2.9891 75.749  144.000 144.000 52.974   6.5382  69.916   6.5382  -0.37  0.27   -0.01 0.03   -10.87405      5.978257 
1 1 1 31  1  10 o 112.766 2.5789 109.902 359.100 359.100 110.147  8.1608  146.990  8.1608  0.65   -0.01  -0.02 0.00   -16.33601      5.157755 
1 1 1 31  1  11 o 83.310  4.7833 78.299  0.0000  0.0000  70.154   7.9699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  1  12 o 64.920  11.793 51.030  0.0000  0.0000  46.197   14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  1  13 o 81.090  7.9747 74.011  0.0000  0.0000  67.816   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  1  14 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  1  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  1  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  1  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  1  18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  1  19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  1  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  1  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  1  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  1  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  1  24 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  2  0  o 90.446  1.6424 87.006  345.000 345.000 97.166   4.1520  68.055   4.1520  2.44   -0.65  -0.28 0.16   16.09345       3.284861 
1 1 1 31  2  1  o 182.441 2.3222 177.827 131.300 131.300 323.760  11.979  344.759  11.979  -0.14  0.16   0.00  0.02   -5.754898      4.644473 
1 1 1 31  2  2  o 86.994  2.1766 83.604  217.400 217.400 70.536   5.3451  81.560   5.3451  -0.14  -0.11  -0.00 -0.01  -6.336220      4.353266 
1 1 1 31  2  3  o 147.797 2.0211 144.035 209.100 209.100 223.921  8.4472  214.377  8.4472  -0.24  -0.13  -0.06 -0.09  3.229019       4.042103 
1 1 1 31  2  4  o 77.371  1.5744 74.480  150.300 150.300 65.143   3.4361  55.026   3.4361  -0.63  0.36   -0.08 0.14   6.538345       3.148785 
1 1 1 31  2  5  o 100.019 1.7906 96.945  208.000 208.000 106.425  5.0588  94.351   5.0588  -0.50  -0.27  -0.07 -0.10  6.035942       3.581281 
1 1 1 31  2  6  o 69.307  3.2043 65.821  217.900 217.900 66.146   6.0132  33.455   6.0132  -1.16  -0.91  -0.02 -0.08  23.58414       6.408692 
1 1 1 31  2  7  o 104.691 2.4693 100.213 141.600 141.600 103.657  7.3018  116.876  7.3018  -0.09  0.07   -0.00 0.01   -6.313622      4.938526 
1 1 1 31  2  8  o 97.555  3.5467 94.738  0.0000  0.0000  95.687   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  2  9  o 192.795 3.3563 187.958 224.600 224.600 353.874  18.278  397.494  18.278  -0.63  -0.62  -0.00 -0.12  -11.31250      6.712534 
1 1 1 31  2  10 f 170.276 6.1380 165.964 0.0000  0.0000  294.935  20.903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  2  11 o 21.529  9.7863 14.302  0.0000  0.0000  -4.7724  9.2107  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  2  12 f 108.822 6.0740 106.065 0.0000  0.0000  120.599  13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  2  13 o 170.286 8.9122 165.975 0.0000  0.0000  301.378  30.353  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  2  14 o 51.313  12.128 46.623  0.0000  0.0000  29.446   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  2  15 o 119.331 8.8584 115.960 0.0000  0.0000  149.090  21.142  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  2  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  2  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  2  18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  2  19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  2  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  2  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  2  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  2  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  3  0  o 114.340 1.8779 111.368 39.400  39.400  121.696  6.0610  140.834  6.0610  0.74   0.61   -0.04 -0.18  -8.368652      3.755802 
1 1 1 31  3  1  o 82.718  1.6332 78.324  53.700  53.700  65.382   3.8179  71.825   3.8179  0.09   0.12   0.01  -0.02  -3.894402      3.266418 
1 1 1 31  3  2  o 174.765 2.7144 170.294 228.400 228.400 318.892  13.410  295.746  13.410  -0.46  -0.52  0.02  -0.19  6.622086       5.428851 
1 1 1 31  3  3  o 31.865  3.5573 17.589  202.700 202.700 13.124   3.0543  8.0176   3.0543  -0.10  -0.04  -0.00 -0.00  8.464050       7.114563 
1 1 1 31  3  4  o 33.809  2.9558 28.262  259.100 259.100 14.365   2.7680  8.9721   2.7680  -0.09  -0.45  0.06  -0.02  7.975368       5.911520 
1 1 1 31  3  5  o 189.178 2.8187 184.375 336.600 336.600 354.399  15.081  366.187  15.081  0.12   -0.05  -0.02 0.02   -3.115540      5.637463 
1 1 1 31  3  6  o 139.772 2.5972 136.251 359.000 359.000 204.975  10.261  188.176  10.261  0.39   -0.01  -0.06 0.00   6.009369       5.194478 
1 1 1 31  3  7  o 38.484  4.4644 29.006  0.0000  0.0000  14.938   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  3  8  o 98.653  3.2896 95.440  0.0000  0.0000  97.787   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  3  9  o 82.908  4.7201 80.421  0.0000  0.0000  69.439   7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  3  10 o 60.788  6.2414 57.859  0.0000  0.0000  37.654   7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  3  11 o 110.975 5.8056 108.164 0.0000  0.0000  125.228  12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  3  12 o 73.454  7.6342 68.090  0.0000  0.0000  55.503   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  3  13 o 78.017  7.0653 73.235  0.0000  0.0000  62.471   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  3  14 o 118.266 7.2434 115.270 0.0000  0.0000  144.174  17.133  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  3  15 o 88.627  8.4542 83.751  0.0000  0.0000  81.990   14.985  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  3  16 o 29.338  12.494 25.484  0.0000  0.0000  2.2908   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  3  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  3  18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  3  19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  3  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  3  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  3  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  3  23 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  4  0  o 51.007  2.6360 45.276  279.500 279.500 34.600   3.6748  18.899   3.6748  0.39   -2.33  0.38  0.13   15.39115       5.271910 
1 1 1 31  4  1  o 83.159  2.0385 78.679  253.700 253.700 77.313   4.7724  61.898   4.7724  -0.12  -0.40  0.02  -0.02  9.268356       4.076984 
1 1 1 31  4  2  o 47.937  1.7561 34.692  6.8000  6.8000  28.348   2.3385  18.278   2.3385  0.63   0.08   -0.05 -0.01  10.50305       3.512189 
1 1 1 31  4  3  o 74.055  2.6985 69.449  248.100 248.100 49.872   5.6314  60.753   5.6314  -0.13  -0.32  0.03  -0.03  -7.346672      5.397048 
1 1 1 31  4  4  o 122.840 2.9398 119.823 80.100  80.100  154.531  10.213  149.520  10.213  0.05   0.28   0.30  -0.11  2.039650       5.879512 
1 1 1 31  4  5  o 90.016  3.2251 87.226  239.100 239.100 79.365   8.2085  84.185   8.2085  -0.09  -0.16  0.04  -0.08  -2.677383      6.450262 
1 1 1 31  4  6  o 279.854 5.3291 272.768 0.0000  0.0000  792.936  29.828  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  4  7  o 60.091  3.3975 53.811  194.700 194.700 36.413   5.7746  36.557   5.7746  -0.00  -0.00  -0.03 -0.02  -0.1191292     6.795096 
1 1 1 31  4  8  o 162.221 3.1226 158.142 245.500 245.500 277.086  14.317  254.322  14.317  -0.20  -0.44  0.06  -0.06  7.016464       6.245125 
1 1 1 31  4  9  o 55.747  3.8523 52.827  0.0000  0.0000  31.307   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  4  10 o 113.714 3.2056 110.807 226.800 226.800 133.484  10.308  127.805  10.308  -0.14  -0.15  0.01  -0.12  2.497124       6.411214 
1 1 1 31  4  11 o 79.163  7.3247 73.160  0.0000  0.0000  64.332   11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  4  12 o 55.104  7.0152 50.558  0.0000  0.0000  31.164   7.7313  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  4  13 o 79.931  5.8811 77.141  0.0000  0.0000  65.191   9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  4  14 o 33.638  12.122 16.035  0.0000  0.0000  11.024   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  4  15 o 72.041  9.6056 68.282  0.0000  0.0000  54.883   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  4  16 o 40.048  14.018 31.485  0.0000  0.0000  17.324   13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  4  17 o 80.926  9.7305 73.060  0.0000  0.0000  69.725   15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  4  18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  4  19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  4  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  4  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  4  22 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  5  0  o 35.590  2.4083 17.773  74.900  74.900  15.463   2.3862  10.261   2.3862  0.08   0.30   0.02  -0.01  7.308119       4.816630 
1 1 1 31  5  1  o 88.823  2.1040 85.694  47.900  47.900  90.246   5.2496  68.866   5.2496  1.65   1.83   0.05  -0.52  12.03542       4.208076 
1 1 1 31  5  2  o 73.813  3.0226 70.685  284.400 284.400 51.303   6.2996  58.653   6.2996  0.10   -0.38  0.09  0.05   -4.978493      6.045146 
1 1 1 31  5  3  o 76.599  2.7766 72.954  59.300  59.300  68.150   5.9655  50.635   5.9655  0.72   1.21   0.11  -0.21  11.43277       5.553182 
1 1 1 31  5  4  o 181.560 3.2157 176.959 17.400  17.400  328.198  16.513  337.218  16.513  0.09   0.03   -0.02 -0.02  -2.483994      6.431466 
1 1 1 31  5  5  o 183.061 3.3097 178.440 202.400 202.400 346.859  17.133  330.251  17.133  -0.20  -0.08  -0.03 -0.03  4.536179       6.619433 
1 1 1 31  5  6  o 69.686  3.3712 65.679  78.000  78.000  41.902   6.5859  56.839   6.5859  0.18   0.86   0.12  -0.05  -10.71783      6.742376 
1 1 1 31  5  7  o 207.443 4.2216 202.189 0.0000  0.0000  434.146  17.515  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  5  8  o 21.072  6.3069 8.6111  0.0000  0.0000  4.5815   2.8634  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  5  9  o 109.637 3.2244 106.764 129.500 129.500 111.913  9.9743  131.337  9.9743  -0.12  0.14   0.00  0.01   -8.858147      6.448715 
1 1 1 31  5  10 o 47.322  4.4374 38.503  0.0000  0.0000  22.621   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  5  11 o 85.941  3.6095 82.880  0.0000  0.0000  74.402   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  5  12 o 52.516  6.1340 49.509  0.0000  0.0000  28.205   6.4428  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  5  13 o 63.721  8.7628 59.749  0.0000  0.0000  42.522   11.167  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  5  14 o 29.893  11.598 23.962  0.0000  0.0000  7.0632   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  5  15 o 23.554  9.3166 12.668  0.0000  0.0000  3.6748   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  5  16 f 35.118  11.149 29.560  0.0000  0.0000  13.410   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  5  17 o 89.110  7.6318 84.223  0.0000  0.0000  82.563   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  5  18 o 44.776  10.053 38.792  0.0000  0.0000  22.287   8.7812  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  5  19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  5  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  5  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  6  0  o 66.161  3.3181 62.605  0.0000  0.0000  44.002   4.3906  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  6  1  o 61.836  3.3044 56.933  304.100 304.100 36.891   5.7746  40.422   5.7746  0.04   -0.06  0.01  0.01   -2.855618      6.608712 
1 1 1 31  6  2  f 51.469  3.8016 48.331  0.0000  0.0000  26.678   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  6  3  o 69.516  3.8445 65.679  0.0000  0.0000  48.679   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  6  4  o 135.311 2.7812 131.888 343.300 343.300 180.827  10.642  188.224  10.642  0.13   -0.04  -0.03 0.02   -2.733429      5.562391 
1 1 1 31  6  5  o 41.342  3.2322 35.580  0.0000  0.0000  17.181   2.6725  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  6  6  o 99.475  2.7140 96.958  269.000 269.000 99.075   7.6359  100.268  7.6359  -0.00  -0.01  0.01  -0.00  -0.5997009     5.427925 
1 1 1 31  6  7  o 70.396  3.8303 62.897  0.0000  0.0000  49.919   5.3928  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  6  8  o 129.454 3.6313 126.177 0.0000  0.0000  168.752  9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  6  9  o 33.785  5.2973 29.870  0.0000  0.0000  11.597   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  6  10 o 45.399  3.4690 39.217  0.0000  0.0000  20.760   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  6  11 o 36.568  5.2856 32.424  0.0000  0.0000  13.601   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  6  12 o 41.815  4.9647 37.509  0.0000  0.0000  17.753   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  6  13 f 87.043  4.9345 84.808  0.0000  0.0000  76.979   8.5903  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  6  14 o 38.472  12.996 21.681  0.0000  0.0000  16.131   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  6  15 o 85.351  7.0732 80.546  0.0000  0.0000  75.309   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  6  16 o 92.910  6.6776 86.957  0.0000  0.0000  89.005   12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  6  17 o 35.858  12.593 25.850  0.0000  0.0000  13.649   11.215  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  6  18 o 43.126  15.463 35.010  0.0000  0.0000  21.285   16.990  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  6  19 o 76.971  9.1764 63.640  0.0000  0.0000  63.187   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  6  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  7  0  f 53.761  3.3733 46.396  0.0000  0.0000  29.064   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  7  1  o 46.483  4.3634 40.731  0.0000  0.0000  21.810   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  7  2  o 33.549  5.1922 14.445  0.0000  0.0000  11.406   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  7  3  o 128.464 2.7323 125.228 212.800 212.800 163.169  9.9266  169.421  9.9266  -0.20  -0.13  -0.06 -0.13  -2.433296      5.464638 
1 1 1 31  7  4  o 52.557  3.7230 47.852  0.0000  0.0000  27.823   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  7  5  o 46.304  4.3804 38.808  0.0000  0.0000  21.667   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  7  6  o 156.690 3.5483 152.724 0.0000  0.0000  247.306  11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  7  7  o 111.970 2.7137 109.129 21.700  21.700  122.174  8.5903  130.859  8.5903  0.11   0.04   -0.01 -0.01  -3.878632      5.427372 
1 1 1 31  7  8  o 89.630  2.9019 85.198  0.0000  0.0000  80.749   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  7  9  o 40.711  4.6890 24.871  0.0000  0.0000  16.799   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  7  10 o 15.191  6.4602 9.2675  0.0000  0.0000  0.1432   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  7  11 o 87.330  3.0603 82.762  0.0000  0.0000  76.740   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  7  12 o 110.128 3.3585 107.341 0.0000  0.0000  122.221  7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  7  13 o 33.206  5.0302 28.025  0.0000  0.0000  11.215   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  7  14 o 66.644  3.1509 63.238  0.0000  0.0000  44.717   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  7  15 o 47.179  6.9292 43.714  0.0000  0.0000  23.051   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  7  16 o 27.428  11.558 23.192  0.0000  0.0000  2.9112   10.833  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  7  17 o 33.662  12.966 29.200  0.0000  0.0000  10.308   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  7  18 o 55.296  12.653 49.572  0.0000  0.0000  35.554   13.697  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  7  19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  8  0  o 44.133  4.9203 38.177  0.0000  0.0000  19.758   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  8  1  o 99.683  2.9727 97.131  63.500  63.500  110.338  8.3517  90.962   8.3517  0.42   0.84   0.09  -0.13  9.718773       5.945485 
1 1 1 31  8  2  o 32.123  4.6055 21.332  0.0000  0.0000  10.452   2.9589  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  8  3  o 35.248  4.8066 30.826  0.0000  0.0000  12.599   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  8  4  o 93.156  3.9703 90.798  0.0000  0.0000  87.621   7.3972  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  8  5  o 87.885  2.9321 83.876  90.900  90.900  69.629   7.2541  86.953   7.2541  -0.01  0.85   0.12  0.00   -9.856010      5.864112 
1 1 1 31  8  6  o 79.754  3.1415 77.374  0.0000  0.0000  63.998   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  8  7  o 12.938  5.7747 5.1617  0.0000  0.0000  -1.1931  3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  8  8  o 45.349  4.2095 42.164  0.0000  0.0000  20.808   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  8  9  o 33.693  5.0283 29.869  0.0000  0.0000  11.549   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  8  10 o 110.391 3.4369 107.587 0.0000  0.0000  122.842  7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  8  11 o 94.155  3.1426 91.713  0.0000  0.0000  89.244   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  8  12 o 217.015 4.5961 211.520 0.0000  0.0000  477.909  19.949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  8  13 o 89.411  3.0691 86.936  0.0000  0.0000  80.511   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  8  14 o 32.356  6.7145 21.495  0.0000  0.0000  11.215   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  8  15 o 62.586  3.7746 55.680  0.0000  0.0000  39.611   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  8  16 o 62.859  6.8709 52.815  0.0000  0.0000  40.995   8.6381  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  8  17 o 114.701 7.9262 111.484 0.0000  0.0000  138.448  18.183  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  9  0  o 109.727 3.0064 106.619 226.800 226.800 132.053  9.3062  111.961  9.3062  -0.12  -0.13  0.00  -0.01  9.155388       6.012822 
1 1 1 31  9  1  o 41.393  3.5742 36.713  0.0000  0.0000  17.276   2.9589  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  9  2  o 19.480  6.9135 9.3683  0.0000  0.0000  3.4361   3.3884  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  9  3  o 88.736  3.6841 85.991  0.0000  0.0000  79.461   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  9  4  o 21.912  7.2737 17.747  0.0000  0.0000  4.7724   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  9  5  o 81.598  3.0413 79.194  0.0000  0.0000  67.005   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  9  6  f 50.912  3.9839 40.835  0.0000  0.0000  26.201   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  9  7  o 82.916  3.4246 79.323  0.0000  0.0000  69.295   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  9  8  o 47.158  4.3516 43.947  0.0000  0.0000  22.526   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  9  9  o 30.885  5.8524 22.605  0.0000  0.0000  10.070   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  9  10 o 61.006  3.2465 54.328  0.0000  0.0000  37.511   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  9  11 o 125.327 3.2749 122.154 0.0000  0.0000  158.396  8.2085  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  9  12 o 62.211  4.1425 57.316  0.0000  0.0000  39.229   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  9  13 o 31.568  7.0575 27.090  0.0000  0.0000  10.738   4.3429  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  9  14 o 149.489 3.8789 145.703 0.0000  0.0000  226.164  11.597  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  9  15 o 42.659  5.2022 27.617  0.0000  0.0000  18.612   4.4383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  10 0  o 67.470  3.0769 63.745  0.0000  0.0000  45.815   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  10 1  o 93.883  3.2279 90.968  0.0000  0.0000  88.767   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  10 2  o 39.101  5.0653 30.433  0.0000  0.0000  15.558   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  10 3  o 52.031  3.8065 45.956  0.0000  0.0000  27.346   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  10 4  o 36.157  3.9597 24.611  0.0000  0.0000  13.220   2.8634  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  10 5  f 85.522  3.0413 82.484  0.0000  0.0000  73.638   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  10 6  f 67.720  3.3122 64.513  0.0000  0.0000  46.245   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  10 7  f 23.955  6.8345 12.370  0.0000  0.0000  6.1087   3.4361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  10 8  o 49.040  3.8926 31.582  0.0000  0.0000  24.339   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  10 9  o 120.779 3.2401 114.395 0.0000  0.0000  147.086  7.8267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  10 10 o 72.104  3.3425 67.652  0.0000  0.0000  52.449   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  10 11 o 33.654  5.4596 28.618  0.0000  0.0000  11.597   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  10 12 o 21.144  7.3962 11.929  0.0000  0.0000  4.2474   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  10 13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 31  11 0  o 30.238  4.7349 19.534  0.0000  0.0000  9.3062   2.8634  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  11 1  o 51.733  3.7362 37.611  0.0000  0.0000  27.060   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  11 2  o 24.948  7.2324 3.3107  0.0000  0.0000  6.6336   3.8179  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  11 3  o 87.971  2.9837 84.805  0.0000  0.0000  77.933   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  11 4  o 73.139  2.8384 68.602  0.0000  0.0000  53.833   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  11 5  o 70.180  2.9241 64.963  0.0000  0.0000  49.585   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  11 6  o 38.173  4.3757 25.384  0.0000  0.0000  14.794   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  11 7  o 30.104  5.7542 25.138  0.0000  0.0000  9.5925   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  11 8  o 26.044  7.1898 19.423  0.0000  0.0000  7.3018   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  11 9  o 39.100  4.0889 32.494  0.0000  0.0000  15.510   3.1975  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  12 0  o 42.615  3.6956 33.064  0.0000  0.0000  18.374   3.1498  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  12 1  o 44.561  4.9801 37.169  0.0000  0.0000  20.283   4.4383  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 31  12 2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  0  0  f 13.561  8.2756 7.3137  0.0000  0.0000  1.8135   4.1520  1.8135   4.1520  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 32  0  1  o 164.168 4.3236 164.168 0.0000  0.0000  271.168  14.174  271.168  14.174  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 32  0  2  o 25.737  8.2310 23.664  0.0000  0.0000  8.4472   3.7225  8.4472   3.7225  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 32  0  3  o 34.706  6.2880 32.118  0.0000  0.0000  13.172   3.9611  13.172   3.9611  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 32  0  4  o 98.030  4.7460 98.030  0.0000  0.0000  97.262   9.2585  97.262   9.2585  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 32  0  5  o 33.762  6.9604 33.161  0.0000  0.0000  12.838   4.1520  12.838   4.1520  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 32  0  6  o 49.788  18.732 49.562  0.0000  0.0000  35.316   17.372  35.316   17.372  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 32  0  7  o 153.720 8.0409 153.720 0.0000  0.0000  242.009  24.578  242.009  24.578  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 32  0  8  o 183.821 8.5027 183.821 0.0000  0.0000  346.047  31.116  346.047  31.116  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 32  0  9  o 38.399  17.970 1.5115  0.0000  0.0000  23.098   15.319  23.098   15.319  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 32  0  10 o 208.469 10.263 208.469 0.0000  0.0000  449.799  42.570  449.799  42.570  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 32  0  11 o 97.084  9.5842 97.084  0.0000  0.0000  99.409   18.278  99.409   18.278  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 32  0  12 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  0  13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  0  14 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  0  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  0  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  0  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  0  18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  0  19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  0  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  0  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  1  0  o 77.602  2.0296 70.505  256.800 256.800 54.596   4.4383  66.575   4.4383  -0.14  -0.59  0.07  -0.03  -7.718010      4.059209 
1 1 1 32  1  1  o 137.731 2.7737 134.211 240.500 240.500 177.963  10.786  204.450  10.786  -0.43  -0.76  0.07  -0.11  -9.615448      5.547458 
1 1 1 32  1  2  o 71.829  3.5033 65.943  257.100 257.100 49.633   7.1109  54.740   7.1109  -0.02  -0.10  0.01  -0.01  -3.554588      7.006579 
1 1 1 32  1  3  o 62.121  4.1869 58.669  0.0000  0.0000  38.895   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  1  4  f 50.347  4.8817 44.367  0.0000  0.0000  25.628   4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  1  5  o 115.181 3.6876 112.265 0.0000  0.0000  133.532  8.4949  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  1  6  o 89.747  3.6692 86.855  0.0000  0.0000  81.083   6.5859  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  1  7  o 187.498 4.1234 182.751 0.0000  0.0000  354.542  15.463  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  1  8  o 97.584  6.1865 94.808  0.0000  0.0000  97.023   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  1  9  o 229.863 7.0072 224.042 0.0000  0.0000  541.382  32.214  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  1  10 f 70.343  7.8022 62.423  0.0000  0.0000  51.112   10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  1  11 o 209.137 6.5378 203.840 0.0000  0.0000  448.368  27.346  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  1  12 o 34.475  14.278 30.768  0.0000  0.0000  6.7768   16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  1  13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  1  14 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  1  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  1  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  1  17 o 206.944 20.306 201.707 0.0000  0.0000  551.452  84.042  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  1  18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  1  19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  1  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  1  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  2  0  o 84.221  3.6266 79.673  0.0000  0.0000  71.348   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  2  1  o 76.234  3.3805 72.164  0.0000  0.0000  58.414   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  2  2  o 40.810  3.5667 36.966  0.0000  0.0000  16.751   2.9112  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  2  3  o 84.443  3.1196 80.900  77.100  77.100  68.675   7.4450  75.309   7.4450  0.03   0.15   0.02  -0.01  -3.927872      6.239271 
1 1 1 32  2  4  o 83.476  4.1163 81.123  0.0000  0.0000  70.250   6.8723  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  2  5  o 22.590  7.3187 14.701  0.0000  0.0000  5.1065   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  2  6  o 67.591  3.4598 64.280  0.0000  0.0000  45.958   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  2  7  o 14.601  5.5929 7.3516  0.0000  0.0000  1.4794   2.2908  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  2  8  o 165.073 4.0475 160.895 0.0000  0.0000  274.700  13.363  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  2  9  o 79.387  3.2763 75.097  0.0000  0.0000  63.378   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  2  10 o 127.463 6.6459 124.234 0.0000  0.0000  166.557  16.942  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  2  11 o 58.841  14.245 53.314  0.0000  0.0000  40.184   16.608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  2  12 f 42.728  16.076 36.606  0.0000  0.0000  18.565   18.660  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  2  13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  2  14 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  2  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  2  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  2  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  2  18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  2  19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  2  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  2  21 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  3  0  o 33.891  6.0630 28.210  0.0000  0.0000  12.026   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  3  1  o 38.864  5.4645 32.652  0.0000  0.0000  15.319   4.2474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  3  2  o 122.125 3.6147 119.033 0.0000  0.0000  150.092  8.8290  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  3  3  f 104.702 3.6237 101.784 0.0000  0.0000  110.338  7.5881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  3  4  o 36.448  5.1065 31.059  0.0000  0.0000  13.458   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  3  5  f 41.369  4.9605 35.524  0.0000  0.0000  17.324   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  3  6  o 117.697 3.2275 114.722 216.400 216.400 134.534  10.738  145.463  10.738  -0.14  -0.10  -0.01 -0.02  -4.642792      6.454976 
1 1 1 32  3  7  o 47.688  4.8036 42.344  0.0000  0.0000  23.003   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  3  8  o 140.260 4.1681 136.709 0.0000  0.0000  198.532  11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  3  9  o 54.091  3.3527 50.486  0.0000  0.0000  29.446   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  3  10 o 60.480  3.4720 57.231  0.0000  0.0000  36.843   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  3  11 o 24.252  10.626 8.7277  0.0000  0.0000  -1.0022  9.8312  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  3  12 o 74.763  11.522 71.436  0.0000  0.0000  60.514   17.228  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  3  13 f 79.564  10.947 76.741  0.0000  0.0000  68.293   17.419  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  3  14 o 122.369 9.2235 119.271 0.0000  0.0000  158.492  22.573  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  3  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  3  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  3  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  3  18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  3  19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  3  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  4  0  o 42.037  4.4844 32.243  0.0000  0.0000  17.849   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  4  1  o 39.249  5.1069 33.299  0.0000  0.0000  15.606   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  4  2  o 78.298  6.4304 74.797  0.0000  0.0000  62.566   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  4  3  o 51.799  4.1460 41.814  0.0000  0.0000  27.060   4.2952  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  4  4  o 18.699  6.2180 9.6286  0.0000  0.0000  3.3884   2.7203  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  4  5  o 93.136  3.3819 89.674  0.0000  0.0000  87.240   6.2996  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  4  6  o 55.546  4.0382 49.843  0.0000  0.0000  31.116   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  4  7  o 121.696 3.8627 118.614 0.0000  0.0000  149.329  9.4016  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  4  8  o 43.010  4.3829 27.889  0.0000  0.0000  18.708   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  4  9  o 32.331  4.7236 25.592  0.0000  0.0000  10.595   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  4  10 o 53.979  3.4481 49.598  0.0000  0.0000  29.350   3.7225  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  4  11 o 29.335  4.8807 19.896  0.0000  0.0000  8.7335   2.8634  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  4  12 o 34.739  11.792 27.301  0.0000  0.0000  12.695   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  4  13 o 67.714  12.255 63.964  0.0000  0.0000  51.685   15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  4  14 o 55.787  15.876 50.427  0.0000  0.0000  37.702   18.565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  4  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  4  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  4  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  4  18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  4  19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  4  20 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  5  0  o 44.841  3.5654 39.640  0.0000  0.0000  20.235   3.1975  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  5  1  o 89.119  3.0524 86.609  0.0000  0.0000  79.795   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  5  2  o 62.546  4.1584 59.080  0.0000  0.0000  39.468   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  5  3  o 91.227  4.1851 88.916  0.0000  0.0000  83.994   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  5  4  o 40.552  4.8251 35.436  0.0000  0.0000  16.656   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  5  5  o 74.322  3.3712 71.591  0.0000  0.0000  55.599   5.0110  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  5  6  o 81.761  2.9477 78.683  0.0000  0.0000  67.196   4.8201  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  5  7  o 75.578  3.5362 72.803  0.0000  0.0000  57.555   5.3451  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  5  8  o 144.917 4.4458 141.246 0.0000  0.0000  212.563  12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  5  9  o 16.809  7.0312 6.5470  0.0000  0.0000  0.6681   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  5  10 o 24.983  6.9270 10.651  0.0000  0.0000  6.6336   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  5  11 o 52.802  4.4288 49.560  0.0000  0.0000  28.253   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  5  12 o 61.688  3.2106 54.413  0.0000  0.0000  38.322   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  5  13 o 88.900  5.8246 85.626  0.0000  0.0000  80.845   10.356  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  5  14 o 127.835 5.6372 124.600 0.0000  0.0000  167.082  14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  5  15 f 73.920  11.234 70.320  0.0000  0.0000  59.941   16.608  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  5  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  5  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  5  18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  5  19 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  6  0  f 10.471  5.0390 2.1141  0.0000  0.0000  -4.5815  3.1021  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  6  1  o 42.467  4.7762 35.853  0.0000  0.0000  18.278   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  6  2  o 67.816  3.3075 62.720  0.0000  0.0000  46.292   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  6  3  o 38.312  3.6124 35.143  0.0000  0.0000  14.794   2.7680  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  6  4  f 88.751  3.6566 85.849  0.0000  0.0000  79.413   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  6  5  o 65.035  4.4396 61.726  0.0000  0.0000  42.808   5.7746  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  6  6  o 116.777 3.8007 113.820 0.0000  0.0000  137.589  8.8767  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  6  7  o 30.712  6.7854 21.605  0.0000  0.0000  10.070   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  6  8  o 25.230  6.1094 15.817  0.0000  0.0000  6.7768   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  6  9  o 48.061  4.9153 44.927  0.0000  0.0000  23.480   4.7247  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  6  10 o 53.807  5.2330 48.847  0.0000  0.0000  29.493   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  6  11 o 104.013 4.3589 101.379 0.0000  0.0000  109.575  9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  6  12 o 54.104  4.7633 49.731  0.0000  0.0000  29.732   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  6  13 o 65.657  3.9978 60.024  0.0000  0.0000  43.620   5.2496  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  6  14 o 69.421  8.3870 65.005  0.0000  0.0000  50.874   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  6  15 o 48.863  12.499 43.801  0.0000  0.0000  27.775   12.265  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  6  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  6  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 32  7  0  o 14.912  5.9531 2.7404  0.0000  0.0000  1.1931   2.6725  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  7  1  o 58.184  3.5680 54.619  0.0000  0.0000  34.123   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  7  2  o 99.358  3.8666 96.843  0.0000  0.0000  99.648   7.6836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  7  3  o 119.171 4.2450 116.152 0.0000  0.0000  143.650  10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  7  4  o 47.113  4.4064 42.303  0.0000  0.0000  22.478   4.1520  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  7  5  o 49.941  3.5358 45.303  0.0000  0.0000  25.151   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  7  6  o 150.080 3.7841 146.279 0.0000  0.0000  227.453  11.358  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  7  7  o 70.492  3.8929 67.706  0.0000  0.0000  50.206   5.4883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  7  8  o 18.465  6.9816 4.8329  0.0000  0.0000  2.6248   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  7  9  o 66.986  3.7047 62.862  0.0000  0.0000  45.290   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  7  10 o 25.372  7.4291 18.119  0.0000  0.0000  6.8245   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  7  11 o 81.075  3.5024 77.942  0.0000  0.0000  66.336   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  7  12 o 34.732  4.6032 25.720  0.0000  0.0000  12.265   3.1975  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  7  13 o 71.142  4.5616 68.019  0.0000  0.0000  51.447   6.4905  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  7  14 o 33.962  7.1143 29.079  0.0000  0.0000  12.408   4.6770  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  7  15 o 91.240  7.4536 87.980  0.0000  0.0000  87.001   13.601  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  7  16 o 28.267  11.800 15.345  0.0000  0.0000  4.0088   11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  8  0  o 60.349  4.1121 55.413  0.0000  0.0000  36.843   4.9633  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  8  1  o 74.890  4.1421 71.389  0.0000  0.0000  56.744   6.2041  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  8  2  o 136.520 2.8440 133.065 8.2000  8.2000  195.096  10.977  181.876  10.977  0.14   0.02   -0.01 -0.00  4.841644       5.688014 
1 1 1 32  8  3  o 52.683  3.3517 41.235  0.0000  0.0000  27.966   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  8  4  o 99.174  2.4744 96.618  70.100  70.100  108.190  6.9200  90.533   6.9200  0.26   0.71   0.08  -0.07  8.902458       4.948850 
1 1 1 32  8  5  o 41.547  4.6522 38.219  0.0000  0.0000  17.515   3.8657  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  8  6  o 47.131  4.1516 42.085  0.0000  0.0000  22.478   3.9134  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  8  7  o 26.195  6.7109 18.716  0.0000  0.0000  7.3495   3.5316  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  8  8  o 138.621 3.6149 135.110 0.0000  0.0000  194.046  10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  8  9  o 23.156  5.0847 11.212  0.0000  0.0000  5.6792   2.2908  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  8  10 o 78.239  3.7514 74.638  0.0000  0.0000  61.898   5.8701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  8  11 o 89.714  4.6280 87.441  0.0000  0.0000  81.847   8.3040  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  8  12 o 43.853  5.6046 38.125  0.0000  0.0000  19.710   4.9156  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  8  13 o 86.391  4.2536 82.028  0.0000  0.0000  75.738   7.3495  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  8  14 o 69.707  4.3817 62.354  0.0000  0.0000  49.394   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  9  0  o 67.925  4.1804 64.965  0.0000  0.0000  46.722   5.6792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  9  1  o 42.278  3.5558 30.613  0.0000  0.0000  18.040   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  9  2  o 107.508 2.5984 104.773 132.500 132.500 127.996  7.8745  105.995  7.8745  -0.66  0.72   0.01  0.13   10.23221       5.196888 
1 1 1 32  9  3  o 41.983  4.4902 36.695  0.0000  0.0000  17.897   3.7702  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  9  4  o 86.691  3.5232 84.378  0.0000  0.0000  75.881   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  9  5  o 30.555  7.0827 18.303  0.0000  0.0000  10.070   4.2474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  9  6  o 94.123  3.0422 91.277  0.0000  0.0000  89.244   5.7269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  9  7  o 49.840  3.3035 46.256  0.0000  0.0000  25.055   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  9  8  o 46.941  4.4734 36.792  0.0000  0.0000  22.383   4.1997  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  9  9  o 87.397  4.0135 82.996  0.0000  0.0000  77.361   7.0154  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  9  10 o 68.251  3.7060 64.840  0.0000  0.0000  47.104   5.0588  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  9  11 o 86.945  3.7600 82.835  0.0000  0.0000  76.502   6.5382  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  10 0  o 140.883 3.9464 137.316 0.0000  0.0000  200.918  11.120  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  10 1  o 33.392  4.8592 26.105  0.0000  0.0000  11.358   3.2452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  10 2  o 53.571  3.7416 49.028  0.0000  0.0000  29.016   4.0088  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  10 3  o 82.045  4.0718 78.222  0.0000  0.0000  68.198   6.6814  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  10 4  o 55.844  3.5466 48.630  0.0000  0.0000  31.498   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  10 5  o 96.795  3.1555 94.227  0.0000  0.0000  94.446   6.1087  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  10 6  o 40.786  3.4518 36.248  0.0000  0.0000  16.799   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  10 7  f 49.657  4.0846 44.525  0.0000  0.0000  25.007   4.0565  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 32  10 8  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  0  0  o 37.388  18.145 28.755  0.0000  0.0000  22.239   15.749  22.239   15.749  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 33  0  1  o 157.383 9.5489 157.383 0.0000  0.0000  256.231  29.828  256.231  29.828  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 33  0  2  o 73.278  16.977 73.262  0.0000  0.0000  64.714   21.619  64.714   21.619  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 33  0  3  o 25.115  16.246 12.876  0.0000  0.0000  2.8634   18.565  2.8634   18.565  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 33  0  4  o 71.208  13.027 71.208  0.0000  0.0000  57.221   16.799  57.221   16.799  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 33  0  5  f 27.945  15.269 24.507  0.0000  0.0000  12.122   11.979  12.122   11.979  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 33  0  6  o 99.813  7.4704 99.787  0.0000  0.0000  102.941  14.747  102.941  14.747  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 33  0  7  o 125.383 8.9997 125.383 0.0000  0.0000  163.455  22.335  163.455  22.335  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 33  0  8  f 204.236 9.6026 204.236 0.0000  0.0000  431.664  39.038  431.664  39.038  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 33  0  9  o 120.555 9.9489 120.555 0.0000  0.0000  152.717  23.671  152.717  23.671  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 33  0  10 o 140.833 11.045 140.833 0.0000  0.0000  209.843  30.734  209.843  30.734  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 33  0  11 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  0  12 o 65.236  15.614 65.201  0.0000  0.0000  51.828   17.658  51.828   17.658  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 33  0  13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  0  14 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  0  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  0  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  0  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  0  18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  1  0  o 93.011  5.7468 90.657  0.0000  0.0000  88.003   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  1  1  o 121.842 6.5216 118.758 0.0000  0.0000  151.810  15.892  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  1  2  o 80.762  8.2138 77.366  0.0000  0.0000  67.625   13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  1  3  o 45.735  12.487 38.013  0.0000  0.0000  23.528   11.740  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  1  4  o 84.057  7.2673 81.928  0.0000  0.0000  72.827   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  1  5  o 47.708  10.535 33.082  0.0000  0.0000  25.103   9.7834  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  1  6  o 124.751 5.7192 121.593 0.0000  0.0000  158.730  14.269  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  1  7  o 33.800  11.926 24.130  0.0000  0.0000  11.454   10.070  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  1  8  o 75.731  6.6799 72.986  0.0000  0.0000  58.939   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  1  9  o 142.074 7.2893 138.475 0.0000  0.0000  208.697  20.712  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  1  10 o 50.426  12.224 44.228  0.0000  0.0000  28.969   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  1  11 o 98.872  7.9402 96.369  0.0000  0.0000  101.986  15.701  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  1  12 f 66.467  14.510 63.608  0.0000  0.0000  51.876   18.756  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  1  13 o 63.808  13.164 58.568  0.0000  0.0000  46.770   16.226  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  1  14 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  1  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  1  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  1  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  1  18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  2  0  f 51.359  11.848 47.632  0.0000  0.0000  29.398   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  2  1  o 117.445 5.9734 114.470 0.0000  0.0000  140.691  14.031  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  2  2  o 115.338 7.0135 112.417 0.0000  0.0000  136.777  16.178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  2  3  o 57.746  10.894 54.751  0.0000  0.0000  36.604   12.122  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  2  4  o 32.244  12.160 25.164  0.0000  0.0000  9.1630   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  2  5  o 82.825  6.1942 79.117  0.0000  0.0000  70.202   10.261  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  2  6  o 47.170  10.800 42.599  0.0000  0.0000  24.673   9.9743  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  2  7  o 98.173  6.2953 95.687  0.0000  0.0000  98.741   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  2  8  o 50.036  11.851 45.240  0.0000  0.0000  28.205   11.692  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  2  9  o 48.839  11.012 45.914  0.0000  0.0000  26.630   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  2  10 o 101.163 6.0385 98.302  0.0000  0.0000  104.897  12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  2  11 o 24.608  10.793 10.724  0.0000  0.0000  -0.9068  10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  2  12 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  2  13 o 40.166  15.976 26.234  0.0000  0.0000  14.651   19.185  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  2  14 o 36.678  15.241 31.442  0.0000  0.0000  9.3062   18.421  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  2  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  2  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  2  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  2  18 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  3  0  o 60.101  8.7348 53.599  0.0000  0.0000  37.750   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  3  1  o 73.168  8.5771 70.136  0.0000  0.0000  55.885   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  3  2  o 153.303 6.1016 149.419 0.0000  0.0000  240.291  18.708  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  3  3  o 64.630  8.5288 60.824  0.0000  0.0000  43.620   11.024  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  3  4  o 66.626  8.6672 62.851  0.0000  0.0000  46.436   11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  3  5  o 73.218  8.4735 70.233  0.0000  0.0000  55.980   12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  3  6  o 131.639 9.9698 128.305 0.0000  0.0000  183.976  26.248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  3  7  o 49.602  10.788 46.119  0.0000  0.0000  27.298   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  3  8  o 86.033  9.0974 83.418  0.0000  0.0000  78.077   15.653  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  3  9  o 57.871  11.373 54.393  0.0000  0.0000  37.416   12.695  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  3  10 o 100.452 7.4352 96.105  0.0000  0.0000  104.707  14.938  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  3  11 o 38.206  15.536 29.890  0.0000  0.0000  11.263   18.660  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  3  12 o 33.772  14.532 29.822  0.0000  0.0000  3.6748   17.753  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  3  13 o 35.140  14.951 24.995  0.0000  0.0000  6.0610   18.421  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  3  14 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  3  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  3  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  3  17 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  4  0  o 35.471  12.794 20.158  0.0000  0.0000  12.456   11.645  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  4  1  o 81.704  7.5642 78.796  0.0000  0.0000  69.104   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  4  2  o 84.572  8.0131 81.565  0.0000  0.0000  74.354   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  4  3  o 29.376  12.413 24.763  0.0000  0.0000  2.8634   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  4  4  o 56.395  10.629 53.558  0.0000  0.0000  34.934   11.549  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  4  5  o 32.914  11.818 29.811  0.0000  0.0000  10.595   9.9266  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  4  6  o 59.235  9.1847 56.437  0.0000  0.0000  37.034   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  4  7  o 102.512 6.5875 99.916  0.0000  0.0000  108.190  13.506  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  4  8  o 60.765  9.0319 58.053  0.0000  0.0000  38.991   10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  4  9  o 70.038  9.6760 67.117  0.0000  0.0000  52.162   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  4  10 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  4  11 o 67.127  14.659 63.306  0.0000  0.0000  53.308   19.137  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  4  12 o 32.667  14.381 20.607  0.0000  0.0000  0.9068   18.183  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  4  13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  4  14 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  4  15 o 113.421 10.225 110.282 0.0000  0.0000  139.307  23.194  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  4  16 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  5  0  o 33.833  12.875 23.531  0.0000  0.0000  10.165   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  5  1  o 40.006  11.898 28.306  0.0000  0.0000  17.849   10.213  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  5  2  o 41.120  3.4238 33.637  0.0000  0.0000  17.038   2.8157  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  5  3  o 75.432  3.5114 72.753  0.0000  0.0000  57.364   5.2974  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  5  4  o 23.705  7.7697 12.691  0.0000  0.0000  5.6792   4.2474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  5  5  o 56.304  4.6195 54.092  0.0000  0.0000  32.166   5.2019  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  5  6  o 103.807 7.3328 101.178 0.0000  0.0000  111.722  15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  5  7  o 42.360  13.343 32.130  0.0000  0.0000  20.378   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  5  8  o 88.734  8.3095 86.095  0.0000  0.0000  82.419   14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  5  9  o 78.647  8.6168 74.781  0.0000  0.0000  65.048   13.554  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  5  10 o 87.328  9.1810 84.973  0.0000  0.0000  80.988   16.035  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  5  11 o 81.257  9.9258 74.320  0.0000  0.0000  71.109   16.131  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  5  12 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  5  13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  5  14 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  5  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  6  0  o 25.758  6.0294 9.1924  0.0000  0.0000  7.0632   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  6  1  o 67.173  3.8365 62.777  0.0000  0.0000  45.576   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  6  2  o 61.070  4.8451 53.939  0.0000  0.0000  37.893   5.9178  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  6  3  o 54.026  3.9310 50.401  0.0000  0.0000  29.493   4.2474  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  6  4  o 50.430  4.4479 45.713  0.0000  0.0000  25.771   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  6  5  o 52.451  3.4121 45.459  0.0000  0.0000  27.728   3.5793  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  6  6  o 14.184  6.0376 9.0686  0.0000  0.0000  0.0954   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  6  7  o 29.111  6.1716 23.918  0.0000  0.0000  9.0199   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  6  8  o 37.875  6.1111 23.970  0.0000  0.0000  14.747   4.6292  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  6  9  o 69.168  7.9347 64.826  0.0000  0.0000  50.206   10.977  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  6  10 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  6  11 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  6  12 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  6  13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  6  14 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  7  0  o 16.183  6.9107 1.9097  0.0000  0.0000  0.0954   3.9611  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  7  1  o 11.064  5.0427 1.5844  0.0000  0.0000  -1.5749  2.4817  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  7  2  o 38.348  4.7292 30.454  0.0000  0.0000  14.938   3.6270  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  7  3  o 134.673 3.8981 131.263 0.0000  0.0000  183.356  10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  7  4  o 110.770 4.0930 107.965 0.0000  0.0000  124.226  9.0676  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  7  5  o 107.550 4.4152 104.826 0.0000  0.0000  117.401  9.4971  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  7  6  o 95.605  3.6191 93.185  0.0000  0.0000  92.346   6.9200  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  7  7  o 55.680  4.0285 52.036  0.0000  0.0000  31.402   4.4861  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  7  8  o 24.090  6.2041 16.188  0.0000  0.0000  6.2041   3.0066  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  7  9  o 88.545  3.4225 85.688  0.0000  0.0000  79.127   6.0610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  7  10 o 86.809  4.1782 83.251  0.0000  0.0000  76.406   7.2541  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  7  11 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  7  12 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 33  8  0  o 38.460  4.5292 33.008  0.0000  0.0000  15.033   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  8  1  o 55.018  4.1637 50.269  0.0000  0.0000  30.687   4.5815  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  8  2  o 18.415  7.0749 11.447  0.0000  0.0000  2.4817   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  8  3  o 108.703 3.7098 105.950 0.0000  0.0000  119.453  8.0654  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  8  4  o 29.725  6.3657 18.562  0.0000  0.0000  9.4494   3.6748  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  8  5  o 23.279  6.3752 10.803  0.0000  0.0000  5.7746   3.0543  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  8  6  o 27.893  6.0719 16.474  0.0000  0.0000  8.3040   3.2930  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  8  7  o 61.816  4.5550 57.457  0.0000  0.0000  38.847   5.6314  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  8  8  o 56.486  4.5624 51.993  0.0000  0.0000  32.452   5.1542  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  8  9  o 60.141  4.8406 56.644  0.0000  0.0000  36.891   5.8223  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  9  0  o 23.882  8.0274 7.6432  0.0000  0.0000  5.7269   4.5338  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  9  1  o 21.272  7.6029 8.1116  0.0000  0.0000  4.1520   4.1043  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  9  2  o 130.802 3.6486 127.489 0.0000  0.0000  172.952  9.5448  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  9  3  o 46.483  3.7475 42.700  0.0000  0.0000  21.858   3.4839  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  9  4  o 34.059  4.9042 28.083  0.0000  0.0000  11.836   3.3407  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 33  9  5  o 71.581  3.8003 67.005  0.0000  0.0000  51.876   5.4405  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  0  0  o 22.192  14.722 19.056  0.0000  0.0000  -0.7636  16.513  -0.7636  16.513  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 34  0  1  o 30.607  17.157 23.264  0.0000  0.0000  14.794   15.606  14.794   15.606  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 34  0  2  o 62.272  11.656 60.288  0.0000  0.0000  43.858   13.076  43.858   13.076  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 34  0  3  o 21.945  13.731 20.675  0.0000  0.0000  4.4383   12.074  4.4383   12.074  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 34  0  4  o 63.927  15.192 63.927  0.0000  0.0000  49.585   16.847  49.585   16.847  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 34  0  5  o 36.464  19.102 35.951  0.0000  0.0000  22.239   18.135  22.239   18.135  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 34  0  6  o 172.923 9.5551 172.923 0.0000  0.0000  310.875  32.834  310.875  32.834  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 34  0  7  o 32.440  18.360 19.200  0.0000  0.0000  16.847   18.087  16.847   18.087  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 34  0  8  o 180.515 11.558 180.515 0.0000  0.0000  344.616  41.377  344.616  41.377  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 34  0  9  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  0  10 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  0  11 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  0  12 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  0  13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  0  14 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  0  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  1  0  o 57.060  10.724 53.164  0.0000  0.0000  35.936   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  1  1  o 133.743 6.0840 130.357 0.0000  0.0000  183.308  16.274  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  1  2  o 43.851  10.693 36.118  0.0000  0.0000  21.476   9.3062  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  1  3  o 43.936  11.687 39.534  0.0000  0.0000  21.858   10.452  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  1  4  o 23.674  10.610 13.328  0.0000  0.0000  -3.1021  10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  1  5  o 73.567  8.4333 70.733  0.0000  0.0000  56.744   12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  1  6  o 68.242  10.245 63.738  0.0000  0.0000  49.872   13.983  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  1  7  o 141.400 6.7502 137.819 0.0000  0.0000  206.120  19.090  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  1  8  f 86.430  8.1721 82.921  0.0000  0.0000  78.172   14.126  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  1  9  o 155.510 7.3960 151.573 0.0000  0.0000  251.506  23.003  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  1  10 o 51.616  11.848 45.105  0.0000  0.0000  30.496   11.979  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  1  11 o 111.232 7.1866 108.417 0.0000  0.0000  128.807  15.988  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  1  12 o 68.293  9.1544 64.959  0.0000  0.0000  49.728   12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  1  13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  1  14 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  1  15 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  2  0  o 48.418  11.162 43.320  0.0000  0.0000  26.296   10.595  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  2  1  o 54.736  11.483 50.310  0.0000  0.0000  33.645   12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  2  2  o 21.220  10.016 14.250  0.0000  0.0000  -11.2152 11.263  ?        ?       0.00   -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  2  3  o 27.883  10.325 19.749  0.0000  0.0000  6.9677   7.6359  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  2  4  o 118.148 6.3014 115.155 0.0000  0.0000  143.363  14.890  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  2  5  o 66.926  9.5197 64.065  0.0000  0.0000  47.533   12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  2  6  f 123.488 5.7970 120.363 0.0000  0.0000  155.962  14.317  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  2  7  o 35.444  11.935 31.935  0.0000  0.0000  13.410   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  2  8  o 105.149 6.2180 102.450 0.0000  0.0000  113.631  13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  2  9  o 60.277  8.0758 55.338  0.0000  0.0000  38.132   9.7357  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  2  10 o 107.613 6.1422 104.888 0.0000  0.0000  119.262  13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  2  11 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  2  12 o 156.611 7.8620 152.648 0.0000  0.0000  257.233  24.626  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  2  13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  2  14 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  3  0  o 100.890 6.8826 98.335  0.0000  0.0000  105.088  13.888  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  3  1  o 47.772  12.495 43.443  0.0000  0.0000  26.153   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  3  2  o 35.611  12.680 28.832  0.0000  0.0000  12.981   11.406  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  3  3  o 52.098  9.6131 47.985  0.0000  0.0000  29.589   9.6403  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  3  4  o 45.485  13.539 32.319  0.0000  0.0000  23.862   13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  3  5  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  3  6  o 29.743  12.146 18.516  0.0000  0.0000  5.2974   11.454  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  3  7  o 112.096 6.7906 109.100 0.0000  0.0000  129.857  15.224  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  3  8  o 38.089  13.575 28.815  0.0000  0.0000  15.558   13.076  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  3  9  o 32.324  13.003 16.519  0.0000  0.0000  7.8745   12.885  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  3  10 o 80.550  9.1538 76.810  0.0000  0.0000  69.200   14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  3  11 o 72.086  10.129 69.279  0.0000  0.0000  56.171   14.604  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  3  12 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  3  13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  3  14 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  4  0  f 66.470  9.7287 62.007  0.0000  0.0000  47.008   12.933  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  4  1  o 114.016 7.7227 111.129 0.0000  0.0000  135.250  17.610  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  4  2  o 28.532  11.504 8.6293  0.0000  0.0000  5.2019   10.118  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  4  3  o 34.900  12.191 27.595  0.0000  0.0000  12.647   10.499  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  4  4  o 126.426 6.6060 123.226 0.0000  0.0000  164.743  16.703  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  4  5  o 46.929  11.636 43.309  0.0000  0.0000  25.055   10.881  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  4  6  o 109.772 7.0213 105.900 0.0000  0.0000  124.989  15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  4  7  o 62.204  10.051 57.618  0.0000  0.0000  41.759   12.504  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  4  8  o 57.598  11.510 52.383  0.0000  0.0000  37.607   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  4  9  o 31.674  12.767 20.548  0.0000  0.0000  7.3495   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  4  10 o 46.735  14.267 40.262  0.0000  0.0000  26.057   14.556  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  4  11 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  4  12 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  4  13 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  5  0  o 58.736  11.831 55.736  0.0000  0.0000  38.991   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  5  1  o 115.658 7.1591 112.731 0.0000  0.0000  138.782  16.560  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  5  2  o 36.048  12.908 32.146  0.0000  0.0000  13.506   11.836  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  5  3  o 56.182  11.566 52.075  0.0000  0.0000  35.745   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  5  4  o 55.699  12.992 52.732  0.0000  0.0000  36.223   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  5  5  o 96.735  7.4496 94.285  0.0000  0.0000  97.691   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  5  6  o 92.582  8.3250 90.217  0.0000  0.0000  90.437   15.415  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  5  7  o 54.355  9.6999 47.873  0.0000  0.0000  32.500   10.165  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  5  8  o 39.616  13.280 31.022  0.0000  0.0000  17.706   12.408  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  5  9  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  5  10 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  5  11 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  6  0  o 102.109 7.7118 99.525  0.0000  0.0000  109.193  15.749  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  6  1  o 91.654  7.5501 88.968  0.0000  0.0000  87.812   13.840  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  6  2  o 53.327  10.486 47.562  0.0000  0.0000  31.737   10.786  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  6  3  f 66.371  9.2038 61.768  0.0000  0.0000  47.008   12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  6  4  o 81.126  8.2946 78.031  0.0000  0.0000  69.391   13.458  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  6  5  o 86.795  8.5227 84.160  0.0000  0.0000  79.651   14.794  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  6  6  o 85.515  8.5944 82.530  0.0000  0.0000  77.408   14.699  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  6  7  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  6  8  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  6  9  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  7  0  o 37.277  13.434 29.030  0.0000  0.0000  14.747   12.838  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  7  1  o 37.861  13.656 20.244  0.0000  0.0000  15.319   13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  7  2  o 52.556  13.106 46.233  0.0000  0.0000  32.500   13.745  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  7  3  o 36.636  13.581 20.986  0.0000  0.0000  13.792   13.220  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  7  4  o 54.227  13.608 48.400  0.0000  0.0000  35.029   14.747  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  7  5  o 50.571  13.848 45.652  0.0000  0.0000  30.734   14.413  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 34  7  6  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 34  8  0  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 35  0  0  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 35  0  1  o 33.067  18.409 6.8224  0.0000  0.0000  18.135   17.801  18.135   17.801  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 35  0  2  o 32.215  17.829 31.219  0.0000  0.0000  17.133   16.560  17.133   16.560  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 35  0  3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 35  0  4  f 26.361  16.149 24.632  0.0000  0.0000  8.7812   15.940  8.7812   15.940  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 35  0  5  o 30.908  16.946 17.317  0.0000  0.0000  15.653   14.794  15.653   14.794  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 35  0  6  o 125.069 11.357 124.150 0.0000  0.0000  167.989  27.966  167.989  27.966  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 35  0  7  o 50.693  17.295 45.165  0.0000  0.0000  35.745   15.701  35.745   15.701  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 35  0  8  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 35  0  9  o 150.762 11.349 150.762 0.0000  0.0000  242.772  33.836  242.772  33.836  0.00   0.00   0.00  0.00   0.000000       0.000000 
1 1 1 35  0  10 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 35  1  0  o 31.867  12.001 22.394  0.0000  0.0000  9.4016   10.404  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  1  1  o 89.825  7.9164 87.025  0.0000  0.0000  84.615   14.222  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  1  2  o 100.152 7.6719 97.258  0.0000  0.0000  104.945  15.367  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  1  3  o 51.558  12.014 45.918  0.0000  0.0000  30.591   12.170  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  1  4  o 57.603  11.297 51.786  0.0000  0.0000  37.463   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  1  5  o 94.659  8.4952 90.953  0.0000  0.0000  94.732   16.083  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  1  6  o 77.566  8.9830 73.374  0.0000  0.0000  63.998   13.935  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  1  7  o 91.766  8.9451 89.222  0.0000  0.0000  89.530   16.417  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  1  8  o 38.969  13.254 32.736  0.0000  0.0000  16.990   12.361  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  1  9  o 71.221  9.4146 66.957  0.0000  0.0000  54.405   13.410  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  1  10 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 35  2  0  o 29.463  12.403 24.086  0.0000  0.0000  3.8179   12.456  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  2  1  o 59.078  8.4820 55.320  0.0000  0.0000  36.891   10.022  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  2  2  f 44.487  11.814 40.917  0.0000  0.0000  22.764   10.690  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  2  3  o 58.045  9.2497 50.308  0.0000  0.0000  35.984   10.738  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  2  4  o 36.123  12.934 24.351  0.0000  0.0000  13.745   11.883  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  2  5  o 74.772  7.8825 64.705  0.0000  0.0000  58.653   11.788  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  2  6  o 85.345  7.7728 82.297  0.0000  0.0000  76.311   13.267  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  2  7  o 56.915  12.458 52.831  0.0000  0.0000  37.463   13.792  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  2  8  o 48.035  12.998 42.244  0.0000  0.0000  27.155   12.790  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  2  9  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 35  2  10 x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 35  3  0  o 78.546  7.5949 74.906  0.0000  0.0000  64.523   11.931  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  3  1  o 94.832  7.8255 91.814  0.0000  0.0000  94.303   14.842  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  3  2  o 85.847  8.7557 83.007  0.0000  0.0000  78.172   15.033  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  3  3  o 42.599  13.328 38.848  0.0000  0.0000  21.094   12.599  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  3  4  o 27.078  12.630 8.7807  0.0000  0.0000  -10.5470 16.751  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  3  5  o 28.538  12.296 24.002  0.0000  0.0000  1.7658   12.742  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  3  6  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 35  3  7  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 35  3  8  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 35  3  9  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 35  4  0  o 54.664  11.816 49.278  0.0000  0.0000  34.170   12.551  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  4  1  o 44.334  12.865 39.184  0.0000  0.0000  22.908   12.074  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  4  2  o 165.216 7.9436 161.033 0.0000  0.0000  286.583  26.248  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  4  3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 35  4  4  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 35  4  5  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 35  4  6  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 35  4  7  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 35  5  0  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 35  5  1  o 118.881 9.3938 115.870 0.0000  0.0000  151.524  22.335  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  5  2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 35  5  3  o 135.945 10.637 132.501 0.0000  0.0000  202.350  28.921  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  5  4  o 125.688 9.8343 122.505 0.0000  0.0000  171.043  24.721  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 35  5  5  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 36  0  0  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 36  0  1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 36  0  2  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 36  0  3  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 36  1  0  o 114.799 10.268 108.810 0.0000  0.0000  143.602  23.576  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 36  1  1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 36  1  2  o 25.387  11.433 17.299  0.0000  0.0000  -3.1498  12.217  ?        ?       -0.00  -0.00  -0.00 -0.00  ?              ?        
1 1 1 36  2  0  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
1 1 1 36  2  1  x ?       ?      0.0000  ?       ?       ?        ?       ?        ?       ?      ?      ?     ?      ?              ?        
# 
#END OF REFLECTIONS
